Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9608. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Nov-2016 ****************************************** %chk=H:\Third Year TS\Exercise 1\product minimum.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.48629 1.99823 -0.00168 C 0.78869 0.79002 -0.00068 H 0.93617 2.95051 -0.00263 H -0.31092 0.7902 -0.00086 C 1.48607 -0.41796 0. H 1.17724 -0.95348 -0.87335 H 1.1769 -0.9523 0.87395 C 2.88123 -0.41796 0. H 3.19036 -0.95281 -0.87365 H 3.19008 -0.95298 0.87365 C 3.57877 0.78979 0. H 4.19728 0.7891 -0.87312 H 4.19578 0.78982 0.87418 C 2.88111 1.9983 -0.0012 H 3.19008 2.53274 -0.87517 H 3.18951 2.5341 0.87213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,3) 1.0998 estimate D2E/DX2 ! ! R3 R(1,14) 1.3948 estimate D2E/DX2 ! ! R4 R(2,4) 1.0996 estimate D2E/DX2 ! ! R5 R(2,5) 1.3948 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(5,8) 1.3952 estimate D2E/DX2 ! ! R9 R(8,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.3947 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.3954 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.984 estimate D2E/DX2 ! ! A2 A(2,1,14) 120.0047 estimate D2E/DX2 ! ! A3 A(3,1,14) 120.0113 estimate D2E/DX2 ! ! A4 A(1,2,4) 119.992 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,2,5) 120.008 estimate D2E/DX2 ! ! A7 A(2,5,6) 106.7823 estimate D2E/DX2 ! ! A8 A(2,5,7) 106.7635 estimate D2E/DX2 ! ! A9 A(2,5,8) 119.9985 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A11 A(6,5,8) 106.7758 estimate D2E/DX2 ! ! A12 A(7,5,8) 106.7946 estimate D2E/DX2 ! ! A13 A(5,8,9) 106.7926 estimate D2E/DX2 ! ! A14 A(5,8,10) 106.7768 estimate D2E/DX2 ! ! A15 A(5,8,11) 120.0086 estimate D2E/DX2 ! ! A16 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A17 A(9,8,11) 106.7602 estimate D2E/DX2 ! ! A18 A(10,8,11) 106.776 estimate D2E/DX2 ! ! A19 A(8,11,12) 106.7703 estimate D2E/DX2 ! ! A20 A(8,11,13) 106.7635 estimate D2E/DX2 ! ! A21 A(8,11,14) 119.9942 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A23 A(12,11,14) 106.7901 estimate D2E/DX2 ! ! A24 A(13,11,14) 106.7968 estimate D2E/DX2 ! ! A25 A(1,14,11) 119.994 estimate D2E/DX2 ! ! A26 A(1,14,15) 106.7681 estimate D2E/DX2 ! ! A27 A(1,14,16) 106.77 estimate D2E/DX2 ! ! A28 A(11,14,15) 106.7924 estimate D2E/DX2 ! ! A29 A(11,14,16) 106.7905 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0007 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 179.975 estimate D2E/DX2 ! ! D3 D(14,1,2,4) 179.9881 estimate D2E/DX2 ! ! D4 D(14,1,2,5) -0.0376 estimate D2E/DX2 ! ! D5 D(2,1,14,11) 0.0131 estimate D2E/DX2 ! ! D6 D(2,1,14,15) 121.5005 estimate D2E/DX2 ! ! D7 D(2,1,14,16) -121.4733 estimate D2E/DX2 ! ! D8 D(3,1,14,11) -179.9995 estimate D2E/DX2 ! ! D9 D(3,1,14,15) -58.5122 estimate D2E/DX2 ! ! D10 D(3,1,14,16) 58.5141 estimate D2E/DX2 ! ! D11 D(1,2,5,6) -121.4655 estimate D2E/DX2 ! ! D12 D(1,2,5,7) 121.5045 estimate D2E/DX2 ! ! D13 D(1,2,5,8) 0.0149 estimate D2E/DX2 ! ! D14 D(4,2,5,6) 58.5088 estimate D2E/DX2 ! ! D15 D(4,2,5,7) -58.5212 estimate D2E/DX2 ! ! D16 D(4,2,5,8) 179.9892 estimate D2E/DX2 ! ! D17 D(2,5,8,9) -121.4429 estimate D2E/DX2 ! ! D18 D(2,5,8,10) 121.5154 estimate D2E/DX2 ! ! D19 D(2,5,8,11) 0.0323 estimate D2E/DX2 ! ! D20 D(6,5,8,9) 0.0406 estimate D2E/DX2 ! ! D21 D(6,5,8,10) -117.001 estimate D2E/DX2 ! ! D22 D(6,5,8,11) 121.5159 estimate D2E/DX2 ! ! D23 D(7,5,8,9) 117.0828 estimate D2E/DX2 ! ! D24 D(7,5,8,10) 0.0411 estimate D2E/DX2 ! ! D25 D(7,5,8,11) -121.442 estimate D2E/DX2 ! ! D26 D(5,8,11,12) -121.5431 estimate D2E/DX2 ! ! D27 D(5,8,11,13) 121.4328 estimate D2E/DX2 ! ! D28 D(5,8,11,14) -0.0568 estimate D2E/DX2 ! ! D29 D(9,8,11,12) -0.0519 estimate D2E/DX2 ! ! D30 D(9,8,11,13) -117.076 estimate D2E/DX2 ! ! D31 D(9,8,11,14) 121.4344 estimate D2E/DX2 ! ! D32 D(10,8,11,12) 116.9734 estimate D2E/DX2 ! ! D33 D(10,8,11,13) -0.0507 estimate D2E/DX2 ! ! D34 D(10,8,11,14) -121.5403 estimate D2E/DX2 ! ! D35 D(8,11,14,1) 0.0341 estimate D2E/DX2 ! ! D36 D(8,11,14,15) -121.4413 estimate D2E/DX2 ! ! D37 D(8,11,14,16) 121.5104 estimate D2E/DX2 ! ! D38 D(12,11,14,1) 121.5107 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 0.0352 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -117.013 estimate D2E/DX2 ! ! D41 D(13,11,14,1) -121.4391 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 117.0855 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 0.0373 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486287 1.998225 -0.001678 2 6 0 0.788686 0.790019 -0.000682 3 1 0 0.936165 2.950506 -0.002631 4 1 0 -0.310918 0.790202 -0.000862 5 6 0 1.486068 -0.417957 0.000000 6 1 0 1.177236 -0.953479 -0.873349 7 1 0 1.176901 -0.952299 0.873953 8 6 0 2.881228 -0.417957 0.000000 9 1 0 3.190361 -0.952812 -0.873651 10 1 0 3.190078 -0.952976 0.873651 11 6 0 3.578766 0.789794 0.000000 12 1 0 4.197281 0.789095 -0.873120 13 1 0 4.195780 0.789822 0.874182 14 6 0 2.881112 1.998303 -0.001199 15 1 0 3.190076 2.532736 -0.875169 16 1 0 3.189510 2.534104 0.872133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395138 0.000000 3 H 1.099761 2.165516 0.000000 4 H 2.165471 1.099604 2.494420 0.000000 5 C 2.416183 1.394829 3.413055 2.165365 0.000000 6 H 3.093199 1.988041 4.007165 2.452807 1.070000 7 H 3.093225 1.987805 4.007274 2.452594 1.070000 8 C 2.789946 2.416183 3.889707 3.413128 1.395160 9 H 3.517503 3.093150 4.590857 4.007345 1.988454 10 H 3.518336 3.093408 4.591858 4.007544 1.988256 11 C 2.416356 2.790080 3.413506 3.889684 2.416205 12 H 3.093686 3.518475 4.008033 4.591807 3.093540 13 H 3.093335 3.517624 4.007798 4.590863 3.092808 14 C 1.394825 2.416236 2.165528 3.412999 2.790065 15 H 1.987859 3.093293 2.452747 4.007218 3.517975 16 H 1.987883 3.093152 2.452787 4.007032 3.518094 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 1.988243 1.988478 0.000000 9 H 2.013124 2.666110 1.070000 0.000000 10 H 2.665247 2.013177 1.070000 1.747303 0.000000 11 C 3.093394 3.093160 1.394712 1.987663 1.987861 12 H 3.486723 3.899669 1.987790 2.011997 2.664673 13 H 3.899304 3.485487 1.987705 2.665064 2.012159 14 C 3.518076 3.517994 2.416260 3.092877 3.093682 15 H 4.025571 4.388367 3.093201 3.485548 3.899815 16 H 4.388529 4.025618 3.093592 3.899531 3.487080 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 1.395427 1.988651 1.988736 0.000000 15 H 1.988679 2.013641 2.666349 1.070000 0.000000 16 H 1.988656 2.665814 2.013728 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698229 1.265328 0.000201 2 6 0 0.696909 1.266059 -0.000221 3 1 0 -1.248341 2.217615 0.000462 4 1 0 1.246079 2.218709 -0.000282 5 6 0 1.394957 0.058468 -0.000025 6 1 0 2.012790 0.058898 0.873578 7 1 0 2.012653 0.058922 -0.873724 8 6 0 0.697978 -1.150123 0.000280 9 1 0 1.006517 -1.684686 0.874320 10 1 0 1.007519 -1.685378 -0.872982 11 6 0 -0.696734 -1.151027 -0.000293 12 1 0 -1.005478 -1.686752 0.872963 13 1 0 -1.004640 -1.685944 -0.874339 14 6 0 -1.395108 0.057067 0.000027 15 1 0 -2.012781 0.056833 0.873744 16 1 0 -2.012964 0.057151 -0.873559 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1681149 5.0660379 2.7282644 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 151.0512951838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100829604659 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17896 -1.03292 -0.98248 -0.80858 -0.79300 Alpha occ. eigenvalues -- -0.65458 -0.63405 -0.58036 -0.55555 -0.54416 Alpha occ. eigenvalues -- -0.48968 -0.48460 -0.48031 -0.41539 -0.40866 Alpha occ. eigenvalues -- -0.39209 -0.32434 Alpha virt. eigenvalues -- 0.05002 0.16009 0.16131 0.18832 0.19137 Alpha virt. eigenvalues -- 0.19811 0.19897 0.21383 0.22441 0.22898 Alpha virt. eigenvalues -- 0.22921 0.23800 0.24262 0.24588 0.25782 Alpha virt. eigenvalues -- 0.25995 0.26547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158070 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.158062 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865989 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.866003 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.274094 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853199 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853209 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.262409 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866530 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866532 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.262331 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866548 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.866540 0.000000 0.000000 0.000000 14 C 0.000000 4.274060 0.000000 0.000000 15 H 0.000000 0.000000 0.853216 0.000000 16 H 0.000000 0.000000 0.000000 0.853209 Mulliken charges: 1 1 C -0.158070 2 C -0.158062 3 H 0.134011 4 H 0.133997 5 C -0.274094 6 H 0.146801 7 H 0.146791 8 C -0.262409 9 H 0.133470 10 H 0.133468 11 C -0.262331 12 H 0.133452 13 H 0.133460 14 C -0.274060 15 H 0.146784 16 H 0.146791 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024059 2 C -0.024064 5 C 0.019498 8 C 0.004529 11 C 0.004581 14 C 0.019515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.5537 Z= 0.0001 Tot= 0.5537 N-N= 1.510512951838D+02 E-N=-2.587765032352D+02 KE=-2.160497249052D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.132774515 -0.046595056 0.000032239 2 6 -0.025969956 0.138274311 -0.000150418 3 1 0.003092087 -0.004979978 0.000008353 4 1 0.005783600 -0.000176145 0.000006194 5 6 -0.086552892 -0.052761997 0.000041313 6 1 -0.018781748 -0.024298105 -0.024019448 7 1 -0.018751991 -0.024286017 0.024049110 8 6 0.051104503 -0.089857349 -0.000004685 9 1 0.015490050 -0.027273231 -0.022957104 10 1 0.015519547 -0.027261663 0.022952440 11 6 0.103230446 0.000929547 0.000114939 12 1 0.031367425 0.000210157 -0.022911052 13 1 0.031323967 0.000246843 0.022970391 14 6 0.002581905 0.101090062 -0.000093934 15 1 0.011678333 0.028349375 -0.024042564 16 1 0.011659237 0.028389246 0.024004227 ------------------------------------------------------------------- Cartesian Forces: Max 0.138274311 RMS 0.044164069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.162484931 RMS 0.036893221 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02152 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.03849 0.04015 0.04580 0.04869 0.06109 Eigenvalues --- 0.06299 0.06706 0.06784 0.09639 0.10169 Eigenvalues --- 0.10172 0.10962 0.10964 0.11552 0.13010 Eigenvalues --- 0.13401 0.16000 0.16000 0.22035 0.22183 Eigenvalues --- 0.22206 0.33709 0.33726 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.42238 0.42325 0.46412 0.46453 Eigenvalues --- 0.46466 0.46497 RFO step: Lambda=-1.91695139D-01 EMin= 2.15206388D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.05600333 RMS(Int)= 0.00033392 Iteration 2 RMS(Cart)= 0.00035107 RMS(Int)= 0.00019836 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00019836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63643 -0.03644 0.00000 -0.03480 -0.03523 2.60120 R2 2.07825 -0.00586 0.00000 -0.00604 -0.00604 2.07221 R3 2.63584 0.11147 0.00000 0.09022 0.08999 2.72583 R4 2.07795 -0.00578 0.00000 -0.00596 -0.00596 2.07199 R5 2.63584 0.11146 0.00000 0.09023 0.09000 2.72585 R6 2.02201 0.03719 0.00000 0.03592 0.03592 2.05793 R7 2.02201 0.03719 0.00000 0.03592 0.03592 2.05793 R8 2.63647 0.16248 0.00000 0.13722 0.13743 2.77390 R9 2.02201 0.03685 0.00000 0.03560 0.03560 2.05761 R10 2.02201 0.03685 0.00000 0.03560 0.03560 2.05760 R11 2.63562 0.16074 0.00000 0.13787 0.13830 2.77392 R12 2.02201 0.03683 0.00000 0.03557 0.03557 2.05758 R13 2.02201 0.03683 0.00000 0.03558 0.03558 2.05758 R14 2.63697 0.16213 0.00000 0.13700 0.13721 2.77418 R15 2.02201 0.03717 0.00000 0.03591 0.03591 2.05791 R16 2.02201 0.03717 0.00000 0.03590 0.03590 2.05791 A1 2.09411 -0.01559 0.00000 -0.01461 -0.01425 2.07986 A2 2.09448 0.03156 0.00000 0.02983 0.02911 2.12358 A3 2.09459 -0.01598 0.00000 -0.01521 -0.01485 2.07974 A4 2.09426 -0.01559 0.00000 -0.01463 -0.01427 2.07999 A5 2.09440 0.03154 0.00000 0.02982 0.02910 2.12349 A6 2.09453 -0.01595 0.00000 -0.01519 -0.01483 2.07970 A7 1.86370 0.00072 0.00000 0.00036 0.00042 1.86412 A8 1.86338 0.00076 0.00000 0.00043 0.00048 1.86386 A9 2.09437 -0.00882 0.00000 -0.01158 -0.01160 2.08277 A10 1.91063 -0.00793 0.00000 -0.01486 -0.01492 1.89571 A11 1.86359 0.00726 0.00000 0.01201 0.01202 1.87561 A12 1.86392 0.00723 0.00000 0.01196 0.01196 1.87588 A13 1.86388 0.00781 0.00000 0.00774 0.00757 1.87146 A14 1.86361 0.00786 0.00000 0.00780 0.00763 1.87124 A15 2.09455 -0.02280 0.00000 -0.01830 -0.01756 2.07699 A16 1.91063 -0.00946 0.00000 -0.01523 -0.01517 1.89547 A17 1.86332 0.00813 0.00000 0.00831 0.00814 1.87145 A18 1.86359 0.00809 0.00000 0.00825 0.00808 1.87167 A19 1.86349 0.00810 0.00000 0.00828 0.00811 1.87161 A20 1.86337 0.00812 0.00000 0.00831 0.00814 1.87151 A21 2.09429 -0.02273 0.00000 -0.01823 -0.01749 2.07680 A22 1.91063 -0.00945 0.00000 -0.01521 -0.01515 1.89548 A23 1.86384 0.00780 0.00000 0.00772 0.00756 1.87139 A24 1.86396 0.00778 0.00000 0.00770 0.00753 1.87149 A25 2.09429 -0.00874 0.00000 -0.01154 -0.01156 2.08273 A26 1.86345 0.00074 0.00000 0.00043 0.00048 1.86393 A27 1.86349 0.00073 0.00000 0.00042 0.00047 1.86396 A28 1.86388 0.00720 0.00000 0.01193 0.01194 1.87582 A29 1.86385 0.00720 0.00000 0.01193 0.01193 1.87578 A30 1.91063 -0.00792 0.00000 -0.01484 -0.01491 1.89573 D1 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 D2 3.14116 0.00000 0.00000 0.00001 0.00001 3.14116 D3 3.14138 -0.00001 0.00000 -0.00002 -0.00002 3.14137 D4 -0.00066 0.00000 0.00000 0.00001 0.00001 -0.00065 D5 0.00023 -0.00001 0.00000 -0.00001 -0.00001 0.00022 D6 2.12058 0.00421 0.00000 0.00835 0.00835 2.12894 D7 -2.12011 -0.00421 0.00000 -0.00837 -0.00837 -2.12848 D8 -3.14158 -0.00001 0.00000 -0.00001 -0.00001 3.14159 D9 -1.02123 0.00420 0.00000 0.00835 0.00835 -1.01287 D10 1.02126 -0.00421 0.00000 -0.00837 -0.00837 1.01290 D11 -2.11997 -0.00423 0.00000 -0.00841 -0.00841 -2.12839 D12 2.12065 0.00420 0.00000 0.00835 0.00835 2.12901 D13 0.00026 -0.00001 0.00000 -0.00002 -0.00002 0.00024 D14 1.02117 -0.00422 0.00000 -0.00839 -0.00839 1.01278 D15 -1.02139 0.00421 0.00000 0.00838 0.00838 -1.01301 D16 3.14140 0.00000 0.00000 0.00001 0.00001 3.14141 D17 -2.11958 -0.00160 0.00000 -0.00496 -0.00500 -2.12457 D18 2.12084 0.00161 0.00000 0.00497 0.00501 2.12585 D19 0.00056 0.00001 0.00000 0.00002 0.00002 0.00058 D20 0.00071 -0.00060 0.00000 -0.00230 -0.00237 -0.00166 D21 -2.04205 0.00261 0.00000 0.00763 0.00763 -2.03442 D22 2.12085 0.00101 0.00000 0.00267 0.00264 