Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1152. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xw6613\Desktop\XW.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt am1 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 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=700000,71=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; 1/14=-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=700000,71=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; 1/14=-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 -0.32333 -0.56582 0. C -1.19649 0.14673 -0.79941 H -0.03064 -0.19706 0.99498 H -0.20793 -1.64934 -0.14153 H -1.7824 -0.379 -1.57026 C -1.20037 1.54436 -0.79923 C -0.33124 2.26213 0.00029 H -1.7896 2.06681 -1.56987 H -0.22116 3.3462 -0.14207 H -0.03642 1.89575 0.99556 C 1.51469 0.16105 -0.76375 H 1.36114 -0.38943 -1.70336 H 2.0615 -0.38729 0.01784 C 1.51059 1.54418 -0.76504 H 2.05419 2.09728 0.01539 H 1.35238 2.0922 -1.70528 Add virtual bond connecting atoms C11 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C7 Dist= 4.01D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3817 estimate D2E/DX2 ! ! R2 R(1,3) 1.1007 estimate D2E/DX2 ! ! R3 R(1,4) 1.0988 estimate D2E/DX2 ! ! R4 R(1,11) 2.119 estimate D2E/DX2 ! ! R5 R(2,5) 1.1018 estimate D2E/DX2 ! ! R6 R(2,6) 1.3976 estimate D2E/DX2 ! ! R7 R(6,7) 1.382 estimate D2E/DX2 ! ! R8 R(6,8) 1.1018 estimate D2E/DX2 ! ! R9 R(7,9) 1.0989 estimate D2E/DX2 ! ! R10 R(7,10) 1.1008 estimate D2E/DX2 ! ! R11 R(7,14) 2.1198 estimate D2E/DX2 ! ! R12 R(11,12) 1.0998 estimate D2E/DX2 ! ! R13 R(11,13) 1.1003 estimate D2E/DX2 ! ! R14 R(11,14) 1.3831 estimate D2E/DX2 ! ! R15 R(14,15) 1.1002 estimate D2E/DX2 ! ! R16 R(14,16) 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.2139 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0241 estimate D2E/DX2 ! ! A3 A(2,1,11) 99.3647 estimate D2E/DX2 ! ! A4 A(3,1,4) 114.7623 estimate D2E/DX2 ! ! A5 A(3,1,11) 88.8679 estimate D2E/DX2 ! ! A6 A(4,1,11) 101.5801 estimate D2E/DX2 ! ! A7 A(1,2,5) 119.6545 estimate D2E/DX2 ! ! A8 A(1,2,6) 121.156 estimate D2E/DX2 ! ! A9 A(5,2,6) 118.4102 estimate D2E/DX2 ! ! A10 A(2,6,7) 121.1787 estimate D2E/DX2 ! ! A11 A(2,6,8) 118.3958 estimate D2E/DX2 ! ! A12 A(7,6,8) 119.6495 estimate D2E/DX2 ! ! A13 A(6,7,9) 120.0284 estimate D2E/DX2 ! ! A14 A(6,7,10) 121.2425 estimate D2E/DX2 ! ! A15 A(6,7,14) 99.3033 estimate D2E/DX2 ! ! A16 A(9,7,10) 114.7484 estimate D2E/DX2 ! ! A17 A(9,7,14) 101.5547 estimate D2E/DX2 ! ! A18 A(10,7,14) 88.9115 estimate D2E/DX2 ! ! A19 A(1,11,12) 90.8674 estimate D2E/DX2 ! ! A20 A(1,11,13) 90.2344 estimate D2E/DX2 ! ! A21 A(1,11,14) 109.9249 estimate D2E/DX2 ! ! A22 A(12,11,13) 115.2688 estimate D2E/DX2 ! ! A23 A(12,11,14) 119.9554 estimate D2E/DX2 ! ! A24 A(13,11,14) 120.0336 estimate D2E/DX2 ! ! A25 A(7,14,11) 109.9335 estimate D2E/DX2 ! ! A26 A(7,14,15) 90.1683 estimate D2E/DX2 ! ! A27 A(7,14,16) 90.8544 estimate D2E/DX2 ! ! A28 A(11,14,15) 120.0384 estimate D2E/DX2 ! ! A29 A(11,14,16) 119.9695 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.2796 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -155.6809 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 34.5907 