Entering Link 1 = C:\G09W\l1.exe PID= 4052. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 30-Jan-2013 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\REACT_ANTI_OPT_631 ------------------------------------------------------------------ # opt=tight freq b3lyp/6-31+g geom=connectivity int=grid=ultrafine ------------------------------------------------------------------ 1/7=10,14=-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=10,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=10,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- react_anti_opt_freq_6321G ------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.55827 -0.18332 0.5 C -0.55827 0.18332 -0.5 H 0.66317 -1.26319 0.5495 H 0.25738 0.14902 1.49054 H -0.66317 1.26319 -0.5495 H -0.25738 -0.14902 -1.49054 C 1.87815 0.44097 0.13987 H 1.89058 1.51903 0.10317 C 2.99386 -0.22451 -0.13073 H 3.03378 -1.29893 -0.10667 H 3.9064 0.28163 -0.38349 C -1.87815 -0.44097 -0.13987 H -1.89058 -1.51903 -0.10317 C -2.99386 0.22451 0.13073 H -3.03378 1.29893 0.10667 H -3.9064 -0.28163 0.38349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5431 estimate D2E/DX2 ! ! R2 R(1,3) 1.0861 estimate D2E/DX2 ! ! R3 R(1,4) 1.0873 estimate D2E/DX2 ! ! R4 R(1,7) 1.5038 estimate D2E/DX2 ! ! R5 R(2,5) 1.0861 estimate D2E/DX2 ! ! R6 R(2,6) 1.0873 estimate D2E/DX2 ! ! R7 R(2,12) 1.5038 estimate D2E/DX2 ! ! R8 R(7,8) 1.0788 estimate D2E/DX2 ! ! R9 R(7,9) 1.327 estimate D2E/DX2 ! ! R10 R(9,10) 1.0754 estimate D2E/DX2 ! ! R11 R(9,11) 1.0737 estimate D2E/DX2 ! ! R12 R(12,13) 1.0788 estimate D2E/DX2 ! ! R13 R(12,14) 1.327 estimate D2E/DX2 ! ! R14 R(14,15) 1.0754 estimate D2E/DX2 ! ! R15 R(14,16) 1.0737 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.613 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.5133 estimate D2E/DX2 ! ! A3 A(2,1,7) 112.4107 estimate D2E/DX2 ! ! A4 A(3,1,4) 106.8054 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.8103 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.522 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.613 estimate D2E/DX2 ! ! A8 A(1,2,6) 108.5133 estimate D2E/DX2 ! ! A9 A(1,2,12) 112.4107 estimate D2E/DX2 ! ! A10 A(5,2,6) 106.8054 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.8103 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.522 estimate D2E/DX2 ! ! A13 A(1,7,8) 115.6664 estimate D2E/DX2 ! ! A14 A(1,7,9) 125.3511 estimate D2E/DX2 ! ! A15 A(8,7,9) 118.9823 estimate D2E/DX2 ! ! A16 A(7,9,10) 121.8483 estimate D2E/DX2 ! ! A17 A(7,9,11) 121.749 estimate D2E/DX2 ! ! A18 A(10,9,11) 116.4026 estimate D2E/DX2 ! ! A19 A(2,12,13) 115.6664 estimate D2E/DX2 ! ! A20 A(2,12,14) 125.3511 estimate D2E/DX2 ! ! A21 A(13,12,14) 118.9823 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8483 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.749 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.4026 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -63.7044 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 57.5799 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 63.7044 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -58.7157 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -57.5799 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 58.7157 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 60.0271 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -119.8061 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -177.6643 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 2.5025 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -60.6785 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 119.4883 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -60.0271 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 119.8061 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 177.6643 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -2.5025 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 60.6785 estimate D2E/DX2 ! ! D21 D(6,2,12,14) -119.4883 estimate D2E/DX2 ! ! D22 D(1,7,9,10) -0.2406 estimate D2E/DX2 ! ! D23 D(1,7,9,11) 179.8994 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 179.9313 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 0.0712 estimate D2E/DX2 ! ! D26 D(2,12,14,15) 0.2406 estimate D2E/DX2 ! ! D27 D(2,12,14,16) -179.8994 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9313 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0712 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 0.558272 -0.183320 0.499999 2 6 0 -0.558272 0.183320 -0.499999 3 1 0 0.663167 -1.263185 0.549499 4 1 0 0.257377 0.149019 1.490536 5 1 0 -0.663167 1.263185 -0.549499 6 1 0 -0.257377 -0.149019 -1.490536 7 6 0 1.878148 0.440970 0.139872 8 1 0 1.890582 1.519031 0.103166 9 6 0 2.993858 -0.224505 -0.130731 10 1 0 3.033780 -1.298929 -0.106673 11 1 0 3.906398 0.281630 -0.383486 12 6 0 -1.878148 -0.440970 -0.139872 13 1 0 -1.890582 -1.519031 -0.103166 14 6 0 -2.993858 0.224505 0.130731 15 1 0 -3.033780 1.298929 0.106673 16 1 0 -3.906398 -0.281630 0.383486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543079 0.000000 3 H 1.086076 2.164656 0.000000 4 H 1.087267 2.151439 1.744860 0.000000 5 H 2.164656 1.086076 3.057696 2.500102 0.000000 6 H 2.151439 1.087267 2.500102 3.039834 1.744860 7 C 1.503829 2.532185 2.132632 2.129889 2.758542 8 H 2.197846 2.853913 3.073514 2.543440 2.648219 9 C 2.516266 3.594483 2.640774 3.202554 3.970191 10 H 2.782225 3.905714 2.460009 3.515116 4.519728 11 H 3.493805 4.467272 3.711531 4.104254 4.676744 12 C 2.532185 1.503829 2.758542 2.750779 2.132632 13 H 2.853913 2.197846 2.648219 3.152143 3.073514 14 C 3.594483 2.516266 3.970191 3.524953 2.640774 15 H 3.905714 2.782225 4.519728 3.750878 2.460009 16 H 4.467272 3.493805 4.676744 4.329901 3.711531 6 7 8 9 10 6 H 0.000000 7 C 2.750779 0.000000 8 H 3.152143 1.078757 0.000000 9 C 3.524953 1.326986 2.076498 0.000000 10 H 3.750878 2.103216 3.048251 1.075435 0.000000 11 H 4.329901 2.100736 2.414851 1.073679 1.826542 12 C 2.129889 3.868570 4.254879 4.876821 4.986405 13 H 2.543440 4.254879 4.854853 5.053149 4.929280 14 C 3.202554 4.876821 5.053149 6.010218 6.221706 15 H 3.515116 4.986405 4.929280 6.221706 6.603762 16 H 4.104254 5.834593 6.076671 6.919625 7.031445 11 12 13 14 15 11 H 0.000000 12 C 5.834593 0.000000 13 H 6.076671 1.078757 0.000000 14 C 6.919625 1.326986 2.076498 0.000000 15 H 7.031445 2.103216 3.048251 1.075435 0.000000 16 H 7.870533 2.100736 2.414851 1.073679 1.826542 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 0.558272 -0.183320 0.499999 2 6 0 -0.558272 0.183320 -0.499999 3 1 0 0.663167 -1.263185 0.549499 4 1 0 0.257377 0.149019 1.490536 5 1 0 -0.663167 1.263185 -0.549499 6 1 0 -0.257377 -0.149019 -1.490536 7 6 0 1.878148 0.440970 0.139872 8 1 0 1.890582 1.519031 0.103166 9 6 0 2.993858 -0.224505 -0.130731 10 1 0 3.033780 -1.298929 -0.106673 11 1 0 3.906398 0.281630 -0.383486 12 6 0 -1.878148 -0.440970 -0.139872 13 1 0 -1.890582 -1.519031 -0.103166 14 6 0 -2.993858 0.224505 0.130731 15 1 0 -3.033780 1.298929 0.106673 16 1 0 -3.906398 -0.281630 0.383486 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5951862 1.3403890 1.3194799 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of AG symmetry. There are 49 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4304979897 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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. Keep R1 ints in memory in canonical form, NReq=13113358. SCF Done: E(RB3LYP) = -234.569404273 A.U. after 11 cycles Convg = 0.7845D-09 -V/T = 2.0051 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.19218 -10.19217 -10.18674 -10.18662 -10.17776 Alpha occ. eigenvalues -- -10.17775 -0.82392 -0.78501 -0.72568 -0.64391 Alpha occ. eigenvalues -- -0.56941 -0.55983 -0.48826 -0.47266 -0.45390 Alpha occ. eigenvalues -- -0.41457 -0.41319 -0.39212 -0.36008 -0.34742 Alpha occ. eigenvalues -- -0.33759 -0.27179 -0.25903 Alpha virt. eigenvalues -- 0.00024 0.00336 0.01281 0.02048 0.02575 Alpha virt. eigenvalues -- 0.03922 0.04024 0.05116 0.06765 0.07010 Alpha virt. eigenvalues -- 0.07684 0.08310 0.08383 0.10408 0.10762 Alpha virt. eigenvalues -- 0.11184 0.12020 0.12480 0.15254 0.15505 Alpha virt. eigenvalues -- 0.16173 0.16992 0.18707 0.18970 0.20561 Alpha virt. eigenvalues -- 0.20827 0.22355 0.23159 0.24463 0.24997 Alpha virt. eigenvalues -- 0.25780 0.27297 0.27720 0.27946 0.28735 Alpha virt. eigenvalues -- 0.34219 0.36101 0.37810 0.38303 0.41888 Alpha virt. eigenvalues -- 0.43574 0.61400 0.63167 0.66546 0.67624 Alpha virt. eigenvalues -- 0.68411 0.69421 0.69561 0.72226 0.74672 Alpha virt. eigenvalues -- 0.75907 0.77390 0.82386 0.82822 0.86691 Alpha virt. eigenvalues -- 0.87400 0.93874 0.96796 0.99125 1.01104 Alpha virt. eigenvalues -- 1.02255 1.06777 1.08312 1.08742 1.10479 Alpha virt. eigenvalues -- 1.12824 1.17111 1.17721 1.21727 1.29064 Alpha virt. eigenvalues -- 1.29096 1.37923 1.39540 1.43349 1.65433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.213121 -0.251814 0.414791 0.409608 -0.053448 -0.083570 2 C -0.251814 6.213121 -0.053448 -0.083570 0.414791 0.409608 3 H 0.414791 -0.053448 0.546889 -0.035915 0.004801 -0.005117 4 H 0.409608 -0.083570 -0.035915 0.532979 -0.005117 0.005069 5 H -0.053448 0.414791 0.004801 -0.005117 0.546889 -0.035915 6 H -0.083570 0.409608 -0.005117 0.005069 -0.035915 0.532979 7 C -0.010331 0.051380 -0.093837 -0.024035 -0.006315 0.011082 8 H -0.060115 0.020309 0.004257 -0.002740 0.002463 -0.000401 9 C 0.012036 -0.011192 0.019012 -0.016466 0.008397 -0.002450 10 H 0.014263 0.004410 0.003527 0.000166 0.000000 0.000027 11 H 0.013321 0.000912 0.000231 -0.000187 0.000016 -0.000049 12 C 0.051380 -0.010331 -0.006315 0.011082 -0.093837 -0.024035 13 H 0.020309 -0.060115 0.002463 -0.000401 0.004257 -0.002740 14 C -0.011192 0.012036 0.008397 -0.002450 0.019012 -0.016466 15 H 0.004410 0.014263 0.000000 0.000027 0.003527 0.000166 16 H 0.000912 0.013321 0.000016 -0.000049 0.000231 -0.000187 7 8 9 10 11 12 1 C -0.010331 -0.060115 0.012036 0.014263 0.013321 0.051380 2 C 0.051380 0.020309 -0.011192 0.004410 0.000912 -0.010331 3 H -0.093837 0.004257 0.019012 0.003527 0.000231 -0.006315 4 H -0.024035 -0.002740 -0.016466 0.000166 -0.000187 0.011082 5 H -0.006315 0.002463 0.008397 0.000000 0.000016 -0.093837 6 H 0.011082 -0.000401 -0.002450 0.000027 -0.000049 -0.024035 7 C 5.422124 0.304155 0.410901 -0.137848 -0.054636 -0.103666 8 H 0.304155 0.549352 0.021549 0.004715 -0.006030 -0.000314 9 C 0.410901 0.021549 5.126700 0.451108 0.391055 0.011566 10 H -0.137848 0.004715 0.451108 0.528573 -0.033789 0.002523 11 H -0.054636 -0.006030 0.391055 -0.033789 0.524545 -0.000186 12 C -0.103666 -0.000314 0.011566 0.002523 -0.000186 5.422124 13 H -0.000314 -0.000001 0.000878 -0.000002 0.000000 0.304155 14 C 0.011566 0.000878 0.002286 -0.000243 0.000079 0.410901 15 H 0.002523 -0.000002 -0.000243 0.000000 0.000000 -0.137848 16 H -0.000186 0.000000 0.000079 0.000000 0.000000 -0.054636 13 14 15 16 1 C 0.020309 -0.011192 0.004410 0.000912 2 C -0.060115 0.012036 0.014263 0.013321 3 H 0.002463 0.008397 0.000000 0.000016 4 H -0.000401 -0.002450 0.000027 -0.000049 5 H 0.004257 0.019012 0.003527 0.000231 6 H -0.002740 -0.016466 0.000166 -0.000187 7 C -0.000314 0.011566 0.002523 -0.000186 8 H -0.000001 0.000878 -0.000002 0.000000 9 C 0.000878 0.002286 -0.000243 0.000079 10 H -0.000002 -0.000243 0.000000 0.000000 11 H 0.000000 0.000079 0.000000 0.000000 12 C 0.304155 0.410901 -0.137848 -0.054636 13 H 0.549352 0.021549 0.004715 -0.006030 14 C 0.021549 5.126700 0.451108 0.391055 15 H 0.004715 0.451108 0.528573 -0.033789 16 H -0.006030 0.391055 -0.033789 0.524545 Mulliken atomic charges: 1 1 C -0.683682 2 C -0.683682 3 H 0.190248 4 H 0.211998 5 H 0.190248 6 H 0.211998 7 C 0.217437 8 H 0.161925 9 C -0.425214 10 H 0.162571 11 H 0.164718 12 C 0.217437 13 H 0.161925 14 C -0.425214 15 H 0.162571 16 H 0.164718 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.281436 2 C -0.281436 7 C 0.379362 9 C -0.097925 12 C 0.379362 14 C -0.097925 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 925.2114 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= -40.0461 YY= -36.7529 ZZ= -42.4134 XY= 0.0135 XZ= -1.2270 YZ= 0.0626 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3086 YY= 2.9846 ZZ= -2.6759 XY= 0.0135 XZ= -1.2270 YZ= 0.0626 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= -1082.7120 YYYY= -106.4918 ZZZZ= -96.3177 XXXY= 6.9124 XXXZ= -33.0660 YYYX= 0.6956 YYYZ= 1.4526 ZZZX= 0.5108 ZZZY= 2.4776 XXYY= -193.9634 XXZZ= -230.9244 YYZZ= -36.5687 XXYZ= -2.1868 YYXZ= -0.6694 ZZXY= 0.5661 N-N= 2.124304979897D+02 E-N=-9.674035832278D+02 KE= 2.333823469384D+02 Symmetry AG KE= 1.182756999321D+02 Symmetry AU KE= 1.151066470062D+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 0.003869527 0.003657449 -0.004385514 2 6 -0.003869527 -0.003657449 0.004385514 3 1 0.000882820 -0.008471017 0.000335084 4 1 -0.002934029 0.002698216 0.007754031 5 1 -0.000882820 0.008471017 -0.000335084 6 1 0.002934029 -0.002698216 -0.007754031 7 6 -0.011150308 0.000731631 0.003588221 8 1 -0.000535076 0.009422176 -0.000259893 9 6 0.006872574 -0.003973343 -0.001827252 10 1 0.000511696 -0.009216939 0.000199387 11 1 0.008033379 0.003998134 -0.002241770 12 6 0.011150308 -0.000731631 -0.003588221 13 1 0.000535076 -0.009422176 0.000259893 14 6 -0.006872574 0.003973343 0.001827252 15 1 -0.000511696 0.009216939 -0.000199387 16 1 -0.008033379 -0.003998134 0.002241770 ------------------------------------------------------------------- Cartesian Forces: Max 0.011150308 RMS 0.005245140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018362004 RMS 0.004799148 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 0.00715 0.00715 0.01685 0.01685 Eigenvalues --- 0.03055 0.03055 0.03055 0.03055 0.04078 Eigenvalues --- 0.04078 0.05403 0.05403 0.09324 0.09324 Eigenvalues --- 0.12821 0.12821 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21944 0.21944 Eigenvalues --- 0.22000 0.22000 0.28248 0.31979 0.31979 Eigenvalues --- 0.35130 0.35130 0.35270 0.35270 0.36145 Eigenvalues --- 0.36145 0.36552 0.36552 0.36769 0.36769 Eigenvalues --- 0.60223 0.60223 RFO step: Lambda=-3.62951927D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02097595 RMS(Int)= 0.00002727 Iteration 2 RMS(Cart)= 0.00002976 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000436 ClnCor: largest displacement from symmetrization is 2.74D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91600 0.00634 0.00000 0.02216 0.02216 2.93816 R2 2.05239 0.00852 0.00000 0.02392 0.02392 2.07631 R3 2.05464 0.00870 0.00000 0.02451 0.02451 2.07915 R4 2.84183 0.00380 0.00000 0.01176 0.01176 2.85359 R5 2.05239 0.00852 0.00000 0.02392 0.02392 2.07631 R6 2.05464 0.00870 0.00000 0.02451 0.02451 2.07915 R7 2.84183 0.00380 0.00000 0.01176 0.01176 2.85359 R8 2.03856 0.00942 0.00000 0.02580 0.02580 2.06436 R9 2.50764 0.01836 0.00000 0.03031 0.03031 2.53795 R10 2.03228 0.00923 0.00000 0.02501 0.02501 2.05729 R11 2.02896 0.00924 0.00000 0.02488 0.02488 2.05384 R12 2.03856 0.00942 0.00000 0.02580 0.02580 2.06436 R13 2.50764 0.01836 0.00000 0.03031 0.03031 2.53795 R14 2.03228 0.00923 0.00000 0.02501 0.02501 2.05729 R15 2.02896 0.00924 0.00000 0.02488 0.02488 2.05384 A1 1.91311 -0.00021 0.00000 -0.00083 -0.00084 1.91227 A2 1.89391 -0.00080 0.00000 -0.00543 -0.00543 1.88848 A3 1.96194 0.00113 0.00000 0.00539 0.00539 1.96733 A4 1.86411 0.00022 0.00000 -0.00009 -0.00009 1.86401 A5 1.91655 -0.00045 0.00000 -0.00154 -0.00154 1.91501 A6 1.91152 0.00006 0.00000 0.00219 0.00220 1.91371 A7 1.91311 -0.00021 0.00000 -0.00083 -0.00084 1.91227 A8 1.89391 -0.00080 0.00000 -0.00543 -0.00543 1.88848 A9 1.96194 0.00113 0.00000 0.00539 0.00539 1.96733 A10 1.86411 0.00022 0.00000 -0.00009 -0.00009 1.86401 A11 1.91655 -0.00045 0.00000 -0.00154 -0.00154 1.91501 A12 1.91152 0.00006 0.00000 0.00219 0.00220 1.91371 A13 2.01876 -0.00072 0.00000 -0.00430 -0.00431 2.01445 A14 2.18779 0.00015 0.00000 0.00065 0.00065 2.18843 A15 2.07663 0.00058 0.00000 0.00364 0.00364 2.08028 A16 2.12665 -0.00005 0.00000 -0.00031 -0.00031 2.12635 A17 2.12492 0.00044 0.00000 0.00267 0.00267 2.12759 A18 2.03161 -0.00039 0.00000 -0.00236 -0.00236 2.02925 A19 2.01876 -0.00072 0.00000 -0.00430 -0.00431 2.01445 A20 2.18779 0.00015 0.00000 0.00065 0.00065 2.18843 A21 2.07663 0.00058 0.00000 0.00364 0.00364 2.08028 A22 2.12665 -0.00005 0.00000 -0.00031 -0.00031 2.12635 A23 2.12492 0.00044 0.00000 0.00267 0.00267 2.12759 A24 2.03161 -0.00039 0.00000 -0.00236 -0.00236 2.02925 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11185 -0.00030 0.00000 -0.00361 -0.00361 -1.11546 D3 1.00496 -0.00004 0.00000 -0.00112 -0.00112 1.00383 D4 1.11185 0.00030 0.00000 0.00361 0.00361 1.11546 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02478 0.00026 0.00000 0.00249 0.00248 -1.02230 D7 -1.00496 0.00004 0.00000 0.00112 0.00112 -1.00383 D8 1.02478 -0.00026 0.00000 -0.00249 -0.00248 1.02230 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04767 -0.00018 0.00000 -0.00354 -0.00353 1.04414 D11 -2.09101 -0.00009 0.00000 0.00113 0.00113 -2.08988 D12 -3.10083 0.00000 0.00000 -0.00200 -0.00200 -3.10283 D13 0.04368 0.00009 0.00000 0.00267 0.00266 0.04634 D14 -1.05904 0.00004 0.00000 -0.00173 -0.00173 -1.06077 D15 2.08546 0.00013 0.00000 0.00295 0.00294 2.08840 D16 -1.04767 0.00018 0.00000 0.00354 0.00353 -1.04414 D17 2.09101 0.00009 0.00000 -0.00113 -0.00113 2.08988 D18 3.10083 0.00000 0.00000 0.00200 0.00200 3.10283 D19 -0.04368 -0.00009 0.00000 -0.00267 -0.00266 -0.04634 D20 1.05904 -0.00004 0.00000 0.00173 0.00173 1.06077 D21 -2.08546 -0.00013 0.00000 -0.00295 -0.00294 -2.08840 D22 -0.00420 -0.00008 0.00000 -0.00333 -0.00334 -0.00754 D23 3.13984 -0.00008 0.00000 -0.00316 -0.00317 3.13667 D24 3.14039 0.00002 0.00000 0.00149 0.00150 -3.14129 D25 0.00124 0.00002 0.00000 0.00166 0.00167 0.00291 D26 0.00420 0.00008 0.00000 0.00333 0.00334 0.00754 D27 -3.13984 0.00008 0.00000 0.00316 0.00317 -3.13667 D28 -3.14039 -0.00002 0.00000 -0.00149 -0.00150 3.14129 D29 -0.00124 -0.00002 0.00000 -0.00166 -0.00167 -0.00291 Item Value Threshold Converged? Maximum Force 0.018362 0.000015 NO RMS Force 0.004799 0.000010 NO Maximum Displacement 0.071751 0.000060 NO RMS Displacement 0.020981 0.000040 NO Predicted change in Energy=-1.831359D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.564639 -0.183104 0.502007 2 6 0 -0.564639 0.183104 -0.502007 3 1 0 0.672688 -1.275374 0.551870 4 1 0 0.256063 0.151979 1.503521 5 1 0 -0.672688 1.275374 -0.551870 6 1 0 -0.256063 -0.151979 -1.503521 7 6 0 1.890413 0.444239 0.142810 8 1 0 1.897641 1.535968 0.104924 9 6 0 3.020029 -0.228206 -0.131961 10 1 0 3.061254 -1.315813 -0.107236 11 1 0 3.944367 0.282454 -0.388989 12 6 0 -1.890413 -0.444239 -0.142810 13 1 0 -1.897641 -1.535968 -0.104924 14 6 0 -3.020029 0.228206 0.131961 15 1 0 -3.061254 1.315813 0.107236 16 1 0 -3.944367 -0.282454 0.388989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554806 0.000000 3 H 1.098733 2.183756 0.000000 4 H 1.100240 2.167178 1.765376 0.000000 5 H 2.183756 1.098733 3.087814 2.519767 0.000000 6 H 2.167178 1.100240 2.519767 3.065446 1.765376 7 C 1.510053 2.551717 2.146452 2.146637 2.782598 8 H 2.211284 2.874270 3.099018 2.562474 2.665686 9 C 2.536315 3.627113 2.659736 3.234015 4.009144 10 H 2.808433 3.943310 2.478166 3.552190 4.566648 11 H 3.526072 4.511516 3.743785 4.147554 4.725422 12 C 2.551717 1.510053 2.782598 2.770061 2.146452 13 H 2.874270 2.211284 2.665686 3.174067 3.099018 14 C 3.627113 2.536315 4.009144 3.552431 2.659736 15 H 3.943310 2.808433 4.566648 3.782686 2.478166 16 H 4.511516 3.526072 4.725422 4.367439 3.743785 6 7 8 9 10 6 H 0.000000 7 C 2.770061 0.000000 8 H 3.174067 1.092410 0.000000 9 C 3.552431 1.343024 2.104324 0.000000 10 H 3.782686 2.128656 3.087339 1.088669 0.000000 11 H 4.367439 2.127842 2.450374 1.086847 1.847628 12 C 2.146637 3.894307 4.281582 4.915204 5.027914 13 H 2.562474 4.281582 4.887227 5.088659 4.963780 14 C 3.234015 4.915204 5.088659 6.063025 6.278791 15 H 3.552190 5.027914 4.963780 6.278791 6.667575 16 H 4.147554 5.885010 6.125064 6.984064 7.098788 11 12 13 14 15 11 H 0.000000 12 C 5.885010 0.000000 13 H 6.125064 1.092410 0.000000 14 C 6.984064 1.343024 2.104324 0.000000 15 H 7.098788 2.128656 3.087339 1.088669 0.000000 16 H 7.947106 2.127842 2.450374 1.086847 1.847628 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 0.564639 -0.183104 0.502007 2 6 0 -0.564639 0.183104 -0.502007 3 1 0 0.672688 -1.275374 0.551870 4 1 0 0.256063 0.151979 1.503521 5 1 0 -0.672688 1.275374 -0.551870 6 1 0 -0.256063 -0.151979 -1.503521 7 6 0 1.890413 0.444239 0.142810 8 1 0 1.897641 1.535968 0.104924 9 6 0 3.020029 -0.228206 -0.131961 10 1 0 3.061254 -1.315813 -0.107236 11 1 0 3.944367 0.282454 -0.388989 12 6 0 -1.890413 -0.444239 -0.142810 13 1 0 -1.897641 -1.535968 -0.104924 14 6 0 -3.020029 0.228206 0.131961 15 1 0 -3.061254 1.315813 0.107236 16 1 0 -3.944367 -0.282454 0.388989 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3089998 1.3185075 1.2976987 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of AG symmetry. There are 49 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.5538795052 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 Initial guess read from the read-write file. 