2.12349 D23 2.04348 -0.00262 0.00000 -0.00765 -0.00766 2.03582 D24 0.00072 0.00059 0.00000 0.00228 0.00235 0.00307 D25 -2.11956 -0.00101 0.00000 -0.00268 -0.00264 -2.12221 D26 -2.12133 -0.00146 0.00000 -0.00470 -0.00473 -2.12606 D27 2.11940 0.00147 0.00000 0.00470 0.00474 2.12414 D28 -0.00099 0.00001 0.00000 0.00001 0.00001 -0.00098 D29 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D30 -2.04336 0.00293 0.00000 0.00940 0.00947 -2.03389 D31 2.11943 0.00147 0.00000 0.00471 0.00474 2.12417 D32 2.04157 -0.00294 0.00000 -0.00943 -0.00950 2.03207 D33 -0.00089 -0.00001 0.00000 -0.00003 -0.00003 -0.00091 D34 -2.12128 -0.00147 0.00000 -0.00472 -0.00476 -2.12604 D35 0.00060 0.00001 0.00000 0.00001 0.00001 0.00061 D36 -2.11955 -0.00102 0.00000 -0.00269 -0.00266 -2.12221 D37 2.12076 0.00102 0.00000 0.00269 0.00266 2.12342 D38 2.12076 0.00162 0.00000 0.00499 0.00503 2.12579 D39 0.00062 0.00059 0.00000 0.00229 0.00236 0.00298 D40 -2.04226 0.00264 0.00000 0.00767 0.00768 -2.03459 D41 -2.11951 -0.00161 0.00000 -0.00498 -0.00502 -2.12453 D42 2.04353 -0.00264 0.00000 -0.00768 -0.00768 2.03584 D43 0.00065 -0.00060 0.00000 -0.00230 -0.00237 -0.00172 Item Value Threshold Converged? Maximum Force 0.162485 0.000450 NO RMS Force 0.036893 0.000300 NO Maximum Displacement 0.158043 0.001800 NO RMS Displacement 0.055997 0.001200 NO Predicted change in Energy=-8.470059D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446861 2.010218 -0.001692 2 6 0 0.758559 0.818170 -0.000724 3 1 0 0.884878 2.951829 -0.002634 4 1 0 -0.337778 0.834017 -0.000910 5 6 0 1.443079 -0.451519 0.000007 6 1 0 1.106757 -0.991064 -0.884142 7 1 0 1.106477 -0.989884 0.884770 8 6 0 2.910737 -0.477235 0.000023 9 1 0 3.223568 -1.030247 -0.884219 10 1 0 3.223319 -1.030391 0.884261 11 6 0 3.644826 0.793920 0.000037 12 1 0 4.280914 0.799137 -0.883651 13 1 0 4.279390 0.799884 0.884818 14 6 0 2.888696 2.052250 -0.001228 15 1 0 3.187459 2.612430 -0.886022 16 1 0 3.186876 2.613813 0.882885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376495 0.000000 3 H 1.096567 2.137396 0.000000 4 H 2.137379 1.096452 2.445408 0.000000 5 C 2.461741 1.442456 3.448822 2.196373 0.000000 6 H 3.146758 2.043281 4.046319 2.489518 1.089009 7 H 3.146790 2.043088 4.046442 2.489360 1.089010 8 C 2.886235 2.511960 3.982787 3.503174 1.467883 9 H 3.630422 3.205227 4.701446 4.115690 2.070488 10 H 3.631256 3.205530 4.702443 4.115940 2.070327 11 C 2.512057 2.886369 3.503411 3.982806 2.529587 12 H 3.205686 3.631378 4.116228 4.702421 3.224640 13 H 3.205312 3.630533 4.115963 4.701480 3.223905 14 C 1.442447 2.461795 2.196482 3.448801 2.891137 15 H 2.043130 3.146852 2.489467 4.046415 3.635340 16 H 2.043148 3.146716 2.489496 4.046227 3.635459 6 7 8 9 10 6 H 0.000000 7 H 1.768913 0.000000 8 C 2.073671 2.073871 0.000000 9 H 2.117174 2.759171 1.088838 0.000000 10 H 2.758375 2.117230 1.088838 1.768480 0.000000 11 C 3.226413 3.226132 1.467897 2.070496 2.070660 12 H 3.644186 4.050304 2.070602 2.112966 2.755212 13 H 4.049977 3.642890 2.070533 2.755654 2.113100 14 C 3.635465 3.635365 2.529581 3.223910 3.224708 15 H 4.161069 4.521378 3.226094 3.642856 4.050350 16 H 4.521551 4.161093 3.226496 4.050083 3.644387 11 12 13 14 15 11 C 0.000000 12 H 1.088825 0.000000 13 H 1.088826 1.768469 0.000000 14 C 1.468035 2.070563 2.070634 0.000000 15 H 2.073949 2.117470 2.759259 1.089000 0.000000 16 H 2.073921 2.758735 2.117529 1.089000 1.768907 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688229 1.304664 0.000201 2 6 0 0.688265 1.304678 -0.000220 3 1 0 -1.222663 2.262181 0.000457 4 1 0 1.222745 2.262038 -0.000296 5 6 0 1.445545 0.076994 -0.000043 6 1 0 2.080615 0.098900 0.884348 7 1 0 2.080435 0.098857 -0.884565 8 6 0 0.733940 -1.206867 0.000294 9 1 0 1.056076 -1.753866 0.884934 10 1 0 1.057028 -1.754599 -0.883545 11 6 0 -0.733957 -1.206977 -0.000303 12 1 0 -1.056890 -1.754787 0.883528 13 1 0 -1.056072 -1.753970 -0.884941 14 6 0 -1.445592 0.077042 0.000044 15 1 0 -2.080454 0.098856 0.884575 16 1 0 -2.080658 0.099178 -0.884332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8146246 4.7804610 2.5514644 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 148.0581840707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 1\product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000006 0.000267 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.273508973859E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.070042675 -0.041064042 0.000043327 2 6 0.000602963 0.081175370 -0.000106836 3 1 0.005006547 -0.002445775 0.000006607 4 1 0.004568156 -0.003103536 0.000007164 5 6 -0.035322560 -0.021043643 0.000025562 6 1 -0.009633937 -0.013221909 -0.011389903 7 1 -0.009608747 -0.013223720 0.011407237 8 6 0.017959706 -0.031424237 -0.000007018 9 1 0.007577957 -0.013669391 -0.009754469 10 1 0.007602205 -0.013659625 0.009751046 11 6 0.036117307 0.000255934 0.000053667 12 1 0.015632316 0.000260302 -0.009735917 13 1 0.015612178 0.000281647 0.009766363 14 6 0.000626644 0.041015529 -0.000046981 15 1 0.006656352 0.014923435 -0.011408173 16 1 0.006645587 0.014943659 0.011388324 ------------------------------------------------------------------- Cartesian Forces: Max 0.081175370 RMS 0.021494997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066625621 RMS 0.016104208 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.35D-02 DEPred=-8.47D-02 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0592D-01 Trust test= 8.68D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.03844 0.04039 0.04624 0.04893 0.06110 Eigenvalues --- 0.06320 0.06717 0.06772 0.09552 0.10054 Eigenvalues --- 0.10056 0.10917 0.10952 0.11479 0.12941 Eigenvalues --- 0.13340 0.15978 0.16000 0.22025 0.22072 Eigenvalues --- 0.22151 0.33692 0.33720 0.37204 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37580 0.42525 0.42598 0.45728 0.46445 Eigenvalues --- 0.46470 0.69428 RFO step: Lambda=-8.44504755D-03 EMin= 2.15212815D-02 Quartic linear search produced a step of 1.05996. Iteration 1 RMS(Cart)= 0.06580669 RMS(Int)= 0.00099106 Iteration 2 RMS(Cart)= 0.00124522 RMS(Int)= 0.00038466 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00038466 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60120 -0.03410 -0.03734 -0.08021 -0.11832 2.48288 R2 2.07221 -0.00467 -0.00640 -0.01332 -0.01972 2.05249 R3 2.72583 0.04837 0.09539 0.00056 0.09551 2.82134 R4 2.07199 -0.00461 -0.00631 -0.01318 -0.01950 2.05249 R5 2.72585 0.04837 0.09540 0.00056 0.09553 2.82137 R6 2.05793 0.01877 0.03808 0.01698 0.05506 2.11299 R7 2.05793 0.01878 0.03808 0.01699 0.05507 2.11300 R8 2.77390 0.06646 0.14567 -0.01638 0.12966 2.90356 R9 2.05761 0.01704 0.03773 0.00838 0.04611 2.10372 R10 2.05760 0.01704 0.03773 0.00838 0.04611 2.10371 R11 2.77392 0.06663 0.14659 -0.01225 0.13511 2.90904 R12 2.05758 0.01704 0.03771 0.00840 0.04611 2.10369 R13 2.05758 0.01704 0.03771 0.00840 0.04611 2.10370 R14 2.77418 0.06632 0.14544 -0.01630 0.12951 2.90369 R15 2.05791 0.01877 0.03806 0.01701 0.05507 2.11298 R16 2.05791 0.01877 0.03806 0.01701 0.05507 2.11298 A1 2.07986 -0.00474 -0.01511 0.02640 0.01198 2.09185 A2 2.12358 0.01579 0.03085 0.02259 0.05205 2.17563 A3 2.07974 -0.01105 -0.01574 -0.04898 -0.06403 2.01571 A4 2.07999 -0.00475 -0.01512 0.02630 0.01188 2.09186 A5 2.12349 0.01579 0.03084 0.02266 0.05211 2.17560 A6 2.07970 -0.01104 -0.01572 -0.04896 -0.06399 2.01572 A7 1.86412 0.00194 0.00044 0.02061 0.02152 1.88564 A8 1.86386 0.00197 0.00051 0.02089 0.02186 1.88572 A9 2.08277 -0.00734 -0.01229 -0.03361 -0.04563 2.03714 A10 1.89571 -0.00498 -0.01582 -0.04531 -0.06135 1.83436 A11 1.87561 0.00405 0.01274 0.01652 0.02952 1.90513 A12 1.87588 0.00403 0.01268 0.01633 0.02928 1.90516 A13 1.87146 0.00319 0.00803 0.00629 0.01397 1.88543 A14 1.87124 0.00322 0.00809 0.00645 0.01419 1.88543 A15 2.07699 -0.00848 -0.01861 0.01096 -0.00653 2.07046 A16 1.89547 -0.00487 -0.01608 -0.04566 -0.06149 1.83398 A17 1.87145 0.00337 0.00862 0.00767 0.01594 1.88739 A18 1.87167 0.00335 0.00857 0.00745 0.01567 1.88735 A19 1.87161 0.00335 0.00860 0.00755 0.01580 1.88741 A20 1.87151 0.00336 0.00863 0.00764 0.01592 1.88743 A21 2.07680 -0.00844 -0.01854 0.01106 -0.00636 2.07044 A22 1.89548 -0.00486 -0.01606 -0.04566 -0.06148 1.83400 A23 1.87139 0.00319 0.00801 0.00632 0.01397 1.88536 A24 1.87149 0.00318 0.00798 0.00626 0.01390 1.88538 A25 2.08273 -0.00732 -0.01225 -0.03365 -0.04564 2.03710 A26 1.86393 0.00196 0.00051 0.02086 0.02182 1.88576 A27 1.86396 0.00196 0.00050 0.02078 0.02174 1.88570 A28 1.87582 0.00402 0.01265 0.01640 0.02933 1.90514 A29 1.87578 0.00402 0.01265 0.01637 0.02928 1.90506 A30 1.89573 -0.00497 -0.01580 -0.04531 -0.06134 1.83439 D1 -0.00001 -0.00001 -0.00002 -0.00014 -0.00017 -0.00017 D2 3.14116 0.00000 0.00001 0.00021 0.00022 3.14139 D3 3.14137 -0.00001 -0.00002 -0.00003 -0.00005 3.14131 D4 -0.00065 0.00000 0.00001 0.00032 0.00033 -0.00031 D5 0.00022 -0.00001 -0.00001 -0.00022 -0.00023 -0.00001 D6 2.12894 0.00191 0.00885 0.01585 0.02465 2.15358 D7 -2.12848 -0.00192 -0.00887 -0.01617 -0.02499 -2.15346 D8 3.14159 0.00000 -0.00001 -0.00010 -0.00011 3.14147 D9 -1.01287 0.00191 0.00886 0.01596 0.02476 -0.98811 D10 1.01290 -0.00192 -0.00887 -0.01606 -0.02487 0.98803 D11 -2.12839 -0.00193 -0.00892 -0.01633 -0.02520 -2.15359 D12 2.12901 0.00191 0.00885 0.01574 0.02454 2.15355 D13 0.00024 -0.00001 -0.00002 -0.00029 -0.00031 -0.00007 D14 1.01278 -0.00192 -0.00889 -0.01597 -0.02481 0.98797 D15 -1.01301 0.00192 0.00888 0.01611 0.02493 -0.98808 D16 3.14141 0.00000 0.00001 0.00007 0.00008 3.14149 D17 -2.12457 -0.00122 -0.00530 -0.02322 -0.02862 -2.15319 D18 2.12585 0.00123 0.00531 0.02338 0.02878 2.15463 D19 0.00058 0.00001 0.00002 0.00016 0.00017 0.00076 D20 -0.00166 -0.00039 -0.00251 -0.00531 -0.00808 -0.00974 D21 -2.03442 0.00206 0.00809 0.04130 0.04932 -1.98510 D22 2.12349 0.00084 0.00280 0.01808 0.02071 2.14421 D23 2.03582 -0.00207 -0.00812 -0.04136 -0.04941 1.98641 D24 0.00307 0.00038 0.00249 0.00525 0.00798 0.01105 D25 -2.12221 -0.00084 -0.00280 -0.01797 -0.02062 -2.14283 D26 -2.12606 -0.00114 -0.00502 -0.02277 -0.02789 -2.15395 D27 2.12414 0.00114 0.00502 0.02262 0.02773 2.15187 D28 -0.00098 0.00000 0.00001 -0.00008 -0.00008 -0.00106 D29 -0.00090 0.00000 0.00001 -0.00008 -0.00007 -0.00097 D30 -2.03389 0.00228 0.01004 0.04531 0.05555 -1.97834 D31 2.12417 0.00114 0.00503 0.02262 0.02774 2.15191 D32 2.03207 -0.00229 -0.01007 -0.04550 -0.05576 1.97631 D33 -0.00091 -0.00001 -0.00003 -0.00011 -0.00014 -0.00105 D34 -2.12604 -0.00115 -0.00505 -0.02280 -0.02795 -2.15399 D35 0.00061 0.00001 0.00001 0.00009 0.00010 0.00070 D36 -2.12221 -0.00084 -0.00282 -0.01802 -0.02068 -2.14289 D37 2.12342 0.00085 0.00282 0.01807 0.02074 2.14416 D38 2.12579 0.00123 0.00533 0.02339 0.02881 2.15460 D39 0.00298 0.00038 0.00250 0.00528 0.00803 0.01101 D40 -2.03459 0.00207 0.00814 0.04138 0.04945 -1.98513 D41 -2.12453 -0.00123 -0.00532 -0.02330 -0.02872 -2.15325 D42 2.03584 -0.00207 -0.00815 -0.04141 -0.04950 1.98635 D43 -0.00172 -0.00039 -0.00251 -0.00531 -0.00808 -0.00979 Item Value Threshold Converged? Maximum Force 0.066626 0.000450 NO RMS Force 0.016104 0.000300 NO Maximum Displacement 0.220459 0.001800 NO RMS Displacement 0.065917 0.001200 NO Predicted change in Energy=-1.722389D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406362 1.997452 -0.001662 2 6 0 0.749386 0.859615 -0.000926 3 1 0 0.860930 2.936696 -0.002519 4 1 0 -0.336744 0.862398 -0.001015 5 6 0 1.388502 -0.489681 0.000017 6 1 0 1.007961 -1.053680 -0.887305 7 1 0 1.007949 -1.052540 0.888065 8 6 0 2.924556 -0.526522 0.000020 9 1 0 3.254995 -1.117492 -0.883647 10 1 0 3.254986 -1.117518 0.883671 11 6 0 3.694310 0.806602 0.000087 12 1 0 4.372104 0.815512 -0.882969 13 1 0 4.370522 0.816366 0.884350 14 6 0 2.894433 2.118560 -0.001283 15 1 0 3.192494 2.729092 -0.889345 16 1 0 3.191871 2.730470 0.886038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313884 0.000000 3 H 1.086130 2.080074 0.000000 4 H 2.080088 1.086134 2.395232 0.000000 5 C 2.487197 1.493007 3.466756 2.191938 0.000000 6 H 3.201951 2.124435 4.089934 2.503017 1.118145 7 H 3.201998 2.124499 4.090080 2.503128 1.118149 8 C 2.945396 2.579291 4.031432 3.544740 1.536496 9 H 3.728031 3.311529 4.790029 4.195187 2.158427 10 H 3.728842 3.312039 4.790980 4.195624 2.158422 11 C 2.579308 2.945402 3.544764 4.031440 2.645203 12 H 3.311994 3.728811 4.195588 4.790960 3.374178 13 H 3.311529 3.728031 4.195185 4.790026 3.373462 14 C 1.492991 2.487201 2.191913 3.466764 3.011768 15 H 2.124510 3.202032 2.503148 4.090134 3.795503 16 H 2.124469 3.201958 2.503068 4.089949 3.795595 6 7 8 9 10 6 H 0.000000 7 H 1.775370 0.000000 8 C 2.176828 2.176855 0.000000 9 H 2.247943 2.862236 1.113240 0.000000 10 H 2.861739 2.247980 1.113238 1.767318 0.000000 11 C 3.385939 3.385475 1.539396 2.162434 2.162398 12 H 3.848553 4.236002 2.162435 2.232586 2.847030 13 H 4.235877 3.847040 2.162454 2.847811 2.232562 14 C 3.795645 3.795475 2.645254 3.373515 3.374218 15 H 4.368243 4.715098 3.385526 3.847096 4.236024 16 H 4.715294 4.368143 3.385924 4.235868 3.848506 11 12 13 14 15 11 C 0.000000 12 H 1.113226 0.000000 13 H 1.113229 1.767320 0.000000 14 C 1.536567 2.158429 2.158447 0.000000 15 H 2.176896 2.247957 2.862213 1.118143 0.000000 16 H 2.176837 2.861712 2.247891 1.118142 1.775384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657109 1.328853 0.000139 2 6 0 0.656774 1.329020 -0.000118 3 1 0 -1.197894 2.270781 0.000308 4 1 0 1.197338 2.271079 -0.000323 5 6 0 1.505859 0.100963 -0.000112 6 1 0 2.184240 0.149050 0.887433 7 1 0 2.183905 0.148704 -0.887937 8 6 0 0.769869 -1.247791 0.000321 9 1 0 1.116178 -1.828950 0.884418 10 1 0 1.116850 -1.829877 -0.882900 11 6 0 -0.769527 -1.248004 -0.000307 12 1 0 -1.116407 -1.830109 0.882926 13 1 0 -1.115711 -1.829234 -0.884393 14 6 0 -1.505909 0.100618 0.000091 15 1 0 -2.184003 0.148153 0.887882 16 1 0 -2.184238 0.148455 -0.887502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5839982 4.4934562 2.4057701 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4293484080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 1\product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000011 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.368025721468E-02 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014608734 0.020933046 -0.000005783 2 6 -0.010818241 -0.023121609 0.000013366 3 1 0.001218510 0.005078676 -0.000001608 4 1 -0.003785092 -0.003594433 -0.000002382 5 6 -0.003086343 -0.003864490 0.000010547 6 1 0.001641898 0.001395407 0.002383918 7 1 0.001642857 