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.6446 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -169.0838 estimate D2E/DX2 ! ! D5 D(11,1,2,5) 109.9306 estimate D2E/DX2 ! ! D6 D(11,1,2,6) -59.7977 estimate D2E/DX2 ! ! D7 D(2,1,11,12) -70.6504 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 174.0735 estimate D2E/DX2 ! ! D9 D(2,1,11,14) 51.8067 estimate D2E/DX2 ! ! D10 D(3,1,11,12) 167.8779 estimate D2E/DX2 ! ! D11 D(3,1,11,13) 52.6018 estimate D2E/DX2 ! ! D12 D(3,1,11,14) -69.665 estimate D2E/DX2 ! ! D13 D(4,1,11,12) 52.8163 estimate D2E/DX2 ! ! D14 D(4,1,11,13) -62.4598 estimate D2E/DX2 ! ! D15 D(4,1,11,14) 175.2734 estimate D2E/DX2 ! ! D16 D(1,2,6,7) 0.001 estimate D2E/DX2 ! ! D17 D(1,2,6,8) 169.8741 estimate D2E/DX2 ! ! D18 D(5,2,6,7) -169.8518 estimate D2E/DX2 ! ! D19 D(5,2,6,8) 0.0213 estimate D2E/DX2 ! ! D20 D(2,6,7,9) 169.0049 estimate D2E/DX2 ! ! D21 D(2,6,7,10) -34.6191 estimate D2E/DX2 ! ! D22 D(2,6,7,14) 59.7891 estimate D2E/DX2 ! ! D23 D(8,6,7,9) -0.7432 estimate D2E/DX2 ! ! D24 D(8,6,7,10) 155.6328 estimate D2E/DX2 ! ! D25 D(8,6,7,14) -109.959 estimate D2E/DX2 ! ! D26 D(6,7,14,11) -51.9274 estimate D2E/DX2 ! ! D27 D(6,7,14,15) -174.173 estimate D2E/DX2 ! ! D28 D(6,7,14,16) 70.5415 estimate D2E/DX2 ! ! D29 D(9,7,14,11) -175.3686 estimate D2E/DX2 ! ! D30 D(9,7,14,15) 62.3858 estimate D2E/DX2 ! ! D31 D(9,7,14,16) -52.8996 estimate D2E/DX2 ! ! D32 D(10,7,14,11) 69.5765 estimate D2E/DX2 ! ! D33 D(10,7,14,15) -52.6691 estimate D2E/DX2 ! ! D34 D(10,7,14,16) -167.9546 estimate D2E/DX2 ! ! D35 D(1,11,14,7) 0.083 estimate D2E/DX2 ! ! D36 D(1,11,14,15) 102.3995 estimate D2E/DX2 ! ! D37 D(1,11,14,16) -103.0631 estimate D2E/DX2 ! ! D38 D(12,11,14,7) 103.2323 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -154.4511 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 0.0863 estimate D2E/DX2 ! ! D41 D(13,11,14,7) -102.3086 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 0.008 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 154.5454 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 -0.323326 -0.565820 0.000000 2 6 0 -1.196487 0.146728 -0.799410 3 1 0 -0.030641 -0.197061 0.994980 4 1 0 -0.207929 -1.649344 -0.141532 5 1 0 -1.782405 -0.379005 -1.570259 6 6 0 -1.200371 1.544363 -0.799229 7 6 0 -0.331241 2.262128 0.000288 8 1 0 -1.789597 2.066812 -1.569866 9 1 0 -0.221156 3.346200 -0.142068 10 1 0 -0.036422 1.895753 0.995564 11 6 0 1.514694 0.161046 -0.763752 12 1 0 1.361141 -0.389426 -1.703362 13 1 0 2.061504 -0.387290 0.017841 14 6 0 1.510586 1.544184 -0.765041 15 1 0 2.054193 2.097281 0.015392 16 1 0 1.352381 2.092197 -1.705280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381735 0.000000 3 H 1.100742 2.167308 0.000000 4 H 1.098805 2.153120 1.852624 0.000000 5 H 2.151633 1.101773 3.111628 2.476691 0.000000 6 C 2.420919 1.397640 2.760437 3.408412 2.152346 7 C 2.827959 2.421381 2.669716 3.915984 3.398246 8 H 3.397820 2.152232 3.846750 4.283880 2.445828 9 H 3.915932 3.408811 3.726107 4.995562 4.284201 10 H 2.670731 2.761661 2.092822 3.726944 3.847912 11 C 2.118955 2.711453 2.368425 2.575286 3.437000 12 H 2.402080 2.765149 3.042221 2.547290 3.146380 13 H 2.391570 3.401114 2.316907 2.601635 4.159058 14 C 2.898385 3.046688 2.916331 3.679766 