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 (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=13113358. SCF Done: E(RB3LYP) = -234.571094853 A.U. after 9 cycles Convg = 0.3528D-08 -V/T = 2.0065 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 0.001206350 0.000135619 -0.000266217 2 6 -0.001206350 -0.000135619 0.000266217 3 1 -0.000188447 -0.000130951 -0.000032029 4 1 -0.000141664 0.000041904 0.000111834 5 1 0.000188447 0.000130951 0.000032029 6 1 0.000141664 -0.000041904 -0.000111834 7 6 0.000262770 -0.000863374 -0.000275232 8 1 0.000325241 -0.000170436 -0.000068840 9 6 -0.001192424 0.000757427 0.000211681 10 1 -0.000297416 0.000229204 0.000070178 11 1 -0.000347016 0.000038115 0.000157509 12 6 -0.000262770 0.000863374 0.000275232 13 1 -0.000325241 0.000170436 0.000068840 14 6 0.001192424 -0.000757427 -0.000211681 15 1 0.000297416 -0.000229204 -0.000070178 16 1 0.000347016 -0.000038115 -0.000157509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001206350 RMS 0.000456222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002147772 RMS 0.000458139 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= -1.69D-03 DEPred=-1.83D-03 R= 9.23D-01 SS= 1.41D+00 RLast= 9.57D-02 DXNew= 5.0454D-01 2.8714D-01 Trust test= 9.23D-01 RLast= 9.57D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00715 0.00715 0.01690 0.01690 Eigenvalues --- 0.03055 0.03055 0.03055 0.03055 0.04049 Eigenvalues --- 0.04049 0.05407 0.05407 0.09349 0.09361 Eigenvalues --- 0.12852 0.12858 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16053 0.21951 0.21962 Eigenvalues --- 0.22000 0.22021 0.28301 0.31979 0.32098 Eigenvalues --- 0.34728 0.35130 0.35218 0.35270 0.36145 Eigenvalues --- 0.36163 0.36552 0.36596 0.36769 0.36972 Eigenvalues --- 0.60223 0.63881 RFO step: Lambda=-2.30670706D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.05410. Iteration 1 RMS(Cart)= 0.00359610 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 ClnCor: largest displacement from symmetrization is 8.47D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93816 -0.00034 -0.00120 0.00016 -0.00104 2.93712 R2 2.07631 0.00011 -0.00129 0.00170 0.00041 2.07671 R3 2.07915 0.00015 -0.00133 0.00185 0.00053 2.07968 R4 2.85359 -0.00112 -0.00064 -0.00263 -0.00327 2.85032 R5 2.07631 0.00011 -0.00129 0.00170 0.00041 2.07671 R6 2.07915 0.00015 -0.00133 0.00185 0.00053 2.07968 R7 2.85359 -0.00112 -0.00064 -0.00263 -0.00327 2.85032 R8 2.06436 -0.00017 -0.00140 0.00108 -0.00031 2.06404 R9 2.53795 -0.00215 -0.00164 -0.00157 -0.00321 2.53474 R10 2.05729 -0.00024 -0.00135 0.00085 -0.00050 2.05679 R11 2.05384 -0.00031 -0.00135 0.00065 -0.00069 2.05315 R12 2.06436 -0.00017 -0.00140 0.00108 -0.00031 2.06404 R13 2.53795 -0.00215 -0.00164 -0.00157 -0.00321 2.53474 R14 2.05729 -0.00024 -0.00135 0.00085 -0.00050 2.05679 R15 2.05384 -0.00031 -0.00135 0.00065 -0.00069 2.05315 A1 1.91227 -0.00006 0.00005 -0.00106 -0.00101 1.91126 A2 1.88848 0.00003 0.00029 -0.00071 -0.00042 1.88806 A3 1.96733 -0.00032 -0.00029 -0.00115 -0.00144 1.96589 A4 1.86401 -0.00003 0.00001 0.00021 0.00022 1.86423 A5 1.91501 0.00025 0.00008 0.00170 0.00179 1.91680 A6 1.91371 0.00014 -0.00012 0.00104 0.00092 1.91464 A7 1.91227 -0.00006 0.00005 -0.00106 -0.00101 1.91126 A8 1.88848 0.00003 0.00029 -0.00071 -0.00042 1.88806 A9 1.96733 -0.00032 -0.00029 -0.00115 -0.00144 1.96589 A10 1.86401 -0.00003 0.00001 0.00021 0.00022 1.86423 A11 1.91501 0.00025 0.00008 0.00170 0.00179 1.91680 A12 1.91371 0.00014 -0.00012 0.00104 0.00092 1.91464 A13 2.01445 0.00057 0.00023 0.00278 0.00301 2.01747 A14 2.18843 -0.00046 -0.00003 -0.00192 -0.00195 2.18648 A15 2.08028 -0.00012 -0.00020 -0.00086 -0.00105 2.07922 A16 2.12635 -0.00027 0.00002 -0.00160 -0.00158 2.12477 A17 2.12759 -0.00008 -0.00014 -0.00032 -0.00047 2.12712 A18 2.02925 0.00035 0.00013 0.00192 0.00204 2.03129 A19 2.01445 0.00057 0.00023 0.00278 0.00301 2.01747 A20 2.18843 -0.00046 -0.00003 -0.00192 -0.00195 2.18648 A21 2.08028 -0.00012 -0.00020 -0.00086 -0.00105 2.07922 A22 2.12635 -0.00027 0.00002 -0.00160 -0.00158 2.12477 A23 2.12759 -0.00008 -0.00014 -0.00032 -0.00047 2.12712 A24 2.02925 0.00035 0.00013 0.00192 0.00204 2.03129 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11546 -0.00005 0.00020 -0.00072 -0.00052 -1.11598 D3 1.00383 -0.00005 0.00006 -0.00064 -0.00057 1.00326 D4 1.11546 0.00005 -0.00020 0.00072 0.00052 1.11598 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02230 0.00000 -0.00013 0.00008 -0.00005 -1.02235 D7 -1.00383 0.00005 -0.00006 0.00064 0.00057 -1.00326 D8 1.02230 0.00000 0.00013 -0.00008 0.00005 1.02235 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04414 0.00003 0.00019 0.00135 0.00154 1.04568 D11 -2.08988 0.00001 -0.00006 0.00024 0.00017 -2.08971 D12 -3.10283 -0.00009 0.00011 0.00043 0.00054 -3.10229 D13 0.04634 -0.00011 -0.00014 -0.00068 -0.00083 0.04551 D14 -1.06077 0.00010 0.00009 0.00229 0.00238 -1.05838 D15 2.08840 0.00008 -0.00016 0.00118 0.00102 2.08942 D16 -1.04414 -0.00003 -0.00019 -0.00135 -0.00154 -1.04568 D17 2.08988 -0.00001 0.00006 -0.00024 -0.00017 2.08971 D18 3.10283 0.00009 -0.00011 -0.00043 -0.00054 3.10229 D19 -0.04634 0.00011 0.00014 0.00068 0.00083 -0.04551 D20 1.06077 -0.00010 -0.00009 -0.00229 -0.00238 1.05838 D21 -2.08840 -0.00008 0.00016 -0.00118 -0.00102 -2.08942 D22 -0.00754 0.00001 0.00018 0.00053 0.00071 -0.00683 D23 3.13667 0.00007 0.00017 0.00234 0.00251 3.13918 D24 -3.14129 -0.00001 -0.00008 -0.00064 -0.00072 3.14118 D25 0.00291 0.00005 -0.00009 0.00118 0.00109 0.00400 D26 0.00754 -0.00001 -0.00018 -0.00053 -0.00071 0.00683 D27 -3.13667 -0.00007 -0.00017 -0.00234 -0.00251 -3.13918 D28 3.14129 0.00001 0.00008 0.00064 0.00072 -3.14118 D29 -0.00291 -0.00005 0.00009 -0.00118 -0.00109 -0.00400 Item Value Threshold Converged? Maximum Force 0.002148 0.000015 NO RMS Force 0.000458 0.000010 NO Maximum Displacement 0.014510 0.000060 NO RMS Displacement 0.003597 0.000040 NO Predicted change in Energy=-1.680053D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.564257 -0.182886 0.502091 2 6 0 -0.564257 0.182886 -0.502091 3 1 0 0.671472 -1.275470 0.551614 4 1 0 0.254621 0.152291 1.503552 5 1 0 -0.671472 1.275470 -0.551614 6 1 0 -0.254621 -0.152291 -1.503552 7 6 0 1.887556 0.445168 0.142277 8 1 0 1.897072 1.536727 0.104783 9 6 0 3.015026 -0.227470 -0.132531 10 1 0 3.053576 -1.314901 -0.107405 11 1 0 3.939627 0.282659 -0.388112 12 6 0 -1.887556 -0.445168 -0.142277 13 1 0 -1.897072 -1.536727 -0.104783 14 6 0 -3.015026 0.227470 0.132531 15 1 0 -3.053576 1.314901 0.107405 16 1 0 -3.939627 -0.282659 0.388112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554256 0.000000 3 H 1.098948 2.182686 0.000000 4 H 1.100520 2.166587 1.765914 0.000000 5 H 2.182686 1.098948 3.086730 2.518508 0.000000 6 H 2.166587 1.100520 2.518508 3.065090 1.765914 7 C 1.508323 2.548605 2.146395 2.146002 2.778400 8 H 2.211632 2.873903 3.100032 2.563369 2.663931 9 C 2.531995 3.621634 2.656803 3.231227 4.003089 10 H 2.801723 3.935461 2.471898 3.547109 4.558873 11 H 3.521692 4.506430 3.740546 4.144232 4.719601 12 C 2.548605 1.508323 2.778400 2.766701 2.146395 13 H 2.873903 2.211632 2.663931 3.173217 3.100032 14 C 3.621634 2.531995 4.003089 3.546257 2.656803 15 H 3.935461 2.801723 4.558873 3.774262 2.471898 16 H 4.506430 3.521692 4.719601 4.361777 3.740546 6 7 8 9 10 6 H 0.000000 7 C 2.766701 0.000000 8 H 3.173217 1.092244 0.000000 9 C 3.546257 1.341324 2.102030 0.000000 10 H 3.774262 2.125979 3.084527 1.088404 0.000000 11 H 4.361777 2.125727 2.446970 1.086481 1.848265 12 C 2.146002 3.889105 4.279293 4.907423 5.017214 13 H 2.563369 4.279293 4.887285 5.083663 4.955615 14 C 3.231227 4.907423 5.083663 6.052996 6.266131 15 H 3.547109 5.017214 4.955615 6.266131 6.652766 16 H 4.144232 5.877604 6.120253 6.974332 7.086321 11 12 13 14 15 11 H 0.000000 12 C 5.877604 0.000000 13 H 6.120253 1.092244 0.000000 14 C 6.974332 1.341324 2.102030 0.000000 15 H 7.086321 2.125979 3.084527 1.088404 0.000000 16 H 7.937553 2.125727 2.446970 1.086481 1.848265 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 0.564257 -0.182886 0.502091 2 6 0 -0.564257 0.182886 -0.502091 3 1 0 0.671472 -1.275470 0.551614 4 1 0 0.254621 0.152291 1.503552 5 1 0 -0.671472 1.275470 -0.551614 6 1 0 -0.254621 -0.152291 -1.503552 7 6 0 1.887556 0.445168 0.142277 8 1 0 1.897072 1.536727 0.104783 9 6 0 3.015026 -0.227470 -0.132531 10 1 0 3.053576 -1.314901 -0.107405 11 1 0 3.939627 0.282659 -0.388112 12 6 0 -1.887556 -0.445168 -0.142277 13 1 0 -1.897072 -1.536727 -0.104783 14 6 0 -3.015026 0.227470 0.132531 15 1 0 -3.053576 1.314901 0.107405 16 1 0 -3.939627 -0.282659 0.388112 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3027994 1.3225547 1.3015872 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of AG symmetry. There are 49 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7650095203 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 Initial guess read from the read-write file. 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 (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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. Keep R1 ints in memory in canonical form, NReq=13113358. SCF Done: E(RB3LYP) = -234.571111835 A.U. after 8 cycles Convg = 0.7029D-08 -V/T = 2.0064 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 0.000483247 0.000124213 -0.000023773 2 6 -0.000483247 -0.000124213 0.000023773 3 1 -0.000020634 0.000041729 0.000018983 4 1 -0.000070757 -0.000044185 -0.000009844 5 1 0.000020634 -0.000041729 -0.000018983 6 1 0.000070757 0.000044185 0.000009844 7 6 -0.000239027 -0.000049766 0.000151849 8 1 0.000033600 -0.000060664 -0.000014483 9 6 0.000233994 -0.000017644 -0.000039583 10 1 -0.000047754 0.000053831 0.000007386 11 1 -0.000068732 -0.000031228 -0.000017096 12 6 0.000239027 0.000049766 -0.000151849 13 1 -0.000033600 0.000060664 0.000014483 14 6 -0.000233994 0.000017644 0.000039583 15 1 0.000047754 -0.000053831 -0.000007386 16 1 0.000068732 0.000031228 0.000017096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483247 RMS 0.000131442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000264990 RMS 0.000061046 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.70D-05 DEPred=-1.68D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 1.19D-02 DXNew= 5.0454D-01 3.5564D-02 Trust test= 1.01D+00 RLast= 1.19D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00714 0.00715 0.01687 0.01700 Eigenvalues --- 0.03055 0.03055 0.03055 0.03094 0.04058 Eigenvalues --- 0.04061 0.05413 0.05422 0.09121 0.09344 Eigenvalues --- 0.12842 0.12902 0.15329 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16051 0.21804 0.21950 Eigenvalues --- 0.22000 0.22869 0.28341 0.31235 0.31979 Eigenvalues --- 0.34832 0.35130 0.35233 0.35270 0.36024 Eigenvalues --- 0.36145 0.36470 0.36552 0.36706 0.36769 Eigenvalues --- 0.60223 0.66477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.42441099D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99959 0.00041 Iteration 1 RMS(Cart)= 0.00058077 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 1.80D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93712 0.00026 0.00000 0.00090 0.00090 2.93802 R2 2.07671 -0.00004 0.00000 -0.00009 -0.00009 2.07662 R3 2.07968 0.00000 0.00000 0.00003 0.00003 2.07971 R4 2.85032 -0.00014 0.00000 -0.00058 -0.00058 2.84973 R5 2.07671 -0.00004 0.00000 -0.00009 -0.00009 2.07662 R6 2.07968 0.00000 0.00000 0.00003 0.00003 2.07971 R7 2.85032 -0.00014 0.00000 -0.00058 -0.00058 2.84973 R8 2.06404 -0.00006 0.00000 -0.00017 -0.00017 2.06387 R9 2.53474 0.00011 0.00000 0.00005 0.00005 2.53479 R10 2.05679 -0.00006 0.00000 -0.00016 -0.00016 2.05662 R11 2.05315 -0.00007 0.00000 -0.00021 -0.00021 2.05294 R12 2.06404 -0.00006 0.00000 -0.00017 -0.00017 2.06387 R13 2.53474 0.00011 0.00000 0.00005 0.00005 2.53479 R14 2.05679 -0.00006 0.00000 -0.00016 -0.00016 2.05662 R15 2.05315 -0.00007 0.00000 -0.00021 -0.00021 2.05294 A1 1.91126 -0.00004 0.00000 -0.00032 -0.00032 1.91094 A2 1.88806 -0.00008 0.00000 -0.00053 -0.00053 1.88753 A3 1.96589 0.00013 0.00000 0.00064 0.00064 1.96653 A4 1.86423 0.00000 0.00000 -0.00043 -0.00043 1.86380 A5 1.91680 -0.00004 0.00000 -0.00003 -0.00003 1.91676 A6 1.91464 0.00002 0.00000 0.00061 0.00061 1.91525 A7 1.91126 -0.00004 0.00000 -0.00032 -0.00032 1.91094 A8 1.88806 -0.00008 0.00000 -0.00053 -0.00053 1.88753 A9 1.96589 0.00013 0.00000 0.00064 0.00064 1.96653 A10 1.86423 0.00000 0.00000 -0.00043 -0.00043 1.86380 A11 1.91680 -0.00004 0.00000 -0.00003 -0.00003 1.91676 A12 1.91464 0.00002 0.00000 0.00061 0.00061 1.91525 A13 2.01747 0.00003 0.00000 0.00031 0.00031 2.01777 A14 2.18648 0.00003 0.00000 0.00003 0.00003 2.18651 A15 2.07922 -0.00005 0.00000 -0.00035 -0.00035 2.07887 A16 2.12477 -0.00006 0.00000 -0.00046 -0.00046 2.12431 A17 2.12712 0.00003 0.00000 0.00016 0.00016 2.12728 A18 2.03129 0.00003 0.00000 0.00030 0.00030 2.03159 A19 2.01747 0.00003 0.00000 0.00031 0.00031 2.01777 A20 2.18648 0.00003 0.00000 0.00003 0.00003 2.18651 A21 2.07922 -0.00005 0.00000 -0.00035 -0.00035 2.07887 A22 2.12477 -0.00006 0.00000 -0.00046 -0.00046 2.12431 A23 2.12712 0.00003 0.00000 0.00016 0.00016 2.12728 A24 2.03129 0.00003 0.00000 0.00030 0.00030 2.03159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11598 -0.00006 0.00000 -0.00098 -0.00098 -1.11696 D3 1.00326 -0.00001 0.00000 -0.00017 -0.00017 1.00309 D4 1.11598 0.00006 0.00000 0.00098 0.00098 1.11696 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.02235 0.00005 0.00000 0.00081 0.00081 -1.02154 D7 -1.00326 0.00001 0.00000 0.00017 0.00017 -1.00309 D8 1.02235 -0.00005 0.00000 -0.00081 -0.00081 1.02154 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 1.04568 -0.00001 0.00000 -0.00003 -0.00003 1.04564 D11 -2.08971 0.00001 0.00000 0.00115 0.00115 -2.08856 D12 -3.10229 0.00000 0.00000 -0.00003 -0.00003 -3.10232 D13 0.04551 0.00002 0.00000 0.00116 0.00116 0.04667 D14 -1.05838 -0.00001 0.00000 -0.00021 -0.00021 -1.05859 D15 2.08942 0.00001 0.00000 0.00097 0.00097 2.09039 D16 -1.04568 0.00001 0.00000 0.00003 0.00003 -1.04564 D17 2.08971 -0.00001 0.00000 -0.00115 -0.00115 2.08856 D18 3.10229 0.00000 0.00000 0.00003 0.00003 3.10232 D19 -0.04551 -0.00002 0.00000 -0.00116 -0.00116 -0.04667 D20 1.05838 0.00001 0.00000 0.00021 0.00021 1.05859 D21 -2.08942 -0.00001 0.00000 -0.00097 -0.00097 -2.09039 D22 -0.00683 -0.00001 0.00000 -0.00054 -0.00054 -0.00737 D23 3.13918 -0.00004 0.00000 -0.00152 -0.00152 3.13766 D24 3.14118 0.00001 0.00000 0.00068 0.00068 -3.14133 D25 0.00400 -0.00002 0.00000 -0.00030 -0.00030 0.00370 D26 0.00683 0.00001 0.00000 0.00054 0.00054 0.00737 D27 -3.13918 0.00004 0.00000 0.00152 0.00152 -3.13766 D28 -3.14118 -0.00001 0.00000 -0.00068 -0.00068 3.14133 D29 -0.00400 0.00002 0.00000 0.00030 0.00030 -0.00370 Item Value Threshold Converged? Maximum Force 0.000265 0.000015 NO RMS Force 0.000061 0.000010 NO Maximum Displacement 0.001489 0.000060 NO RMS Displacement 0.000581 0.000040 NO Predicted change in Energy=-7.057646D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.564527 -0.182570 0.502271 2 6 0 -0.564527 0.182570 -0.502271 3 1 0 0.671765 -1.275090 0.552036 4 1 0 0.253954 0.152273 1.503570 5 1 0 -0.671765 1.275090 -0.552036 6 1 0 -0.253954 -0.152273 -1.503570 7 6 0 1.887711 0.445309 0.143024 8 1 0 1.897546 1.536765 0.105227 9 6 0 3.015043 -0.227370 -0.132380 10 1 0 3.052985 -1.314743 -0.107559 11 1 0 3.939389 0.282514 -0.388900 12 6 0 -1.887711 -0.445309 -0.143024 13 1 0 -1.897546 -1.536765 -0.105227 14 6 0 -3.015043 0.227370 0.132380 15 1 0 -3.052985 1.314743 0.107559 16 1 0 -3.939389 -0.282514 0.388900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554733 0.000000 3 H 1.098898 2.182831 0.000000 4 H 1.100533 2.166617 1.765601 0.000000 5 H 2.182831 1.098898 3.086659 2.518568 0.000000 6 H 2.166617 1.100533 2.518568 3.064899 1.765601 7 C 1.508014 2.549296 2.146064 2.146187 2.778950 8 H 2.211492 2.874840 3.099791 2.563899 2.664926 9 C 2.531762 3.621904 2.656519 3.231729 4.003255 10 H 2.801094 3.934989 2.471203 3.547174 4.558350 11 H 3.521390 4.506451 3.740168 4.144977 4.719593 12 C 2.549296 1.508014 2.778950 2.766786 2.146064 13 H 2.874840 2.211492 2.664926 3.173331 3.099791 14 C 3.621904 2.531762 4.003255 3.545722 2.656519 15 H 3.934989 2.801094 4.558350 3.773066 2.471203 16 H 4.506451 3.521390 4.719593 4.360695 3.740168 6 7 8 9 10 6 H 0.000000 7 C 2.766786 0.000000 8 H 3.173331 1.092154 0.000000 9 C 3.545722 1.341351 2.101767 0.000000 10 H 3.773066 2.125662 3.084058 1.088318 0.000000 11 H 4.360695 2.125754 2.446718 1.086370 1.848268 12 C 2.146187 3.889581 4.280003 4.907607 5.016737 13 H 2.563899 4.280003 4.888108 5.084170 4.955508 14 C 3.231729 4.907607 5.084170 6.053001 6.265512 15 H 3.547174 5.016737 4.955508 6.265512 6.651566 16 H 4.144977 5.877523 6.120463 6.974160 7.085567 11 12 13 14 15 11 H 0.000000 12 C 5.877523 0.000000 13 H 6.120463 1.092154 0.000000 14 C 6.974160 1.341351 2.101767 0.000000 15 H 7.085567 2.125662 3.084058 1.088318 0.000000 16 H 7.937215 2.125754 2.446718 1.086370 1.848268 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 0.564527 -0.182570 0.502271 2 6 0 -0.564527 0.182570 -0.502271 3 1 0 0.671765 -1.275090 0.552036 4 1 0 0.253954 0.152273 1.503570 5 1 0 -0.671765 1.275090 -0.552036 6 1 0 -0.253954 -0.152273 -1.503570 7 6 0 1.887711 0.445309 0.143024 8 1 0 1.897546 1.536765 0.105227 9 6 0 3.015043 -0.227370 -0.132380 10 1 0 3.052985 -1.314743 -0.107559 11 1 0 3.939389 0.282514 -0.388900 12 6 0 -1.887711 -0.445309 -0.143024 13 1 0 -1.897546 -1.536765 -0.105227 14 6 0 -3.015043 0.227370 0.132380 15 1 0 -3.052985 1.314743 0.107559 16 1 0 -3.939389 -0.282514 0.388900 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2990972 1.3224533 1.3015481 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of AG symmetry. There are 49 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7641019334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 Initial guess read from the read-write file. 