0.001400190 -0.002386873 8 6 0.000583422 -0.001057497 -0.000006902 9 1 -0.000545114 0.001508468 0.001678270 10 1 -0.000543061 0.001502953 -0.001680537 11 6 0.001185600 0.000062573 0.000005759 12 1 -0.001572907 -0.000285298 0.001677143 13 1 -0.001575835 -0.000285479 -0.001678003 14 6 0.001830504 0.004567228 -0.000009765 15 1 -0.000394307 -0.002121245 0.002387819 16 1 -0.000390624 -0.002118493 -0.002384968 ------------------------------------------------------------------- Cartesian Forces: Max 0.023121609 RMS 0.005538122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030286306 RMS 0.003556934 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.37D-02 DEPred=-1.72D-02 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-01 DXNew= 8.4853D-01 1.2554D+00 Trust test= 1.37D+00 RLast= 4.18D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02155 0.02155 0.02156 0.02156 Eigenvalues --- 0.03831 0.03949 0.04588 0.04981 0.06043 Eigenvalues --- 0.06181 0.06557 0.06752 0.09554 0.10127 Eigenvalues --- 0.10128 0.10694 0.10717 0.11315 0.12805 Eigenvalues --- 0.13336 0.15563 0.16000 0.21617 0.21989 Eigenvalues --- 0.21998 0.33716 0.33799 0.37224 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37495 0.42708 0.43891 0.46408 0.46454 Eigenvalues --- 0.50157 0.52977 RFO step: Lambda=-1.95274769D-03 EMin= 2.15224304D-02 Quartic linear search produced a step of -0.09575. Iteration 1 RMS(Cart)= 0.01384479 RMS(Int)= 0.00009067 Iteration 2 RMS(Cart)= 0.00009839 RMS(Int)= 0.00001961 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48288 0.03029 0.01133 0.04874 0.06010 2.54298 R2 2.05249 0.00378 0.00189 0.00814 0.01003 2.06252 R3 2.82134 -0.00066 -0.00915 0.01037 0.00124 2.82258 R4 2.05249 0.00378 0.00187 0.00815 0.01001 2.06251 R5 2.82137 -0.00067 -0.00915 0.01036 0.00123 2.82260 R6 2.11299 -0.00315 -0.00527 -0.00182 -0.00709 2.10590 R7 2.11300 -0.00316 -0.00527 -0.00183 -0.00710 2.10589 R8 2.90356 -0.00077 -0.01241 0.01236 -0.00007 2.90349 R9 2.10372 -0.00229 -0.00442 -0.00058 -0.00500 2.09872 R10 2.10371 -0.00229 -0.00442 -0.00058 -0.00499 2.09872 R11 2.90904 -0.00046 -0.01294 0.01257 -0.00040 2.90864 R12 2.10369 -0.00229 -0.00442 -0.00057 -0.00499 2.09871 R13 2.10370 -0.00229 -0.00442 -0.00058 -0.00499 2.09871 R14 2.90369 -0.00081 -0.01240 0.01228 -0.00014 2.90355 R15 2.11298 -0.00316 -0.00527 -0.00183 -0.00711 2.10588 R16 2.11298 -0.00316 -0.00527 -0.00182 -0.00710 2.10589 A1 2.09185 0.00515 -0.00115 0.02412 0.02294 2.11479 A2 2.17563 -0.00291 -0.00498 -0.00044 -0.00536 2.17027 A3 2.01571 -0.00224 0.00613 -0.02368 -0.01758 1.99812 A4 2.09186 0.00515 -0.00114 0.02410 0.02294 2.11480 A5 2.17560 -0.00291 -0.00499 -0.00042 -0.00535 2.17026 A6 2.01572 -0.00225 0.00613 -0.02369 -0.01759 1.99813 A7 1.88564 0.00054 -0.00206 0.00540 0.00329 1.88893 A8 1.88572 0.00054 -0.00209 0.00541 0.00327 1.88899 A9 2.03714 -0.00048 0.00437 -0.00629 -0.00195 2.03519 A10 1.83436 0.00013 0.00587 -0.00293 0.00294 1.83730 A11 1.90513 -0.00033 -0.00283 -0.00063 -0.00348 1.90165 A12 1.90516 -0.00032 -0.00280 -0.00063 -0.00346 1.90171 A13 1.88543 -0.00088 -0.00134 0.00033 -0.00098 1.88445 A14 1.88543 -0.00089 -0.00136 0.00033 -0.00100 1.88443 A15 2.07046 0.00338 0.00063 0.00669 0.00729 2.07775 A16 1.83398 0.00060 0.00589 -0.00338 0.00248 1.83645 A17 1.88739 -0.00123 -0.00153 -0.00256 -0.00407 1.88332 A18 1.88735 -0.00123 -0.00150 -0.00258 -0.00407 1.88328 A19 1.88741 -0.00123 -0.00151 -0.00260 -0.00410 1.88330 A20 1.88743 -0.00123 -0.00152 -0.00258 -0.00409 1.88334 A21 2.07044 0.00339 0.00061 0.00671 0.00729 2.07774 A22 1.83400 0.00060 0.00589 -0.00338 0.00248 1.83648 A23 1.88536 -0.00088 -0.00134 0.00034 -0.00097 1.88439 A24 1.88538 -0.00088 -0.00133 0.00034 -0.00097 1.88442 A25 2.03710 -0.00047 0.00437 -0.00627 -0.00193 2.03517 A26 1.88576 0.00053 -0.00209 0.00539 0.00326 1.88902 A27 1.88570 0.00053 -0.00208 0.00538 0.00325 1.88896 A28 1.90514 -0.00033 -0.00281 -0.00063 -0.00346 1.90168 A29 1.90506 -0.00032 -0.00280 -0.00062 -0.00345 1.90161 A30 1.83439 0.00013 0.00587 -0.00294 0.00294 1.83733 D1 -0.00017 0.00000 0.00002 0.00004 0.00005 -0.00012 D2 3.14139 0.00000 -0.00002 0.00003 0.00000 3.14139 D3 3.14131 0.00000 0.00001 0.00008 0.00009 3.14140 D4 -0.00031 0.00000 -0.00003 0.00007 0.00004 -0.00028 D5 -0.00001 0.00000 0.00002 -0.00007 -0.00005 -0.00006 D6 2.15358 -0.00034 -0.00236 -0.00102 -0.00339 2.15020 D7 -2.15346 0.00034 0.00239 0.00089 0.00328 -2.15018 D8 3.14147 0.00000 0.00001 -0.00002 -0.00001 3.14146 D9 -0.98811 -0.00034 -0.00237 -0.00098 -0.00335 -0.99147 D10 0.98803 0.00034 0.00238 0.00093 0.00332 0.99134 D11 -2.15359 0.00034 0.00241 0.00091 0.00333 -2.15026 D12 2.15355 -0.00034 -0.00235 -0.00102 -0.00337 2.15018 D13 -0.00007 0.00000 0.00003 -0.00006 -0.00003 -0.00010 D14 0.98797 0.00034 0.00238 0.00091 0.00328 0.99126 D15 -0.98808 -0.00034 -0.00239 -0.00103 -0.00342 -0.99149 D16 3.14149 0.00000 -0.00001 -0.00007 -0.00008 3.14141 D17 -2.15319 -0.00009 0.00274 -0.00176 0.00099 -2.15221 D18 2.15463 0.00009 -0.00276 0.00185 -0.00091 2.15372 D19 0.00076 0.00000 -0.00002 0.00005 0.00004 0.00079 D20 -0.00974 0.00001 0.00077 0.00031 0.00110 -0.00864 D21 -1.98510 0.00019 -0.00472 0.00392 -0.00080 -1.98590 D22 2.14421 0.00010 -0.00198 0.00213 0.00015 2.14436 D23 1.98641 -0.00019 0.00473 -0.00385 0.00087 1.98728 D24 0.01105 -0.00001 -0.00076 -0.00025 -0.00103 0.01002 D25 -2.14283 -0.00010 0.00197 -0.00204 -0.00007 -2.14290 D26 -2.15395 -0.00027 0.00267 -0.00332 -0.00063 -2.15458 D27 2.15187 0.00026 -0.00266 0.00320 0.00053 2.15241 D28 -0.00106 0.00000 0.00001 -0.00007 -0.00006 -0.00112 D29 -0.00097 0.00000 0.00001 -0.00006 -0.00005 -0.00103 D30 -1.97834 0.00053 -0.00532 0.00646 0.00111 -1.97722 D31 2.15191 0.00026 -0.00266 0.00319 0.00052 2.15243 D32 1.97631 -0.00053 0.00534 -0.00656 -0.00120 1.97511 D33 -0.00105 0.00000 0.00001 -0.00004 -0.00003 -0.00108 D34 -2.15399 -0.00027 0.00268 -0.00331 -0.00062 -2.15461 D35 0.00070 0.00000 -0.00001 0.00006 0.00005 0.00075 D36 -2.14289 -0.00010 0.00198 -0.00203 -0.00006 -2.14295 D37 2.14416 0.00010 -0.00199 0.00214 0.00016 2.14432 D38 2.15460 0.00009 -0.00276 0.00184 -0.00092 2.15368 D39 0.01101 -0.00001 -0.00077 -0.00025 -0.00103 0.00998 D40 -1.98513 0.00019 -0.00474 0.00392 -0.00081 -1.98594 D41 -2.15325 -0.00009 0.00275 -0.00175 0.00100 -2.15225 D42 1.98635 -0.00019 0.00474 -0.00384 0.00089 1.98724 D43 -0.00979 0.00001 0.00077 0.00032 0.00111 -0.00868 Item Value Threshold Converged? Maximum Force 0.030286 0.000450 NO RMS Force 0.003557 0.000300 NO Maximum Displacement 0.068661 0.001800 NO RMS Displacement 0.013837 0.001200 NO Predicted change in Energy=-1.231663D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410062 2.013678 -0.001650 2 6 0 0.737183 0.848300 -0.000909 3 1 0 0.883762 2.969838 -0.002514 4 1 0 -0.354023 0.826064 -0.001040 5 6 0 1.383787 -0.498145 0.000036 6 1 0 1.012272 -1.063864 -0.885294 7 1 0 1.012263 -1.062696 0.886104 8 6 0 2.920032 -0.523777 0.000007 9 1 0 3.252933 -1.110230 -0.882417 10 1 0 3.252944 -1.110306 0.882377 11 6 0 3.689672 0.809168 0.000097 12 1 0 4.364830 0.813666 -0.881688 13 1 0 4.363216 0.814529 0.883111 14 6 0 2.899415 2.126857 -0.001292 15 1 0 3.203435 2.730408 -0.887378 16 1 0 3.202835 2.731839 0.884028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345687 0.000000 3 H 1.091437 2.126596 0.000000 4 H 2.126599 1.091433 2.475456 0.000000 5 C 2.511961 1.493657 3.503846 2.184837 0.000000 6 H 3.226504 2.124660 4.131170 2.494092 1.114392 7 H 3.226520 2.124704 4.131282 2.494228 1.114390 8 C 2.952744 2.578260 4.043730 3.541399 1.536459 9 H 3.732389 3.307853 4.799392 4.187623 2.155708 10 H 3.733229 3.308382 4.800379 4.188098 2.155695 11 C 2.578269 2.952748 3.541417 4.043730 2.650693 12 H 3.308346 3.733202 4.188062 4.800341 3.374152 13 H 3.307852 3.732391 4.187636 4.799396 3.373416 14 C 1.493647 2.511961 2.184828 3.503843 3.031132 15 H 2.124711 3.226538 2.494232 4.131298 3.810797 16 H 2.124668 3.226495 2.494134 4.131170 3.810928 6 7 8 9 10 6 H 0.000000 7 H 1.771398 0.000000 8 C 2.171405 2.171447 0.000000 9 H 2.241143 2.854913 1.110596 0.000000 10 H 2.854371 2.241190 1.110596 1.764794 0.000000 11 C 3.385356 3.384878 1.539184 2.157235 2.157204 12 H 3.842497 4.229129 2.157216 2.222092 2.837232 13 H 4.229000 3.840946 2.157247 2.838048 2.222092 14 C 3.810966 3.810782 2.650715 3.373439 3.374179 15 H 4.381518 4.725897 3.384892 3.840960 4.229133 16 H 4.726143 4.381450 3.385337 4.228987 3.842472 11 12 13 14 15 11 C 0.000000 12 H 1.110587 0.000000 13 H 1.110587 1.764800 0.000000 14 C 1.536494 2.155693 2.155711 0.000000 15 H 2.171452 2.241154 2.854876 1.114383 0.000000 16 H 2.171407 2.854360 2.241107 1.114387 1.771406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672899 1.331633 0.000129 2 6 0 0.672788 1.331690 -0.000120 3 1 0 -1.237819 2.265496 0.000303 4 1 0 1.237637 2.265591 -0.000266 5 6 0 1.515557 0.098503 -0.000118 6 1 0 2.190917 0.137851 0.885438 7 1 0 2.190558 0.137526 -0.885960 8 6 0 0.769649 -1.244750 0.000332 9 1 0 1.110766 -1.825816 0.883182 10 1 0 1.111472 -1.826777 -0.881612 11 6 0 -0.769535 -1.244824 -0.000321 12 1 0 -1.111326 -1.826827 0.881640 13 1 0 -1.110620 -1.825911 -0.883160 14 6 0 -1.515575 0.098395 0.000100 15 1 0 -2.190601 0.137332 0.885918 16 1 0 -2.190892 0.137650 -0.885487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905734 4.4362816 2.3905443 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2060118491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 1\product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 0.000042 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.301293167814E-02 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007334429 -0.013500940 0.000013815 2 6 0.008032520 0.013098189 -0.000014171 3 1 0.000338142 -0.001258674 0.000003212 4 1 0.001258136 0.000336510 -0.000001863 5 6 -0.000964471 0.000760705 0.000005147 6 1 0.000585436 0.000691173 0.000975814 7 1 0.000587338 0.000695226 -0.000975285 8 6 0.000318777 -0.000256774 -0.000005389 9 1 -0.000192456 0.000508997 0.000601297 10 1 -0.000189209 0.000504076 -0.000604415 11 6 0.000368366 -0.000129692 0.000005328 12 1 -0.000529246 -0.000090358 0.000602417 13 1 -0.000534442 -0.000090206 -0.000600395 14 6 -0.001127621 0.000435489 -0.000004662 15 1 -0.000310270 -0.000853203 0.000974393 16 1 -0.000306571 -0.000850517 -0.000975242 ------------------------------------------------------------------- Cartesian Forces: Max 0.013500940 RMS 0.003190321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016678733 RMS 0.001886475 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -6.67D-04 DEPred=-1.23D-03 R= 5.42D-01 TightC=F SS= 1.41D+00 RLast= 7.91D-02 DXNew= 1.4270D+00 2.3726D-01 Trust test= 5.42D-01 RLast= 7.91D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02155 0.02155 0.02156 0.02156 Eigenvalues --- 0.03841 0.03931 0.04574 0.04997 0.06039 Eigenvalues --- 0.06196 0.06582 0.06767 0.09575 0.10167 Eigenvalues --- 0.10183 0.10638 0.10664 0.11305 0.12811 Eigenvalues --- 0.13359 0.15250 0.16000 0.21722 0.21996 Eigenvalues --- 0.22004 0.33716 0.33769 0.36421 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37276 0.42762 0.44373 0.46418 0.46454 Eigenvalues --- 0.53136 0.77948 RFO step: Lambda=-8.89604365D-05 EMin= 2.15222899D-02 Quartic linear search produced a step of -0.31459. Iteration 1 RMS(Cart)= 0.00405927 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54298 -0.01668 -0.01891 -0.00290 -0.02181 2.52117 R2 2.06252 -0.00127 -0.00316 0.00104 -0.00212 2.06040 R3 2.82258 -0.00132 -0.00039 -0.00183 -0.00222 2.82036 R4 2.06251 -0.00126 -0.00315 0.00103 -0.00212 2.06039 R5 2.82260 -0.00132 -0.00039 -0.00184 -0.00223 2.82038 R6 2.10590 -0.00132 0.00223 -0.00489 -0.00266 2.10324 R7 2.10589 -0.00132 0.00223 -0.00490 -0.00266 2.10323 R8 2.90349 -0.00114 0.00002 -0.00108 -0.00106 2.90243 R9 2.09872 -0.00080 0.00157 -0.00316 -0.00159 2.09713 R10 2.09872 -0.00080 0.00157 -0.00316 -0.00159 2.09713 R11 2.90864 -0.00219 0.00013 -0.00236 -0.00224 2.90640 R12 2.09871 -0.00080 0.00157 -0.00315 -0.00158 2.09712 R13 2.09871 -0.00080 0.00157 -0.00316 -0.00159 2.09712 R14 2.90355 -0.00115 0.00004 -0.00113 -0.00108 2.90247 R15 2.10588 -0.00132 0.00224 -0.00489 -0.00266 2.10322 R16 2.10589 -0.00132 0.00223 -0.00489 -0.00266 2.10323 A1 2.11479 -0.00097 -0.00722 0.00494 -0.00228 2.11251 A2 2.17027 0.00130 0.00169 -0.00029 0.00140 2.17167 A3 1.99812 -0.00033 0.00553 -0.00465 0.00088 1.99901 A4 2.11480 -0.00097 -0.00722 0.00493 -0.00229 2.11251 A5 2.17026 0.00130 0.00168 -0.00028 0.00141 2.17166 A6 1.99813 -0.00033 0.00553 -0.00465 0.00088 1.99901 A7 1.88893 -0.00007 -0.00104 0.00095 -0.00009 1.88884 A8 1.88899 -0.00007 -0.00103 0.00094 -0.00008 1.88891 A9 2.03519 0.00043 0.00061 0.00084 0.00145 2.03664 A10 1.83730 0.00014 -0.00093 0.00094 0.00002 1.83732 A11 1.90165 -0.00022 0.00110 -0.00181 -0.00071 1.90093 A12 1.90171 -0.00022 0.00109 -0.00180 -0.00071 1.90100 A13 1.88445 0.00058 0.00031 0.00080 0.00111 1.88556 A14 1.88443 0.00058 0.00031 0.00080 0.00111 1.88554 A15 2.07775 -0.00173 -0.00229 -0.00056 -0.00286 2.07489 A16 1.83645 -0.00021 -0.00078 0.00072 -0.00005 1.83640 A17 1.88332 0.00047 0.00128 -0.00080 0.00049 1.88381 A18 1.88328 0.00046 0.00128 -0.00080 0.00048 1.88376 A19 1.88330 0.00046 0.00129 -0.00082 0.00047 1.88378 A20 1.88334 0.00046 0.00129 -0.00081 0.00048 1.88382 A21 2.07774 -0.00173 -0.00229 -0.00056 -0.00286 2.07488 A22 1.83648 -0.00021 -0.00078 0.00072 -0.00006 1.83642 A23 1.88439 0.00058 0.00031 0.00082 0.00112 1.88551 A24 1.88442 0.00058 0.00030 0.00082 0.00112 1.88553 A25 2.03517 0.00043 0.00061 0.00085 0.00146 2.03663 A26 1.88902 -0.00007 -0.00103 0.00093 -0.00009 1.88892 A27 1.88896 -0.00007 -0.00102 0.00093 -0.00009 1.88886 A28 1.90168 -0.00022 0.00109 -0.00179 -0.00070 1.90098 A29 1.90161 -0.00022 0.00109 -0.00179 -0.00070 1.90091 A30 1.83733 0.00014 -0.00092 0.00094 0.00002 1.83734 D1 -0.00012 0.00000 -0.00002 0.00001 -0.00001 -0.00013 D2 3.14139 0.00000 0.00000 0.00003 0.00003 3.14142 D3 3.14140 0.00000 -0.00003 0.00002 -0.00001 3.14139 D4 -0.00028 0.00000 -0.00001 0.00005 0.00004 -0.00024 D5 -0.00006 0.00000 0.00001 -0.00004 -0.00003 -0.00009 D6 2.15020 -0.00005 0.00107 -0.00106 0.00001 2.15021 D7 -2.15018 0.00004 -0.00103 0.00097 -0.00007 -2.15025 D8 3.14146 0.00000 0.00000 -0.00003 -0.00003 3.14144 D9 -0.99147 -0.00005 0.00106 -0.00104 0.00001 -0.99145 D10 0.99134 0.00004 -0.00104 0.00098 -0.00006 0.99128 D11 -2.15026 0.00005 -0.00105 0.00098 -0.00007 -2.15032 D12 2.15018 -0.00005 