3.897540 15 H 3.570006 3.877561 3.251174 4.379386 4.833815 16 H 3.575056 3.331993 3.800639 4.344998 3.993990 6 7 8 9 10 6 C 0.000000 7 C 1.381955 0.000000 8 H 1.101826 2.151821 0.000000 9 H 2.153448 1.098907 2.476984 0.000000 10 H 2.167841 1.100783 3.111963 1.852601 0.000000 11 C 3.047360 2.899272 3.898731 3.680336 2.917252 12 H 3.334418 3.577334 3.997259 4.346976 3.802555 13 H 3.877978 3.570007 4.834709 4.378933 3.251080 14 C 2.711173 2.119787 3.436872 2.575711 2.369929 15 H 3.400222 2.391171 4.157967 2.600347 2.317762 16 H 2.763620 2.402586 3.144997 2.547974 3.043341 11 12 13 14 15 11 C 0.000000 12 H 1.099757 0.000000 13 H 1.100255 1.858239 0.000000 14 C 1.383145 2.154444 2.155692 0.000000 15 H 2.155720 3.101314 2.484583 1.100227 0.000000 16 H 2.154568 2.481639 3.101589 1.099726 1.858300 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 0.379939 1.414774 0.512423 2 6 0 1.253100 0.702226 -0.286987 3 1 0 0.087254 1.046015 1.507403 4 1 0 0.264542 2.498298 0.370891 5 1 0 1.839018 1.227959 -1.057836 6 6 0 1.256984 -0.695409 -0.286806 7 6 0 0.387854 -1.413174 0.512711 8 1 0 1.846210 -1.217858 -1.057443 9 1 0 0.277769 -2.497246 0.370355 10 1 0 0.093035 -1.046799 1.507987 11 6 0 -1.458081 0.687908 -0.251329 12 1 0 -1.304528 1.238380 -1.190939 13 1 0 -2.004891 1.236244 0.530264 14 6 0 -1.453973 -0.695230 -0.252618 15 1 0 -1.997580 -1.248327 0.527815 16 1 0 -1.295768 -1.243243 -1.192857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765950 3.8579737 2.4543564 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 142.1994390320 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(RAM1) = 0.111655385298 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 1.0052 ********************************************************************** 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 -- -1.36474 -1.17067 -1.10548 -0.89138 -0.80925 Alpha occ. eigenvalues -- -0.68411 -0.61839 -0.58395 -0.53125 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46892 -0.45567 -0.43859 -0.42478 Alpha occ. eigenvalues -- -0.32496 -0.32393 Alpha virt. eigenvalues -- 0.02317 0.03374 0.10684 0.15322 0.15512 Alpha virt. eigenvalues -- 0.16106 0.16359 0.16854 0.16978 0.18786 Alpha virt. eigenvalues -- 0.18948 0.19150 0.20519 0.20545 0.20736 Alpha virt. eigenvalues -- 0.21906 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169097 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165194 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.890087 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.897576 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878495 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165060 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169230 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878530 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897572 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890044 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212163 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892075 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 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 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 0.895325 0.000000 0.000000 0.000000 