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 (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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. Keep R1 ints in memory in canonical form, NReq=13113358. SCF Done: E(RB3LYP) = -234.571112607 A.U. after 8 cycles Convg = 0.2711D-08 -V/T = 2.0064 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 0.000128978 0.000012342 0.000052357 2 6 -0.000128978 -0.000012342 -0.000052357 3 1 -0.000011101 -0.000004596 0.000002155 4 1 -0.000024818 -0.000004945 -0.000007653 5 1 0.000011101 0.000004596 -0.000002155 6 1 0.000024818 0.000004945 0.000007653 7 6 -0.000148378 0.000027049 0.000003665 8 1 0.000010132 0.000006823 0.000013418 9 6 0.000093925 -0.000040988 -0.000048813 10 1 -0.000000643 -0.000008622 0.000008974 11 1 -0.000003344 0.000000393 0.000011459 12 6 0.000148378 -0.000027049 -0.000003665 13 1 -0.000010132 -0.000006823 -0.000013418 14 6 -0.000093925 0.000040988 0.000048813 15 1 0.000000643 0.000008622 -0.000008974 16 1 0.000003344 -0.000000393 -0.000011459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148378 RMS 0.000048584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000106274 RMS 0.000022698 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.71D-07 DEPred=-7.06D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.74D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00230 0.00686 0.00715 0.01687 0.01804 Eigenvalues --- 0.03037 0.03055 0.03055 0.03301 0.04044 Eigenvalues --- 0.04054 0.05287 0.05413 0.08339 0.09349 Eigenvalues --- 0.12751 0.12847 0.15091 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16076 0.21931 0.21950 Eigenvalues --- 0.22000 0.23794 0.25835 0.31045 0.31979 Eigenvalues --- 0.34877 0.35130 0.35270 0.35332 0.36145 Eigenvalues --- 0.36222 0.36552 0.36651 0.36707 0.36769 Eigenvalues --- 0.60223 0.66773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.54336404D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10204 -0.09814 -0.00390 Iteration 1 RMS(Cart)= 0.00031515 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 3.02D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93802 0.00006 0.00009 0.00025 0.00034 2.93836 R2 2.07662 0.00000 -0.00001 0.00002 0.00001 2.07662 R3 2.07971 0.00000 0.00000 0.00001 0.00001 2.07972 R4 2.84973 -0.00005 -0.00007 -0.00019 -0.00027 2.84947 R5 2.07662 0.00000 -0.00001 0.00002 0.00001 2.07662 R6 2.07971 0.00000 0.00000 0.00001 0.00001 2.07972 R7 2.84973 -0.00005 -0.00007 -0.00019 -0.00027 2.84947 R8 2.06387 0.00001 -0.00002 0.00002 0.00000 2.06387 R9 2.53479 0.00011 -0.00001 0.00018 0.00017 2.53496 R10 2.05662 0.00001 -0.00002 0.00003 0.00001 2.05663 R11 2.05294 -0.00001 -0.00002 -0.00002 -0.00004 2.05290 R12 2.06387 0.00001 -0.00002 0.00002 0.00000 2.06387 R13 2.53479 0.00011 -0.00001 0.00018 0.00017 2.53496 R14 2.05662 0.00001 -0.00002 0.00003 0.00001 2.05663 R15 2.05294 -0.00001 -0.00002 -0.00002 -0.00004 2.05290 A1 1.91094 0.00000 -0.00004 -0.00010 -0.00014 1.91080 A2 1.88753 -0.00001 -0.00006 -0.00017 -0.00023 1.88730 A3 1.96653 -0.00001 0.00006 -0.00006 0.00000 1.96653 A4 1.86380 0.00000 -0.00004 -0.00003 -0.00008 1.86372 A5 1.91676 0.00001 0.00000 0.00012 0.00012 1.91688 A6 1.91525 0.00002 0.00007 0.00026 0.00032 1.91557 A7 1.91094 0.00000 -0.00004 -0.00010 -0.00014 1.91080 A8 1.88753 -0.00001 -0.00006 -0.00017 -0.00023 1.88730 A9 1.96653 -0.00001 0.00006 -0.00006 0.00000 1.96653 A10 1.86380 0.00000 -0.00004 -0.00003 -0.00008 1.86372 A11 1.91676 0.00001 0.00000 0.00012 0.00012 1.91688 A12 1.91525 0.00002 0.00007 0.00026 0.00032 1.91557 A13 2.01777 0.00001 0.00004 0.00007 0.00012 2.01789 A14 2.18651 0.00000 0.00000 -0.00001 -0.00001 2.18650 A15 2.07887 -0.00001 -0.00004 -0.00006 -0.00010 2.07877 A16 2.12431 0.00000 -0.00005 -0.00004 -0.00010 2.12421 A17 2.12728 0.00000 0.00001 -0.00001 0.00001 2.12729 A18 2.03159 0.00000 0.00004 0.00005 0.00009 2.03168 A19 2.01777 0.00001 0.00004 0.00007 0.00012 2.01789 A20 2.18651 0.00000 0.00000 -0.00001 -0.00001 2.18650 A21 2.07887 -0.00001 -0.00004 -0.00006 -0.00010 2.07877 A22 2.12431 0.00000 -0.00005 -0.00004 -0.00010 2.12421 A23 2.12728 0.00000 0.00001 -0.00001 0.00001 2.12729 A24 2.03159 0.00000 0.00004 0.00005 0.00009 2.03168 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11696 -0.00001 -0.00010 -0.00019 -0.00029 -1.11726 D3 1.00309 0.00000 -0.00002 -0.00003 -0.00005 1.00304 D4 1.11696 0.00001 0.00010 0.00019 0.00029 1.11726 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02154 0.00001 0.00008 0.00016 0.00025 -1.02129 D7 -1.00309 0.00000 0.00002 0.00003 0.00005 -1.00304 D8 1.02154 -0.00001 -0.00008 -0.00016 -0.00025 1.02129 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04564 0.00001 0.00000 0.00083 0.00083 1.04647 D11 -2.08856 0.00000 0.00012 0.00038 0.00050 -2.08806 D12 -3.10232 0.00000 0.00000 0.00073 0.00073 -3.10159 D13 0.04667 -0.00001 0.00011 0.00028 0.00040 0.04707 D14 -1.05859 0.00002 -0.00001 0.00091 0.00090 -1.05770 D15 2.09039 0.00001 0.00010 0.00046 0.00056 2.09096 D16 -1.04564 -0.00001 0.00000 -0.00083 -0.00083 -1.04647 D17 2.08856 0.00000 -0.00012 -0.00038 -0.00050 2.08806 D18 3.10232 0.00000 0.00000 -0.00073 -0.00073 3.10159 D19 -0.04667 0.00001 -0.00011 -0.00028 -0.00040 -0.04707 D20 1.05859 -0.00002 0.00001 -0.00091 -0.00090 1.05770 D21 -2.09039 -0.00001 -0.00010 -0.00046 -0.00056 -2.09096 D22 -0.00737 0.00000 -0.00005 -0.00005 -0.00010 -0.00747 D23 3.13766 0.00001 -0.00015 0.00055 0.00040 3.13807 D24 -3.14133 -0.00001 0.00007 -0.00051 -0.00045 3.14141 D25 0.00370 0.00001 -0.00003 0.00009 0.00006 0.00376 D26 0.00737 0.00000 0.00005 0.00005 0.00010 0.00747 D27 -3.13766 -0.00001 0.00015 -0.00055 -0.00040 -3.13807 D28 3.14133 0.00001 -0.00007 0.00051 0.00045 -3.14141 D29 -0.00370 -0.00001 0.00003 -0.00009 -0.00006 -0.00376 Item Value Threshold Converged? Maximum Force 0.000106 0.000015 NO RMS Force 0.000023 0.000010 NO Maximum Displacement 0.000880 0.000060 NO RMS Displacement 0.000315 0.000040 NO Predicted change in Energy=-9.324413D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.564583 -0.182406 0.502405 2 6 0 -0.564583 0.182406 -0.502405 3 1 0 0.671742 -1.274926 0.552431 4 1 0 0.253622 0.152574 1.503543 5 1 0 -0.671742 1.274926 -0.552431 6 1 0 -0.253622 -0.152574 -1.503543 7 6 0 1.887616 0.445395 0.143054 8 1 0 1.897707 1.536863 0.105692 9 6 0 3.014935 -0.227365 -0.132649 10 1 0 3.052734 -1.314748 -0.107863 11 1 0 3.939348 0.282486 -0.388891 12 6 0 -1.887616 -0.445395 -0.143054 13 1 0 -1.897707 -1.536863 -0.105692 14 6 0 -3.014935 0.227365 0.132649 15 1 0 -3.052734 1.314748 0.107863 16 1 0 -3.939348 -0.282486 0.388891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554911 0.000000 3 H 1.098902 2.182887 0.000000 4 H 1.100539 2.166605 1.765558 0.000000 5 H 2.182887 1.098902 3.086651 2.518531 0.000000 6 H 2.166605 1.100539 2.518531 3.064796 1.765558 7 C 1.507874 2.549326 2.146030 2.146301 2.778873 8 H 2.211444 2.875276 3.099794 2.563836 2.665296 9 C 2.531706 3.621820 2.656553 3.232078 4.003084 10 H 2.800986 3.934733 2.471174 3.547491 4.558045 11 H 3.521302 4.506473 3.740170 4.145209 4.719516 12 C 2.549326 1.507874 2.778873 2.766541 2.146030 13 H 2.875276 2.211444 2.665296 3.173650 3.099794 14 C 3.621820 2.531706 4.003084 3.545195 2.656553 15 H 3.934733 2.800986 4.558045 3.772341 2.471174 16 H 4.506473 3.521302 4.719516 4.360358 3.740170 6 7 8 9 10 6 H 0.000000 7 C 2.766541 0.000000 8 H 3.173650 1.092154 0.000000 9 C 3.545195 1.341442 2.101787 0.000000 10 H 3.772341 2.125691 3.084053 1.088322 0.000000 11 H 4.360358 2.125820 2.446707 1.086346 1.848301 12 C 2.146301 3.889440 4.280175 4.907408 5.016381 13 H 2.563836 4.280175 4.888522 5.084246 4.955422 14 C 3.232078 4.907408 5.084246 6.052809 6.265187 15 H 3.547491 5.016381 4.955422 6.265187 6.651130 16 H 4.145209 5.877394 6.120576 6.974030 7.085305 11 12 13 14 15 11 H 0.000000 12 C 5.877394 0.000000 13 H 6.120576 1.092154 0.000000 14 C 6.974030 1.341442 2.101787 0.000000 15 H 7.085305 2.125691 3.084053 1.088322 0.000000 16 H 7.937128 2.125820 2.446707 1.086346 1.848301 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 0.564583 -0.182406 0.502405 2 6 0 -0.564583 0.182406 -0.502405 3 1 0 0.671742 -1.274926 0.552431 4 1 0 0.253622 0.152574 1.503543 5 1 0 -0.671742 1.274926 -0.552431 6 1 0 -0.253622 -0.152574 -1.503543 7 6 0 1.887616 0.445395 0.143054 8 1 0 1.897707 1.536863 0.105692 9 6 0 3.014935 -0.227365 -0.132649 10 1 0 3.052734 -1.314748 -0.107863 11 1 0 3.939348 0.282486 -0.388891 12 6 0 -1.887616 -0.445395 -0.143054 13 1 0 -1.897707 -1.536863 -0.105692 14 6 0 -3.014935 0.227365 0.132649 15 1 0 -3.052734 1.314748 0.107863 16 1 0 -3.939348 -0.282486 0.388891 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2955967 1.3225175 1.3016367 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of AG symmetry. There are 49 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7642609888 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 Initial guess read from the read-write file. 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 (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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. Keep R1 ints in memory in canonical form, NReq=13113358. SCF Done: E(RB3LYP) = -234.571112703 A.U. after 7 cycles Convg = 0.3682D-08 -V/T = 2.0064 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 -0.000001704 -0.000017803 0.000027013 2 6 0.000001704 0.000017803 -0.000027013 3 1 -0.000001724 -0.000002657 -0.000002469 4 1 0.000004610 0.000006083 -0.000008565 5 1 0.000001724 0.000002657 0.000002469 6 1 -0.000004610 -0.000006083 0.000008565 7 6 -0.000003609 0.000010647 0.000006372 8 1 0.000000115 0.000006370 0.000001311 9 6 -0.000001736 -0.000007179 0.000003475 10 1 0.000003252 -0.000006123 -0.000004205 11 1 0.000004500 0.000005335 -0.000006123 12 6 0.000003609 -0.000010647 -0.000006372 13 1 -0.000000115 -0.000006370 -0.000001311 14 6 0.000001736 0.000007179 -0.000003475 15 1 -0.000003252 0.000006123 0.000004205 16 1 -0.000004500 -0.000005335 0.000006123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027013 RMS 0.000008229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015481 RMS 0.000005015 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.64D-08 DEPred=-9.32D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.71D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00230 0.00555 0.00715 0.01687 0.01852 Eigenvalues --- 0.03051 0.03055 0.03055 0.03538 0.04054 Eigenvalues --- 0.04089 0.05414 0.05651 0.08292 0.09348 Eigenvalues --- 0.12846 0.13115 0.15135 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16174 0.21950 0.21974 Eigenvalues --- 0.22000 0.23417 0.25704 0.31622 0.31979 Eigenvalues --- 0.35130 0.35165 0.35270 0.35360 0.36145 Eigenvalues --- 0.36260 0.36552 0.36669 0.36769 0.37144 Eigenvalues --- 0.60223 0.64492 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.80487823D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02348 -0.00097 -0.02549 0.00298 Iteration 1 RMS(Cart)= 0.00026604 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.76D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93836 0.00002 0.00003 0.00008 0.00011 2.93846 R2 2.07662 0.00000 0.00000 0.00001 0.00001 2.07663 R3 2.07972 -0.00001 0.00000 -0.00002 -0.00002 2.07970 R4 2.84947 0.00001 -0.00001 -0.00002 -0.00003 2.84944 R5 2.07662 0.00000 0.00000 0.00001 0.00001 2.07663 R6 2.07972 -0.00001 0.00000 -0.00002 -0.00002 2.07970 R7 2.84947 0.00001 -0.00001 -0.00002 -0.00003 2.84944 R8 2.06387 0.00001 0.00000 0.00002 0.00001 2.06389 R9 2.53496 0.00001 0.00001 0.00002 0.00003 2.53499 R10 2.05663 0.00001 0.00000 0.00002 0.00002 2.05665 R11 2.05290 0.00001 0.00000 0.00002 0.00001 2.05291 R12 2.06387 0.00001 0.00000 0.00002 0.00001 2.06389 R13 2.53496 0.00001 0.00001 0.00002 0.00003 2.53499 R14 2.05663 0.00001 0.00000 0.00002 0.00002 2.05665 R15 2.05290 0.00001 0.00000 0.00002 0.00001 2.05291 A1 1.91080 0.00000 -0.00001 -0.00002 -0.00003 1.91077 A2 1.88730 0.00000 -0.00002 -0.00001 -0.00003 1.88728 A3 1.96653 -0.00001 0.00002 -0.00007 -0.00005 1.96648 A4 1.86372 0.00000 -0.00001 0.00006 0.00005 1.86377 A5 1.91688 0.00001 0.00000 0.00007 0.00006 1.91695 A6 1.91557 0.00000 0.00002 -0.00002 0.00000 1.91556 A7 1.91080 0.00000 -0.00001 -0.00002 -0.00003 1.91077 A8 1.88730 0.00000 -0.00002 -0.00001 -0.00003 1.88728 A9 1.96653 -0.00001 0.00002 -0.00007 -0.00005 1.96648 A10 1.86372 0.00000 -0.00001 0.00006 0.00005 1.86377 A11 1.91688 0.00001 0.00000 0.00007 0.00006 1.91695 A12 1.91557 0.00000 0.00002 -0.00002 0.00000 1.91556 A13 2.01789 0.00000 0.00000 0.00002 0.00002 2.01791 A14 2.18650 0.00000 0.00001 -0.00001 0.00000 2.18650 A15 2.07877 0.00000 -0.00001 -0.00001 -0.00002 2.07875 A16 2.12421 0.00001 -0.00001 0.00003 0.00002 2.12423 A17 2.12729 0.00000 0.00001 -0.00003 -0.00003 2.12726 A18 2.03168 0.00000 0.00000 0.00001 0.00001 2.03169 A19 2.01789 0.00000 0.00000 0.00002 0.00002 2.01791 A20 2.18650 0.00000 0.00001 -0.00001 0.00000 2.18650 A21 2.07877 0.00000 -0.00001 -0.00001 -0.00002 2.07875 A22 2.12421 0.00001 -0.00001 0.00003 0.00002 2.12423 A23 2.12729 0.00000 0.00001 -0.00003 -0.00003 2.12726 A24 2.03168 0.00000 0.00000 0.00001 0.00001 2.03169 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11726 0.00000 -0.00003 0.00006 0.00003 -1.11723 D3 1.00304 0.00000 0.00000 -0.00002 -0.00003 1.00302 D4 1.11726 0.00000 0.00003 -0.00006 -0.00003 1.11723 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.02129 -0.00001 0.00002 -0.00008 -0.00005 -1.02135 D7 -1.00304 0.00000 0.00000 0.00002 0.00003 -1.00302 D8 1.02129 0.00001 -0.00002 0.00008 0.00005 1.02135 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04647 0.00000 0.00001 0.00033 0.00035 1.04682 D11 -2.08806 0.00000 0.00004 0.00046 0.00049 -2.08757 D12 -3.10159 0.00000 0.00001 0.00031 0.00032 -3.10126 D13 0.04707 0.00000 0.00004 0.00043 0.00047 0.04754 D14 -1.05770 0.00000 0.00001 0.00041 0.00042 -1.05728 D15 2.09096 0.00001 0.00003 0.00053 0.00056 2.09152 D16 -1.04647 0.00000 -0.00001 -0.00033 -0.00035 -1.04682 D17 2.08806 0.00000 -0.00004 -0.00046 -0.00049 2.08757 D18 3.10159 0.00000 -0.00001 -0.00031 -0.00032 3.10126 D19 -0.04707 0.00000 -0.00004 -0.00043 -0.00047 -0.04754 D20 1.05770 0.00000 -0.00001 -0.00041 -0.00042 1.05728 D21 -2.09096 -0.00001 -0.00003 -0.00053 -0.00056 -2.09152 D22 -0.00747 0.00000 -0.00002 -0.00001 -0.00003 -0.00750 D23 3.13807 -0.00001 -0.00003 -0.00016 -0.00019 3.13788 D24 3.14141 0.00000 0.00001 0.00011 0.00012 3.14153 D25 0.00376 0.00000 -0.00001 -0.00003 -0.00004 0.00372 D26 0.00747 0.00000 0.00002 0.00001 0.00003 0.00750 D27 -3.13807 0.00001 0.00003 0.00016 0.00019 -3.13788 D28 -3.14141 0.00000 -0.00001 -0.00011 -0.00012 -3.14153 D29 -0.00376 0.00000 0.00001 0.00003 0.00004 -0.00372 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000651 0.000060 NO RMS Displacement 0.000266 0.000040 NO Predicted change in Energy=-1.249604D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.564518 -0.182330 0.502550 2 6 0 -0.564518 0.182330 -0.502550 3 1 0 0.671626 -1.274849 0.552774 4 1 0 0.253388 0.152873 1.503551 5 1 0 -0.671626 1.274849 -0.552774 6 1 0 -0.253388 -0.152873 -1.503551 7 6 0 1.887567 0.445439 0.143264 8 1 0 1.897737 1.536919 0.106037 9 6 0 3.014820 -0.227361 -0.132701 10 1 0 3.052552 -1.314760 -0.108175 11 1 0 3.939207 0.282497 -0.389048 12 6 0 -1.887567 -0.445439 -0.143264 13 1 0 -1.897737 -1.536919 -0.106037 14 6 0 -3.014820 0.227361 0.132701 15 1 0 -3.052552 1.314760 0.108175 16 1 0 -3.939207 -0.282497 0.389048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554968 0.000000 3 H 1.098905 2.182918 0.000000 4 H 1.100529 2.166628 1.765584 0.000000 5 H 2.182918 1.098905 3.086668 2.518522 0.000000 6 H 2.166628 1.100529 2.518522 3.064794 1.765584 7 C 1.507859 2.549318 2.146066 2.146279 2.778823 8 H 2.211450 2.875411 3.099832 2.563692 2.665397 9 C 2.531709 3.621642 2.656626 3.232244 4.002871 10 H 2.801017 3.934463 2.471286 3.547805 4.557767 11 H 3.521298 4.506269 3.740246 4.145358 4.719253 12 C 2.549318 1.507859 2.778823 2.766526 2.146066 13 H 2.875411 2.211450 2.665397 3.173879 3.099832 14 C 3.621642 2.531709 4.002871 3.544850 2.656626 15 H 3.934463 2.801017 4.557767 3.771776 2.471286 16 H 4.506269 3.521298 4.719253 4.359991 3.740246 6 7 8 9 10 6 H 0.000000 7 C 2.766526 0.000000 8 H 3.173879 1.092162 0.000000 9 C 3.544850 1.341460 2.101798 0.000000 10 H 3.771776 2.125726 3.084081 1.088330 0.000000 11 H 4.359991 2.125826 2.446688 1.086352 1.848318 12 C 2.146279 3.889396 4.280236 4.907246 5.016146 13 H 2.563692 4.280236 4.888669 5.084178 4.955272 14 C 3.232244 4.907246 5.084178 6.052583 6.264915 15 H 3.547805 5.016146 4.955272 6.264915 6.650825 16 H 4.145358 5.877210 6.120481 6.973791 7.085019 11 12 13 14 15 11 H 0.000000 12 C 5.877210 0.000000 13 H 6.120481 1.092162 0.000000 14 C 6.973791 1.341460 2.101798 0.000000 15 H 7.085019 2.125726 3.084081 1.088330 0.000000 16 H 7.936880 2.125826 2.446688 1.086352 1.848318 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 0.564518 -0.182330 0.502550 2 6 0 -0.564518 0.182330 -0.502550 3 1 0 0.671626 -1.274849 0.552774 4 1 0 0.253388 0.152873 1.503551 5 1 0 -0.671626 1.274849 -0.552774 6 1 0 -0.253388 -0.152873 -1.503551 7 6 0 1.887567 0.445439 0.143264 8 1 0 1.897737 1.536919 0.106037 9 6 0 3.014820 -0.227361 -0.132701 10 1 0 3.052552 -1.314760 -0.108175 11 1 0 3.939207 0.282497 -0.389048 12 6 0 -1.887567 -0.445439 -0.143264 13 1 0 -1.897737 -1.536919 -0.106037 14 6 0 -3.014820 0.227361 0.132701 15 1 0 -3.052552 1.314760 0.108175 16 1 0 -3.939207 -0.282497 0.389048 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2919182 1.3225878 1.3017304 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of AG symmetry. There are 49 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7647549756 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 Initial guess read from the read-write file. 