0.00106 -0.00107 -0.00001 2.15017 D13 -0.00010 0.00000 0.00001 -0.00005 -0.00004 -0.00014 D14 0.99126 0.00005 -0.00103 0.00101 -0.00003 0.99123 D15 -0.99149 -0.00005 0.00107 -0.00104 0.00003 -0.99146 D16 3.14141 0.00000 0.00002 -0.00002 0.00000 3.14141 D17 -2.15221 0.00016 -0.00031 0.00086 0.00055 -2.15166 D18 2.15372 -0.00016 0.00029 -0.00077 -0.00049 2.15324 D19 0.00079 0.00000 -0.00001 0.00005 0.00004 0.00083 D20 -0.00864 0.00020 -0.00035 0.00126 0.00091 -0.00773 D21 -1.98590 -0.00013 0.00025 -0.00037 -0.00012 -1.98602 D22 2.14436 0.00004 -0.00005 0.00045 0.00040 2.14476 D23 1.98728 0.00013 -0.00027 0.00045 0.00018 1.98746 D24 0.01002 -0.00020 0.00032 -0.00118 -0.00085 0.00917 D25 -2.14290 -0.00003 0.00002 -0.00035 -0.00033 -2.14323 D26 -2.15458 0.00011 0.00020 -0.00003 0.00017 -2.15441 D27 2.15241 -0.00011 -0.00017 -0.00006 -0.00023 2.15218 D28 -0.00112 0.00000 0.00002 -0.00005 -0.00003 -0.00115 D29 -0.00103 0.00000 0.00002 -0.00005 -0.00003 -0.00106 D30 -1.97722 -0.00021 -0.00035 -0.00009 -0.00043 -1.97766 D31 2.15243 -0.00011 -0.00016 -0.00007 -0.00023 2.15220 D32 1.97511 0.00021 0.00038 0.00001 0.00038 1.97549 D33 -0.00108 0.00000 0.00001 -0.00003 -0.00002 -0.00110 D34 -2.15461 0.00011 0.00020 -0.00001 0.00018 -2.15443 D35 0.00075 0.00000 -0.00002 0.00004 0.00003 0.00078 D36 -2.14295 -0.00003 0.00002 -0.00036 -0.00034 -2.14329 D37 2.14432 0.00004 -0.00005 0.00044 0.00039 2.14471 D38 2.15368 -0.00016 0.00029 -0.00078 -0.00049 2.15318 D39 0.00998 -0.00020 0.00032 -0.00118 -0.00086 0.00912 D40 -1.98594 -0.00013 0.00025 -0.00038 -0.00013 -1.98607 D41 -2.15225 0.00017 -0.00031 0.00086 0.00054 -2.15170 D42 1.98724 0.00013 -0.00028 0.00046 0.00018 1.98742 D43 -0.00868 0.00020 -0.00035 0.00126 0.00091 -0.00777 Item Value Threshold Converged? Maximum Force 0.016679 0.000450 NO RMS Force 0.001886 0.000300 NO Maximum Displacement 0.014966 0.001800 NO RMS Displacement 0.004060 0.001200 NO Predicted change in Energy=-2.064046D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408453 2.007945 -0.001645 2 6 0 0.741344 0.852561 -0.000927 3 1 0 0.880514 2.961919 -0.002492 4 1 0 -0.348789 0.832839 -0.001048 5 6 0 1.385546 -0.493729 0.000036 6 1 0 1.013623 -1.058165 -0.884171 7 1 0 1.013628 -1.056967 0.885004 8 6 0 2.921152 -0.523738 -0.000003 9 1 0 3.253304 -1.110040 -0.881751 10 1 0 3.253327 -1.110140 0.881671 11 6 0 3.690197 0.808184 0.000106 12 1 0 4.364884 0.813249 -0.880982 13 1 0 4.363237 0.814109 0.882446 14 6 0 2.896474 2.123119 -0.001295 15 1 0 3.199158 2.726367 -0.886274 16 1 0 3.198565 2.727816 0.882906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334146 0.000000 3 H 1.090315 2.113945 0.000000 4 H 2.113947 1.090312 2.458489 0.000000 5 C 2.501779 1.492479 3.492358 2.183507 0.000000 6 H 3.214929 2.122528 4.117784 2.492382 1.112985 7 H 3.214921 2.122571 4.117865 2.492515 1.112981 8 C 2.949182 2.577937 4.039061 3.540171 1.535899 9 H 3.728256 3.307203 4.794171 4.186346 2.155437 10 H 3.729110 3.307753 4.795169 4.186836 2.155422 11 C 2.577942 2.949187 3.540184 4.039062 2.646959 12 H 3.307721 3.729086 4.186808 4.795141 3.370584 13 H 3.307206 3.728262 4.186355 4.794174 3.369827 14 C 1.492472 2.501779 2.183502 3.492356 3.021721 15 H 2.122575 3.214940 2.492522 4.117889 3.800494 16 H 2.122533 3.214914 2.492408 4.117770 3.800637 6 7 8 9 10 6 H 0.000000 7 H 1.769175 0.000000 8 C 2.169339 2.169382 0.000000 9 H 2.240283 2.853137 1.109754 0.000000 10 H 2.852573 2.240332 1.109756 1.763423 0.000000 11 C 3.380717 3.380215 1.538000 2.155952 2.155917 12 H 3.838378 4.224610 2.155927 2.221408 2.835830 13 H 4.224483 3.836771 2.155959 2.836669 2.221404 14 C 3.800679 3.800471 2.646972 3.369844 3.370599 15 H 4.370269 4.714614 3.380229 3.836792 4.224613 16 H 4.714889 4.370187 3.380693 4.224470 3.838346 11 12 13 14 15 11 C 0.000000 12 H 1.109750 0.000000 13 H 1.109748 1.763429 0.000000 14 C 1.535921 2.155420 2.155435 0.000000 15 H 2.169382 2.240305 2.853101 1.112976 0.000000 16 H 2.169337 2.852572 2.240253 1.112982 1.769181 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667104 1.330551 0.000125 2 6 0 0.667043 1.330583 -0.000108 3 1 0 -1.229294 2.264750 0.000283 4 1 0 1.229195 2.264801 -0.000268 5 6 0 1.510855 0.099537 -0.000127 6 1 0 2.185311 0.139868 0.884305 7 1 0 2.184914 0.139546 -0.884870 8 6 0 0.769032 -1.245336 0.000340 9 1 0 1.110384 -1.825684 0.882513 10 1 0 1.111100 -1.826668 -0.880909 11 6 0 -0.768969 -1.245378 -0.000328 12 1 0 -1.111023 -1.826682 0.880937 13 1 0 -1.110303 -1.825741 -0.882491 14 6 0 -1.510866 0.099480 0.000106 15 1 0 -2.184958 0.139434 0.884819 16 1 0 -2.185272 0.139755 -0.884361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5926610 4.4639682 2.3988386 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3617089361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 1\product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.278440842291E-02 A.U. after 9 cycles NFock= 8 Conv=0.56D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000826623 -0.001413014 0.000005209 2 6 0.000815319 0.001419583 -0.000003487 3 1 0.000272394 0.000277850 0.000001618 4 1 -0.000105266 -0.000374652 -0.000002552 5 6 -0.000735664 -0.000609500 0.000003812 6 1 0.000295396 0.000240506 0.000345796 7 1 0.000297047 0.000245273 -0.000343801 8 6 0.000275315 -0.000298857 -0.000004677 9 1 -0.000116425 0.000220045 0.000238148 10 1 -0.000113335 0.000214711 -0.000241768 11 6 0.000386904 -0.000077572 0.000004815 12 1 -0.000241096 -0.000010921 0.000240519 13 1 -0.000246590 -0.000010810 -0.000237436 14 6 0.000168726 0.000929072 -0.000004091 15 1 -0.000064677 -0.000377543 0.000343056 16 1 -0.000061426 -0.000374172 -0.000345160 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419583 RMS 0.000440551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001003946 RMS 0.000192010 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.29D-04 DEPred=-2.06D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 1.4270D+00 7.2862D-02 Trust test= 1.11D+00 RLast= 2.43D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02155 0.02155 0.02156 0.02156 Eigenvalues --- 0.03839 0.03939 0.04581 0.04991 0.06042 Eigenvalues --- 0.06210 0.06595 0.06766 0.09564 0.10140 Eigenvalues --- 0.10159 0.10583 0.10674 0.11310 0.12811 Eigenvalues --- 0.13349 0.14754 0.16000 0.21775 0.21996 Eigenvalues --- 0.22002 0.33559 0.33718 0.34908 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37267 0.42739 0.44463 0.46439 0.46459 Eigenvalues --- 0.53507 0.71968 RFO step: Lambda=-1.04612391D-05 EMin= 2.15223044D-02 Quartic linear search produced a step of 0.06751. Iteration 1 RMS(Cart)= 0.00088299 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52117 -0.00100 -0.00147 -0.00044 -0.00191 2.51926 R2 2.06040 0.00011 -0.00014 0.00062 0.00048 2.06088 R3 2.82036 0.00007 -0.00015 0.00054 0.00039 2.82076 R4 2.06039 0.00011 -0.00014 0.00063 0.00048 2.06087 R5 2.82038 0.00007 -0.00015 0.00054 0.00039 2.82076 R6 2.10324 -0.00050 -0.00018 -0.00136 -0.00154 2.10170 R7 2.10323 -0.00050 -0.00018 -0.00136 -0.00154 2.10169 R8 2.90243 -0.00006 -0.00007 0.00037 0.00030 2.90272 R9 2.09713 -0.00034 -0.00011 -0.00091 -0.00101 2.09612 R10 2.09713 -0.00034 -0.00011 -0.00090 -0.00101 2.09612 R11 2.90640 -0.00022 -0.00015 0.00008 -0.00007 2.90633 R12 2.09712 -0.00034 -0.00011 -0.00090 -0.00101 2.09612 R13 2.09712 -0.00034 -0.00011 -0.00090 -0.00101 2.09611 R14 2.90247 -0.00007 -0.00007 0.00035 0.00027 2.90274 R15 2.10322 -0.00050 -0.00018 -0.00136 -0.00154 2.10168 R16 2.10323 -0.00049 -0.00018 -0.00135 -0.00153 2.10170 A1 2.11251 0.00034 -0.00015 0.00289 0.00274 2.11524 A2 2.17167 0.00009 0.00009 0.00025 0.00034 2.17201 A3 1.99901 -0.00043 0.00006 -0.00314 -0.00308 1.99593 A4 2.11251 0.00034 -0.00015 0.00289 0.00273 2.11525 A5 2.17166 0.00009 0.00009 0.00025 0.00035 2.17201 A6 1.99901 -0.00043 0.00006 -0.00314 -0.00308 1.99593 A7 1.88884 0.00009 -0.00001 0.00080 0.00079 1.88964 A8 1.88891 0.00009 -0.00001 0.00079 0.00079 1.88969 A9 2.03664 -0.00005 0.00010 -0.00043 -0.00033 2.03630 A10 1.83732 0.00006 0.00000 0.00078 0.00078 1.83810 A11 1.90093 -0.00009 -0.00005 -0.00090 -0.00094 1.89999 A12 1.90100 -0.00008 -0.00005 -0.00089 -0.00094 1.90006 A13 1.88556 0.00001 0.00007 -0.00008 0.00000 1.88555 A14 1.88554 0.00001 0.00007 -0.00008 -0.00001 1.88553 A15 2.07489 -0.00004 -0.00019 0.00018 -0.00002 2.07487 A16 1.83640 0.00002 0.00000 0.00038 0.00037 1.83677 A17 1.88381 0.00000 0.00003 -0.00018 -0.00014 1.88366 A18 1.88376 0.00000 0.00003 -0.00018 -0.00015 1.88361 A19 1.88378 0.00000 0.00003 -0.00019 -0.00016 1.88361 A20 1.88382 0.00000 0.00003 -0.00018 -0.00015 1.88367 A21 2.07488 -0.00004 -0.00019 0.00018 -0.00001 2.07487 A22 1.83642 0.00002 0.00000 0.00037 0.00037 1.83679 A23 1.88551 0.00001 0.00008 -0.00007 0.00000 1.88552 A24 1.88553 0.00001 0.00008 -0.00006 0.00001 1.88554 A25 2.03663 -0.00004 0.00010 -0.00043 -0.00033 2.03630 A26 1.88892 0.00008 -0.00001 0.00078 0.00078 1.88970 A27 1.88886 0.00008 -0.00001 0.00078 0.00078 1.88964 A28 1.90098 -0.00008 -0.00005 -0.00088 -0.00093 1.90005 A29 1.90091 -0.00008 -0.00005 -0.00088 -0.00093 1.89998 A30 1.83734 0.00006 0.00000 0.00077 0.00077 1.83811 D1 -0.00013 0.00000 0.00000 0.00003 0.00003 -0.00010 D2 3.14142 0.00000 0.00000 0.00002 0.00002 3.14145 D3 3.14139 0.00000 0.00000 0.00005 0.00005 3.14144 D4 -0.00024 0.00000 0.00000 0.00004 0.00004 -0.00020 D5 -0.00009 0.00000 0.00000 -0.00005 -0.00005 -0.00014 D6 2.15021 -0.00008 0.00000 -0.00090 -0.00090 2.14931 D7 -2.15025 0.00007 0.00000 0.00079 0.00079 -2.14946 D8 3.14144 0.00000 0.00000 -0.00003 -0.00003 3.14140 D9 -0.99145 -0.00008 0.00000 -0.00088 -0.00088 -0.99233 D10 0.99128 0.00007 0.00000 0.00081 0.00080 0.99208 D11 -2.15032 0.00008 0.00000 0.00081 0.00080 -2.14952 D12 2.15017 -0.00008 0.00000 -0.00090 -0.00090 2.14927 D13 -0.00014 0.00000 0.00000 -0.00005 -0.00005 -0.00019 D14 0.99123 0.00008 0.00000 0.00080 0.00079 0.99203 D15 -0.99146 -0.00008 0.00000 -0.00091 -0.00091 -0.99237 D16 3.14141 0.00000 0.00000 -0.00006 -0.00006 3.14135 D17 -2.15166 0.00002 0.00004 0.00024 0.00028 -2.15138 D18 2.15324 -0.00002 -0.00003 -0.00012 -0.00015 2.15308 D19 0.00083 0.00000 0.00000 0.00007 0.00007 0.00090 D20 -0.00773 0.00003 0.00006 0.00026 0.00032 -0.00741 D21 -1.98602 -0.00001 -0.00001 -0.00010 -0.00011 -1.98613 D22 2.14476 0.00001 0.00003 0.00008 0.00011 2.14487 D23 1.98746 0.00001 0.00001 0.00023 0.00024 1.98771 D24 0.00917 -0.00003 -0.00006 -0.00013 -0.00019 0.00898 D25 -2.14323 -0.00001 -0.00002 0.00005 0.00003 -2.14320 D26 -2.15441 0.00001 0.00001 0.00005 0.00006 -2.15435 D27 2.15218 -0.00001 -0.00002 -0.00019 -0.00021 2.15197 D28 -0.00115 0.00000 0.00000 -0.00008 -0.00008 -0.00123 D29 -0.00106 0.00000 0.00000 -0.00008 -0.00008 -0.00114 D30 -1.97766 -0.00003 -0.00003 -0.00032 -0.00035 -1.97801 D31 2.15220 -0.00001 -0.00002 -0.00021 -0.00022 2.15198 D32 1.97549 0.00002 0.00003 0.00019 0.00021 1.97571 D33 -0.00110 0.00000 0.00000 -0.00006 -0.00006 -0.00116 D34 -2.15443 0.00001 0.00001 0.00006 0.00007 -2.15436 D35 0.00078 0.00000 0.00000 0.00007 0.00007 0.00085 D36 -2.14329 -0.00001 -0.00002 0.00006 0.00004 -2.14325 D37 2.14471 0.00001 0.00003 0.00009 0.00011 2.14482 D38 2.15318 -0.00002 -0.00003 -0.00012 -0.00015 2.15303 D39 0.00912 -0.00003 -0.00006 -0.00013 -0.00019 0.00893 D40 -1.98607 -0.00001 -0.00001 -0.00011 -0.00011 -1.98619 D41 -2.15170 0.00002 0.00004 0.00024 0.00028 -2.15142 D42 1.98742 0.00001 0.00001 0.00023 0.00024 1.98766 D43 -0.00777 0.00003 0.00006 0.00026 0.00032 -0.00745 Item Value Threshold Converged? Maximum Force 0.001004 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.004547 0.001800 NO RMS Displacement 0.000883 0.001200 YES Predicted change in Energy=-6.200861D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407956 2.007648 -0.001633 2 6 0 0.741354 0.853139 -0.000929 3 1 0 0.882507 2.963286 -0.002472 4 1 0 -0.348977 0.830432 -0.001079 5 6 0 1.385177 -0.493559 0.000049 6 1 0 1.014487 -1.057837 -0.883754 7 1 0 1.014530 -1.056596 0.884651 8 6 0 2.920939 -0.523591 -0.000026 9 1 0 3.252904 -1.109388 -0.881504 10 1 0 3.252960 -1.109564 0.881318 11 6 0 3.689963 0.808301 0.000130 12 1 0 4.364201 0.813271 -0.880632 13 1 0 4.362483 0.814123 0.882195 14 6 0 2.896146 2.123349 -0.001304 15 1 0 3.199279 2.725404 -0.885920 16 1 0 3.198708 2.726913 0.882488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333135 0.000000 3 H 1.090569 2.114863 0.000000 4 H 2.114864 1.090568 2.462847 0.000000 5 C 2.501311 1.492684 3.493202 2.181799 0.000000 6 H 3.214056 2.122689 4.118678 2.490725 1.112172 7 H 3.214012 2.122726 4.118721 2.490892 1.112166 8 C 2.948947 2.577979 4.039000 3.539171 1.536055 9 H 3.727455 3.306782 4.793554 4.184686 2.155176 10 H 3.728357 3.307374 4.794605 4.185231 2.155159 11 C 2.577982 2.948950 3.539178 4.039000 2.647050 12 H 3.307349 3.728335 4.185203 4.794575 3.370161 13 H 3.306793 3.727466 4.184707 4.793568 3.369356 14 C 1.492681 2.501311 2.181797 3.493201 3.021793 15 H 2.122728 3.214028 2.490884 4.118735 3.799688 16 H 2.122688 3.214038 2.490746 4.118664 3.799873 6 7 8 9 10 6 H 0.000000 7 H 1.768405 0.000000 8 C 2.168168 2.168213 0.000000 9 H 2.239012 2.851739 1.109217 0.000000 10 H 2.851125 2.239059 1.109220 1.762823 0.000000 11 C 3.379629 3.379077 1.537964 2.155419 2.155381 12 H 3.836879 4.222905 2.155382 2.220720 2.834893 13 H 4.222781 3.835151 2.155421 2.835788 2.220723 14 C 3.799908 3.799664 2.647056 3.369364 3.370172 15 H 4.368779 4.712916 3.379090 3.835170 4.222912 16 H 4.713254 4.368705 3.379610 4.222773 3.836860 11 12 13 14 15 11 C 0.000000 12 H 1.109217 0.000000 13 H 1.109214 1.762828 0.000000 14 C 1.536066 2.155158 2.155177 0.000000 15 H 2.168211 2.239045 2.851714 1.112163 0.000000 16 H 2.168170 2.851139 2.239004 1.112170 1.768409 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666590 1.330632 0.000117 2 6 0 0.666545 1.330654 -0.000105 3 1 0 -1.231460 2.263511 0.000268 4 1 0 1.231387 2.263548 -0.000233 5 6 0 1.510893 0.099727 -0.000141 6 1 0 2.184598 0.139064 0.883885 7 1 0 2.184142 0.138733 -0.884520 8 6 0 0.769003 -1.245288 0.000362 9 1 0 1.110010 -1.825225 0.882264 10 1 0 1.110772 -1.826273 -0.880559 11 6 0 -0.768960 -1.245317 -0.000350 12 1 0 -1.110710 -1.826279 0.880588 13 1 0 -1.109951 -1.825277 -0.882239 14 6 0 -1.510900 0.099683 0.000119 15 1 0 -2.184181 0.138656 0.884472 16 1 0 -2.184563 0.138990 -0.883937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5935432 4.4649331 2.3992468 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3777157063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 1\product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.277701497205E-02 A.U. after 8 cycles NFock= 7 Conv=0.50D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147853 -0.000119782 0.000003201 2 6 0.000032104 0.000186332 -0.000003545 3 1 0.000062815 0.000072760 0.000001548 4 1 -0.000032178 -0.000090645 -0.000001525 5 6 -0.000218629 -0.000294969 0.000002609 6 1 0.000065321 0.000084036 0.000052612 7 1 0.000066672 0.000088696 -0.000049350 8 6 0.000171683 -0.000068489 -0.000004103 9 1 -0.000038596 0.000059353 0.000030404 10 1 -0.000035167 0.000053747 -0.000034753 11 6 0.000140211 -0.000109565 0.000004297 12 1 -0.000063040 0.000003097 0.000034292 13 1 -0.000069640 0.000003233 -0.000030186 14 6 0.000150134 0.000330805 -0.000002260 15 1 -0.000043680 -0.000100880 0.000049013 16 1 -0.000040156 -0.000097730 -0.000052254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330805 RMS 0.000102323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106375 RMS 0.000040176 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -7.39D-06 DEPred=-6.20D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 8.17D-03 DXNew= 1.4270D+00 2.4506D-02 Trust test= 1.19D+00 RLast= 8.17D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.02156 Eigenvalues --- 0.03841 0.03939 0.04582 0.04994 0.06042 Eigenvalues --- 0.06148 0.06409 0.06770 0.09561 0.10156 Eigenvalues --- 0.10159 0.10328 0.10668 0.11305 0.12809 Eigenvalues --- 0.12972 0.13348 0.16000 0.21790 0.21997 Eigenvalues --- 0.22003 0.31915 0.33717 0.34172 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37268 0.42740 0.44348 0.46450 0.46502 Eigenvalues --- 0.53786 0.74462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.48837942D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24722 -0.24722 Iteration 1 RMS(Cart)= 0.00029420 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51926 0.00001 -0.00047 0.00029 -0.00018 2.51908 R2 2.06088 0.00003 0.00012 0.00003 0.00014 2.06102 R3 2.82076 0.00010 0.00010 0.00020 0.00030 2.82106 R4 2.06087 0.00003 0.00012 0.00003 0.00015 2.06102 R5 2.82076 0.00009 0.00010 0.00020 0.00030 2.82106 R6 2.10170 -0.00011 -0.00038 -0.00008 -0.00046 2.10124 R7 2.10169 -0.00011 -0.00038 -0.00008 -0.00046 2.10123 R8 2.90272 0.00008 0.00007 0.00022 0.00030 2.90302 R9 2.09612 -0.00007 -0.00025 -0.00003 -0.00029 2.09583 R10 2.09612 -0.00007 -0.00025 -0.00003 -0.00028 2.09584 R11 2.90633 -0.00003 -0.00002 -0.00002 -0.00004 2.90629 R12 2.09612 -0.00007 -0.00025 -0.00003 -0.00028 2.09584 R13 2.09611 -0.00007 -0.00025 -0.00003 -0.00028 2.09583 R14 2.90274 0.00008 0.00007 0.00022 0.00028 2.90303 R15 2.10168 -0.00011 -0.00038 -0.00008 -0.00046 2.10123 R16 2.10170 -0.00011 -0.00038 -0.00008 -0.00046 2.10124 A1 2.11524 0.00009 0.00068 0.00019 0.00087 2.11611 A2 2.17201 0.00000 0.00008 0.00001 0.00010 2.17211 A3 1.99593 -0.00009 -0.00076 -0.00020 -0.00097 1.99496 A4 2.11525 0.00009 0.00068 0.00019 0.00086 2.11611 A5 2.17201 0.00000 0.00009 0.00002 0.00010 2.17211 A6 1.99593 -0.00009 -0.00076 -0.00020 -0.00097 1.99496 A7 1.88964 0.00001 0.00020 -0.00016 0.00004 1.88967 A8 1.88969 0.00001 0.00019 -0.00016 0.00003 1.88972 A9 2.03630 -0.00002 -0.00008 -0.00009 -0.00018 2.03613 A10 1.83810 0.00003 0.00019 0.00046 0.00065 1.83875 A11 1.89999 -0.00001 -0.00023 0.00001 -0.00022 1.89977 A12 1.90006 -0.00001 -0.00023 0.00001 -0.00022 1.89984 A13 1.88555 -0.00001 0.00000 -0.00011 -0.00011 1.88544 A14 1.88553 -0.00001 0.00000 -0.00012 -0.00012 1.88541 A15 2.07487 0.00002 0.00000 0.00008 0.00007 2.07495 A16 1.83677 0.00002 0.00009 0.00027 0.00036 1.83713 A17 1.88366 -0.00001 -0.00004 -0.00004 -0.00007 1.88359 A18 1.88361 -0.00001 -0.00004 -0.00004 -0.00008 1.88353 A19 1.88361 -0.00001 -0.00004 -0.00004 -0.00008 1.88353 A20 1.88367 -0.00001 -0.00004 -0.00004 -0.00008 1.88359 A21 2.07487 0.00002 0.00000 0.00008 0.00008 2.07495 A22 1.83679 0.00002 0.00009 0.00026 0.00035 1.83714 A23 1.88552 -0.00001 0.00000 -0.00012 -0.00011 1.88540 A24 1.88554 -0.00001 0.00000 -0.00011 -0.00011 1.88544 A25 2.03630 -0.00002 -0.00008 -0.00009 -0.00017 2.03613 A26 1.88970 0.00001 0.00019 -0.00017 0.00002 1.88972 A27 1.88964 0.00001 0.00019 -0.00016 0.00003 1.88967 A28 1.90005 -0.00001 -0.00023 0.00001 -0.00022 1.89983 A29 1.89998 -0.00001 -0.00023 0.00001 -0.00022 1.89977 A30 1.83811 0.00003 0.00019 0.00045 0.00064 1.83875 D1 -0.00010 0.00000 0.00001 0.00001 0.00002 -0.00008 D2 3.14145 0.00000 0.00001 0.00002 0.00003 3.14147 D3 3.14144 0.00000 0.00001 0.00001 0.00002 3.14147 D4 -0.00020 0.00000 0.00001 0.00002 0.00003 -0.00016 D5 -0.00014 0.00000 -0.00001 -0.00003 -0.00005 -0.00019 D6 2.14931 -0.00002 -0.00022 -0.00022 -0.00044 2.14887 D7 -2.14946 0.00002 0.00019 0.00014 0.00034 -2.14912 D8 3.14140 0.00000 -0.00001 -0.00003 -0.00004 3.14136 D9 -0.99233 -0.00002 -0.00022 -0.00022 -0.00043 -0.99276 D10 0.99208 0.00002 0.00020 0.00015 0.00034 0.99243 D11 -2.14952 0.00002 0.00020 0.00014 0.00034 -2.14918 D12 2.14927 -0.00002 -0.00022 -0.00023 -0.00045 2.14882 D13 -0.00019 0.00000 -0.00001 -0.00004 -0.00005 -0.00025 D14 0.99203 0.00002 0.00020 0.00015 0.00035 0.99237 D15 -0.99237 -0.00002 -0.00022 -0.00022 -0.00044 -0.99281 D16 3.14135 0.00000 -0.00001 -0.00003 -0.00004 3.14131 D17 -2.15138 0.00001 0.00007 0.00016 0.00023 -2.15115 D18 2.15308 0.00000 -0.00004 -0.00003 -0.00007 2.15301 D19 0.00090 0.00000 0.00002 0.00007 0.00009 0.00099 D20 -0.00741 -0.00001 0.00008 -0.00011 -0.00003 -0.00744 D21 -1.98613 -0.00002 -0.00003 -0.00030 -0.00033 -1.98646 D22 2.14487 -0.00001 0.00003 -0.00020 -0.00017 2.14470 D23 1.98771 0.00002 0.00006 0.00044 0.00050 1.98821 D24 0.00898 0.00001 -0.00005 0.00025 0.00020 0.00918 D25 -2.14320 0.00002 0.00001 0.00035 0.00036 -2.14284 D26 -2.15435 0.00001 0.00002 0.00005 0.00006 -2.15429 D27 2.15197 -0.00001 -0.00005 -0.00022 -0.00027 2.15170 D28 -0.00123 0.00000 -0.00002 -0.00009 -0.00011 -0.00134 D29 -0.00114 0.00000 -0.00002 -0.00008 -0.00010 -0.00124 D30 -1.97801 -0.00002 -0.00009 -0.00034 -0.00043 -1.97844 D31 2.15198 -0.00001 -0.00006 -0.00022 -0.00027 2.15171 D32 1.97571 0.00002 0.00005 0.00019 0.00024 1.97595 D33 -0.00116 0.00000 -0.00001 -0.00007 -0.00009 -0.00125 D34 -2.15436 0.00001 0.00002 0.00005 0.00007 -2.15429 D35 0.00085 0.00000 0.00002 0.00007 0.00009 0.00094 D36 -2.14325 0.00002 0.00001 0.00035 0.00036 -2.14289 D37 2.14482 -0.00001 0.00003 -0.00020 -0.00017 2.14465 D38 2.15303 0.00000 -0.00004 -0.00003 -0.00007 2.15296 D39 0.00893 0.00001 -0.00005 0.00025 0.00020 0.00913 D40 -1.98619 -0.00002 -0.00003 -0.00030 -0.00033 -1.98652 D41 -2.15142 0.00001 0.00007 0.00016 0.00023 -2.15120 D42 1.98766 0.00002 0.00006 0.00044 0.00050 1.98816 D43 -0.00745 -0.00001 0.00008 -0.00011 -0.00003 -0.00749 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001606 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-4.746694D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3331 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0906 -DE/DX = 0.0 ! ! R3 R(1,14) 1.4927 -DE/DX = 0.0001 ! ! R4 R(2,4) 1.0906 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4927 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.1122 -DE/DX = -0.0001 ! ! R7 R(5,7) 1.1122 -DE/DX = -0.0001 ! ! R8 R(5,8) 1.5361 -DE/DX = 0.0001 ! ! R9 R(8,9) 1.1092 -DE/DX = -0.0001 ! ! R10 R(8,10) 1.1092 -DE/DX = -0.0001 ! ! R11 R(8,11) 1.538 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1092 -DE/DX = -0.0001 ! ! R13 R(11,13) 1.1092 -DE/DX = -0.0001 ! ! R14 R(11,14) 1.5361 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.1122 -DE/DX = -0.0001 ! ! R16 R(14,16) 1.1122 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 121.1945 -DE/DX = 0.0001 ! ! A2 A(2,1,14) 124.4473 -DE/DX = 0.0 ! ! A3 A(3,1,14) 114.3583 -DE/DX = -0.0001 ! ! A4 A(1,2,4) 121.1947 -DE/DX = 0.0001 ! ! A5 A(1,2,5) 124.447 -DE/DX = 0.0 ! ! A6 A(4,2,5) 114.3583 -DE/DX = -0.0001 ! ! A7 A(2,5,6) 108.2681 -DE/DX = 0.0 ! ! A8 A(2,5,7) 108.2714 -DE/DX = 0.0 ! ! A9 A(2,5,8) 116.6716 -DE/DX = 0.0 ! ! A10 A(6,5,7) 105.3153 -DE/DX = 0.0 ! ! A11 A(6,5,8) 108.8615 -DE/DX = 0.0 ! ! A12 A(7,5,8) 108.8653 -DE/DX = 0.0 ! ! A13 A(5,8,9) 108.0343 -DE/DX = 0.0 ! ! A14 A(5,8,10) 108.0327 -DE/DX = 0.0 ! ! A15 A(5,8,11) 118.8815 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.2394 -DE/DX = 0.0 ! ! A17 A(9,8,11) 107.926 -DE/DX = 0.0 ! ! A18 A(10,8,11) 107.923 -DE/DX = 0.0 ! ! A19 A(8,11,12) 107.9232 -DE/DX = 0.0 ! ! A20 A(8,11,13) 107.9263 -DE/DX = 0.0 ! ! A21 A(8,11,14) 118.8813 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.2403 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.0322 -DE/DX = 0.0 ! ! A24 A(13,11,14) 108.0338 -DE/DX = 0.0 ! ! A25 A(1,14,11) 116.6713 -DE/DX = 0.0 ! ! A26 A(1,14,15) 108.2719 -DE/DX = 0.0 ! ! A27 A(1,14,16) 108.2684 -DE/DX = 0.0 ! ! A28 A(11,14,15) 108.8646 -DE/DX = 0.0 ! ! A29 A(11,14,16) 108.861 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.316 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0057 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.9916 -DE/DX = 0.0 ! ! D3 D(14,1,2,4) 179.9915 -DE/DX = 0.0 ! ! D4 D(14,1,2,5) -0.0113 -DE/DX = 0.0 ! ! D5 D(2,1,14,11) -0.0082 -DE/DX = 0.0 ! ! D6 D(2,1,14,15) 123.1464 -DE/DX = 0.0 ! ! D7 D(2,1,14,16) -123.1551 -DE/DX = 0.0 ! ! D8 D(3,1,14,11) 179.9892 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) -56.8563 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 56.8422 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -123.1585 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 123.1441 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) -0.0111 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) 56.8389 -DE/DX = 0.0 ! ! D15 D(4,2,5,7) -56.8585 -DE/DX = 0.0 ! ! D16 D(4,2,5,8) 179.9864 -DE/DX = 0.0 ! ! D17 D(2,5,8,9) -123.2649 -DE/DX = 0.0 ! ! D18 D(2,5,8,10) 123.3626 -DE/DX = 0.0 ! ! D19 D(2,5,8,11) 0.0516 -DE/DX = 0.0 ! ! D20 D(6,5,8,9) -0.4244 -DE/DX = 0.0 ! ! D21 D(6,5,8,10) -113.7968 -DE/DX = 0.0 ! ! D22 D(6,5,8,11) 122.8921 -DE/DX = 0.0 ! ! D23 D(7,5,8,9) 113.8871 -DE/DX = 0.0 ! ! D24 D(7,5,8,10) 0.5147 -DE/DX = 0.0 ! ! D25 D(7,5,8,11) -122.7964 -DE/DX = 0.0 ! ! D26 D(5,8,11,12) -123.4351 -DE/DX = 0.0 ! ! D27 D(5,8,11,13) 123.2987 -DE/DX = 0.0 ! ! D28 D(5,8,11,14) -0.0707 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -0.0652 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -113.3314 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 123.2992 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 113.1997 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -0.0665 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -123.4358 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 0.0488 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -122.7991 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 122.8892 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 123.3595 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 0.5115 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -113.8001 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -123.2675 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 113.8845 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -0.4271 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407956 2.007648 -0.001633 2 6 0 0.741354 0.853139 -0.000929 3 1 0 0.882507 2.963286 -0.002472 4 1 0 -0.348977 0.830432 -0.001079 5 6 0 1.385177 -0.493559 0.000049 6 1 0 1.014487 -1.057837 -0.883754 7 1 0 1.014530 -1.056596 0.884651 8 6 0 2.920939 -0.523591 -0.000026 9 1 0 3.252904 -1.109388 -0.881504 10 1 0 3.252960 -1.109564 0.881318 11 6 0 3.689963 0.808301 0.000130 12 1 0 4.364201 0.813271 -0.880632 13 1 0 4.362483 0.814123 0.882195 14 6 0 2.896146 2.123349 -0.001304 15 1 0 3.199279 2.725404 -0.885920 16 1 0 3.198708 2.726913 0.882488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333135 0.000000 3 H 1.090569 2.114863 0.000000 4 H 2.114864 1.090568 2.462847 0.000000 5 C 2.501311 1.492684 3.493202 2.181799 0.000000 6 H 3.214056 2.122689 4.118678 2.490725 1.112172 7 H 3.214012 2.122726 4.118721 2.490892 1.112166 8 C 2.948947 2.577979 4.039000 3.539171 1.536055 9 H 3.727455 3.306782 4.793554 4.184686 2.155176 10 H 3.728357 3.307374 4.794605 4.185231 2.155159 11 C 2.577982 2.948950 3.539178 4.039000 2.647050 12 H 3.307349 3.728335 4.185203 4.794575 3.370161 13 H 3.306793 3.727466 4.184707 4.793568 3.369356 14 C 1.492681 2.501311 2.181797 3.493201 3.021793 15 H 2.122728 3.214028 2.490884 4.118735 3.799688 16 H 2.122688 3.214038 2.490746 4.118664 3.799873 6 7 8 9 10 6 H 0.000000 7 H 1.768405 0.000000 8 C 2.168168 2.168213 0.000000 9 H 2.239012 2.851739 1.109217 0.000000 10 H 2.851125 2.239059 1.109220 1.762823 0.000000 11 C 3.379629 3.379077 1.537964 2.155419 2.155381 12 H 3.836879 4.222905 2.155382 2.220720 2.834893 13 H 4.222781 3.835151 2.155421 2.835788 2.220723 14 C 3.799908 3.799664 2.647056 3.369364 3.370172 15 H 4.368779 4.712916 3.379090 3.835170 4.222912 16 H 4.713254 4.368705 3.379610 4.222773 3.836860 11 12 13 14 15 11 C 0.000000 12 H 1.109217 0.000000 13 H 1.109214 1.762828 0.000000 14 C 1.536066 2.155158 2.155177 0.000000 15 H 2.168211 2.239045 2.851714 1.112163 0.000000 16 H 2.168170 2.851139 2.239004 1.112170 1.768409 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666590 1.330632 0.000117 2 6 0 0.666545 1.330654 -0.000105 3 1 0 -1.231460 2.263511 0.000268 4 1 0 1.231387 2.263548 -0.000233 5 6 0 1.510893 0.099727 -0.000141 6 1 0 2.184598 0.139064 0.883885 7 1 0 2.184142 0.138733 -0.884520 8 6 0 0.769003 -1.245288 0.000362 9 1 0 1.110010 -1.825225 0.882264 10 1 0 1.110772 -1.826273 -0.880559 11 6 0 -0.768960 -1.245317 -0.000350 12 1 0 -1.110710 -1.826279 0.880588 13 1 0 -1.109951 -1.825277 -0.882239 14 6 0 -1.510900 0.099683 0.000119 15 1 0 -2.184181 0.138656 0.884472 16 1 0 -2.184563 0.138990 -0.883937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5935432 4.4649331 2.3992468 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.06304 -0.95788 -0.95141 -0.79781 -0.76837 Alpha occ. eigenvalues -- -0.60934 -0.59932 -0.59513 -0.52397 -0.52042 Alpha occ. eigenvalues -- -0.48187 -0.47443 -0.46800 -0.41898 -0.40548 Alpha occ. eigenvalues -- -0.40070 -0.34293 Alpha virt. eigenvalues -- 0.05766 0.14962 0.15518 0.17286 0.17299 Alpha virt. eigenvalues -- 0.18918 0.19565 0.20807 0.22100 0.22307 Alpha virt. eigenvalues -- 0.22938 0.23374 0.23846 0.23860 0.24169 Alpha virt. eigenvalues -- 0.24272 0.24712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154612 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154612 