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 (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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. Keep R1 ints in memory in canonical form, NReq=13113358. SCF Done: E(RB3LYP) = -234.571112720 A.U. after 7 cycles Convg = 0.1944D-08 -V/T = 2.0064 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 -0.000017707 -0.000010332 0.000013547 2 6 0.000017707 0.000010332 -0.000013547 3 1 0.000001564 0.000002098 -0.000001695 4 1 0.000001931 0.000002543 -0.000004087 5 1 -0.000001564 -0.000002098 0.000001695 6 1 -0.000001931 -0.000002543 0.000004087 7 6 0.000019287 0.000000273 -0.000006039 8 1 -0.000000961 0.000000660 0.000004393 9 6 -0.000014875 0.000002189 -0.000001149 10 1 0.000002784 0.000000146 -0.000000041 11 1 0.000003178 0.000001936 -0.000001049 12 6 -0.000019287 -0.000000273 0.000006039 13 1 0.000000961 -0.000000660 -0.000004393 14 6 0.000014875 -0.000002189 0.000001149 15 1 -0.000002784 -0.000000146 0.000000041 16 1 -0.000003178 -0.000001936 0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019287 RMS 0.000007415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010844 RMS 0.000003093 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.66D-08 DEPred=-1.25D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.58D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00230 0.00295 0.00715 0.01687 0.01887 Eigenvalues --- 0.03043 0.03055 0.03055 0.03804 0.04054 Eigenvalues --- 0.04237 0.05352 0.05414 0.08653 0.09347 Eigenvalues --- 0.12846 0.13005 0.15309 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16132 0.21772 0.21950 Eigenvalues --- 0.22000 0.23386 0.27139 0.31510 0.31979 Eigenvalues --- 0.34792 0.35130 0.35270 0.35463 0.36145 Eigenvalues --- 0.36296 0.36552 0.36707 0.36769 0.37172 Eigenvalues --- 0.60223 0.72147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.80997257D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.61697 -0.58086 -0.06606 0.02976 0.00018 Iteration 1 RMS(Cart)= 0.00031243 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.56D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93846 0.00000 0.00005 0.00002 0.00007 2.93853 R2 2.07663 0.00000 0.00001 -0.00002 -0.00001 2.07662 R3 2.07970 0.00000 -0.00001 -0.00001 -0.00002 2.07968 R4 2.84944 0.00001 -0.00001 0.00003 0.00002 2.84946 R5 2.07663 0.00000 0.00001 -0.00002 -0.00001 2.07662 R6 2.07970 0.00000 -0.00001 -0.00001 -0.00002 2.07968 R7 2.84944 0.00001 -0.00001 0.00003 0.00002 2.84946 R8 2.06389 0.00000 0.00001 -0.00001 0.00000 2.06389 R9 2.53499 -0.00001 0.00003 -0.00003 0.00000 2.53499 R10 2.05665 0.00000 0.00001 -0.00001 0.00000 2.05665 R11 2.05291 0.00000 0.00001 0.00000 0.00001 2.05292 R12 2.06389 0.00000 0.00001 -0.00001 0.00000 2.06389 R13 2.53499 -0.00001 0.00003 -0.00003 0.00000 2.53499 R14 2.05665 0.00000 0.00001 -0.00001 0.00000 2.05665 R15 2.05291 0.00000 0.00001 0.00000 0.00001 2.05292 A1 1.91077 0.00000 -0.00001 0.00000 -0.00002 1.91075 A2 1.88728 0.00000 -0.00001 0.00000 -0.00001 1.88727 A3 1.96648 0.00000 -0.00005 0.00000 -0.00005 1.96643 A4 1.86377 0.00000 0.00004 0.00002 0.00006 1.86383 A5 1.91695 0.00000 0.00004 -0.00002 0.00002 1.91697 A6 1.91556 0.00000 -0.00001 0.00002 0.00001 1.91557 A7 1.91077 0.00000 -0.00001 0.00000 -0.00002 1.91075 A8 1.88728 0.00000 -0.00001 0.00000 -0.00001 1.88727 A9 1.96648 0.00000 -0.00005 0.00000 -0.00005 1.96643 A10 1.86377 0.00000 0.00004 0.00002 0.00006 1.86383 A11 1.91695 0.00000 0.00004 -0.00002 0.00002 1.91697 A12 1.91556 0.00000 -0.00001 0.00002 0.00001 1.91557 A13 2.01791 0.00000 0.00001 -0.00002 -0.00001 2.01790 A14 2.18650 0.00000 0.00000 0.00002 0.00002 2.18652 A15 2.07875 0.00000 -0.00001 0.00000 -0.00001 2.07875 A16 2.12423 0.00000 0.00002 0.00000 0.00003 2.12426 A17 2.12726 0.00000 -0.00002 0.00000 -0.00002 2.12724 A18 2.03169 0.00000 0.00000 -0.00001 -0.00001 2.03168 A19 2.01791 0.00000 0.00001 -0.00002 -0.00001 2.01790 A20 2.18650 0.00000 0.00000 0.00002 0.00002 2.18652 A21 2.07875 0.00000 -0.00001 0.00000 -0.00001 2.07875 A22 2.12423 0.00000 0.00002 0.00000 0.00003 2.12426 A23 2.12726 0.00000 -0.00002 0.00000 -0.00002 2.12724 A24 2.03169 0.00000 0.00000 -0.00001 -0.00001 2.03168 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11723 0.00000 0.00004 0.00002 0.00006 -1.11717 D3 1.00302 0.00000 -0.00001 0.00004 0.00002 1.00304 D4 1.11723 0.00000 -0.00004 -0.00002 -0.00006 1.11717 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02135 0.00000 -0.00005 0.00002 -0.00003 -1.02138 D7 -1.00302 0.00000 0.00001 -0.00004 -0.00002 -1.00304 D8 1.02135 0.00000 0.00005 -0.00002 0.00003 1.02138 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04682 0.00000 0.00025 0.00031 0.00055 1.04737 D11 -2.08757 0.00000 0.00029 0.00031 0.00060 -2.08696 D12 -3.10126 0.00000 0.00023 0.00028 0.00051 -3.10076 D13 0.04754 0.00000 0.00027 0.00029 0.00056 0.04809 D14 -1.05728 0.00000 0.00029 0.00030 0.00059 -1.05669 D15 2.09152 0.00000 0.00034 0.00030 0.00064 2.09216 D16 -1.04682 0.00000 -0.00025 -0.00031 -0.00055 -1.04737 D17 2.08757 0.00000 -0.00029 -0.00031 -0.00060 2.08696 D18 3.10126 0.00000 -0.00023 -0.00028 -0.00051 3.10076 D19 -0.04754 0.00000 -0.00027 -0.00029 -0.00056 -0.04809 D20 1.05728 0.00000 -0.00029 -0.00030 -0.00059 1.05669 D21 -2.09152 0.00000 -0.00034 -0.00030 -0.00064 -2.09216 D22 -0.00750 0.00000 -0.00001 -0.00008 -0.00009 -0.00759 D23 3.13788 0.00000 -0.00006 -0.00001 -0.00007 3.13781 D24 3.14153 0.00000 0.00004 -0.00008 -0.00004 3.14149 D25 0.00372 0.00000 -0.00001 0.00000 -0.00002 0.00371 D26 0.00750 0.00000 0.00001 0.00008 0.00009 0.00759 D27 -3.13788 0.00000 0.00006 0.00001 0.00007 -3.13781 D28 -3.14153 0.00000 -0.00004 0.00008 0.00004 -3.14149 D29 -0.00372 0.00000 0.00001 0.00000 0.00002 -0.00371 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000856 0.000060 NO RMS Displacement 0.000312 0.000040 NO Predicted change in Energy=-7.162087D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.564436 -0.182221 0.502711 2 6 0 -0.564436 0.182221 -0.502711 3 1 0 0.671526 -1.274726 0.553179 4 1 0 0.253132 0.153248 1.503555 5 1 0 -0.671526 1.274726 -0.553179 6 1 0 -0.253132 -0.153248 -1.503555 7 6 0 1.887534 0.445489 0.143458 8 1 0 1.897813 1.536979 0.106490 9 6 0 3.014686 -0.227354 -0.132820 10 1 0 3.052352 -1.314763 -0.108534 11 1 0 3.939081 0.282497 -0.389181 12 6 0 -1.887534 -0.445489 -0.143458 13 1 0 -1.897813 -1.536979 -0.106490 14 6 0 -3.014686 0.227354 0.132820 15 1 0 -3.052352 1.314763 0.108534 16 1 0 -3.939081 -0.282497 0.389181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555005 0.000000 3 H 1.098900 2.182934 0.000000 4 H 1.100518 2.166647 1.765610 0.000000 5 H 2.182934 1.098900 3.086668 2.518503 0.000000 6 H 2.166647 1.100518 2.518503 3.064793 1.765610 7 C 1.507870 2.549314 2.146087 2.146286 2.778799 8 H 2.211455 2.875615 3.099838 2.563490 2.665603 9 C 2.531731 3.621420 2.656686 3.232455 4.002637 10 H 2.801071 3.934144 2.471396 3.548172 4.557459 11 H 3.521316 4.506064 3.740308 4.145526 4.719016 12 C 2.549314 1.507870 2.778799 2.766512 2.146087 13 H 2.875615 2.211455 2.665603 3.174220 3.099838 14 C 3.621420 2.531731 4.002637 3.544438 2.656686 15 H 3.934144 2.801071 4.557459 3.771131 2.471396 16 H 4.506064 3.521316 4.719016 4.359628 3.740308 6 7 8 9 10 6 H 0.000000 7 C 2.766512 0.000000 8 H 3.174220 1.092164 0.000000 9 C 3.544438 1.341461 2.101796 0.000000 10 H 3.771131 2.125744 3.084093 1.088332 0.000000 11 H 4.359628 2.125821 2.446669 1.086359 1.848322 12 C 2.146286 3.889384 4.280363 4.907083 5.015908 13 H 2.563490 4.280363 4.888900 5.084137 4.955150 14 C 3.232455 4.907083 5.084137 6.052326 6.264609 15 H 3.548172 5.015908 4.955150 6.264609 6.650484 16 H 4.145526 5.877057 6.120436 6.973551 7.084733 11 12 13 14 15 11 H 0.000000 12 C 5.877057 0.000000 13 H 6.120436 1.092164 0.000000 14 C 6.973551 1.341461 2.101796 0.000000 15 H 7.084733 2.125744 3.084093 1.088332 0.000000 16 H 7.936657 2.125821 2.446669 1.086359 1.848322 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 0.564436 -0.182221 0.502711 2 6 0 -0.564436 0.182221 -0.502711 3 1 0 0.671526 -1.274726 0.553179 4 1 0 0.253132 0.153248 1.503555 5 1 0 -0.671526 1.274726 -0.553179 6 1 0 -0.253132 -0.153248 -1.503555 7 6 0 1.887534 0.445489 0.143458 8 1 0 1.897813 1.536979 0.106490 9 6 0 3.014686 -0.227354 -0.132820 10 1 0 3.052352 -1.314763 -0.108534 11 1 0 3.939081 0.282497 -0.389181 12 6 0 -1.887534 -0.445489 -0.143458 13 1 0 -1.897813 -1.536979 -0.106490 14 6 0 -3.014686 0.227354 0.132820 15 1 0 -3.052352 1.314763 0.108534 16 1 0 -3.939081 -0.282497 0.389181 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2879817 1.3226591 1.3018305 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of AG symmetry. There are 49 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7653955135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 Initial guess read from the read-write file. 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 (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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. Keep R1 ints in memory in canonical form, NReq=13113358. SCF Done: E(RB3LYP) = -234.571112729 A.U. after 7 cycles Convg = 0.2294D-08 -V/T = 2.0064 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 -0.000014415 -0.000000751 -0.000004701 2 6 0.000014415 0.000000751 0.000004701 3 1 0.000001985 0.000000629 0.000000174 4 1 0.000000703 -0.000000261 0.000000043 5 1 -0.000001985 -0.000000629 -0.000000174 6 1 -0.000000703 0.000000261 -0.000000043 7 6 0.000015276 -0.000002107 -0.000003953 8 1 -0.000001427 -0.000001039 0.000002383 9 6 -0.000009943 0.000004768 0.000000419 10 1 0.000000711 0.000001559 -0.000000416 11 1 -0.000000115 -0.000000918 0.000000113 12 6 -0.000015276 0.000002107 0.000003953 13 1 0.000001427 0.000001039 -0.000002383 14 6 0.000009943 -0.000004768 -0.000000419 15 1 -0.000000711 -0.000001559 0.000000416 16 1 0.000000115 0.000000918 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015276 RMS 0.000005096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010413 RMS 0.000002388 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.98D-09 DEPred=-7.16D-09 R= 1.25D+00 Trust test= 1.25D+00 RLast= 2.01D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00715 0.01687 0.01887 Eigenvalues --- 0.03052 0.03055 0.03055 0.03790 0.04055 Eigenvalues --- 0.04279 0.05260 0.05414 0.08585 0.09347 Eigenvalues --- 0.12846 0.13123 0.15003 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16451 0.21898 0.21950 Eigenvalues --- 0.22000 0.23771 0.26875 0.31380 0.31979 Eigenvalues --- 0.35130 0.35168 0.35270 0.35496 0.36145 Eigenvalues --- 0.36278 0.36552 0.36769 0.36776 0.37089 Eigenvalues --- 0.60223 0.69966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.81596618D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.51199 -0.75628 0.19994 0.04702 -0.00267 Iteration 1 RMS(Cart)= 0.00011822 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.72D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93853 -0.00001 0.00000 -0.00002 -0.00003 2.93851 R2 2.07662 0.00000 -0.00001 0.00000 0.00000 2.07662 R3 2.07968 0.00000 -0.00001 0.00000 -0.00001 2.07967 R4 2.84946 0.00000 0.00003 -0.00001 0.00002 2.84948 R5 2.07662 0.00000 -0.00001 0.00000 0.00000 2.07662 R6 2.07968 0.00000 -0.00001 0.00000 -0.00001 2.07967 R7 2.84946 0.00000 0.00003 -0.00001 0.00002 2.84948 R8 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R9 2.53499 -0.00001 -0.00002 0.00000 -0.00002 2.53498 R10 2.05665 0.00000 0.00000 0.00000 0.00000 2.05665 R11 2.05292 0.00000 0.00001 -0.00001 0.00000 2.05292 R12 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R13 2.53499 -0.00001 -0.00002 0.00000 -0.00002 2.53498 R14 2.05665 0.00000 0.00000 0.00000 0.00000 2.05665 R15 2.05292 0.00000 0.00001 -0.00001 0.00000 2.05292 A1 1.91075 0.00000 0.00000 0.00001 0.00001 1.91076 A2 1.88727 0.00000 0.00001 0.00000 0.00001 1.88728 A3 1.96643 0.00000 -0.00001 0.00000 -0.00001 1.96642 A4 1.86383 0.00000 0.00002 -0.00001 0.00001 1.86384 A5 1.91697 0.00000 -0.00001 0.00000 -0.00001 1.91695 A6 1.91557 0.00000 -0.00001 0.00000 -0.00001 1.91556 A7 1.91075 0.00000 0.00000 0.00001 0.00001 1.91076 A8 1.88727 0.00000 0.00001 0.00000 0.00001 1.88728 A9 1.96643 0.00000 -0.00001 0.00000 -0.00001 1.96642 A10 1.86383 0.00000 0.00002 -0.00001 0.00001 1.86384 A11 1.91697 0.00000 -0.00001 0.00000 -0.00001 1.91695 A12 1.91557 0.00000 -0.00001 0.00000 -0.00001 1.91556 A13 2.01790 0.00000 -0.00001 0.00000 -0.00001 2.01788 A14 2.18652 0.00000 0.00001 -0.00001 0.00000 2.18651 A15 2.07875 0.00000 0.00000 0.00001 0.00002 2.07876 A16 2.12426 0.00000 0.00001 -0.00001 0.00001 2.12426 A17 2.12724 0.00000 0.00000 0.00001 0.00001 2.12725 A18 2.03168 0.00000 -0.00001 0.00000 -0.00001 2.03167 A19 2.01790 0.00000 -0.00001 0.00000 -0.00001 2.01788 A20 2.18652 0.00000 0.00001 -0.00001 0.00000 2.18651 A21 2.07875 0.00000 0.00000 0.00001 0.00002 2.07876 A22 2.12426 0.00000 0.00001 -0.00001 0.00001 2.12426 A23 2.12724 0.00000 0.00000 0.00001 0.00001 2.12725 A24 2.03168 0.00000 -0.00001 0.00000 -0.00001 2.03167 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11717 0.00000 0.00003 -0.00001 0.00002 -1.11715 D3 1.00304 0.00000 0.00002 0.00000 0.00002 1.00306 D4 1.11717 0.00000 -0.00003 0.00001 -0.00002 1.11715 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02138 0.00000 -0.00001 0.00000 -0.00001 -1.02139 D7 -1.00304 0.00000 -0.00002 0.00000 -0.00002 -1.00306 D8 1.02138 0.00000 0.00001 0.00000 0.00001 1.02139 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04737 0.00000 0.00016 0.00005 0.00021 1.04758 D11 -2.08696 0.00000 0.00017 0.00005 0.00022 -2.08674 D12 -3.10076 0.00000 0.00015 0.00006 0.00021 -3.10055 D13 0.04809 0.00000 0.00016 0.00007 0.00022 0.04831 D14 -1.05669 0.00000 0.00016 0.00005 0.00021 -1.05648 D15 2.09216 0.00000 0.00017 0.00005 0.00022 2.09238 D16 -1.04737 0.00000 -0.00016 -0.00005 -0.00021 -1.04758 D17 2.08696 0.00000 -0.00017 -0.00005 -0.00022 2.08674 D18 3.10076 0.00000 -0.00015 -0.00006 -0.00021 3.10055 D19 -0.04809 0.00000 -0.00016 -0.00007 -0.00022 -0.04831 D20 1.05669 0.00000 -0.00016 -0.00005 -0.00021 1.05648 D21 -2.09216 0.00000 -0.00017 -0.00005 -0.00022 -2.09238 D22 -0.00759 0.00000 -0.00004 0.00001 -0.00003 -0.00762 D23 3.13781 0.00000 -0.00001 -0.00001 -0.00002 3.13779 D24 3.14149 0.00000 -0.00003 0.00001 -0.00002 3.14147 D25 0.00371 0.00000 0.00000 -0.00001 -0.00001 0.00370 D26 0.00759 0.00000 0.00004 -0.00001 0.00003 0.00762 D27 -3.13781 0.00000 0.00001 0.00001 0.00002 -3.13779 D28 -3.14149 0.00000 0.00003 -0.00001 0.00002 -3.14147 D29 -0.00371 0.00000 0.00000 0.00001 0.00001 -0.00370 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000328 0.000060 NO RMS Displacement 0.000118 0.000040 NO Predicted change in Energy=-1.149890D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.564399 -0.182174 0.502759 2 6 0 -0.564399 0.182174 -0.502759 3 1 0 0.671508 -1.274671 0.553327 4 1 0 0.253042 0.153386 1.503553 5 1 0 -0.671508 1.274671 -0.553327 6 1 0 -0.253042 -0.153386 -1.503553 7 6 0 1.887523 0.445518 0.143522 8 1 0 1.897833 1.537010 0.106663 9 6 0 3.014625 -0.227347 -0.132864 10 1 0 3.052251 -1.314758 -0.108669 11 1 0 3.939035 0.282479 -0.389220 12 6 0 -1.887523 -0.445518 -0.143522 13 1 0 -1.897833 -1.537010 -0.106663 14 6 0 -3.014625 0.227347 0.132864 15 1 0 -3.052251 1.314758 0.108669 16 1 0 -3.939035 -0.282479 0.389220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554992 0.000000 3 H 1.098898 2.182929 0.000000 4 H 1.100515 2.166639 1.765613 0.000000 5 H 2.182929 1.098898 3.086668 2.518497 0.000000 6 H 2.166639 1.100515 2.518497 3.064787 1.765613 7 C 1.507882 2.549304 2.146085 2.146289 2.778801 8 H 2.211455 2.875684 3.099827 2.563407 2.665694 9 C 2.531731 3.621317 2.656678 3.232516 4.002552 10 H 2.801071 3.933989 2.471392 3.548278 4.557329 11 H 3.521321 4.505982 3.740300 4.145576 4.718950 12 C 2.549304 1.507882 2.778801 2.766507 2.146085 13 H 2.875684 2.211455 2.665694 3.174350 3.099827 14 C 3.621317 2.531731 4.002552 3.544278 2.656678 15 H 3.933989 2.801071 4.557329 3.770868 2.471392 16 H 4.505982 3.521321 4.718950 4.359498 3.740300 6 7 8 9 10 6 H 0.000000 7 C 2.766507 0.000000 8 H 3.174350 1.092162 0.000000 9 C 3.544278 1.341453 2.101798 0.000000 10 H 3.770868 2.125738 3.084093 1.088330 0.000000 11 H 4.359498 2.125817 2.446682 1.086359 1.848313 12 C 2.146289 3.889385 4.280413 4.907012 5.015791 13 H 2.563407 4.280413 4.888986 5.084107 4.955071 14 C 3.232516 4.907012 5.084107 6.052207 6.264456 15 H 3.548278 5.015791 4.955071 6.264456 6.650303 16 H 4.145576 5.877000 6.120409 6.973450 7.084601 11 12 13 14 15 11 H 0.000000 12 C 5.877000 0.000000 13 H 6.120409 1.092162 0.000000 14 C 6.973450 1.341453 2.101798 0.000000 15 H 7.084601 2.125738 3.084093 1.088330 0.000000 16 H 7.936570 2.125817 2.446682 1.086359 1.848313 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 0.564399 -0.182174 0.502759 2 6 0 -0.564399 0.182174 -0.502759 3 1 0 0.671508 -1.274671 0.553327 4 1 0 0.253042 0.153386 1.503553 5 1 0 -0.671508 1.274671 -0.553327 6 1 0 -0.253042 -0.153386 -1.503553 7 6 0 1.887523 0.445518 0.143522 8 1 0 1.897833 1.537010 0.106663 9 6 0 3.014625 -0.227347 -0.132864 10 1 0 3.052251 -1.314758 -0.108669 11 1 0 3.939035 0.282479 -0.389220 12 6 0 -1.887523 -0.445518 -0.143522 13 1 0 -1.897833 -1.537010 -0.106663 14 6 0 -3.014625 0.227347 0.132864 15 1 0 -3.052251 1.314758 0.108669 16 1 0 -3.939035 -0.282479 0.389220 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2866747 1.3226939 1.3018745 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of AG symmetry. There are 49 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7662959547 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 Initial guess read from the read-write file. 