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.868296 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.868296 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.251572 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864988 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.864985 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.241434 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877052 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877060 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.241434 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877060 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877053 0.000000 0.000000 0.000000 14 C 0.000000 4.251573 0.000000 0.000000 15 H 0.000000 0.000000 0.864985 0.000000 16 H 0.000000 0.000000 0.000000 0.864988 Mulliken charges: 1 1 C -0.154612 2 C -0.154612 3 H 0.131704 4 H 0.131704 5 C -0.251572 6 H 0.135012 7 H 0.135015 8 C -0.241434 9 H 0.122948 10 H 0.122940 11 C -0.241434 12 H 0.122940 13 H 0.122947 14 C -0.251573 15 H 0.135015 16 H 0.135012 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022907 2 C -0.022907 5 C 0.018454 8 C 0.004453 11 C 0.004453 14 C 0.018454 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4587 Z= 0.0000 Tot= 0.4587 N-N= 1.453777157063D+02 E-N=-2.488513851721D+02 KE=-2.114030633621D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C6H10|CAB14|12-Nov-2016|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine||Ti tle Card Required||0,1|C,1.4079561367,2.007647916,-0.0016329783|C,0.74 13543491,0.8531390817,-0.0009294483|H,0.8825065215,2.9632856364,-0.002 4715699|H,-0.3489767353,0.8304324029,-0.0010793612|C,1.3851773241,-0.4 935592638,0.0000485776|H,1.0144872624,-1.05783722,-0.883753553|H,1.014 5295243,-1.0565961014,0.8846513373|C,2.9209391707,-0.5235909205,-0.000 0261465|H,3.2529044112,-1.1093881937,-0.8815043761|H,3.2529597225,-1.1 095635084,0.8813182742|C,3.6899628092,0.8083006123,0.0001297211|H,4.36 42010631,0.813270766,-0.8806317958|H,4.362482753,0.8141225731,0.882195 313|C,2.8961457604,2.1233485172,-0.0013038068|H,3.1992791175,2.7254039 284,-0.8859199748|H,3.1987080299,2.7269129338,0.8824881975||Version=EM 64W-G09RevD.01|State=1-A|HF=0.002777|RMSD=5.017e-009|RMSF=1.023e-004|D ipole=0.1562705,-0.0902334,0.0000976|PG=C01 [X(C6H10)]||@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 12 14:16:08 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Third Year TS\Exercise 1\product minimum.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4079561367,2.007647916,-0.0016329783 C,0,0.7413543491,0.8531390817,-0.0009294483 H,0,0.8825065215,2.9632856364,-0.0024715699 H,0,-0.3489767353,0.8304324029,-0.0010793612 C,0,1.3851773241,-0.4935592638,0.0000485776 H,0,1.0144872624,-1.05783722,-0.883753553 H,0,1.0145295243,-1.0565961014,0.8846513373 C,0,2.9209391707,-0.5235909205,-0.0000261465 H,0,3.2529044112,-1.1093881937,-0.8815043761 H,0,3.2529597225,-1.1095635084,0.8813182742 C,0,3.6899628092,0.8083006123,0.0001297211 H,0,4.3642010631,0.813270766,-0.8806317958 H,0,4.362482753,0.8141225731,0.882195313 C,0,2.8961457604,2.1233485172,-0.0013038068 H,0,3.1992791175,2.7254039284,-0.8859199748 H,0,3.1987080299,2.7269129338,0.8824881975 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3331 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0906 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.4927 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0906 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4927 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1122 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.1122 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.5361 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1092 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1092 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.538 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1092 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1092 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5361 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1122 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1122 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.1945 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 124.4473 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 114.3583 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 121.1947 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 124.447 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 114.3583 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 108.2681 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 108.2714 calculate D2E/DX2 analytically ! ! A9 A(2,5,8) 116.6716 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 105.3153 calculate D2E/DX2 analytically ! ! A11 A(6,5,8) 108.8615 calculate D2E/DX2 analytically ! ! A12 A(7,5,8) 108.8653 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 108.0343 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 108.0327 calculate D2E/DX2 analytically ! ! A15 A(5,8,11) 118.8815 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 105.2394 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 107.926 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 107.923 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 107.9232 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 107.9263 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 118.8813 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 105.2403 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 108.0322 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 108.0338 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 116.6713 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 108.2719 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 108.2684 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 108.8646 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 108.861 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.316 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0057 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 179.9916 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,4) 179.9915 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,5) -0.0113 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,11) -0.0082 calculate D2E/DX2 analytically ! ! D6 D(2,1,14,15) 123.1464 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,16) -123.1551 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,11) 179.9892 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,15) -56.8563 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,16) 56.8422 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -123.1585 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 123.1441 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,8) -0.0111 calculate D2E/DX2 analytically ! ! D14 D(4,2,5,6) 56.8389 calculate D2E/DX2 analytically ! ! D15 D(4,2,5,7) -56.8585 calculate D2E/DX2 analytically ! ! D16 D(4,2,5,8) 179.9864 calculate D2E/DX2 analytically ! ! D17 D(2,5,8,9) -123.2649 calculate D2E/DX2 analytically ! ! D18 D(2,5,8,10) 123.3626 calculate D2E/DX2 analytically ! ! D19 D(2,5,8,11) 0.0516 calculate D2E/DX2 analytically ! ! D20 D(6,5,8,9) -0.4244 calculate D2E/DX2 analytically ! ! D21 D(6,5,8,10) -113.7968 calculate D2E/DX2 analytically ! ! D22 D(6,5,8,11) 122.8921 calculate D2E/DX2 analytically ! ! D23 D(7,5,8,9) 113.8871 calculate D2E/DX2 analytically ! ! D24 D(7,5,8,10) 0.5147 calculate D2E/DX2 analytically ! ! D25 D(7,5,8,11) -122.7964 calculate D2E/DX2 analytically ! ! D26 D(5,8,11,12) -123.4351 calculate D2E/DX2 analytically ! ! D27 D(5,8,11,13) 123.2987 calculate D2E/DX2 analytically ! ! D28 D(5,8,11,14) -0.0707 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -0.0652 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -113.3314 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 123.2992 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 113.1997 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -0.0665 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -123.4358 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) 0.0488 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -122.7991 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 122.8892 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) 123.3595 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 0.5115 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -113.8001 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) -123.2675 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 113.8845 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -0.4271 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 1.407956 2.007648 -0.001633 2 6 0 0.741354 0.853139 -0.000929 3 1 0 0.882507 2.963286 -0.002472 4 1 0 -0.348977 0.830432 -0.001079 5 6 0 1.385177 -0.493559 0.000049 6 1 0 1.014487 -1.057837 -0.883754 7 1 0 1.014530 -1.056596 0.884651 8 6 0 2.920939 -0.523591 -0.000026 9 1 0 3.252904 -1.109388 -0.881504 10 1 0 3.252960 -1.109564 0.881318 11 6 0 3.689963 0.808301 0.000130 12 1 0 4.364201 0.813271 -0.880632 13 1 0 4.362483 0.814123 0.882195 14 6 0 2.896146 2.123349 -0.001304 15 1 0 3.199279 2.725404 -0.885920 16 1 0 3.198708 2.726913 0.882488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333135 0.000000 3 H 1.090569 2.114863 0.000000 4 H 2.114864 1.090568 2.462847 0.000000 5 C 2.501311 1.492684 3.493202 2.181799 0.000000 6 H 3.214056 2.122689 4.118678 2.490725 1.112172 7 H 3.214012 2.122726 4.118721 2.490892 1.112166 8 C 2.948947 2.577979 4.039000 3.539171 1.536055 9 H 3.727455 3.306782 4.793554 4.184686 2.155176 10 H 3.728357 3.307374 4.794605 4.185231 2.155159 11 C 2.577982 2.948950 3.539178 4.039000 2.647050 12 H 3.307349 3.728335 4.185203 4.794575 3.370161 13 H 3.306793 3.727466 4.184707 4.793568 3.369356 14 C 1.492681 2.501311 2.181797 3.493201 3.021793 15 H 2.122728 3.214028 2.490884 4.118735 3.799688 16 H 2.122688 3.214038 2.490746 4.118664 3.799873 6 7 8 9 10 6 H 0.000000 7 H 1.768405 0.000000 8 C 2.168168 2.168213 0.000000 9 H 2.239012 2.851739 1.109217 0.000000 10 H 2.851125 2.239059 1.109220 1.762823 0.000000 11 C 3.379629 3.379077 1.537964 2.155419 2.155381 12 H 3.836879 4.222905 2.155382 2.220720 2.834893 13 H 4.222781 3.835151 2.155421 2.835788 2.220723 14 C 3.799908 3.799664 2.647056 3.369364 3.370172 15 H 4.368779 4.712916 3.379090 3.835170 4.222912 16 H 4.713254 4.368705 3.379610 4.222773 3.836860 11 12 13 14 15 11 C 0.000000 12 H 1.109217 0.000000 13 H 1.109214 1.762828 0.000000 14 C 1.536066 2.155158 2.155177 0.000000 15 H 2.168211 2.239045 2.851714 1.112163 0.000000 16 H 2.168170 2.851139 2.239004 1.112170 1.768409 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666590 1.330632 0.000117 2 6 0 0.666545 1.330654 -0.000105 3 1 0 -1.231460 2.263511 0.000268 4 1 0 1.231387 2.263548 -0.000233 5 6 0 1.510893 0.099727 -0.000141 6 1 0 2.184598 0.139064 0.883885 7 1 0 2.184142 0.138733 -0.884520 8 6 0 0.769003 -1.245288 0.000362 9 1 0 1.110010 -1.825225 0.882264 10 1 0 1.110772 -1.826273 -0.880559 11 6 0 -0.768960 -1.245317 -0.000350 12 1 0 -1.110710 -1.826279 0.880588 13 1 0 -1.109951 -1.825277 -0.882239 14 6 0 -1.510900 0.099683 0.000119 15 1 0 -2.184181 0.138656 0.884472 16 1 0 -2.184563 0.138990 -0.883937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5935432 4.4649331 2.3992468 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3777157063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 1\product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.277701497191E-02 A.U. after 2 cycles NFock= 1 Conv=0.62D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.71D-01 Max=3.49D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.68D-02 Max=2.31D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.36D-03 Max=5.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.59D-04 Max=7.47D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.09D-04 Max=5.47D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.86D-05 Max=1.21D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 47 RMS=2.25D-06 Max=1.30D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.79D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.16D-08 Max=1.68D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.86D-09 Max=1.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.06304 -0.95788 -0.95141 -0.79781 -0.76837 Alpha occ. eigenvalues -- -0.60934 -0.59932 -0.59513 -0.52397 -0.52042 Alpha occ. eigenvalues -- -0.48187 -0.47443 -0.46800 -0.41898 -0.40548 Alpha occ. eigenvalues -- -0.40070 -0.34293 Alpha virt. eigenvalues -- 0.05766 0.14962 0.15518 0.17286 0.17299 Alpha virt. eigenvalues -- 0.18918 0.19565 0.20807 0.22100 0.22307 Alpha virt. eigenvalues -- 0.22938 0.23374 0.23846 0.23860 0.24169 Alpha virt. eigenvalues -- 0.24272 0.24712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154612 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154612 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.868296 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.868296 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.251572 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864988 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.864985 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.241434 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877052 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877060 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.241434 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877060 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877053 0.000000 0.000000 0.000000 14 C 0.000000 4.251573 0.000000 0.000000 15 H 0.000000 0.000000 0.864985 0.000000 16 H 0.000000 0.000000 0.000000 0.864988 Mulliken charges: 1 1 C -0.154612 2 C -0.154612 3 H 0.131704 4 H 0.131704 5 C -0.251572 6 H 0.135012 7 H 0.135015 8 C -0.241434 9 H 0.122948 10 H 0.122940 11 C -0.241434 12 H 0.122940 13 H 0.122947 14 C -0.251573 15 H 0.135015 16 H 0.135012 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022907 2 C -0.022907 5 C 0.018454 8 C 0.004453 11 C 0.004453 14 C 0.018454 APT charges: 1 1 C -0.121509 2 C -0.121509 3 H 0.138937 4 H 0.138937 5 C -0.295031 6 H 0.133344 7 H 0.133346 8 C -0.212280 9 H 0.111589 10 H 0.111593 11 C -0.212278 12 H 0.111593 13 H 0.111588 14 C -0.295032 15 H 0.133346 16 H 0.133345 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.017428 2 C 0.017428 5 C -0.028341 8 C 0.010902 11 C 0.010903 14 C -0.028341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4587 Z= 0.0000 Tot= 0.4587 N-N= 1.453777157063D+02 E-N=-2.488513851686D+02 KE=-2.114030633695D+01 Exact polarizability: 60.823 0.000 39.658 -0.005 0.000 28.349 Approx polarizability: 42.688 0.000 26.118 -0.004 0.000 19.786 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -195.3677 -119.9700 -3.0162 -0.1648 -0.0012 0.0594 Low frequencies --- 4.5685 5.6704 316.3854 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.4602227 1.5277550 7.6731067 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -195.3677 -119.9696 316.3851 Red. masses -- 1.5276 1.6812 1.9669 Frc consts -- 0.0344 0.0143 0.1160 IR Inten -- 0.0000 0.6504 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 0.21 2 6 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 -0.21 3 1 0.00 0.00 -0.03 0.00 0.00 0.24 0.00 0.00 0.47 4 1 0.00 0.00 0.03 0.00 0.00 0.24 0.00 0.00 -0.47 5 6 0.00 0.00 0.06 0.00 0.00 -0.14 0.00 0.00 0.03 6 1 -0.14 -0.05 0.17 0.24 -0.01 -0.32 -0.24 0.11 0.21 7 1 0.14 0.05 0.17 -0.24 0.01 -0.32 0.24 -0.11 0.21 8 6 0.00 0.00 -0.14 0.00 0.00 0.06 0.00 0.00 0.03 9 1 0.15 -0.22 -0.34 -0.01 0.13 0.15 -0.03 0.02 0.05 10 1 -0.15 0.22 -0.34 0.01 -0.13 0.15 0.03 -0.02 0.05 11 6 0.00 0.00 0.14 0.00 0.00 0.06 0.00 0.00 -0.03 12 1 0.15 0.22 0.34 0.01 0.13 0.15 -0.03 -0.02 -0.05 13 1 -0.15 -0.22 0.34 -0.01 -0.13 0.15 0.03 0.02 -0.05 14 6 0.00 0.00 -0.06 0.00 0.00 -0.14 0.00 0.00 -0.03 15 1 -0.14 0.05 -0.17 -0.24 -0.01 -0.32 -0.24 -0.11 -0.21 16 1 0.14 -0.05 -0.17 0.24 0.01 -0.32 0.24 0.11 -0.21 4 5 6 A A A Frequencies -- 485.6229 505.5037 686.4173 Red. masses -- 5.2840 5.5306 1.0763 Frc consts -- 0.7342 0.8327 0.2988 IR Inten -- 0.0162 0.4549 97.6607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.23 0.00 0.19 -0.20 0.00 0.00 0.00 -0.01 2 6 0.01 -0.23 0.00 0.19 0.20 0.00 0.00 0.00 -0.01 3 1 0.17 -0.11 0.00 0.05 -0.27 0.00 0.00 0.00 0.31 4 1 -0.17 -0.11 0.00 0.05 0.27 0.00 0.00 0.00 0.31 5 6 0.32 0.01 0.00 0.05 0.15 0.00 0.00 0.00 -0.04 6 1 0.32 0.03 -0.01 0.06 -0.01 0.00 -0.24 -0.01 0.17 7 1 0.32 0.03 0.01 0.06 -0.01 0.00 0.24 0.01 0.17 8 6 0.04 0.20 0.00 -0.23 0.23 0.00 0.00 0.00 -0.04 9 1 -0.08 0.14 0.01 -0.18 0.28 0.02 -0.14 0.24 0.19 10 1 -0.08 0.14 -0.01 -0.18 0.28 -0.02 0.14 -0.23 0.19 11 6 -0.04 0.20 0.00 -0.23 -0.23 0.00 0.00 0.00 -0.04 12 1 0.08 0.14 0.01 -0.18 -0.28 -0.02 0.14 0.24 0.19 13 1 0.08 0.14 -0.01 -0.18 -0.28 0.02 -0.14 -0.24 0.19 14 6 -0.32 0.01 0.00 0.05 -0.15 0.00 0.00 0.00 -0.04 15 1 -0.32 0.03 -0.01 0.06 0.01 0.00 0.24 -0.01 0.17 16 1 -0.32 0.03 0.01 0.06 0.01 0.00 -0.24 0.01 0.17 7 8 9 A A A Frequencies -- 762.4541 780.1615 819.6428 Red. masses -- 1.1934 1.2849 4.9384 Frc consts -- 0.4088 0.4608 1.9547 IR Inten -- 7.8123 0.0000 0.8663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.03 -0.14 0.27 0.00 2 6 0.00 0.00 -0.05 0.00 0.00 -0.03 -0.14 -0.27 0.00 3 1 0.00 0.00 0.51 0.00 0.00 0.26 -0.05 0.28 0.00 4 1 0.00 0.00 0.51 0.00 0.00 -0.26 -0.05 -0.28 0.00 5 6 0.00 0.00 -0.03 0.00 0.00 0.09 0.22 -0.01 0.00 6 1 -0.08 0.11 0.03 0.31 0.07 -0.18 0.25 0.04 -0.03 7 1 0.08 -0.11 0.03 -0.31 -0.07 -0.18 0.25 0.04 0.03 8 6 0.00 0.00 0.07 0.00 0.00 0.06 -0.09 0.18 0.00 9 1 0.19 -0.19 -0.16 0.02 -0.24 -0.13 -0.11 0.20 0.03 10 1 -0.19 0.19 -0.16 -0.02 0.24 -0.13 -0.11 0.21 -0.03 11 6 0.00 0.00 0.07 0.00 0.00 -0.06 -0.09 -0.18 0.00 12 1 -0.19 -0.19 -0.16 0.02 0.24 0.13 -0.11 -0.21 -0.03 13 1 0.19 0.19 -0.16 -0.02 -0.24 0.13 -0.11 -0.20 0.03 14 6 0.00 0.00 -0.03 0.00 0.00 -0.09 0.22 0.01 0.00 15 1 0.08 0.11 0.03 0.31 -0.07 0.18 0.25 -0.04 0.03 16 1 -0.08 -0.11 0.03 -0.31 0.07 0.18 0.25 -0.04 -0.03 10 11 12 A A A Frequencies -- 922.7217 947.4141 948.5426 Red. masses -- 4.7031 1.6172 1.3272 Frc consts -- 2.3593 0.8552 0.7036 IR Inten -- 2.6987 1.3837 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 0.00 0.00 0.00 0.09 0.00 0.00 -0.10 2 6 0.02 0.13 0.00 0.00 0.00 0.09 0.00 0.00 0.10 3 1 0.06 0.18 0.00 0.00 0.00 -0.39 0.00 0.00 0.62 4 1 -0.06 0.18 0.00 0.00 0.00 -0.39 0.00 0.00 -0.62 5 6 0.21 0.09 0.00 0.00 0.00 -0.13 0.00 0.00 0.02 6 1 0.19 0.19 -0.02 -0.29 -0.03 0.14 0.02 -0.15 0.01 7 1 0.19 0.19 0.02 0.29 0.03 0.14 -0.02 0.15 0.01 8 6 0.19 -0.25 0.00 0.00 0.00 0.05 0.00 0.00 -0.06 9 1 0.21 -0.17 -0.01 0.23 -0.01 -0.06 -0.03 0.15 0.07 10 1 0.21 -0.17 0.01 -0.23 0.01 -0.06 0.03 -0.15 0.07 11 6 -0.19 -0.25 0.00 0.00 0.00 0.05 0.00 0.00 0.06 12 1 -0.21 -0.17 -0.01 -0.23 -0.01 -0.06 -0.03 -0.15 -0.07 13 1 -0.21 -0.17 0.01 0.23 0.01 -0.06 0.03 0.15 -0.07 14 6 -0.21 0.09 0.00 0.00 0.00 -0.13 0.00 0.00 -0.02 15 1 -0.19 0.19 -0.02 0.29 -0.03 0.14 0.02 0.15 -0.01 16 1 -0.19 0.19 0.02 -0.29 0.03 0.14 -0.02 -0.15 -0.01 13 14 15 A A A Frequencies -- 1002.2090 1041.5463 1051.7637 Red. masses -- 2.3160 2.2985 2.0829 Frc consts -- 1.3706 1.4691 1.3575 IR Inten -- 20.0076 11.2031 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.09 0.00 -0.05 0.16 0.00 0.00 0.00 0.12 2 6 0.07 -0.09 0.00 0.05 0.16 0.00 0.00 0.00 -0.12 3 1 0.39 0.27 0.00 -0.26 0.01 0.00 0.00 0.00 -0.24 4 1 0.39 -0.27 0.00 0.26 0.01 0.00 0.00 0.00 0.24 5 6 -0.16 -0.03 0.00 0.11 -0.11 0.00 0.00 0.00 0.13 6 1 -0.12 0.00 0.01 0.13 -0.36 -0.03 0.24 -0.18 -0.10 7 1 -0.12 0.00 -0.01 0.13 -0.36 0.03 -0.24 0.18 -0.10 8 6 0.05 0.13 0.00 -0.09 0.02 0.00 0.00 0.00 -0.14 9 1 0.23 0.20 0.00 -0.18 -0.09 -0.01 -0.12 0.26 0.12 10 1 0.23 0.20 0.00 -0.18 -0.09 0.01 0.12 -0.26 0.12 11 6 0.05 -0.13 0.00 0.09 0.02 0.00 0.00 0.00 0.14 12 1 0.23 -0.20 0.00 0.18 -0.09 -0.01 -0.12 -0.26 -0.12 13 1 0.23 -0.20 0.00 0.18 -0.09 0.01 0.12 0.26 -0.12 14 6 -0.16 0.03 0.00 -0.11 -0.11 0.00 0.00 0.00 -0.13 15 1 -0.12 0.00 -0.01 -0.13 -0.36 -0.03 0.24 0.18 0.10 16 1 -0.12 0.00 0.01 -0.13 -0.36 0.03 -0.24 -0.18 0.10 16 17 18 A A A Frequencies -- 1149.3750 1152.5719 1185.3635 Red. masses -- 1.0548 1.0584 1.3901 Frc consts -- 0.8210 0.8284 1.1508 IR Inten -- 0.0072 0.0000 1.7394 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 -0.01 0.00 2 6 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 -0.01 0.00 3 1 0.00 0.00 0.08 0.00 0.00 0.01 0.54 0.33 0.00 4 1 0.00 0.00 0.08 0.00 0.00 -0.01 -0.54 0.33 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.03 0.02 0.06 0.00 6 1 0.02 -0.47 0.01 0.04 0.36 -0.01 -0.01 -0.19 0.02 7 1 -0.02 0.47 0.01 -0.04 -0.36 -0.01 -0.01 -0.19 -0.02 8 6 0.00 0.00 0.02 0.00 0.00 -0.02 -0.11 -0.04 0.00 9 1 0.13 0.06 0.00 0.27 0.21 0.02 0.04 0.00 -0.02 10 1 -0.13 -0.06 0.00 -0.27 -0.21 0.02 0.04 0.00 0.02 11 6 0.00 0.00 0.02 0.00 0.00 0.02 0.11 -0.04 0.00 12 1 -0.13 0.06 0.00 0.27 -0.21 -0.02 -0.04 0.00 -0.02 13 1 0.13 -0.06 0.00 -0.27 0.21 -0.02 -0.04 0.00 0.02 14 6 0.00 0.00 0.01 0.00 0.00 -0.03 -0.02 0.06 0.00 15 1 -0.02 -0.47 0.01 0.04 -0.36 0.01 0.01 -0.19 0.02 16 1 0.02 0.47 0.01 -0.04 0.36 0.01 0.01 -0.19 -0.02 19 20 21 A A A Frequencies -- 1190.3767 1191.6657 1204.8536 Red. masses -- 1.1463 1.1124 1.2365 Frc consts -- 0.9570 0.9307 1.0576 IR Inten -- 0.0000 0.0001 1.3646 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 0.00 -0.03 -0.03 0.00 2 6 0.00 0.00 -0.03 0.00 0.00 0.00 -0.03 0.03 0.00 3 1 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.29 -0.18 0.00 4 1 0.00 0.00 0.01 0.00 0.00 -0.02 -0.29 0.18 0.00 5 6 0.00 0.00 0.01 0.00 0.00 -0.05 -0.01 -0.07 0.00 6 1 0.01 -0.30 0.02 -0.07 -0.14 0.02 0.08 -0.38 -0.05 7 1 -0.01 0.30 0.02 0.07 0.14 0.02 0.08 -0.38 0.05 8 6 0.00 0.00 0.07 0.00 0.00 0.05 0.02 0.06 0.00 9 1 0.38 0.10 -0.02 -0.37 -0.29 -0.01 0.16 0.04 -0.05 10 1 -0.38 -0.10 -0.02 0.37 0.29 -0.01 0.16 0.04 0.05 11 6 0.00 0.00 -0.07 0.00 0.00 0.05 0.02 -0.06 0.00 12 1 0.38 -0.10 0.02 0.37 -0.29 -0.01 0.16 -0.04 0.05 13 1 -0.38 0.10 0.02 -0.37 0.29 -0.01 0.16 -0.04 -0.05 14 6 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.01 0.07 0.00 15 1 0.01 0.30 -0.02 0.07 -0.14 0.02 0.08 0.38 0.05 16 1 -0.01 -0.30 -0.02 -0.07 0.14 0.02 0.08 0.38 -0.05 22 23 24 A A A Frequencies -- 1243.5412 1255.4732 1262.9826 Red. masses -- 1.0662 1.1255 1.1252 Frc consts -- 0.9715 1.0452 1.0575 IR Inten -- 0.0344 34.3664 1.1505 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 1 0.11 0.07 0.00 -0.03 -0.01 0.00 0.21 0.14 0.00 4 1 -0.11 0.07 0.00 -0.03 0.01 0.00 -0.21 0.14 0.00 5 6 0.04 -0.02 0.00 0.06 -0.01 0.00 -0.06 -0.03 0.00 6 1 -0.25 0.17 0.20 -0.35 -0.03 0.30 0.24 0.11 -0.22 7 1 -0.25 0.17 -0.20 -0.35 -0.03 -0.30 0.24 0.11 0.22 8 6 0.00 0.02 0.00 -0.01 0.03 0.00 0.04 0.00 0.00 9 1 -0.23 -0.23 -0.07 0.09 -0.11 -0.13 -0.29 -0.08 0.07 10 1 -0.23 -0.23 0.07 0.09 -0.11 0.13 -0.29 -0.08 -0.07 11 6 0.00 0.02 0.00 -0.01 -0.03 0.00 -0.04 0.00 0.00 12 1 0.23 -0.23 -0.07 0.09 0.11 0.13 0.29 -0.08 0.07 13 1 0.23 -0.23 0.07 0.09 0.11 -0.13 0.29 -0.08 -0.07 14 6 -0.04 -0.02 0.00 0.06 0.01 0.00 0.06 -0.03 0.00 15 1 0.25 0.17 0.20 -0.35 0.03 -0.30 -0.24 0.11 -0.22 16 1 0.25 0.17 -0.20 -0.35 0.03 0.30 -0.24 0.11 0.22 25 26 27 A A A Frequencies -- 1270.9383 1280.3330 1307.1623 Red. masses -- 1.0818 1.0836 2.3420 Frc consts -- 1.0295 1.0466 2.3578 IR Inten -- 29.1980 23.0570 3.5050 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 -0.01 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 3 1 0.06 0.03 0.00 0.01 0.01 0.00 0.30 0.21 0.00 4 1 0.06 -0.03 0.00 -0.01 0.01 0.00 -0.30 0.21 0.00 5 6 -0.02 0.01 0.00 0.02 0.00 0.00 -0.04 -0.07 0.00 6 1 0.14 0.10 -0.12 -0.12 -0.03 0.10 -0.12 -0.34 0.09 7 1 0.14 0.10 0.12 -0.12 -0.03 -0.10 -0.12 -0.34 -0.09 8 6 -0.04 0.04 0.00 0.02 -0.05 0.00 0.21 0.09 0.00 9 1 0.13 -0.32 -0.28 -0.21 0.30 0.30 0.11 0.00 -0.04 10 1 0.13 -0.32 0.29 -0.21 0.30 -0.30 0.11 0.00 0.04 11 6 -0.04 -0.04 0.00 -0.02 -0.05 0.00 -0.21 0.09 0.00 12 1 0.13 0.32 0.29 0.21 0.30 0.30 -0.11 0.00 -0.04 13 1 0.13 0.32 -0.28 0.21 0.30 -0.30 -0.11 0.00 0.04 14 6 -0.02 -0.01 0.00 -0.02 0.00 0.00 0.04 -0.07 0.00 15 1 0.14 -0.10 0.12 0.12 -0.03 0.10 0.12 -0.34 0.09 16 1 0.14 -0.10 -0.12 0.12 -0.03 -0.10 0.12 -0.34 -0.09 28 29 30 A A A Frequencies -- 1324.1416 1342.7532 1367.5167 Red. masses -- 2.0688 1.5014 1.7728 Frc consts -- 2.1372 1.5949 1.9533 IR Inten -- 6.9539 7.4712 26.6461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.08 -0.09 0.00 0.01 -0.05 0.00 2 6 -0.02 -0.03 0.00 -0.08 0.09 0.00 -0.01 -0.05 0.00 3 1 0.26 0.18 0.00 0.41 0.24 0.00 -0.22 -0.18 0.00 4 1 0.26 -0.18 0.00 0.41 -0.24 0.00 0.22 -0.18 0.00 5 6 0.02 0.18 0.00 0.02 -0.01 0.00 -0.02 0.17 0.00 6 1 0.03 -0.35 0.00 0.01 -0.19 0.01 0.01 -0.31 0.00 7 1 0.03 -0.35 0.00 0.01 -0.19 -0.01 0.01 -0.31 0.00 8 6 -0.06 -0.10 0.00 0.07 0.06 0.00 0.04 -0.02 0.00 9 1 0.22 0.05 -0.04 -0.27 -0.13 0.01 -0.24 -0.19 -0.03 10 1 0.22 0.05 0.04 -0.27 -0.13 -0.01 -0.24 -0.19 0.03 11 6 -0.06 0.10 0.00 0.07 -0.06 0.00 -0.04 -0.02 0.00 12 1 0.22 -0.05 0.04 -0.27 0.13 -0.01 0.24 -0.19 -0.03 13 1 0.22 -0.05 -0.04 -0.27 0.13 0.01 0.24 -0.19 0.03 14 6 0.02 -0.18 0.00 0.02 0.01 0.00 0.02 0.17 0.00 15 1 0.03 0.35 0.00 0.01 0.19 -0.01 -0.01 -0.31 0.00 16 1 0.03 0.35 0.00 0.01 0.19 0.01 -0.01 -0.31 0.00 31 32 33 A A A Frequencies -- 1380.0488 1827.2680 2644.2989 Red. masses -- 1.9619 9.3353 1.0743 Frc consts -- 2.2015 18.3647 4.4260 IR Inten -- 1.2598 0.9997 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.12 0.00 0.61 0.08 0.00 0.00 0.00 0.00 2 6 0.08 -0.12 0.00 -0.61 0.08 0.00 0.00 0.00 0.00 3 1 -0.29 -0.15 0.00 0.10 -0.22 0.00 0.00 0.00 0.00 4 1 -0.29 0.15 0.00 -0.10 -0.22 0.00 0.00 0.00 0.00 5 6 -0.06 0.11 0.00 0.06 -0.04 0.00 0.00 0.00 -0.03 6 1 -0.03 -0.16 0.01 0.03 -0.15 -0.07 0.18 0.01 0.22 7 1 -0.03 -0.16 -0.01 0.03 -0.15 0.07 -0.18 -0.01 0.22 8 6 0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.05 9 1 -0.32 -0.21 -0.01 0.02 0.02 0.00 -0.13 0.23 -0.32 10 1 -0.32 -0.21 0.01 0.02 0.02 0.00 0.13 -0.23 -0.32 11 6 0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 12 1 -0.32 0.21 0.01 -0.02 0.02 0.00 -0.13 -0.23 0.32 13 1 -0.32 0.21 -0.01 -0.02 0.02 0.00 0.13 0.23 0.32 14 6 -0.06 -0.11 0.00 -0.06 -0.04 0.00 0.00 0.00 0.03 15 1 -0.03 0.16 -0.01 -0.03 -0.15 -0.07 0.18 -0.01 -0.22 16 1 -0.03 0.16 0.01 -0.03 -0.15 0.07 -0.18 0.01 -0.22 34 35 36 A A A Frequencies -- 2654.5093 2669.2842 2683.4510 Red. masses -- 1.0795 1.0868 1.0943 Frc consts -- 4.4816 4.5626 4.6425 IR Inten -- 15.5290 0.0000 111.4102 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 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.03 6 1 -0.28 -0.01 -0.33 0.27 0.01 0.31 -0.16 -0.01 -0.18 7 1 0.28 0.01 -0.33 -0.27 -0.01 0.31 0.16 0.01 -0.18 8 6 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.05 9 1 0.08 -0.13 0.19 0.09 -0.16 0.22 -0.14 0.24 -0.33 10 1 -0.08 0.13 0.19 -0.09 0.16 0.22 0.14 -0.24 -0.33 11 6 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.05 12 1 -0.08 -0.13 0.19 0.09 0.16 -0.22 0.14 0.24 -0.33 13 1 0.08 0.13 0.19 -0.09 -0.16 -0.22 -0.14 -0.24 -0.33 14 6 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.03 15 1 0.28 -0.01 -0.33 0.27 -0.01 -0.31 0.16 -0.01 -0.18 16 1 -0.28 0.01 -0.33 -0.27 0.01 -0.31 -0.16 0.01 -0.18 37 38 39 A A A Frequencies -- 2730.2526 2732.0633 2733.5545 Red. masses -- 1.0524 1.0504 1.0475 Frc consts -- 4.6219 4.6196 4.6118 IR Inten -- 17.5318 1.0797 42.9432 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 0.05 -0.08 0.00 0.05 -0.08 0.00 0.01 -0.02 0.00 4 1 0.05 0.08 0.00 -0.05 -0.08 0.00 0.01 0.02 0.00 5 6 0.04 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 6 1 -0.25 -0.01 -0.35 0.27 0.01 0.37 -0.15 -0.01 -0.20 7 1 -0.25 -0.01 0.35 0.27 0.01 -0.37 -0.15 -0.01 0.20 8 6 -0.01 0.02 0.00 0.00 -0.02 0.00 0.03 -0.03 0.00 9 1 0.07 -0.12 0.20 -0.05 0.09 -0.14 -0.13 0.22 -0.35 10 1 0.07 -0.13 -0.20 -0.05 0.09 0.14 -0.13 0.22 0.35 11 6 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.03 0.03 0.00 12 1 0.07 0.12 -0.20 0.05 0.09 -0.14 -0.13 -0.22 0.35 13 1 0.07 0.12 0.20 0.05 0.09 0.14 -0.13 -0.22 -0.35 14 6 0.04 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 15 1 -0.25 0.01 0.35 -0.27 0.01 0.37 -0.15 0.01 0.20 16 1 -0.25 0.01 -0.35 -0.27 0.01 -0.37 -0.15 0.01 -0.20 40 41 42 A A A Frequencies -- 2736.9464 2742.8900 2756.6580 Red. masses -- 1.0438 1.0663 1.0764 Frc consts -- 4.6069 4.7265 4.8192 IR Inten -- 30.0183 80.8145 48.6852 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.03 -0.04 0.00 0.03 -0.05 0.00 2 6 0.00 0.01 0.00 0.03 0.04 0.00 -0.03 -0.05 0.00 3 1 0.03 -0.06 0.00 -0.37 0.59 0.00 -0.37 0.59 0.00 4 1 -0.03 -0.06 0.00 -0.37 -0.59 0.00 0.37 0.59 0.00 5 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 6 1 0.10 0.00 0.14 -0.04 0.00 -0.05 0.05 0.00 0.06 7 1 0.10 0.00 -0.14 -0.04 0.00 