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 (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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. Keep R1 ints in memory in canonical form, NReq=13113358. SCF Done: E(RB3LYP) = -234.571112730 A.U. after 6 cycles Convg = 0.5793D-08 -V/T = 2.0064 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 -0.000002525 0.000001327 -0.000003817 2 6 0.000002525 -0.000001327 0.000003817 3 1 0.000000482 -0.000000518 0.000000061 4 1 0.000000136 -0.000000967 0.000001016 5 1 -0.000000482 0.000000518 -0.000000061 6 1 -0.000000136 0.000000967 -0.000001016 7 6 0.000001948 -0.000000032 0.000000095 8 1 -0.000000206 -0.000000252 0.000000875 9 6 -0.000000891 0.000001309 -0.000000664 10 1 -0.000000120 0.000000300 -0.000000544 11 1 0.000000017 -0.000000080 0.000000001 12 6 -0.000001948 0.000000032 -0.000000095 13 1 0.000000206 0.000000252 -0.000000875 14 6 0.000000891 -0.000001309 0.000000664 15 1 0.000000120 -0.000000300 0.000000544 16 1 -0.000000017 0.000000080 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003817 RMS 0.000001177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000002350 RMS 0.000000545 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.52D-09 DEPred=-1.15D-09 R= 1.32D+00 Trust test= 1.32D+00 RLast= 7.60D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00214 0.00230 0.00715 0.01687 0.01888 Eigenvalues --- 0.03055 0.03055 0.03056 0.03790 0.04055 Eigenvalues --- 0.04284 0.05414 0.05613 0.07894 0.09347 Eigenvalues --- 0.12846 0.13284 0.14944 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16355 0.21950 0.22000 Eigenvalues --- 0.22154 0.23940 0.24929 0.31681 0.31979 Eigenvalues --- 0.35130 0.35270 0.35456 0.35924 0.36145 Eigenvalues --- 0.36272 0.36552 0.36769 0.36786 0.37168 Eigenvalues --- 0.60223 0.65287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.71441267D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.35816 -0.47509 0.13837 -0.01159 -0.00985 Iteration 1 RMS(Cart)= 0.00001917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.94D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93851 0.00000 -0.00001 0.00000 -0.00001 2.93850 R2 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 R3 2.07967 0.00000 0.00000 0.00000 0.00000 2.07967 R4 2.84948 0.00000 0.00000 0.00000 0.00000 2.84949 R5 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 R6 2.07967 0.00000 0.00000 0.00000 0.00000 2.07967 R7 2.84948 0.00000 0.00000 0.00000 0.00000 2.84949 R8 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R9 2.53498 0.00000 0.00000 0.00000 0.00000 2.53498 R10 2.05665 0.00000 0.00000 0.00000 0.00000 2.05665 R11 2.05292 0.00000 0.00000 0.00000 0.00000 2.05292 R12 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R13 2.53498 0.00000 0.00000 0.00000 0.00000 2.53498 R14 2.05665 0.00000 0.00000 0.00000 0.00000 2.05665 R15 2.05292 0.00000 0.00000 0.00000 0.00000 2.05292 A1 1.91076 0.00000 0.00000 0.00000 0.00000 1.91077 A2 1.88728 0.00000 0.00000 0.00000 0.00001 1.88728 A3 1.96642 0.00000 0.00000 0.00000 0.00001 1.96642 A4 1.86384 0.00000 0.00000 0.00000 -0.00001 1.86383 A5 1.91695 0.00000 0.00000 0.00000 0.00000 1.91695 A6 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A7 1.91076 0.00000 0.00000 0.00000 0.00000 1.91077 A8 1.88728 0.00000 0.00000 0.00000 0.00001 1.88728 A9 1.96642 0.00000 0.00000 0.00000 0.00001 1.96642 A10 1.86384 0.00000 0.00000 0.00000 -0.00001 1.86383 A11 1.91695 0.00000 0.00000 0.00000 0.00000 1.91695 A12 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A13 2.01788 0.00000 0.00000 0.00000 0.00000 2.01789 A14 2.18651 0.00000 0.00000 0.00000 -0.00001 2.18651 A15 2.07876 0.00000 0.00001 0.00000 0.00000 2.07877 A16 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A17 2.12725 0.00000 0.00000 0.00000 0.00001 2.12726 A18 2.03167 0.00000 0.00000 0.00000 0.00000 2.03167 A19 2.01788 0.00000 0.00000 0.00000 0.00000 2.01789 A20 2.18651 0.00000 0.00000 0.00000 -0.00001 2.18651 A21 2.07876 0.00000 0.00001 0.00000 0.00000 2.07877 A22 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A23 2.12725 0.00000 0.00000 0.00000 0.00001 2.12726 A24 2.03167 0.00000 0.00000 0.00000 0.00000 2.03167 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11715 0.00000 0.00000 0.00000 0.00000 -1.11715 D3 1.00306 0.00000 0.00000 0.00000 0.00000 1.00306 D4 1.11715 0.00000 0.00000 0.00000 0.00000 1.11715 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02139 0.00000 0.00000 0.00000 0.00000 -1.02138 D7 -1.00306 0.00000 0.00000 0.00000 0.00000 -1.00306 D8 1.02139 0.00000 0.00000 0.00000 0.00000 1.02138 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04758 0.00000 0.00003 0.00001 0.00003 1.04762 D11 -2.08674 0.00000 0.00002 0.00001 0.00004 -2.08671 D12 -3.10055 0.00000 0.00003 0.00001 0.00004 -3.10051 D13 0.04831 0.00000 0.00003 0.00001 0.00004 0.04835 D14 -1.05648 0.00000 0.00002 0.00000 0.00003 -1.05645 D15 2.09238 0.00000 0.00002 0.00000 0.00003 2.09241 D16 -1.04758 0.00000 -0.00003 -0.00001 -0.00003 -1.04762 D17 2.08674 0.00000 -0.00002 -0.00001 -0.00004 2.08671 D18 3.10055 0.00000 -0.00003 -0.00001 -0.00004 3.10051 D19 -0.04831 0.00000 -0.00003 -0.00001 -0.00004 -0.04835 D20 1.05648 0.00000 -0.00002 0.00000 -0.00003 1.05645 D21 -2.09238 0.00000 -0.00002 0.00000 -0.00003 -2.09241 D22 -0.00762 0.00000 0.00000 -0.00001 -0.00001 -0.00763 D23 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D24 3.14147 0.00000 0.00000 0.00000 -0.00001 3.14147 D25 0.00370 0.00000 0.00000 0.00000 0.00000 0.00370 D26 0.00762 0.00000 0.00000 0.00001 0.00001 0.00763 D27 -3.13779 0.00000 0.00000 0.00000 0.00000 -3.13779 D28 -3.14147 0.00000 0.00000 0.00000 0.00001 -3.14147 D29 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000053 0.000060 YES RMS Displacement 0.000019 0.000040 YES Predicted change in Energy=-7.117867D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.555 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1005 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5079 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0989 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1005 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5079 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0922 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3415 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0883 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0864 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0922 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3415 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0883 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0864 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4787 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.1331 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.6674 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.79 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.8333 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.7538 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.4787 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.1331 -DE/DX = 0.0 ! ! A9 A(1,2,12) 112.6674 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.79 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.8333 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.7538 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.6163 -DE/DX = 0.0 ! ! A14 A(1,7,9) 125.2781 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.1044 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.7112 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8824 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.406 -DE/DX = 0.0 ! ! A19 A(2,12,13) 115.6163 -DE/DX = 0.0 ! ! A20 A(2,12,14) 125.2781 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.1044 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7112 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8824 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.406 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -64.008 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 57.4709 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 64.008 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -58.5211 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -57.4709 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 58.5211 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 60.022 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -119.5615 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -177.6483 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 2.7682 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -60.5316 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 119.8848 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -60.022 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 119.5615 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 177.6483 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -2.7682 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 60.5316 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -119.8848 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) -0.4366 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) 179.7822 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 179.9932 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 0.212 -DE/DX = 0.0 ! ! D26 D(2,12,14,15) 0.4366 -DE/DX = 0.0 ! ! D27 D(2,12,14,16) -179.7822 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9932 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.212 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.564399 -0.182174 0.502759 2 6 0 -0.564399 0.182174 -0.502759 3 1 0 0.671508 -1.274671 0.553327 4 1 0 0.253042 0.153386 1.503553 5 1 0 -0.671508 1.274671 -0.553327 6 1 0 -0.253042 -0.153386 -1.503553 7 6 0 1.887523 0.445518 0.143522 8 1 0 1.897833 1.537010 0.106663 9 6 0 3.014625 -0.227347 -0.132864 10 1 0 3.052251 -1.314758 -0.108669 11 1 0 3.939035 0.282479 -0.389220 12 6 0 -1.887523 -0.445518 -0.143522 13 1 0 -1.897833 -1.537010 -0.106663 14 6 0 -3.014625 0.227347 0.132864 15 1 0 -3.052251 1.314758 0.108669 16 1 0 -3.939035 -0.282479 0.389220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554992 0.000000 3 H 1.098898 2.182929 0.000000 4 H 1.100515 2.166639 1.765613 0.000000 5 H 2.182929 1.098898 3.086668 2.518497 0.000000 6 H 2.166639 1.100515 2.518497 3.064787 1.765613 7 C 1.507882 2.549304 2.146085 2.146289 2.778801 8 H 2.211455 2.875684 3.099827 2.563407 2.665694 9 C 2.531731 3.621317 2.656678 3.232516 4.002552 10 H 2.801071 3.933989 2.471392 3.548278 4.557329 11 H 3.521321 4.505982 3.740300 4.145576 4.718950 12 C 2.549304 1.507882 2.778801 2.766507 2.146085 13 H 2.875684 2.211455 2.665694 3.174350 3.099827 14 C 3.621317 2.531731 4.002552 3.544278 2.656678 15 H 3.933989 2.801071 4.557329 3.770868 2.471392 16 H 4.505982 3.521321 4.718950 4.359498 3.740300 6 7 8 9 10 6 H 0.000000 7 C 2.766507 0.000000 8 H 3.174350 1.092162 0.000000 9 C 3.544278 1.341453 2.101798 0.000000 10 H 3.770868 2.125738 3.084093 1.088330 0.000000 11 H 4.359498 2.125817 2.446682 1.086359 1.848313 12 C 2.146289 3.889385 4.280413 4.907012 5.015791 13 H 2.563407 4.280413 4.888986 5.084107 4.955071 14 C 3.232516 4.907012 5.084107 6.052207 6.264456 15 H 3.548278 5.015791 4.955071 6.264456 6.650303 16 H 4.145576 5.877000 6.120409 6.973450 7.084601 11 12 13 14 15 11 H 0.000000 12 C 5.877000 0.000000 13 H 6.120409 1.092162 0.000000 14 C 6.973450 1.341453 2.101798 0.000000 15 H 7.084601 2.125738 3.084093 1.088330 0.000000 16 H 7.936570 2.125817 2.446682 1.086359 1.848313 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 0.564399 -0.182174 0.502759 2 6 0 -0.564399 0.182174 -0.502759 3 1 0 0.671508 -1.274671 0.553327 4 1 0 0.253042 0.153386 1.503553 5 1 0 -0.671508 1.274671 -0.553327 6 1 0 -0.253042 -0.153386 -1.503553 7 6 0 1.887523 0.445518 0.143522 8 1 0 1.897833 1.537010 0.106663 9 6 0 3.014625 -0.227347 -0.132864 10 1 0 3.052251 -1.314758 -0.108669 11 1 0 3.939035 0.282479 -0.389220 12 6 0 -1.887523 -0.445518 -0.143522 13 1 0 -1.897833 -1.537010 -0.106663 14 6 0 -3.014625 0.227347 0.132864 15 1 0 -3.052251 1.314758 0.108669 16 1 0 -3.939035 -0.282479 0.389220 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2866747 1.3226939 1.3018745 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.19679 -10.19678 -10.19147 -10.19136 -10.18306 Alpha occ. eigenvalues -- -10.18305 -0.82012 -0.78130 -0.72176 -0.64200 Alpha occ. eigenvalues -- -0.56631 -0.55791 -0.48503 -0.46971 -0.45108 Alpha occ. eigenvalues -- -0.41239 -0.41163 -0.38964 -0.35976 -0.34636 Alpha occ. eigenvalues -- -0.33877 -0.27028 -0.25750 Alpha virt. eigenvalues -- -0.00337 0.00052 0.01246 0.01996 0.02504 Alpha virt. eigenvalues -- 0.03836 0.03980 0.05046 0.06670 0.06943 Alpha virt. eigenvalues -- 0.07672 0.08225 0.08275 0.10324 0.10587 Alpha virt. eigenvalues -- 0.11079 0.11858 0.12376 0.15086 0.15411 Alpha virt. eigenvalues -- 0.16055 0.16783 0.18522 0.18858 0.20414 Alpha virt. eigenvalues -- 0.20450 0.22147 0.22679 0.24075 0.24687 Alpha virt. eigenvalues -- 0.25279 0.26916 0.27243 0.27368 0.28244 Alpha virt. eigenvalues -- 0.33728 0.35720 0.37218 0.37904 0.41242 Alpha virt. eigenvalues -- 0.42953 0.61750 0.62992 0.66848 0.67658 Alpha virt. eigenvalues -- 0.68499 0.69268 0.69393 0.71855 0.74612 Alpha virt. eigenvalues -- 0.75673 0.77029 0.81388 0.82587 0.86467 Alpha virt. eigenvalues -- 0.86508 0.93062 0.95992 0.98755 1.00449 Alpha virt. eigenvalues -- 1.01539 1.05832 1.07419 1.07569 1.10141 Alpha virt. eigenvalues -- 1.11666 1.16543 1.16659 1.21280 1.28324 Alpha virt. eigenvalues -- 1.28523 1.37465 1.38471 1.42740 1.64651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.187279 -0.229889 0.412073 0.405185 -0.052422 -0.081974 2 C -0.229889 6.187279 -0.052422 -0.081974 0.412073 0.405185 3 H 0.412073 -0.052422 0.546319 -0.034632 0.004477 -0.004733 4 H 0.405185 -0.081974 -0.034632 0.533643 -0.004733 0.004804 5 H -0.052422 0.412073 0.004477 -0.004733 0.546319 -0.034632 6 H -0.081974 0.405185 -0.004733 0.004804 -0.034632 0.533643 7 C -0.008281 0.048827 -0.091845 -0.023566 -0.005811 0.009610 8 H -0.056685 0.019736 0.004010 -0.002557 0.002307 -0.000350 9 C 0.019740 -0.011492 0.018745 -0.014824 0.008174 -0.001584 10 H 0.015494 0.004209 0.003343 0.000146 -0.000001 0.000023 11 H 0.013995 0.000763 0.000212 -0.000168 0.000014 -0.000043 12 C 0.048827 -0.008281 -0.005811 0.009610 -0.091845 -0.023566 13 H 0.019736 -0.056685 0.002307 -0.000350 0.004010 -0.002557 14 C -0.011492 0.019740 0.008174 -0.001584 0.018745 -0.014824 15 H 0.004209 0.015494 -0.000001 0.000023 0.003343 0.000146 16 H 0.000763 0.013995 0.000014 -0.000043 0.000212 -0.000168 7 8 9 10 11 12 1 C -0.008281 -0.056685 0.019740 0.015494 0.013995 0.048827 2 C 0.048827 0.019736 -0.011492 0.004209 0.000763 -0.008281 3 H -0.091845 0.004010 0.018745 0.003343 0.000212 -0.005811 4 H -0.023566 -0.002557 -0.014824 0.000146 -0.000168 0.009610 5 H -0.005811 0.002307 0.008174 -0.000001 0.000014 -0.091845 6 H 0.009610 -0.000350 -0.001584 0.000023 -0.000043 -0.023566 7 C 5.384475 0.302899 0.431038 -0.131759 -0.050245 -0.100953 8 H 0.302899 0.546304 0.021287 0.004287 -0.005423 0.000025 9 C 0.431038 0.021287 5.116359 0.443768 0.384447 0.011217 10 H -0.131759 0.004287 0.443768 0.527434 -0.032615 0.002365 11 H -0.050245 -0.005423 0.384447 -0.032615 0.522878 -0.000133 12 C -0.100953 0.000025 0.011217 0.002365 -0.000133 5.384475 13 H 0.000025 -0.000001 0.000759 -0.000002 0.000000 0.302899 14 C 0.011217 0.000759 0.002093 -0.000233 0.000070 0.431038 15 H 0.002365 -0.000002 -0.000233 0.000000 0.000000 -0.131759 16 H -0.000133 0.000000 0.000070 0.000000 0.000000 -0.050245 13 14 15 16 1 C 0.019736 -0.011492 0.004209 0.000763 2 C -0.056685 0.019740 0.015494 0.013995 3 H 0.002307 0.008174 -0.000001 0.000014 4 H -0.000350 -0.001584 0.000023 -0.000043 5 H 0.004010 0.018745 0.003343 0.000212 6 H -0.002557 -0.014824 0.000146 -0.000168 7 C 0.000025 0.011217 0.002365 -0.000133 8 H -0.000001 0.000759 -0.000002 0.000000 9 C 0.000759 0.002093 -0.000233 0.000070 10 H -0.000002 -0.000233 0.000000 0.000000 11 H 0.000000 0.000070 0.000000 0.000000 12 C 0.302899 0.431038 -0.131759 -0.050245 13 H 0.546304 0.021287 0.004287 -0.005423 14 C 0.021287 5.116359 0.443768 0.384447 15 H 0.004287 0.443768 0.527434 -0.032615 16 H -0.005423 0.384447 -0.032615 0.522878 Mulliken atomic charges: 1 1 C -0.686559 2 C -0.686559 3 H 0.189770 4 H 0.211022 5 H 0.189770 6 H 0.211022 7 C 0.222136 8 H 0.163405 9 C -0.429563 10 H 0.163540 11 H 0.166249 12 C 0.222136 13 H 0.163405 14 C -0.429563 15 H 0.163540 16 H 0.166249 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.285767 2 C -0.285767 7 C 0.385542 9 C -0.099775 12 C 0.385542 14 C -0.099775 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 937.2166 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= -40.1051 YY= -36.8367 ZZ= -42.6803 XY= -0.0236 XZ= -1.2995 YZ= 0.0684 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2311 YY= 3.0373 ZZ= -2.8062 XY= -0.0236 XZ= -1.2995 YZ= 0.0684 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= -1097.8715 YYYY= -108.2640 ZZZZ= -98.0309 XXXY= 7.1156 XXXZ= -34.8439 YYYX= 0.7163 YYYZ= 1.3277 ZZZX= 0.4946 ZZZY= 2.4023 XXYY= -197.1263 XXZZ= -235.4933 YYZZ= -37.3384 XXYZ= -2.3140 YYXZ= -0.6626 ZZXY= 0.6412 N-N= 2.107662959547D+02 E-N=-9.638375299377D+02 KE= 2.330838820219D+02 Symmetry AG KE= 1.181087654625D+02 Symmetry AU KE= 1.149751165594D+02 1|1|UNPC-CHWS-138|FOpt|RB3LYP|6-31+G|C6H10|LKB110|30-Jan-2013|0||# opt =tight freq b3lyp/6-31+g geom=connectivity int=grid=ultrafine||react_a nti_opt_freq_6321G||0,1|C,0.5643987857,-0.1821744834,0.5027587|C,-0.56 43987857,0.1821744834,-0.5027587|H,0.6715082818,-1.2746707391,0.553326 5801|H,0.2530419388,0.1533855068,1.503553479|H,-0.6715082818,1.2746707 391,-0.5533265801|H,-0.2530419388,-0.1533855068,-1.503553479|C,1.88752 33276,0.4455182743,0.143521809|H,1.8978330898,1.5370097795,0.106663316 9|C,3.0146248103,-0.2273474412,-0.1328637716|H,3.0522509157,-1.3147580 051,-0.1086691583|H,3.9390352016,0.2824788849,-0.3892203885|C,-1.88752 33276,-0.4455182743,-0.143521809|H,-1.8978330898,-1.5370097795,-0.1066 633169|C,-3.0146248103,0.2273474412,0.1328637716|H,-3.0522509157,1.314 7580051,0.1086691583|H,-3.9390352016,-0.2824788849,0.3892203885||Versi on=EM64W-G09RevC.01|State=1-AG|HF=-234.5711127|RMSD=5.793e-009|RMSF=1. 177e-006|Dipole=0.,0.,0.|Quadrupole=-0.1718075,2.2581611,-2.0863536,-0 .0175249,-0.9661263,0.0508846|PG=CI [X(C6H10)]||@ GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 0 hours 8 minutes 9.