0.05 0.05 0.00 -0.06 8 6 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.24 0.38 0.01 -0.01 0.02 0.01 -0.01 0.02 10 1 0.14 -0.24 -0.38 0.01 -0.01 -0.02 0.01 -0.01 -0.02 11 6 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.14 -0.24 0.38 0.01 0.01 -0.02 -0.01 -0.01 0.02 13 1 -0.14 -0.24 -0.38 0.01 0.01 0.02 -0.01 -0.01 -0.02 14 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 15 1 -0.10 0.00 0.14 -0.04 0.00 0.05 -0.05 0.00 0.06 16 1 -0.10 0.00 -0.14 -0.04 0.00 -0.05 -0.05 0.00 -0.06 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 392.88652 404.20342 752.21158 X 1.00000 0.00002 0.00000 Y -0.00002 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22046 0.21428 0.11515 Rotational constants (GHZ): 4.59354 4.46493 2.39925 2 imaginary frequencies ignored. Zero-point vibrational energy 354636.9 (Joules/Mol) 84.76025 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 455.21 698.70 727.31 987.60 1097.00 (Kelvin) 1122.48 1179.28 1327.59 1363.12 1364.74 1441.95 1498.55 1513.25 1653.69 1658.29 1705.47 1712.68 1714.54 1733.51 1789.18 1806.34 1817.15 1828.59 1842.11 1880.71 1905.14 1931.92 1967.55 1985.58 2629.03 3804.55 3819.24 3840.50 3860.88 3928.22 3930.82 3932.97 3937.85 3946.40 3966.21 Zero-point correction= 0.135074 (Hartree/Particle) Thermal correction to Energy= 0.139588 Thermal correction to Enthalpy= 0.140532 Thermal correction to Gibbs Free Energy= 0.107172 Sum of electronic and zero-point Energies= 0.137851 Sum of electronic and thermal Energies= 0.142365 Sum of electronic and thermal Enthalpies= 0.143309 Sum of electronic and thermal Free Energies= 0.109949 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.593 18.199 70.213 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.282 Vibrational 85.815 12.238 4.802 Vibration 1 0.703 1.642 1.329 Vibration 2 0.842 1.282 0.695 Vibration 3 0.861 1.238 0.645 Q Log10(Q) Ln(Q) Total Bot 0.506505D-49 -49.295416 -113.506891 Total V=0 0.682661D+13 12.834205 29.551849 Vib (Bot) 0.140067D-61 -61.853664 -142.423324 Vib (Bot) 1 0.595436D+00 -0.225165 -0.518462 Vib (Bot) 2 0.342731D+00 -0.465046 -1.070809 Vib (Bot) 3 0.323536D+00 -0.490078 -1.128445 Vib (V=0) 0.188781D+01 0.275958 0.635416 Vib (V=0) 1 0.127752D+01 0.106369 0.244924 Vib (V=0) 2 0.110619D+01 0.043829 0.100920 Vib (V=0) 3 0.109555D+01 0.039631 0.091253 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.123723D+06 5.092450 11.725799 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147853 -0.000119781 0.000003202 2 6 0.000032103 0.000186332 -0.000003547 3 1 0.000062815 0.000072760 0.000001547 4 1 -0.000032178 -0.000090646 -0.000001526 5 6 -0.000218629 -0.000294968 0.000002610 6 1 0.000065321 0.000084036 0.000052612 7 1 0.000066673 0.000088696 -0.000049350 8 6 0.000171683 -0.000068489 -0.000004103 9 1 -0.000038596 0.000059353 0.000030404 10 1 -0.000035167 0.000053747 -0.000034752 11 6 0.000140211 -0.000109564 0.000004297 12 1 -0.000063040 0.000003097 0.000034292 13 1 -0.000069640 0.000003233 -0.000030186 14 6 0.000150134 0.000330805 -0.000002259 15 1 -0.000043680 -0.000100880 0.000049013 16 1 -0.000040156 -0.000097730 -0.000052254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330805 RMS 0.000102323 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106375 RMS 0.000040176 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 --- -0.00167 -0.00111 0.00565 0.01632 0.01705 Eigenvalues --- 0.02681 0.02959 0.02988 0.03067 0.03174 Eigenvalues --- 0.03366 0.03382 0.03585 0.07197 0.07393 Eigenvalues --- 0.07750 0.08249 0.08302 0.09116 0.10122 Eigenvalues --- 0.10908 0.10999 0.11037 0.13648 0.15339 Eigenvalues --- 0.15747 0.24575 0.24763 0.25170 0.25185 Eigenvalues --- 0.25193 0.25235 0.25804 0.27169 0.27281 Eigenvalues --- 0.27903 0.34700 0.36810 0.37349 0.40256 Eigenvalues --- 0.43967 0.73620 Eigenvalue 1 is -1.67D-03 should be greater than 0.000000 Eigenvector: D28 D31 D27 D26 D34 1 0.24500 0.23378 0.23378 0.23375 0.23375 D30 D29 D33 D32 D35 1 0.22256 0.22253 0.22253 0.22250 -0.17887 Eigenvalue 2 is -1.11D-03 should be greater than 0.000000 Eigenvector: D13 D5 D12 D6 D11 1 -0.19344 0.19344 -0.18870 0.18870 -0.18869 D7 D23 D42 D24 D20 1 0.18869 0.18259 -0.18258 0.18258 0.18258 Angle between quadratic step and forces= 60.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055799 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51926 0.00001 0.00000 -0.00017 -0.00017 2.51909 R2 2.06088 0.00003 0.00000 0.00011 0.00011 2.06099 R3 2.82076 0.00010 0.00000 0.00044 0.00044 2.82120 R4 2.06087 0.00003 0.00000 0.00011 0.00011 2.06099 R5 2.82076 0.00009 0.00000 0.00044 0.00044 2.82120 R6 2.10170 -0.00011 0.00000 -0.00051 -0.00051 2.10119 R7 2.10169 -0.00011 0.00000 -0.00051 -0.00051 2.10118 R8 2.90272 0.00008 0.00000 0.00048 0.00048 2.90321 R9 2.09612 -0.00007 0.00000 -0.00029 -0.00029 2.09582 R10 2.09612 -0.00007 0.00000 -0.00028 -0.00028 2.09584 R11 2.90633 -0.00003 0.00000 -0.00007 -0.00007 2.90626 R12 2.09612 -0.00007 0.00000 -0.00027 -0.00027 2.09584 R13 2.09611 -0.00007 0.00000 -0.00029 -0.00029 2.09582 R14 2.90274 0.00008 0.00000 0.00046 0.00046 2.90321 R15 2.10168 -0.00011 0.00000 -0.00051 -0.00051 2.10118 R16 2.10170 -0.00011 0.00000 -0.00051 -0.00051 2.10119 A1 2.11524 0.00009 0.00000 0.00083 0.00083 2.11607 A2 2.17201 0.00000 0.00000 0.00012 0.00012 2.17214 A3 1.99593 -0.00009 0.00000 -0.00095 -0.00095 1.99498 A4 2.11525 0.00009 0.00000 0.00082 0.00082 2.11607 A5 2.17201 0.00000 0.00000 0.00013 0.00013 2.17214 A6 1.99593 -0.00009 0.00000 -0.00095 -0.00095 1.99498 A7 1.88964 0.00001 0.00000 -0.00011 -0.00011 1.88952 A8 1.88969 0.00001 0.00000 -0.00012 -0.00012 1.88957 A9 2.03630 -0.00002 0.00000 -0.00023 -0.00023 2.03607 A10 1.83810 0.00003 0.00000 0.00118 0.00118 1.83928 A11 1.89999 -0.00001 0.00000 -0.00029 -0.00029 1.89970 A12 1.90006 -0.00001 0.00000 -0.00026 -0.00026 1.89980 A13 1.88555 -0.00001 0.00000 -0.00024 -0.00024 1.88531 A14 1.88553 -0.00001 0.00000 -0.00030 -0.00030 1.88523 A15 2.07487 0.00002 0.00000 0.00010 0.00010 2.07497 A16 1.83677 0.00002 0.00000 0.00062 0.00062 1.83740 A17 1.88366 -0.00001 0.00000 -0.00002 -0.00002 1.88365 A18 1.88361 -0.00001 0.00000 -0.00008 -0.00008 1.88353 A19 1.88361 -0.00001 0.00000 -0.00009 -0.00009 1.88353 A20 1.88367 -0.00001 0.00000 -0.00002 -0.00002 1.88365 A21 2.07487 0.00002 0.00000 0.00011 0.00011 2.07497 A22 1.83679 0.00002 0.00000 0.00061 0.00061 1.83740 A23 1.88552 -0.00001 0.00000 -0.00029 -0.00029 1.88523 A24 1.88554 -0.00001 0.00000 -0.00023 -0.00023 1.88531 A25 2.03630 -0.00002 0.00000 -0.00023 -0.00023 2.03607 A26 1.88970 0.00001 0.00000 -0.00013 -0.00013 1.88957 A27 1.88964 0.00001 0.00000 -0.00012 -0.00012 1.88952 A28 1.90005 -0.00001 0.00000 -0.00025 -0.00025 1.89979 A29 1.89998 -0.00001 0.00000 -0.00028 -0.00028 1.89970 A30 1.83811 0.00003 0.00000 0.00117 0.00117 1.83928 D1 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 D2 3.14145 0.00000 0.00000 0.00003 0.00003 3.14148 D3 3.14144 0.00000 0.00000 0.00002 0.00002 3.14147 D4 -0.00020 0.00000 0.00000 0.00004 0.00004 -0.00016 D5 -0.00014 0.00000 0.00000 -0.00030 -0.00030 -0.00044 D6 2.14931 -0.00002 0.00000 -0.00090 -0.00090 2.14841 D7 -2.14946 0.00002 0.00000 0.00034 0.00034 -2.14912 D8 3.14140 0.00000 0.00000 -0.00029 -0.00029 3.14112 D9 -0.99233 -0.00002 0.00000 -0.00089 -0.00089 -0.99322 D10 0.99208 0.00002 0.00000 0.00035 0.00035 0.99243 D11 -2.14952 0.00002 0.00000 0.00030 0.00030 -2.14922 D12 2.14927 -0.00002 0.00000 -0.00097 -0.00097 2.14830 D13 -0.00019 0.00000 0.00000 -0.00035 -0.00035 -0.00054 D14 0.99203 0.00002 0.00000 0.00031 0.00031 0.99234 D15 -0.99237 -0.00002 0.00000 -0.00095 -0.00095 -0.99332 D16 3.14135 0.00000 0.00000 -0.00033 -0.00033 3.14102 D17 -2.15138 0.00001 0.00000 0.00107 0.00107 -2.15031 D18 2.15308 0.00000 0.00000 0.00061 0.00061 2.15370 D19 0.00090 0.00000 0.00000 0.00091 0.00091 0.00181 D20 -0.00741 -0.00001 0.00000 0.00051 0.00051 -0.00690 D21 -1.98613 -0.00002 0.00000 0.00005 0.00005 -1.98608 D22 2.14487 -0.00001 0.00000 0.00035 0.00035 2.14522 D23 1.98771 0.00002 0.00000 0.00162 0.00162 1.98932 D24 0.00898 0.00001 0.00000 0.00116 0.00116 0.01014 D25 -2.14320 0.00002 0.00000 0.00146 0.00146 -2.14174 D26 -2.15435 0.00001 0.00000 -0.00079 -0.00079 -2.15514 D27 2.15197 -0.00001 0.00000 -0.00144 -0.00144 2.15053 D28 -0.00123 0.00000 0.00000 -0.00118 -0.00118 -0.00241 D29 -0.00114 0.00000 0.00000 -0.00105 -0.00105 -0.00219 D30 -1.97801 -0.00002 0.00000 -0.00171 -0.00171 -1.97971 D31 2.15198 -0.00001 0.00000 -0.00145 -0.00145 2.15053 D32 1.97571 0.00002 0.00000 -0.00038 -0.00038 1.97533 D33 -0.00116 0.00000 0.00000 -0.00103 -0.00103 -0.00219 D34 -2.15436 0.00001 0.00000 -0.00077 -0.00077 -2.15514 D35 0.00085 0.00000 0.00000 0.00086 0.00086 0.00171 D36 -2.14325 0.00002 0.00000 0.00141 0.00141 -2.14184 D37 2.14482 -0.00001 0.00000 0.00030 0.00030 2.14513 D38 2.15303 0.00000 0.00000 0.00057 0.00057 2.15360 D39 0.00893 0.00001 0.00000 0.00111 0.00111 0.01004 D40 -1.98619 -0.00002 0.00000 0.00001 0.00001 -1.98618 D41 -2.15142 0.00001 0.00000 0.00102 0.00102 -2.15041 D42 1.98766 0.00002 0.00000 0.00156 0.00156 1.98922 D43 -0.00745 -0.00001 0.00000 0.00046 0.00046 -0.00700 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001637 0.001800 YES RMS Displacement 0.000558 0.001200 YES Predicted change in Energy=-6.489959D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3331 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0906 -DE/DX = 0.0 ! ! R3 R(1,14) 1.4927 -DE/DX = 0.0001 ! ! R4 R(2,4) 1.0906 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4927 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.1122 -DE/DX = -0.0001 ! ! R7 R(5,7) 1.1122 -DE/DX = -0.0001 ! ! R8 R(5,8) 1.5361 -DE/DX = 0.0001 ! ! R9 R(8,9) 1.1092 -DE/DX = -0.0001 ! ! R10 R(8,10) 1.1092 -DE/DX = -0.0001 ! ! R11 R(8,11) 1.538 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1092 -DE/DX = -0.0001 ! ! R13 R(11,13) 1.1092 -DE/DX = -0.0001 ! ! R14 R(11,14) 1.5361 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.1122 -DE/DX = -0.0001 ! ! R16 R(14,16) 1.1122 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 121.1945 -DE/DX = 0.0001 ! ! A2 A(2,1,14) 124.4473 -DE/DX = 0.0 ! ! A3 A(3,1,14) 114.3583 -DE/DX = -0.0001 ! ! A4 A(1,2,4) 121.1947 -DE/DX = 0.0001 ! ! A5 A(1,2,5) 124.447 -DE/DX = 0.0 ! ! A6 A(4,2,5) 114.3583 -DE/DX = -0.0001 ! ! A7 A(2,5,6) 108.2681 -DE/DX = 0.0 ! ! A8 A(2,5,7) 108.2714 -DE/DX = 0.0 ! ! A9 A(2,5,8) 116.6716 -DE/DX = 0.0 ! ! A10 A(6,5,7) 105.3153 -DE/DX = 0.0 ! ! A11 A(6,5,8) 108.8615 -DE/DX = 0.0 ! ! A12 A(7,5,8) 108.8653 -DE/DX = 0.0 ! ! A13 A(5,8,9) 108.0343 -DE/DX = 0.0 ! ! A14 A(5,8,10) 108.0327 -DE/DX = 0.0 ! ! A15 A(5,8,11) 118.8815 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.2394 -DE/DX = 0.0 ! ! A17 A(9,8,11) 107.926 -DE/DX = 0.0 ! ! A18 A(10,8,11) 107.923 -DE/DX = 0.0 ! ! A19 A(8,11,12) 107.9232 -DE/DX = 0.0 ! ! A20 A(8,11,13) 107.9263 -DE/DX = 0.0 ! ! A21 A(8,11,14) 118.8813 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.2403 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.0322 -DE/DX = 0.0 ! ! A24 A(13,11,14) 108.0338 -DE/DX = 0.0 ! ! A25 A(1,14,11) 116.6713 -DE/DX = 0.0 ! ! A26 A(1,14,15) 108.2719 -DE/DX = 0.0 ! ! A27 A(1,14,16) 108.2684 -DE/DX = 0.0 ! ! A28 A(11,14,15) 108.8646 -DE/DX = 0.0 ! ! A29 A(11,14,16) 108.861 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.316 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0057 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.9916 -DE/DX = 0.0 ! ! D3 D(14,1,2,4) 179.9915 -DE/DX = 0.0 ! ! D4 D(14,1,2,5) -0.0113 -DE/DX = 0.0 ! ! D5 D(2,1,14,11) -0.0082 -DE/DX = 0.0 ! ! D6 D(2,1,14,15) 123.1464 -DE/DX = 0.0 ! ! D7 D(2,1,14,16) -123.1551 -DE/DX = 0.0 ! ! D8 D(3,1,14,11) 179.9892 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) -56.8563 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 56.8422 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -123.1585 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 123.1441 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) -0.0111 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) 56.8389 -DE/DX = 0.0 ! ! D15 D(4,2,5,7) -56.8585 -DE/DX = 0.0 ! ! D16 D(4,2,5,8) 179.9864 -DE/DX = 0.0 ! ! D17 D(2,5,8,9) -123.2649 -DE/DX = 0.0 ! ! D18 D(2,5,8,10) 123.3626 -DE/DX = 0.0 ! ! D19 D(2,5,8,11) 0.0516 -DE/DX = 0.0 ! ! D20 D(6,5,8,9) -0.4244 -DE/DX = 0.0 ! ! D21 D(6,5,8,10) -113.7968 -DE/DX = 0.0 ! ! D22 D(6,5,8,11) 122.8921 -DE/DX = 0.0 ! ! D23 D(7,5,8,9) 113.8871 -DE/DX = 0.0 ! ! D24 D(7,5,8,10) 0.5147 -DE/DX = 0.0 ! ! D25 D(7,5,8,11) -122.7964 -DE/DX = 0.0 ! ! D26 D(5,8,11,12) -123.4351 -DE/DX = 0.0 ! ! D27 D(5,8,11,13) 123.2987 -DE/DX = 0.0 ! ! D28 D(5,8,11,14) -0.0707 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -0.0652 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -113.3314 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 123.2992 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 113.1997 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -0.0665 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -123.4358 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 0.0488 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -122.7991 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 122.8892 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 123.3595 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 0.5115 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -113.8001 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -123.2675 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 113.8845 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -0.4271 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C6H10|CAB14|12-Nov-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.4079561367,2.007647916,-0.0016329783|C,0.74135 43491,0.8531390817,-0.0009294483|H,0.8825065215,2.9632856364,-0.002471 5699|H,-0.3489767353,0.8304324029,-0.0010793612|C,1.3851773241,-0.4935 592638,0.0000485776|H,1.0144872624,-1.05783722,-0.883753553|H,1.014529 5243,-1.0565961014,0.8846513373|C,2.9209391707,-0.5235909205,-0.000026 1465|H,3.2529044112,-1.1093881937,-0.8815043761|H,3.2529597225,-1.1095 635084,0.8813182742|C,3.6899628092,0.8083006123,0.0001297211|H,4.36420 10631,0.813270766,-0.8806317958|H,4.362482753,0.8141225731,0.882195313 |C,2.8961457604,2.1233485172,-0.0013038068|H,3.1992791175,2.7254039284 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ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 12 14:16:13 2016.