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 30 15:47:36 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G Freq ------------------------------------------------------------------ 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=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; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\REACT_ANTI_OPT_631.chk ------------------------- react_anti_opt_freq_6321G ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5643987857,-0.1821744834,0.5027587 C,0,-0.5643987857,0.1821744834,-0.5027587 H,0,0.6715082818,-1.2746707391,0.5533265801 H,0,0.2530419388,0.1533855068,1.503553479 H,0,-0.6715082818,1.2746707391,-0.5533265801 H,0,-0.2530419388,-0.1533855068,-1.503553479 C,0,1.8875233276,0.4455182743,0.143521809 H,0,1.8978330898,1.5370097795,0.1066633169 C,0,3.0146248103,-0.2273474412,-0.1328637716 H,0,3.0522509157,-1.3147580051,-0.1086691583 H,0,3.9390352016,0.2824788849,-0.3892203885 C,0,-1.8875233276,-0.4455182743,-0.143521809 H,0,-1.8978330898,-1.5370097795,-0.1066633169 C,0,-3.0146248103,0.2273474412,0.1328637716 H,0,-3.0522509157,1.3147580051,0.1086691583 H,0,-3.9390352016,-0.2824788849,0.3892203885 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.555 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1005 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.5079 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0989 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1005 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.5079 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0922 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3415 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0883 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0864 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0922 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3415 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0883 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0864 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4787 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.1331 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 112.6674 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 106.79 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 109.8333 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 109.7538 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 109.4787 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 108.1331 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 112.6674 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 106.79 calculate D2E/DX2 analytically ! ! A11 A(5,2,12) 109.8333 calculate D2E/DX2 analytically ! ! A12 A(6,2,12) 109.7538 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 115.6163 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 125.2781 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 119.1044 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 121.7112 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 121.8824 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 116.406 calculate D2E/DX2 analytically ! ! A19 A(2,12,13) 115.6163 calculate D2E/DX2 analytically ! ! A20 A(2,12,14) 125.2781 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 119.1044 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 121.7112 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 121.8824 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.406 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -64.008 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,12) 57.4709 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) 64.008 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,12) -58.5211 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,5) -57.4709 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,6) 58.5211 calculate D2E/DX2 analytically ! ! D9 D(7,1,2,12) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 60.022 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) -119.5615 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,8) -177.6483 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,9) 2.7682 calculate D2E/DX2 analytically ! ! D14 D(4,1,7,8) -60.5316 calculate D2E/DX2 analytically ! ! D15 D(4,1,7,9) 119.8848 calculate D2E/DX2 analytically ! ! D16 D(1,2,12,13) -60.022 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,14) 119.5615 calculate D2E/DX2 analytically ! ! D18 D(5,2,12,13) 177.6483 calculate D2E/DX2 analytically ! ! D19 D(5,2,12,14) -2.7682 calculate D2E/DX2 analytically ! ! D20 D(6,2,12,13) 60.5316 calculate D2E/DX2 analytically ! ! D21 D(6,2,12,14) -119.8848 calculate D2E/DX2 analytically ! ! D22 D(1,7,9,10) -0.4366 calculate D2E/DX2 analytically ! ! D23 D(1,7,9,11) 179.7822 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) 179.9932 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) 0.212 calculate D2E/DX2 analytically ! ! D26 D(2,12,14,15) 0.4366 calculate D2E/DX2 analytically ! ! D27 D(2,12,14,16) -179.7822 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) -179.9932 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) -0.212 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 0.564399 -0.182174 0.502759 2 6 0 -0.564399 0.182174 -0.502759 3 1 0 0.671508 -1.274671 0.553327 4 1 0 0.253042 0.153386 1.503553 5 1 0 -0.671508 1.274671 -0.553327 6 1 0 -0.253042 -0.153386 -1.503553 7 6 0 1.887523 0.445518 0.143522 8 1 0 1.897833 1.537010 0.106663 9 6 0 3.014625 -0.227347 -0.132864 10 1 0 3.052251 -1.314758 -0.108669 11 1 0 3.939035 0.282479 -0.389220 12 6 0 -1.887523 -0.445518 -0.143522 13 1 0 -1.897833 -1.537010 -0.106663 14 6 0 -3.014625 0.227347 0.132864 15 1 0 -3.052251 1.314758 0.108669 16 1 0 -3.939035 -0.282479 0.389220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554992 0.000000 3 H 1.098898 2.182929 0.000000 4 H 1.100515 2.166639 1.765613 0.000000 5 H 2.182929 1.098898 3.086668 2.518497 0.000000 6 H 2.166639 1.100515 2.518497 3.064787 1.765613 7 C 1.507882 2.549304 2.146085 2.146289 2.778801 8 H 2.211455 2.875684 3.099827 2.563407 2.665694 9 C 2.531731 3.621317 2.656678 3.232516 4.002552 10 H 2.801071 3.933989 2.471392 3.548278 4.557329 11 H 3.521321 4.505982 3.740300 4.145576 4.718950 12 C 2.549304 1.507882 2.778801 2.766507 2.146085 13 H 2.875684 2.211455 2.665694 3.174350 3.099827 14 C 3.621317 2.531731 4.002552 3.544278 2.656678 15 H 3.933989 2.801071 4.557329 3.770868 2.471392 16 H 4.505982 3.521321 4.718950 4.359498 3.740300 6 7 8 9 10 6 H 0.000000 7 C 2.766507 0.000000 8 H 3.174350 1.092162 0.000000 9 C 3.544278 1.341453 2.101798 0.000000 10 H 3.770868 2.125738 3.084093 1.088330 0.000000 11 H 4.359498 2.125817 2.446682 1.086359 1.848313 12 C 2.146289 3.889385 4.280413 4.907012 5.015791 13 H 2.563407 4.280413 4.888986 5.084107 4.955071 14 C 3.232516 4.907012 5.084107 6.052207 6.264456 15 H 3.548278 5.015791 4.955071 6.264456 6.650303 16 H 4.145576 5.877000 6.120409 6.973450 7.084601 11 12 13 14 15 11 H 0.000000 12 C 5.877000 0.000000 13 H 6.120409 1.092162 0.000000 14 C 6.973450 1.341453 2.101798 0.000000 15 H 7.084601 2.125738 3.084093 1.088330 0.000000 16 H 7.936570 2.125817 2.446682 1.086359 1.848313 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 0.564399 -0.182174 0.502759 2 6 0 -0.564399 0.182174 -0.502759 3 1 0 0.671508 -1.274671 0.553327 4 1 0 0.253042 0.153386 1.503553 5 1 0 -0.671508 1.274671 -0.553327 6 1 0 -0.253042 -0.153386 -1.503553 7 6 0 1.887523 0.445518 0.143522 8 1 0 1.897833 1.537010 0.106663 9 6 0 3.014625 -0.227347 -0.132864 10 1 0 3.052251 -1.314758 -0.108669 11 1 0 3.939035 0.282479 -0.389220 12 6 0 -1.887523 -0.445518 -0.143522 13 1 0 -1.897833 -1.537010 -0.106663 14 6 0 -3.014625 0.227347 0.132864 15 1 0 -3.052251 1.314758 0.108669 16 1 0 -3.939035 -0.282479 0.389220 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2866747 1.3226939 1.3018745 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of AG symmetry. There are 49 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7662959547 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\REACT_ANTI_OPT_631.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 (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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. Keep R1 ints in memory in canonical form, NReq=13113358. SCF Done: E(RB3LYP) = -234.571112730 A.U. after 1 cycles Convg = 0.1047D-08 -V/T = 2.0064 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 98 NOA= 23 NOB= 23 NVA= 75 NVB= 75 **** Warning!!: The largest alpha MO coefficient is 0.47200662D+02 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12574794. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 6.39D-15 3.70D-09 XBig12= 8.63D+01 5.88D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 6.39D-15 3.70D-09 XBig12= 1.52D+01 7.08D-01. 27 vectors produced by pass 2 Test12= 6.39D-15 3.70D-09 XBig12= 1.18D+00 1.69D-01. 27 vectors produced by pass 3 Test12= 6.39D-15 3.70D-09 XBig12= 8.32D-03 9.79D-03. 27 vectors produced by pass 4 Test12= 6.39D-15 3.70D-09 XBig12= 3.60D-05 7.36D-04. 18 vectors produced by pass 5 Test12= 6.39D-15 3.70D-09 XBig12= 5.59D-08 2.75D-05. 4 vectors produced by pass 6 Test12= 6.39D-15 3.70D-09 XBig12= 7.15D-11 1.04D-06. 1 vectors produced by pass 7 Test12= 6.39D-15 3.70D-09 XBig12= 9.82D-14 4.55D-08. Inverted reduced A of dimension 158 with in-core refinement. Isotropic polarizability for W= 0.000000 74.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.19679 -10.19678 -10.19147 -10.19136 -10.18306 Alpha occ. eigenvalues -- -10.18305 -0.82012 -0.78130 -0.72176 -0.64200 Alpha occ. eigenvalues -- -0.56631 -0.55791 -0.48503 -0.46971 -0.45108 Alpha occ. eigenvalues -- -0.41239 -0.41163 -0.38964 -0.35976 -0.34636 Alpha occ. eigenvalues -- -0.33877 -0.27028 -0.25750 Alpha virt. eigenvalues -- -0.00337 0.00052 0.01246 0.01996 0.02504 Alpha virt. eigenvalues -- 0.03836 0.03980 0.05046 0.06670 0.06943 Alpha virt. eigenvalues -- 0.07672 0.08225 0.08275 0.10324 0.10587 Alpha virt. eigenvalues -- 0.11079 0.11858 0.12376 0.15086 0.15411 Alpha virt. eigenvalues -- 0.16055 0.16783 0.18522 0.18858 0.20414 Alpha virt. eigenvalues -- 0.20450 0.22147 0.22679 0.24075 0.24687 Alpha virt. eigenvalues -- 0.25279 0.26916 0.27243 0.27368 0.28244 Alpha virt. eigenvalues -- 0.33728 0.35720 0.37218 0.37904 0.41242 Alpha virt. eigenvalues -- 0.42953 0.61750 0.62992 0.66848 0.67658 Alpha virt. eigenvalues -- 0.68499 0.69268 0.69393 0.71855 0.74612 Alpha virt. eigenvalues -- 0.75673 0.77029 0.81388 0.82587 0.86467 Alpha virt. eigenvalues -- 0.86508 0.93062 0.95992 0.98755 1.00449 Alpha virt. eigenvalues -- 1.01539 1.05832 1.07419 1.07569 1.10141 Alpha virt. eigenvalues -- 1.11666 1.16543 1.16659 1.21280 1.28324 Alpha virt. eigenvalues -- 1.28523 1.37465 1.38471 1.42740 1.64651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.187279 -0.229889 0.412073 0.405185 -0.052422 -0.081974 2 C -0.229889 6.187279 -0.052422 -0.081974 0.412073 0.405185 3 H 0.412073 -0.052422 0.546319 -0.034632 0.004477 -0.004733 4 H 0.405185 -0.081974 -0.034632 0.533643 -0.004733 0.004804 5 H -0.052422 0.412073 0.004477 -0.004733 0.546319 -0.034632 6 H -0.081974 0.405185 -0.004733 0.004804 -0.034632 0.533643 7 C -0.008281 0.048827 -0.091845 -0.023566 -0.005811 0.009610 8 H -0.056685 0.019736 0.004010 -0.002557 0.002307 -0.000350 9 C 0.019740 -0.011492 0.018745 -0.014824 0.008174 -0.001584 10 H 0.015494 0.004209 0.003343 0.000146 -0.000001 0.000023 11 H 0.013995 0.000763 0.000212 -0.000168 0.000014 -0.000043 12 C 0.048827 -0.008281 -0.005811 0.009610 -0.091845 -0.023566 13 H 0.019736 -0.056685 0.002307 -0.000350 0.004010 -0.002557 14 C -0.011492 0.019740 0.008174 -0.001584 0.018745 -0.014824 15 H 0.004209 0.015494 -0.000001 0.000023 0.003343 0.000146 16 H 0.000763 0.013995 0.000014 -0.000043 0.000212 -0.000168 7 8 9 10 11 12 1 C -0.008281 -0.056685 0.019740 0.015494 0.013995 0.048827 2 C 0.048827 0.019736 -0.011492 0.004209 0.000763 -0.008281 3 H -0.091845 0.004010 0.018745 0.003343 0.000212 -0.005811 4 H -0.023566 -0.002557 -0.014824 0.000146 -0.000168 0.009610 5 H -0.005811 0.002307 0.008174 -0.000001 0.000014 -0.091845 6 H 0.009610 -0.000350 -0.001584 0.000023 -0.000043 -0.023566 7 C 5.384475 0.302899 0.431038 -0.131759 -0.050245 -0.100953 8 H 0.302899 0.546304 0.021287 0.004287 -0.005423 0.000025 9 C 0.431038 0.021287 5.116359 0.443768 0.384447 0.011217 10 H -0.131759 0.004287 0.443768 0.527434 -0.032615 0.002365 11 H -0.050245 -0.005423 0.384447 -0.032615 0.522878 -0.000133 12 C -0.100953 0.000025 0.011217 0.002365 -0.000133 5.384475 13 H 0.000025 -0.000001 0.000759 -0.000002 0.000000 0.302899 14 C 0.011217 0.000759 0.002093 -0.000233 0.000070 0.431038 15 H 0.002365 -0.000002 -0.000233 0.000000 0.000000 -0.131759 16 H -0.000133 0.000000 0.000070 0.000000 0.000000 -0.050245 13 14 15 16 1 C 0.019736 -0.011492 0.004209 0.000763 2 C -0.056685 0.019740 0.015494 0.013995 3 H 0.002307 0.008174 -0.000001 0.000014 4 H -0.000350 -0.001584 0.000023 -0.000043 5 H 0.004010 0.018745 0.003343 0.000212 6 H -0.002557 -0.014824 0.000146 -0.000168 7 C 0.000025 0.011217 0.002365 -0.000133 8 H -0.000001 0.000759 -0.000002 0.000000 9 C 0.000759 0.002093 -0.000233 0.000070 10 H -0.000002 -0.000233 0.000000 0.000000 11 H 0.000000 0.000070 0.000000 0.000000 12 C 0.302899 0.431038 -0.131759 -0.050245 13 H 0.546304 0.021287 0.004287 -0.005423 14 C 0.021287 5.116359 0.443768 0.384447 15 H 0.004287 0.443768 0.527434 -0.032615 16 H -0.005423 0.384447 -0.032615 0.522878 Mulliken atomic charges: 1 1 C -0.686559 2 C -0.686559 3 H 0.189770 4 H 0.211022 5 H 0.189770 6 H 0.211022 7 C 0.222136 8 H 0.163405 9 C -0.429563 10 H 0.163540 11 H 0.166249 12 C 0.222136 13 H 0.163405 14 C -0.429563 15 H 0.163540 16 H 0.166249 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.285767 2 C -0.285767 7 C 0.385542 9 C -0.099775 12 C 0.385542 14 C -0.099775 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.077688 2 C 0.077688 3 H -0.031111 4 H -0.022683 5 H -0.031111 6 H -0.022683 7 C 0.059518 8 H 0.005757 9 C -0.153343 10 H 0.035178 11 H 0.028997 12 C 0.059518 13 H 0.005757 14 C -0.153343 15 H 0.035178 16 H 0.028997 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.023895 2 C 0.023894 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.065274 8 H 0.000000 9 C -0.089169 10 H 0.000000 11 H 0.000000 12 C 0.065274 13 H 0.000000 14 C -0.089169 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 937.2166 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= -40.1051 YY= -36.8367 ZZ= -42.6803 XY= -0.0236 XZ= -1.2995 YZ= 0.0684 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2311 YY= 3.0373 ZZ= -2.8062 XY= -0.0236 XZ= -1.2995 YZ= 0.0684 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= -1097.8715 YYYY= -108.2640 ZZZZ= -98.0309 XXXY= 7.1156 XXXZ= -34.8439 YYYX= 0.7163 YYYZ= 1.3277 ZZZX= 0.4946 ZZZY= 2.4023 XXYY= -197.1263 XXZZ= -235.4933 YYZZ= -37.3384 XXYZ= -2.3140 YYXZ= -0.6626 ZZXY= 0.6412 N-N= 2.107662959547D+02 E-N=-9.638375301843D+02 KE= 2.330838820992D+02 Symmetry AG KE= 1.181087654967D+02 Symmetry AU KE= 1.149751166025D+02 Exact polarizability: 102.384 -9.808 65.333 -6.889 1.391 54.717 Approx polarizability: 125.205 -22.006 94.131 -13.400 4.699 71.336 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 --- -7.2270 -2.6795 -0.0010 -0.0008 -0.0007 1.8403 Low frequencies --- 71.6151 78.8116 116.4168 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 -- 71.6151 78.8116 116.4167 Red. masses -- 2.6834 2.6513 2.4372 Frc consts -- 0.0081 0.0097 0.0195 IR Inten -- 0.0198 0.1692 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.12 -0.01 0.18 0.05 0.06 -0.09 -0.10 2 6 0.03 -0.01 0.12 -0.01 0.18 0.05 -0.06 0.09 0.10 3 1 0.04 -0.01 0.11 -0.11 0.18 0.15 0.06 -0.10 -0.29 4 1 0.04 -0.02 0.13 0.05 0.30 0.03 0.18 -0.26 -0.01 5 1 0.04 -0.01 0.11 -0.11 0.18 0.15 -0.06 0.10 0.29 6 1 0.04 -0.02 0.13 0.05 0.30 0.03 -0.18 0.26 0.01 7 6 0.02 0.00 0.10 0.05 0.00 -0.05 0.03 -0.04 -0.13 8 1 0.07 0.01 0.33 0.18 -0.01 -0.18 -0.06 -0.05 -0.29 9 6 -0.05 0.00 -0.21 -0.04 -0.18 0.00 0.12 0.02 0.10 10 1 -0.11 0.00 -0.45 -0.18 -0.18 0.12 0.22 0.03 0.27 11 1 -0.07 0.01 -0.25 0.02 -0.33 -0.09 0.10 0.07 0.12 12 6 0.02 0.00 0.10 0.05 0.00 -0.05 -0.03 0.04 0.13 13 1 0.07 0.01 0.33 0.18 -0.01 -0.18 0.06 0.05 0.29 14 6 -0.05 0.00 -0.21 -0.04 -0.18 0.00 -0.12 -0.02 -0.10 15 1 -0.11 0.00 -0.45 -0.18 -0.18 0.12 -0.22 -0.03 -0.27 16 1 -0.07 0.01 -0.25 0.02 -0.33 -0.09 -0.10 -0.07 -0.12 4 5 6 AU AG AG Frequencies -- 222.9715 355.2855 401.7293 Red. masses -- 1.7913 2.5752 1.9901 Frc consts -- 0.0525 0.1915 0.1892 IR Inten -- 0.2542 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.14 0.07 0.08 -0.01 0.06 0.03 -0.08 2 6 0.02 -0.04 0.14 -0.07 -0.08 0.01 -0.06 -0.03 0.08 3 1 0.03 -0.03 0.21 0.06 0.09 0.15 0.23 0.04 -0.24 4 1 0.10 0.05 0.13 0.11 0.22 -0.04 0.09 -0.17 0.00 5 1 0.03 -0.03 0.21 -0.06 -0.09 -0.15 -0.23 -0.04 0.24 6 1 0.10 0.05 0.13 -0.11 -0.22 0.04 -0.09 0.17 0.00 7 6 -0.04 -0.02 -0.10 0.17 0.01 0.04 0.03 0.15 -0.02 8 1 -0.17 -0.03 -0.41 0.30 0.02 0.28 0.12 0.15 0.09 9 6 0.01 0.05 -0.03 0.17 -0.01 -0.02 -0.08 -0.05 0.04 10 1 0.17 0.06 0.26 0.12 -0.01 -0.27 -0.38 -0.06 -0.01 11 1 -0.08 0.10 -0.27 0.22 0.01 0.18 0.08 -0.29 0.15 12 6 -0.04 -0.02 -0.10 -0.17 -0.01 -0.04 -0.03 -0.15 0.02 13 1 -0.17 -0.03 -0.41 -0.30 -0.02 -0.28 -0.12 -0.15 -0.09 14 6 0.01 0.05 -0.03 -0.17 0.01 0.02 0.08 0.05 -0.04 15 1 0.17 0.06 0.26 -0.12 0.01 0.27 0.38 0.06 0.01 16 1 -0.08 0.10 -0.27 -0.22 -0.01 -0.18 -0.08 0.29 -0.15 7 8 9 AU AG AU Frequencies -- 471.4653 629.6270 677.3558 Red. masses -- 1.9488 1.5342 1.4622 Frc consts -- 0.2552 0.3583 0.3953 IR Inten -- 2.4688 0.0000 34.2190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 0.00 0.03 -0.01 0.04 0.03 -0.03 0.05 2 6 -0.10 0.06 0.00 -0.03 0.01 -0.04 0.03 -0.03 0.05 3 1 -0.29 0.05 0.18 0.11 -0.01 -0.12 0.06 -0.02 0.20 4 1 -0.06 0.28 -0.06 -0.08 -0.18 0.06 0.17 0.13 0.04 5 1 -0.29 0.05 0.18 -0.11 0.01 0.12 0.06 -0.02 0.20 6 1 -0.06 0.28 -0.06 0.08 0.18 -0.06 0.17 0.13 0.04 7 6 0.00 -0.13 0.01 0.08 0.04 0.10 -0.04 0.01 -0.12 8 1 0.03 -0.12 0.11 0.03 0.03 -0.22 0.01 0.02 0.19 9 6 0.10 0.03 -0.02 0.03 -0.01 -0.03 -0.01 0.01 0.02 10 1 0.33 0.03 -0.18 0.05 -0.01 0.31 -0.14 0.00 -0.28 11 1 0.01 0.26 0.10 -0.05 -0.10 -0.50 0.13 -0.02 0.49 12 6 0.00 -0.13 0.01 -0.08 -0.04 -0.10 -0.04 0.01 -0.12 13 1 0.03 -0.12 0.11 -0.03 -0.03 0.22 0.01 0.02 0.19 14 6 0.10 0.03 -0.02 -0.03 0.01 0.03 -0.01 0.01 0.02 15 1 0.33 0.03 -0.18 -0.05 0.01 -0.31 -0.14 0.00 -0.28 16 1 0.01 0.26 0.10 0.05 0.10 0.50 0.13 -0.02 0.49 10 11 12 AU AU AG Frequencies -- 804.4080 943.8964 954.6567 Red. masses -- 1.2281 2.3414 1.5655 Frc consts -- 0.4682 1.2291 0.8406 IR Inten -- 6.6065 0.7770 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.06 0.16 0.07 -0.05 -0.01 -0.11 0.08 2 6 0.04 -0.05 -0.06 0.16 0.07 -0.05 0.01 0.11 -0.08 3 1 0.05 -0.02 0.46 0.17 0.08 -0.07 -0.18 -0.12 0.18 4 1 -0.16 0.39 -0.26 0.19 0.07 -0.04 0.00 0.07 0.02 5 1 0.05 -0.02 0.46 0.17 0.08 -0.07 0.18 0.12 -0.18 6 1 -0.16 0.39 -0.26 0.19 0.07 -0.04 0.00 -0.07 -0.02 7 6 0.00 0.01 0.04 -0.07 -0.08 0.03 0.02 0.03 -0.03 8 1 -0.08 0.01 0.00 0.03 -0.08 0.00 -0.22 0.03 0.05 9 6 -0.02 0.01 0.00 -0.11 -0.03 0.03 0.05 0.05 -0.03 10 1 -0.10 0.01 0.06 0.29 -0.01 -0.05 -0.35 0.03 0.10 11 1 -0.01 -0.06 -0.11 -0.34 0.38 0.06 0.29 -0.34 0.08 12 6 0.00 0.01 0.04 -0.07 -0.08 0.03 -0.02 -0.03 0.03 13 1 -0.08 0.01 0.00 0.03 -0.08 0.00 0.22 -0.03 -0.05 14 6 -0.02 0.01 0.00 -0.11 -0.03 0.03 -0.05 -0.05 0.03 15 1 -0.10 0.01 0.06 0.29 -0.01 -0.05 0.35 -0.03 -0.10 16 1 -0.01 -0.06 -0.11 -0.34 0.38 0.06 -0.29 0.34 -0.08 13 14 15 AG AU AG Frequencies -- 975.8941 978.1641 1011.8711 Red. masses -- 1.3073 1.3193 1.5905 Frc consts -- 0.7335 0.7438 0.9595 IR Inten -- 0.0000 137.8368 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.13 -0.03 -0.06 2 6 -0.01 0.01 0.02 0.00 0.00 0.00 -0.13 0.03 0.06 3 1 -0.04 -0.01 0.06 0.00 0.00 0.01 -0.01 -0.03 0.19 4 1 0.05 0.06 -0.02 -0.02 0.01 -0.01 0.31 0.27 -0.10 5 1 0.04 0.01 -0.06 0.00 0.00 0.01 0.01 0.03 -0.19 6 1 -0.05 -0.06 0.02 -0.02 0.01 -0.01 -0.31 -0.27 0.10 7 6 -0.01 0.00 -0.02 0.01 0.00 0.03 -0.02 -0.04 0.03 8 1 -0.07 0.00 -0.05 0.02 0.00 0.08 -0.09 -0.03 0.34 9 6 0.03 0.01 0.11 -0.03 0.00 -0.11 -0.04 0.01 0.00 10 1 -0.18 -0.01 -0.47 0.13 0.02 0.52 -0.01 0.02 0.30 11 1 -0.09 -0.05 -0.45 0.11 0.01 0.42 -0.10 0.01 -0.18 12 6 0.01 0.00 0.02 0.01 0.00 0.03 0.02 0.04 -0.03 13 1 0.07 0.00 0.05 0.02 0.00 0.08 0.09 0.03 -0.34 14 6 -0.03 -0.01 -0.11 -0.03 0.00 -0.11 0.04 -0.01 0.00 15 1 0.18 0.01 0.47 0.13 0.02 0.52 0.01 -0.02 -0.30 16 1 0.09 0.05 0.45 0.11 0.01 0.42 0.10 -0.01 0.18 16 17 18 AG AU AG Frequencies -- 1031.6522 1038.4819 1052.3035 Red. masses -- 2.3497 1.1230 1.6203 Frc consts -- 1.4734 0.7135 1.0571 IR Inten -- 0.0000 25.9506 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.04 0.17 -0.01 0.00 0.00 -0.01 0.00 0.11 2 6 -0.17 0.04 -0.17 -0.01 0.00 0.00 0.01 0.00 -0.11 3 1 0.32 -0.03 0.10 0.05 0.01 0.02 0.09 0.00 -0.09 4 1 0.16 -0.10 0.18 -0.10 -0.04 -0.01 -0.08 -0.16 0.13 5 1 -0.32 0.03 -0.10 0.05 0.01 0.02 -0.09 0.00 0.09 6 1 -0.16 0.10 -0.18 -0.10 -0.04 -0.01 0.08 0.16 -0.13 7 6 -0.02 -0.01 0.01 0.02 0.01 0.06 -0.02 0.01 -0.12 8 1 -0.06 -0.03 -0.29 -0.09 -0.01 -0.56 0.23 0.03 0.53 9 6 -0.04 -0.02 0.01 -0.01 -0.01 -0.02 0.01 -0.01 0.03 10 1 0.04 -0.02 -0.27 -0.02 -0.01 -0.27 0.10 -0.01 0.13 11 1 -0.06 0.14 0.26 0.05 0.04 0.29 -0.07 0.02 -0.20 12 6 0.02 0.01 -0.01 0.02 0.01 0.06 0.02 -0.01 0.12 13 1 0.06 0.03 0.29 -0.09 -0.01 -0.56 -0.23 -0.03 -0.53 14 6 0.04 0.02 -0.01 -0.01 -0.01 -0.02 -0.01 0.01 -0.03 15 1 -0.04 0.02 0.27 -0.02 -0.01 -0.27 -0.10 0.01 -0.13 16 1 0.06 -0.14 -0.26 0.05 0.04 0.29 0.07 -0.02 0.20 19 20 21 AU AG AU Frequencies -- 1085.3258 1217.5203 1262.2713 Red. masses -- 1.3319 2.1142 1.4015 Frc consts -- 0.9243 1.8465 1.3156 IR Inten -- 10.4121 0.0000 1.6048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.02 0.02 0.15 0.01 -0.03 -0.07 -0.03 2 6 -0.06 -0.03 0.02 -0.02 -0.15 -0.01 -0.03 -0.07 -0.03 3 1 0.29 0.01 0.12 0.22 0.15 -0.27 -0.40 -0.10 0.03 4 1 -0.29 -0.06 -0.04 0.05 -0.16 0.12 0.47 0.12 0.07 5 1 0.29 0.01 0.12 -0.22 -0.15 0.27 -0.40 -0.10 0.03 6 1 -0.29 -0.06 -0.04 -0.05 0.16 -0.12 0.47 0.12 0.07 7 6 0.02 0.07 -0.04 -0.06 -0.13 0.02 0.05 0.08 0.02 8 1 0.37 0.07 0.03 -0.28 -0.13 0.08 0.07 0.08 -0.07 9 6 -0.01 -0.05 0.01 0.05 0.06 -0.01 -0.04 -0.03 0.01 10 1 0.30 -0.04 -0.04 -0.28 0.04 0.07 0.14 -0.02 -0.02 11 1 -0.14 0.19 0.00 0.19 -0.22 -0.04 -0.13 0.14 0.00 12 6 0.02 0.07 -0.04 0.06 0.13 -0.02 0.05 0.08 0.02 13 1 0.37 0.07 0.03 0.28 0.13 -0.08 0.07 0.08 -0.07 14 6 -0.01 -0.05 0.01 -0.05 -0.06 0.01 -0.04 -0.03 0.01 15 1 0.30 -0.04 -0.04 0.28 -0.04 -0.07 0.14 -0.02 -0.02 16 1 -0.14 0.19 0.00 -0.19 0.22 0.04 -0.13 0.14 0.00 22 23 24 AU AG AG Frequencies -- 1319.8224 1329.8552 1353.5323 Red. masses -- 1.2760 1.1041 1.2586 Frc consts -- 1.3096 1.1504 1.3586 IR Inten -- 0.6501 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 -0.04 0.03 -0.03 -0.04 0.02 -0.03 -0.01 2 6 -0.08 0.01 -0.04 -0.03 0.03 0.04 -0.02 0.03 0.01 3 1 0.46 0.06 0.12 0.38 0.02 0.17 0.09 -0.02 0.08 4 1 0.44 0.04 0.11 -0.47 0.02 -0.21 -0.17 0.01 -0.09 5 1 0.46 0.06 0.12 -0.38 -0.02 -0.17 -0.09 0.02 -0.08 6 1 0.44 0.04 0.11 0.47 -0.02 0.21 0.17 -0.01 0.09 7 6 -0.02 -0.04 0.04 -0.02 0.00 -0.01 -0.01 -0.07 0.00 8 1 0.16 -0.04 -0.06 -0.18 0.00 0.07 0.57 -0.08 -0.14 9 6 0.01 0.03 -0.01 0.02 -0.02 0.00 -0.02 0.07 0.00 10 1 -0.07 0.02 0.04 0.10 -0.03 -0.03 -0.28 0.07 0.07 11 1 0.05 -0.07 -0.05 0.05 -0.06 -0.01 0.01 0.01 0.00 12 6 -0.02 -0.04 0.04 0.02 0.00 0.01 0.01 0.07 0.00 13 1 0.16 -0.04 -0.06 0.18 0.00 -0.07 -0.57 0.08 0.14 14 6 0.01 0.03 -0.01 -0.02 0.02 0.00 0.02 -0.07 0.00 15 1 -0.07 0.02 0.04 -0.10 0.03 0.03 0.28 -0.07 -0.07 16 1 0.05 -0.07 -0.05 -0.05 0.06 0.01 -0.01 -0.01 0.00 25 26 27 AU AG AG Frequencies -- 1355.9214 1383.6048 1486.4851 Red. masses -- 1.2273 1.3193 1.1788 Frc consts -- 1.3294 1.4881 1.5346 IR Inten -- 1.1755 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 -0.11 -0.04 -0.02 0.02 -0.01 0.01 2 6 0.02 -0.02 0.01 0.11 0.04 0.02 -0.02 0.01 -0.01 3 1 -0.20 -0.05 -0.01 0.48 0.03 0.25 -0.07 -0.01 -0.14 4 1 -0.08 -0.02 -0.03 0.39 -0.02 0.14 0.04 0.14 -0.04 5 1 -0.20 -0.05 -0.01 -0.48 -0.03 -0.25 0.07 0.01 0.14 6 1 -0.08 -0.02 -0.03 -0.39 0.02 -0.14 -0.04 -0.14 0.04 7 6 0.01 -0.05 -0.01 -0.01 0.00 0.01 -0.08 0.01 0.02 8 1 0.56 -0.07 -0.15 0.07 0.00 -0.01 0.19 0.01 -0.06 9 6 -0.03 0.07 0.01 0.01 0.00 0.00 -0.01 0.02 0.00 10 1 -0.29 0.07 0.07 0.05 0.00 0.01 0.40 0.02 -0.11 11 1 -0.03 0.06 0.02 0.04 -0.07 -0.03 0.23 -0.42 -0.05 12 6 0.01 -0.05 -0.01 0.01 0.00 -0.01 0.08 -0.01 -0.02 13 1 0.56 -0.07 -0.15 -0.07 0.00 0.01 -0.19 -0.01 0.06 14 6 -0.03 0.07 0.01 -0.01 0.00 0.00 0.01 -0.02 0.00 15 1 -0.29 0.07 0.07 -0.05 0.00 -0.01 -0.40 -0.02 0.11 16 1 -0.03 0.06 0.02 -0.04 0.07 0.03 -0.23 0.42 0.05 28 29 30 AU AG AU Frequencies -- 1490.4471 1520.9035 1532.7664 Red. masses -- 1.1846 1.1022 1.1009 Frc consts -- 1.5504 1.5021 1.5239 IR Inten -- 3.4087 0.0000 12.6040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.03 0.04 -0.04 0.02 0.04 -0.05 2 6 -0.03 0.01 0.00 -0.03 -0.04 0.04 0.02 0.04 -0.05 3 1 0.09 0.02 0.08 -0.20 0.02 0.44 -0.15 0.03 0.47 4 1 -0.02 -0.08 0.03 -0.03 -0.47 0.13 0.00 -0.47 0.14 5 1 0.09 0.02 0.08 0.20 -0.02 -0.44 -0.15 0.03 0.47 6 1 -0.02 -0.08 0.03 0.03 0.47 -0.13 0.00 -0.47 0.14 7 6 0.08 -0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 8 1 -0.20 -0.01 0.06 0.03 0.00 0.01 0.01 0.00 0.02 9 6 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 10 1 -0.41 -0.02 0.11 0.10 0.01 -0.02 0.06 0.00 -0.01 11 1 -0.23 0.43 0.05 0.05 -0.10 -0.01 0.03 -0.06 -0.01 12 6 0.08 -0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 13 1 -0.20 -0.01 0.06 -0.03 0.00 -0.01 0.01 0.00 0.02 14 6 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 15 1 -0.41 -0.02 0.11 -0.10 -0.01 0.02 0.06 0.00 -0.01 16 1 -0.23 0.43 0.05 -0.05 0.10 0.01 0.03 -0.06 -0.01 31 32 33 AG AU AG Frequencies -- 1705.5922 1709.2031 3013.7734 Red. masses -- 4.2914 4.3661 1.0595 Frc consts -- 7.3553 7.5151 5.6701 IR Inten -- 0.0000 33.0202 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.05 0.01 0.01 0.01 0.01 -0.05 2 6 -0.03 0.01 0.01 -0.05 0.01 0.01 -0.01 -0.01 0.05 3 1 -0.10 -0.01 0.02 0.13 0.02 0.00 0.04 -0.34 0.00 4 1 0.11 0.04 0.01 -0.07 -0.04 0.01 -0.18 0.20 0.56 5 1 0.10 0.01 -0.02 0.13 0.02 0.00 -0.04 0.34 0.00 6 1 -0.11 -0.04 -0.01 -0.07 -0.04 0.01 0.18 -0.20 -0.56 7 6 -0.26 0.10 0.07 0.26 -0.10 -0.07 0.00 0.00 0.00 8 1 0.24 0.13 -0.07 -0.26 -0.12 0.07 0.00 -0.01 0.00 9 6 0.22 -0.12 -0.05 -0.22 0.12 0.05 0.00 0.00 0.00 10 1 -0.32 -0.17 0.09 0.31 0.17 -0.09 0.00 0.01 0.00 11 1 0.02 0.33 -0.02 -0.02 -0.32 0.02 0.00 0.00 0.00 12 6 0.26 -0.10 -0.07 0.26 -0.10 -0.07 0.00 0.00 0.00 13 1 -0.24 -0.13 0.07 -0.26 -0.12 0.07 0.00 0.01 0.00 14 6 -0.22 0.12 0.05 -0.22 0.12 0.05 0.00 0.00 0.00 15 1 0.32 0.17 -0.09 0.31 0.17 -0.09 0.00 -0.01 0.00 16 1 -0.02 -0.33 0.02 -0.02 -0.32 0.02 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3023.5263 3052.4260 3075.7071 Red. masses -- 1.0595 1.0964 1.1016 Frc consts -- 5.7067 6.0189 6.1401 IR Inten -- 53.8124 0.0000 34.3405 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 0.01 -0.06 -0.02 0.01 -0.06 -0.03 2 6 0.01 0.02 -0.04 -0.01 0.06 0.02 0.01 -0.06 -0.03 3 1 0.04 -0.40 0.00 -0.06 0.62 -0.03 -0.06 0.57 -0.03 4 1 -0.17 0.19 0.52 -0.10 0.09 0.30 -0.11 0.11 0.36 5 1 0.04 -0.40 0.00 0.06 -0.62 0.03 -0.06 0.57 -0.03 6 1 -0.17 0.19 0.52 0.10 -0.09 -0.30 -0.11 0.11 0.36 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 -0.13 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 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.01 0.00 0.00 0.06 0.00 0.00 -0.13 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 37 38 39 AG AU AU Frequencies -- 3133.8531 3135.0207 3152.7374 Red. masses -- 1.0831 1.0830 1.0675 Frc consts -- 6.2671 6.2714 6.2517 IR Inten -- 0.0000 59.5792 13.6285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.05 0.00 -0.01 0.11 -0.01 0.00 -0.01 0.00 4 1 -0.01 0.01 0.03 -0.02 0.02 0.06 0.01 0.00 -0.01 5 1 0.00 -0.05 0.00 -0.01 0.11 -0.01 0.00 -0.01 0.00 6 1 0.01 -0.01 -0.03 -0.02 0.02 0.06 0.01 0.00 -0.01 7 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 8 1 0.01 0.67 -0.02 0.01 0.66 -0.02 0.00 -0.17 0.01 9 6 0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 -0.01 10 1 0.00 0.09 0.00 0.00 0.09 0.00 -0.01 0.56 -0.01 11 1 -0.15 -0.09 0.04 -0.15 -0.09 0.04 -0.33 -0.20 0.09 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 13 1 -0.01 -0.67 0.02 0.01 0.66 -0.02 0.00 -0.17 0.01 14 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 -0.01 15 1 0.00 -0.09 0.00 0.00 0.09 0.00 -0.01 0.56 -0.01 16 1 0.15 0.09 -0.04 -0.15 -0.09 0.04 -0.33 -0.20 0.09 40 41 42 AG AG AU Frequencies -- 3152.9440 3238.5035 3238.5489 Red. masses -- 1.0676 1.1139 1.1139 Frc consts -- 6.2530 6.8833 6.8836 IR Inten -- 0.0000 0.0000 52.4567 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 6 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 7 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.00 0.17 -0.01 0.00 0.09 0.00 0.00 -0.09 0.00 9 6 -0.03 0.03 0.01 -0.04 -0.06 0.01 0.04 0.06 -0.01 10 1 0.01 -0.56 0.01 -0.02 0.42 -0.01 0.02 -0.42 0.01 11 1 0.33 0.20 -0.09 0.48 0.26 -0.13 -0.48 -0.26 0.13 12 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 -0.17 0.01 0.00 -0.09 0.00 0.00 -0.09 0.00 14 6 0.03 -0.03 -0.01 0.04 0.06 -0.01 0.04 0.06 -0.01 15 1 -0.01 0.56 -0.01 0.02 -0.42 0.01 0.02 -0.42 0.01 16 1 -0.33 -0.20 0.09 -0.48 -0.26 0.13 -0.48 -0.26 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.810911364.443551386.26363 X 0.99999 0.00142 -0.00512 Y -0.00100 0.99667 0.08157 Z 0.00522 -0.08157 0.99665 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78164 0.06348 0.06248 Rotational constants (GHZ): 16.28667 1.32269 1.30187 Zero-point vibrational energy 375549.0 (Joules/Mol) 89.75837 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.04 113.39 167.50 320.81 511.18 (Kelvin) 578.00 678.33 905.89 974.56 1157.36 1358.05 1373.54 1404.09 1407.36 1455.86 1484.32 1494.14 1514.03 1561.54 1751.74 1816.12 1898.93 1913.36 1947.43 1950.87 1990.70 2138.72 2144.42 2188.24 2205.31 2453.96 2459.16 4336.14 4350.17 4391.75 4425.25 4508.91 4510.59 4536.08 4536.38 4659.48 4659.54 Zero-point correction= 0.143039 (Hartree/Particle) Thermal correction to Energy= 0.150344 Thermal correction to Enthalpy= 0.151288 Thermal correction to Gibbs Free Energy= 0.111410 Sum of electronic and zero-point Energies= -234.428074 Sum of electronic and thermal Energies= -234.420768 Sum of electronic and thermal Enthalpies= -234.419824 Sum of electronic and thermal Free Energies= -234.459702 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.342 25.162 83.931 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.841 Vibrational 92.565 19.201 17.960 Vibration 1 0.598 1.968 4.108 Vibration 2 0.600 1.963 3.920 Vibration 3 0.608 1.936 3.159 Vibration 4 0.649 1.806 1.935 Vibration 5 0.731 1.564 1.143 Vibration 6 0.767 1.466 0.956 Vibration 7 0.828 1.313 0.733 Q Log10(Q) Ln(Q) Total Bot 0.568780D-51 -51.245056 -117.996102 Total V=0 0.353355D+15 14.548211 33.498495 Vib (Bot) 0.118743D-63 -63.925392 -147.193654 Vib (Bot) 1 0.287924D+01 0.459278 1.057527 Vib (Bot) 2 0.261359D+01 0.417238 0.960725 Vib (Bot) 3 0.175683D+01 0.244730 0.563513 Vib (Bot) 4 0.886014D+00 -0.052559 -0.121022 Vib (Bot) 5 0.517509D+00 -0.286082 -0.658728 Vib (Bot) 6 0.443111D+00 -0.353488 -0.813936 Vib (Bot) 7 0.357324D+00 -0.446938 -1.029112 Vib (V=0) 0.737693D+02 1.867876 4.300943 Vib (V=0) 1 0.342233D+01 0.534322 1.230323 Vib (V=0) 2 0.316099D+01 0.499823 1.150885 Vib (V=0) 3 0.232660D+01 0.366721 0.844407 Vib (V=0) 4 0.151736D+01 0.181089 0.416972 Vib (V=0) 5 0.121959D+01 0.086215 0.198518 Vib (V=0) 6 0.116809D+01 0.067477 0.155372 Vib (V=0) 7 0.111456D+01 0.047102 0.108457 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.163885D+06 5.214538 12.006918 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002532 0.000001322 -0.000003821 2 6 0.000002532 -0.000001322 0.000003821 3 1 0.000000482 -0.000000517 0.000000061 4 1 0.000000136 -0.000000966 0.000001018 5 1 -0.000000482 0.000000517 -0.000000061 6 1 -0.000000136 0.000000966 -0.000001018 7 6 0.000001945 -0.000000030 0.000000096 8 1 -0.000000205 -0.000000250 0.000000875 9 6 -0.000000886 0.000001304 -0.000000665 10 1 -0.000000120 0.000000302 -0.000000544 11 1 0.000000017 -0.000000079 0.000000001 12 6 -0.000001945 0.000000030 -0.000000096 13 1 0.000000205 0.000000250 -0.000000875 14 6 0.000000886 -0.000001304 0.000000665 15 1 0.000000120 -0.000000302 0.000000544 16 1 -0.000000017 0.000000079 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003821 RMS 0.000001177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002355 RMS 0.000000546 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 --- 0.00206 0.00213 0.00261 0.02006 0.02014 Eigenvalues --- 0.03122 0.03140 0.04054 0.04164 0.04217 Eigenvalues --- 0.04502 0.04624 0.04650 0.07903 0.08250 Eigenvalues --- 0.10517 0.11030 0.11058 0.11771 0.11938 Eigenvalues --- 0.12828 0.13563 0.14335 0.16250 0.17574 Eigenvalues --- 0.17896 0.21214 0.27086 0.30981 0.31880 Eigenvalues --- 0.32737 0.32869 0.33445 0.33782 0.34952 Eigenvalues --- 0.34976 0.35974 0.35979 0.36380 0.36392 Eigenvalues --- 0.62887 0.62948 Angle between quadratic step and forces= 70.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.94D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93851 0.00000 0.00000 -0.00001 -0.00001 2.93849 R2 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 R3 2.07967 0.00000 0.00000 0.00000 0.00000 2.07968 R4 2.84948 0.00000 0.00000 0.00000 0.00000 2.84949 R5 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 R6 2.07967 0.00000 0.00000 0.00000 0.00000 2.07968 R7 2.84948 0.00000 0.00000 0.00000 0.00000 2.84949 R8 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R9 2.53498 0.00000 0.00000 0.00000 0.00000 2.53498 R10 2.05665 0.00000 0.00000 0.00000 0.00000 2.05665 R11 2.05292 0.00000 0.00000 0.00000 0.00000 2.05292 R12 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R13 2.53498 0.00000 0.00000 0.00000 0.00000 2.53498 R14 2.05665 0.00000 0.00000 0.00000 0.00000 2.05665 R15 2.05292 0.00000 0.00000 0.00000 0.00000 2.05292 A1 1.91076 0.00000 0.00000 0.00000 0.00000 1.91077 A2 1.88728 0.00000 0.00000 0.00001 0.00001 1.88728 A3 1.96642 0.00000 0.00000 0.00001 0.00001 1.96643 A4 1.86384 0.00000 0.00000 -0.00001 -0.00001 1.86383 A5 1.91695 0.00000 0.00000 -0.00001 -0.00001 1.91695 A6 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A7 1.91076 0.00000 0.00000 0.00000 0.00000 1.91077 A8 1.88728 0.00000 0.00000 0.00001 0.00001 1.88728 A9 1.96642 0.00000 0.00000 0.00001 0.00001 1.96643 A10 1.86384 0.00000 0.00000 -0.00001 -0.00001 1.86383 A11 1.91695 0.00000 0.00000 -0.00001 -0.00001 1.91695 A12 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A13 2.01788 0.00000 0.00000 0.00000 0.00000 2.01789 A14 2.18651 0.00000 0.00000 -0.00001 -0.00001 2.18651 A15 2.07876 0.00000 0.00000 0.00001 0.00001 2.07877 A16 2.12426 0.00000 0.00000 -0.00001 -0.00001 2.12426 A17 2.12725 0.00000 0.00000 0.00001 0.00001 2.12726 A18 2.03167 0.00000 0.00000 0.00000 0.00000 2.03167 A19 2.01788 0.00000 0.00000 0.00000 0.00000 2.01789 A20 2.18651 0.00000 0.00000 -0.00001 -0.00001 2.18651 A21 2.07876 0.00000 0.00000 0.00001 0.00001 2.07877 A22 2.12426 0.00000 0.00000 -0.00001 -0.00001 2.12426 A23 2.12725 0.00000 0.00000 0.00001 0.00001 2.12726 A24 2.03167 0.00000 0.00000 0.00000 0.00000 2.03167 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11715 0.00000 0.00000 -0.00001 -0.00001 -1.11716 D3 1.00306 0.00000 0.00000 0.00000 0.00000 1.00306 D4 1.11715 0.00000 0.00000 0.00001 0.00001 1.11716 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02139 0.00000 0.00000 0.00001 0.00001 -1.02138 D7 -1.00306 0.00000 0.00000 0.00000 0.00000 -1.00306 D8 1.02139 0.00000 0.00000 -0.00001 -0.00001 1.02138 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04758 0.00000 0.00000 0.00004 0.00004 1.04762 D11 -2.08674 0.00000 0.00000 0.00004 0.00004 -2.08671 D12 -3.10055 0.00000 0.00000 0.00004 0.00004 -3.10051 D13 0.04831 0.00000 0.00000 0.00004 0.00004 0.04836 D14 -1.05648 0.00000 0.00000 0.00003 0.00003 -1.05645 D15 2.09238 0.00000 0.00000 0.00003 0.00003 2.09241 D16 -1.04758 0.00000 0.00000 -0.00004 -0.00004 -1.04762 D17 2.08674 0.00000 0.00000 -0.00004 -0.00004 2.08671 D18 3.10055 0.00000 0.00000 -0.00004 -0.00004 3.10051 D19 -0.04831 0.00000 0.00000 -0.00004 -0.00004 -0.04836 D20 1.05648 0.00000 0.00000 -0.00003 -0.00003 1.05645 D21 -2.09238 0.00000 0.00000 -0.00003 -0.00003 -2.09241 D22 -0.00762 0.00000 0.00000 -0.00001 -0.00001 -0.00762 D23 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D24 3.14147 0.00000 0.00000 -0.00001 -0.00001 3.14147 D25 0.00370 0.00000 0.00000 0.00000 0.00000 0.00370 D26 0.00762 0.00000 0.00000 0.00001 0.00001 0.00762 D27 -3.13779 0.00000 0.00000 0.00000 0.00000 -3.13779 D28 -3.14147 0.00000 0.00000 0.00001 0.00001 -3.14147 D29 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000053 0.000060 YES RMS Displacement 0.000020 0.000040 YES Predicted change in Energy=-9.670423D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.555 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1005 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5079 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0989 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1005 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5079 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0922 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3415 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0883 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0864 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0922 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3415 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0883 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0864 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4787 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.1331 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.6674 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.79 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.8333 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.7538 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.4787 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.1331 -DE/DX = 0.0 ! ! A9 A(1,2,12) 112.6674 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.79 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.8333 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.7538 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.6163 -DE/DX = 0.0 ! ! A14 A(1,7,9) 125.2781 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.1044 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.7112 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8824 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.406 -DE/DX = 0.0 ! ! A19 A(2,12,13) 115.6163 -DE/DX = 0.0 ! ! A20 A(2,12,14) 125.2781 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.1044 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7112 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8824 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.406 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -64.008 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 57.4709 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 64.008 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -58.5211 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -57.4709 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 58.5211 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 60.022 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -119.5615 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -177.6483 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 2.7682 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -60.5316 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 119.8848 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -60.022 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 119.5615 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 177.6483 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -2.7682 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 60.5316 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -119.8848 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) -0.4366 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) 179.7822 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 179.9932 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 0.212 -DE/DX = 0.0 ! ! D26 D(2,12,14,15) 0.4366 -DE/DX = 0.0 ! ! D27 D(2,12,14,16) -179.7822 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9932 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.212 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-138|Freq|RB3LYP|6-31+G|C6H10|LKB110|30-Jan-2013|0||#N Ge om=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G Freq||react_a nti_opt_freq_6321G||0,1|C,0.5643987857,-0.1821744834,0.5027587|C,-0.56 43987857,0.1821744834,-0.5027587|H,0.6715082818,-1.2746707391,0.553326 5801|H,0.2530419388,0.1533855068,1.503553479|H,-0.6715082818,1.2746707 391,-0.5533265801|H,-0.2530419388,-0.1533855068,-1.503553479|C,1.88752 33276,0.4455182743,0.143521809|H,1.8978330898,1.5370097795,0.106663316 9|C,3.0146248103,-0.2273474412,-0.1328637716|H,3.0522509157,-1.3147580 051,-0.1086691583|H,3.9390352016,0.2824788849,-0.3892203885|C,-1.88752 33276,-0.4455182743,-0.143521809|H,-1.8978330898,-1.5370097795,-0.1066 633169|C,-3.0146248103,0.2273474412,0.1328637716|H,-3.0522509157,1.314 7580051,0.1086691583|H,-3.9390352016,-0.2824788849,0.3892203885||Versi on=EM64W-G09RevC.01|State=1-AG|HF=-234.5711127|RMSD=1.047e-009|RMSF=1. 177e-006|ZeroPoint=0.1430391|Thermal=0.1503442|Dipole=0.,0.,0.|DipoleD eriv=-0.0525817,-0.0179541,0.0339584,-0.0671622,0.1246031,0.0274627,0. 0596733,0.0244811,0.1610423,-0.0525818,-0.017954,0.0339585,-0.0671622, 0.1246031,0.0274627,0.0596734,0.0244811,0.1610422,0.0217424,0.0242533, -0.0145094,-0.011333,-0.1626682,0.0459899,-0.0072995,-0.0074516,0.0475 936,-0.0130592,0.0182501,0.0683683,-0.0141558,0.0540923,-0.0649509,0.0 54215,-0.0412211,-0.109081,0.0217424,0.0242533,-0.0145094,-0.011333,-0 .1626682,0.0459899,-0.0072994,-0.0074516,0.0475936,-0.0130591,0.018250 1,0.0683683,-0.0141558,0.0540923,-0.0649509,0.054215,-0.0412211,-0.109 081,0.2525112,-0.0093391,-0.1345821,0.1054712,0.1350977,-0.0047311,-0. 2284615,0.0072195,-0.2090561,0.0245127,0.0146064,0.0291912,-0.0255702, -0.1453486,0.0105635,0.05531,0.0131452,0.1381064,-0.2090548,0.0568728, -0.0766292,0.0776367,0.1002942,-0.0460869,-0.0454616,-0.0308568,-0.351 2698,0.0664702,-0.0332646,0.0309808,0.0156322,-0.1216847,0.0061709,0.0 255267,0.017788,0.1607475,-0.0905408,-0.0534248,0.0632221,-0.080519,0. 0156143,0.025582,0.0864975,0.0168957,0.1619171,0.2525113,-0.0093391,-0 .1345821,0.1054714,0.1350977,-0.0047312,-0.2284617,0.0072196,-0.209056 ,0.0245127,0.0146064,0.0291912,-0.0255702,-0.1453486,0.0105635,0.05531 ,0.0131451,0.1381064,-0.2090547,0.0568728,-0.0766293,0.0776367,0.10029 42,-0.0460869,-0.0454615,-0.0308568,-0.3512698,0.0664702,-0.0332646,0. 0309808,0.0156322,-0.1216847,0.0061709,0.0255267,0.017788,0.1607475,-0 .0905409,-0.0534248,0.0632221,-0.080519,0.0156143,0.025582,0.0864976,0 .0168957,0.1619171|Polar=102.3840718,-9.8081008,65.333017,-6.8886759,1 .3913706,54.716535|PG=CI [X(C6H10)]|NImag=0||0.45191017,-0.00808492,0. 58302144,-0.05248225,0.02529575,0.50339093,-0.10111284,0.01229150,-0.0 3612409,0.45191017,0.01229150,-0.08841582,0.01541763,-0.00808492,0.583 02144,-0.03612409,0.01541763,-0.10959984,-0.05248225,0.02529575,0.5033 9093,-0.05107501,0.02672106,0.00044411,-0.00501389,0.02517570,-0.00214 165,0.06121670,0.02392417,-0.29708904,0.00733421,0.00107046,-0.0082388 2,0.00008128,-0.02654430,0.32767881,0.00103430,0.00629067,-0.05074147, -0.00520362,0.02361270,-0.00223471,0.00172229,-0.01007879,0.05256626,- 0.06358813,0.02205059,0.06793270,0.00244672,-0.00687024,-0.02582663,-0 .00079766,0.00083236,0.00317531,0.07907514,0.02002180,-0.07731359,-0.0 7059726,0.00032143,0.00273732,0.00891915,0.00972213,-0.01136073,-0.030 91334,-0.02382442,0.07901504,0.06526040,-0.07170756,-0.24912422,0.0027 7106,-0.00774694,-0.02419837,-0.00031794,0.00100439,0.00082879,-0.0699 6654,0.07779953,0.27748070,-0.00501389,0.02517570,-0.00214165,-0.05107 501,0.02672106,0.00044411,-0.00318976,0.00061337,-0.00340736,0.0010001 9,-0.00069104,0.00047358,0.06121670,0.00107046,-0.00823882,0.00008128, 0.02392417,-0.29708904,0.00733421,0.00061337,0.00110567,0.00114627,-0. 00021247,0.00062518,0.00040512,-0.02654430,0.32767881,-0.00520362,0.02 361270,-0.00223471,0.00103430,0.00629067,-0.05074147,-0.00340736,0.001 14627,-0.00232407,0.00099095,0.00018982,0.00079752,0.00172229,-0.01007 879,0.05256626,0.00244672,-0.00687024,-0.02582663,-0.06358813,0.022050 59,0.06793270,0.00100019,-0.00021247,0.00099095,-0.00344412,0.00112019 ,-0.00350914,-0.00079766,0.00083236,0.00317531,0.07907514,0.00032143,0 .00273732,0.00891915,0.02002180,-0.07731359,-0.07059726,-0.00069104,0. 00062518,0.00018982,0.00112019,0.00064515,0.00149860,0.00972213,-0.011 36073,-0.03091334,-0.02382442,0.07901504,0.00277106,-0.00774694,-0.024 19837,0.06526040,-0.07170756,-0.24912422,0.00047358,0.00040512,0.00079 752,-0.00350914,0.00149860,-0.00179414,-0.00031794,0.00100439,0.000828 79,-0.06996654,0.07779953,0.27748070,-0.17186765,-0.05182556,0.0308359 0,-0.03407358,-0.00862339,0.00158929,-0.00051634,0.00149120,0.00027072 ,-0.01444340,-0.00507186,0.00356956,0.00146918,-0.00072203,0.00106638, 0.00200913,-0.00034855,0.00200705,0.71051190,-0.04428327,-0.11802622,0 .01344646,0.00684090,0.00559811,-0.00366378,-0.03336659,-0.01743614,0. 00938913,0.01039201,0.00543558,-0.00345844,0.00157533,0.00031060,0.000 11884,-0.00051290,0.00000177,0.00008839,-0.13802557,0.68199402,0.02986 500,0.01536807,-0.08563266,-0.01834404,-0.01133612,0.00704353,0.001770 16,-0.00018351,-0.00025443,0.02885785,0.01428149,-0.00522799,0.0003608 7,-0.00015346,0.00040302,-0.00077734,-0.00021628,0.00089340,-0.1372062 0,0.01916867,0.19500129,-0.00061654,-0.02869278,0.00114957,0.00195380, -0.00076117,0.00058780,-0.00439226,-0.00208866,0.00145512,0.00085169,0 .00061191,0.00028592,-0.00043792,0.00073670,-0.00025071,-0.00006235,-0 .00000234,-0.00013395,-0.05564933,-0.00621498,0.00363579,0.05955459,0. 00228443,-0.01224349,0.00006582,0.00055121,0.00019118,0.00008677,-0.00 212767,0.00031801,0.00083863,-0.00031730,0.00042792,0.00053839,-0.0007 3229,0.00048728,-0.00033973,-0.00004367,-0.00012459,-0.00001689,-0.001 12814,-0.32284562,0.00853708,0.00190946,0.34696628,0.00066963,0.008582 83,0.00273693,0.00045391,-0.00009282,0.00033509,0.00174629,0.00080678, 0.00117048,-0.00077908,-0.00038757,0.00030527,-0.00003564,-0.00004745, 0.00017762,-0.00007917,-0.00012294,-0.00017317,0.00342444,0.00992192,- 0.04397726,-0.00889527,-0.01031118,0.02910125,-0.03024472,0.01541928,0 .00937376,0.00005978,-0.00204279,0.00339206,0.00161136,0.00154324,-0.0 0083466,-0.00217249,-0.00112486,0.00027745,-0.00021156,0.00025162,-0.0 0003806,0.00010210,-0.00018350,-0.00066361,-0.41655231,0.18820119,0.08 845466,0.00100181,-0.00302425,0.00189827,0.76220079,-0.01230842,0.0106 6935,0.00299012,-0.00294551,-0.00122372,0.00068289,-0.00112952,0.00179 501,0.00033085,-0.00314759,-0.00048664,0.00140353,-0.00025047,0.000405 97,-0.00007630,0.00037529,-0.00002305,0.00018270,0.18719898,-0.2285193 8,-0.04371339,0.03179556,-0.01545000,-0.00783467,-0.08926913,0.6908913 7,0.01130099,-0.00416658,0.00531604,-0.00092423,0.00099526,-0.00185333 ,-0.00056882,-0.00044106,-0.00043526,0.00042375,0.00020024,-0.00026440 ,0.00009799,-0.00012036,-0.00000380,0.00045353,0.00005807,0.00071299,0 .08888534,-0.04409058,-0.07537835,0.00071220,0.00139862,0.00706073,-0. 16680330,0.00580419,0.15645085,0.00130123,0.00176328,-0.00265256,-0.00 030134,-0.00011214,0.00009649,-0.00009759,-0.00096790,0.00015495,0.000 45511,-0.00020061,-0.00017036,0.00009823,-0.00014588,0.00005439,-0.000 04156,0.00001452,-0.00003674,0.00158532,0.03026522,0.00050762,-0.00275 952,0.00236449,0.00374364,-0.05712999,0.00308471,0.00504492,0.05408182 ,-0.00166108,0.00116837,0.00011440,0.00004266,0.00025509,-0.00014009,0 .00105755,0.00088042,-0.00027109,0.00001358,0.00021371,0.00008437,-0.0 0020129,0.00003778,-0.00007878,0.00004099,-0.00004510,0.00006551,-0.00 281331,-0.01572416,0.00151049,0.00252358,0.00031423,-0.00026238,0.0084 5851,-0.33433475,0.00694765,-0.01102854,0.35747457,-0.00238768,-0.0009 1573,-0.00783009,-0.00087836,-0.00019046,0.00061988,0.00009154,0.00020 145,0.00021788,0.00135309,-0.00007590,-0.00020278,-0.00010748,0.000156 79,-0.00009741,-0.00010108,-0.00002686,-0.00000264,0.00155491,-0.00701 493,0.00671368,0.00367520,-0.00026608,0.01064523,0.00467617,0.00855547 ,-0.03889205,-0.00752042,-0.00753102,0.02634066,0.00013339,0.00371563, 0.00344927,0.00008861,-0.00012405,0.00037621,0.00041323,0.00015895,-0. 00018374,-0.00140054,-0.00033511,0.00026388,-0.00007691,0.00005916,-0. 00000627,0.00001016,-0.00002968,-0.00011061,-0.01984588,-0.01722059,0. 00666632,0.00053986,0.00031991,-0.00222114,-0.25813608,-0.11263704,0.0 6128130,0.00290857,0.00351111,-0.00011090,0.27545737,0.00160875,-0.001 53630,0.00007972,0.00032589,0.00044613,-0.00011307,0.00024410,0.000484 57,-0.00011394,0.00010809,0.00028697,-0.00018132,-0.00006608,-0.000004 57,-0.00004495,-0.00000450,-0.00003494,0.00004062,0.01928728,0.0097931 3,-0.00518058,-0.00029763,0.00144258,-0.00018869,-0.11882946,-0.124227 73,0.03364467,-0.02500534,-0.01025408,0.00688314,0.12249422,0.12367319 ,0.00283229,-0.00046014,0.01284737,0.00215669,0.00105344,-0.00107507,- 0.00015161,0.00000341,-0.00007570,-0.00210012,-0.00066541,0.00017941,0 .00002366,-0.00011507,0.00000528,-0.00004807,0.00005867,-0.00021036,0. 00608366,0.00412704,0.00252578,-0.00220780,-0.00034708,-0.00725645,0.0 6130140,0.03211423,-0.05335837,0.00079741,-0.00048012,0.00271593,-0.06 921688,-0.03493555,0.04331431,-0.03407358,-0.00862339,0.00158929,-0.17 186765,-0.05182556,0.03083590,0.00146918,-0.00072203,0.00106638,0.0020 0913,-0.00034855,0.00200705,-0.00051634,0.00149120,0.00027072,-0.01444 340,-0.00507186,0.00356956,-0.00228029,0.00118856,-0.00224229,-0.00013 878,-0.00017714,0.00002135,-0.00008162,-0.00053270,0.00006933,-0.00007 940,0.00001663,-0.00017856,-0.00004695,0.00008562,0.00024913,0.7105119 0,0.00684090,0.00559811,-0.00366378,-0.04428327,-0.11802622,0.01344646 ,0.00157533,0.00031060,0.00011884,-0.00051290,0.00000177,0.00008839,-0 .03336659,-0.01743614,0.00938913,0.01039201,0.00543558,-0.00345844,0.0 0118856,-0.00158788,0.00259683,0.00013906,0.00044829,-0.00007364,0.000 87267,0.00068522,-0.00033783,0.00002697,-0.00001786,0.00027971,0.00012 198,-0.00010946,-0.00049780,-0.13802557,0.68199402,-0.01834404,-0.0113 3612,0.00704353,0.02986500,0.01536807,-0.08563266,0.00036087,-0.000153 46,0.00040302,-0.00077734,-0.00021628,0.00089340,0.00177016,-0.0001835 1,-0.00025443,0.02885785,0.01428149,-0.00522799,-0.00224229,0.00259683 ,-0.00298406,0.00001725,-0.00026377,-0.00008748,-0.00131094,-0.0006153 7,0.00072832,-0.00002433,0.00006013,-0.00031740,-0.00023036,0.00013971 ,0.00055061,-0.13720620,0.01916867,0.19500129,0.00195380,-0.00076117,0 .00058780,-0.00061654,-0.02869278,0.00114957,-0.00043792,0.00073670,-0 .00025071,-0.00006235,-0.00000234,-0.00013395,-0.00439226,-0.00208866, 0.00145512,0.00085169,0.00061191,0.00028592,-0.00013878,0.00013906,0.0 0001725,0.00015153,0.00023612,-0.00004547,0.00001844,0.00007747,-0.000 01322,-0.00003957,0.00002395,0.00002217,0.00002454,0.00000374,0.000005 39,-0.05564933,-0.00621498,0.00363579,0.05955459,0.00055121,0.00019118 ,0.00008677,0.00228443,-0.01224349,0.00006582,-0.00073229,0.00048728,- 0.00033973,-0.00004367,-0.00012459,-0.00001689,-0.00212767,0.00031801, 0.00083863,-0.00031730,0.00042792,0.00053839,-0.00017714,0.00044829,-0 .00026377,0.00023612,0.00006630,0.00001282,-0.00008594,-0.00003739,0.0 0002570,-0.00002952,0.00002013,-0.00001145,0.00000030,0.00001890,0.000 05237,-0.00112814,-0.32284562,0.00853708,0.00190946,0.34696628,0.00045 391,-0.00009282,0.00033509,0.00066963,0.00858283,0.00273693,-0.0000356 4,-0.00004745,0.00017762,-0.00007917,-0.00012294,-0.00017317,0.0017462 9,0.00080678,0.00117048,-0.00077908,-0.00038757,0.00030527,0.00002135, -0.00007364,-0.00008748,-0.00004547,0.00001282,-0.00001531,0.00006423, 0.00001023,-0.00004658,0.00000157,-0.00001232,0.00001196,0.00003244,-0 .00000091,0.00001169,0.00342444,0.00992192,-0.04397726,-0.00889527,-0. 01031118,0.02910125,0.00005978,-0.00204279,0.00339206,-0.03024472,0.01 541928,0.00937376,-0.00021156,0.00025162,-0.00003806,0.00010210,-0.000 18350,-0.00066361,0.00161136,0.00154324,-0.00083466,-0.00217249,-0.001 12486,0.00027745,-0.00008162,0.00087267,-0.00131094,0.00001844,-0.0000 8594,0.00006423,-0.00041521,-0.00024379,0.00006801,0.00000796,0.000017 01,-0.00008180,-0.00005827,0.00004024,0.00022637,-0.41655231,0.1882011 9,0.08845466,0.00100181,-0.00302425,0.00189827,0.76220079,-0.00294551, -0.00122372,0.00068289,-0.01230842,0.01066935,0.00299012,-0.00025047,0 .00040597,-0.00007630,0.00037529,-0.00002305,0.00018270,-0.00112952,0. 00179501,0.00033085,-0.00314759,-0.00048664,0.00140353,-0.00053270,0.0 0068522,-0.00061537,0.00007747,-0.00003739,0.00001023,-0.00024379,-0.0 0018173,0.00009232,-0.00002322,0.00000628,-0.00005646,-0.00004462,0.00 003120,0.00012965,0.18719898,-0.22851938,-0.04371339,0.03179556,-0.015 45000,-0.00783467,-0.08926913,0.69089137,-0.00092423,0.00099526,-0.001 85333,0.01130099,-0.00416658,0.00531604,0.00009799,-0.00012036,-0.0000 0380,0.00045353,0.00005807,0.00071299,-0.00056882,-0.00044106,-0.00043 526,0.00042375,0.00020024,-0.00026440,0.00006933,-0.00033783,0.0007283 2,-0.00001322,0.00002570,-0.00004658,0.00006801,0.00009232,0.00007092, 0.00000066,0.00000441,0.00003032,-0.00002845,-0.00001472,-0.00013803,0 .08888534,-0.04409058,-0.07537835,0.00071220,0.00139862,0.00706073,-0. 16680330,0.00580419,0.15645085,-0.00030134,-0.00011214,0.00009649,0.00 130123,0.00176328,-0.00265256,0.00009823,-0.00014588,0.00005439,-0.000 04156,0.00001452,-0.00003674,-0.00009759,-0.00096790,0.00015495,0.0004 5511,-0.00020061,-0.00017036,-0.00007940,0.00002697,-0.00002433,-0.000 03957,-0.00002952,0.00000157,0.00000796,-0.00002322,0.00000066,0.00000 537,-0.00000858,-0.00000535,0.00000534,0.00000252,0.00000811,0.0015853 2,0.03026522,0.00050762,-0.00275952,0.00236449,0.00374364,-0.05712999, 0.00308471,0.00504492,0.05408182,0.00004266,0.00025509,-0.00014009,-0. 00166108,0.00116837,0.00011440,-0.00020129,0.00003778,-0.00007878,0.00 004099,-0.00004510,0.00006551,0.00105755,0.00088042,-0.00027109,0.0000 1358,0.00021371,0.00008437,0.00001663,-0.00001786,0.00006013,0.0000239 5,0.00002013,-0.00001232,0.00001701,0.00000628,0.00000441,-0.00000858, 0.00000515,0.00000139,0.00000723,0.00000022,-0.00001256,-0.00281331,-0 .01572416,0.00151049,0.00252358,0.00031423,-0.00026238,0.00845851,-0.3 3433475,0.00694765,-0.01102854,0.35747457,-0.00087836,-0.00019046,0.00 061988,-0.00238768,-0.00091573,-0.00783009,-0.00010748,0.00015679,-0.0 0009741,-0.00010108,-0.00002686,-0.00000264,0.00009154,0.00020145,0.00 021788,0.00135309,-0.00007590,-0.00020278,-0.00017856,0.00027971,-0.00 031740,0.00002217,-0.00001145,0.00001196,-0.00008180,-0.00005646,0.000 03032,-0.00000535,0.00000139,-0.00002179,-0.00000144,0.00001096,0.0000 6863,0.00155491,-0.00701493,0.00671368,0.00367520,-0.00026608,0.010645 23,0.00467617,0.00855547,-0.03889205,-0.00752042,-0.00753102,0.0263406 6,0.00008861,-0.00012405,0.00037621,0.00013339,0.00371563,0.00344927,- 0.00007691,0.00005916,-0.00000627,0.00001016,-0.00002968,-0.00011061,0 .00041323,0.00015895,-0.00018374,-0.00140054,-0.00033511,0.00026388,-0 .00004695,0.00012198,-0.00023036,0.00002454,0.00000030,0.00003244,-0.0 0005827,-0.00004462,-0.00002845,0.00000534,0.00000723,-0.00000144,-0.0 0001643,0.00000258,0.00004037,-0.01984588,-0.01722059,0.00666632,0.000 53986,0.00031991,-0.00222114,-0.25813608,-0.11263704,0.06128130,0.0029 0857,0.00351111,-0.00011090,0.27545737,0.00032589,0.00044613,-0.000113 07,0.00160875,-0.00153630,0.00007972,-0.00006608,-0.00000457,-0.000044 95,-0.00000450,-0.00003494,0.00004062,0.00024410,0.00048457,-0.0001139 4,0.00010809,0.00028697,-0.00018132,0.00008562,-0.00010946,0.00013971, 0.00000374,0.00001890,-0.00000091,0.00004024,0.00003120,-0.00001472,0. 00000252,0.00000022,0.00001096,0.00000258,-0.00000980,-0.00002509,0.01 928728,0.00979313,-0.00518058,-0.00029763,0.00144258,-0.00018869,-0.11 882946,-0.12422773,0.03364467,-0.02500534,-0.01025408,0.00688314,0.122 49422,0.12367319,0.00215669,0.00105344,-0.00107507,0.00283229,-0.00046 014,0.01284737,0.00002366,-0.00011507,0.00000528,-0.00004807,0.0000586 7,-0.00021036,-0.00015161,0.00000341,-0.00007570,-0.00210012,-0.000665 41,0.00017941,0.00024913,-0.00049780,0.00055061,0.00000539,0.00005237, 0.00001169,0.00022637,0.00012965,-0.00013803,0.00000811,-0.00001256,0. 00006863,0.00004037,-0.00002509,-0.00010503,0.00608366,0.00412704,0.00 252578,-0.00220780,-0.00034708,-0.00725645,0.06130140,0.03211423,-0.05 335837,0.00079741,-0.00048012,0.00271593,-0.06921688,-0.03493555,0.043 31431||0.00000253,-0.00000132,0.00000382,-0.00000253,0.00000132,-0.000 00382,-0.00000048,0.00000052,-0.00000006,-0.00000014,0.00000097,-0.000 00102,0.00000048,-0.00000052,0.00000006,0.00000014,-0.00000097,0.00000 102,-0.00000195,0.00000003,-0.00000010,0.00000021,0.00000025,-0.000000 87,0.00000089,-0.00000130,0.00000066,0.00000012,-0.00000030,0.00000054 ,-0.00000002,0.00000008,0.,0.00000195,-0.00000003,0.00000010,-0.000000 21,-0.00000025,0.00000087,-0.00000089,0.00000130,-0.00000066,-0.000000 12,0.00000030,-0.00000054,0.00000002,-0.00000008,0.|||@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 10 minutes 34.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 30 15:58:11 2013.