14 C 0.000000 4.212214 0.000000 0.000000 15 H 0.000000 0.000000 0.895285 0.000000 16 H 0.000000 0.000000 0.000000 0.892054 Mulliken charges: 1 1 C -0.169097 2 C -0.165194 3 H 0.109913 4 H 0.102424 5 H 0.121505 6 C -0.165060 7 C -0.169230 8 H 0.121470 9 H 0.102428 10 H 0.109956 11 C -0.212163 12 H 0.107925 13 H 0.104675 14 C -0.212214 15 H 0.104715 16 H 0.107946 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043240 2 C -0.043689 6 C -0.043590 7 C 0.043154 11 C 0.000437 14 C 0.000447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5469 Y= -0.0021 Z= 0.1260 Tot= 0.5612 N-N= 1.421994390320D+02 E-N=-2.403674381767D+02 KE=-2.140058010598D+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 0.000145488 -0.000058494 0.000071032 2 6 -0.000049007 0.000248688 -0.000051215 3 1 0.000020945 -0.000049487 0.000054146 4 1 -0.000036136 -0.000053182 0.000011389 5 1 -0.000032116 0.000007999 -0.000020575 6 6 0.000034878 -0.000032547 0.000066604 7 6 0.000027884 -0.000081133 -0.000133904 8 1 0.000014262 -0.000002522 -0.000007562 9 1 -0.000090045 -0.000020278 0.000019585 10 1 0.000023833 0.000016806 -0.000035526 11 6 0.000033658 0.000261559 -0.000099595 12 1 -0.000005232 -0.000007520 0.000069549 13 1 -0.000053147 0.000074669 -0.000002203 14 6 -0.000025233 -0.000234082 0.000003435 15 1 -0.000033844 -0.000069287 -0.000003164 16 1 0.000023811 -0.000001191 0.000058006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261559 RMS 0.000080301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289634 RMS 0.000049715 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00924 0.01460 0.02242 0.02316 0.02504 Eigenvalues --- 0.04019 0.04589 0.04797 0.05061 0.05419 Eigenvalues --- 0.05518 0.06217 0.06930 0.06981 0.07630 Eigenvalues --- 0.07966 0.08066 0.08394 0.08592 0.08839 Eigenvalues --- 0.08984 0.10024 0.11260 0.15698 0.15827 Eigenvalues --- 0.19859 0.20039 0.20976 0.33481 0.33487 Eigenvalues --- 0.33596 0.33600 0.33654 0.33657 0.33709 Eigenvalues --- 0.33712 0.33803 0.33815 0.42206 0.44880 Eigenvalues --- 0.47315 0.48691 RFO step: Lambda=-1.15010530D-06 EMin= 9.23561595D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056018 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61110 0.00018 0.00000 0.00040 0.00040 2.61150 R2 2.08010 0.00004 0.00000 0.00011 0.00011 2.08021 R3 2.07644 0.00005 0.00000 0.00014 0.00014 2.07658 R4 4.00424 -0.00001 0.00000 0.00004 0.00004 4.00429 R5 2.08205 0.00003 0.00000 0.00008 0.00008 2.08213 R6 2.64116 -0.00013 0.00000 -0.00032 -0.00032 2.64084 R7 2.61152 -0.00014 0.00000 -0.00034 -0.00034 2.61118 R8 2.08215 0.00000 0.00000 -0.00001 -0.00001 2.08214 R9 2.07663 -0.00003 0.00000 -0.00009 -0.00009 2.07654 R10 2.08018 -0.00003 0.00000 -0.00009 -0.00009 2.08009 R11 4.00582 -0.00003 0.00000 -0.00054 -0.00054 4.00528 R12 2.07824 -0.00005 0.00000 -0.00016 -0.00016 2.07808 R13 2.07918 -0.00007 0.00000 -0.00019 -0.00019 2.07899 R14 2.61376 -0.00029 0.00000 -0.00057 -0.00057 2.61319 R15 2.07913 -0.00005 0.00000 -0.00016 -0.00016 2.07897 R16 2.07818 -0.00005 0.00000 -0.00016 -0.00016 2.07802 A1 2.11558 0.00001 0.00000 0.00043 0.00043 2.11601 A2 2.09482 0.00001 0.00000 -0.00027 -0.00027 2.09454 A3 1.73424 -0.00006 0.00000 -0.00013 -0.00013 1.73411 A4 2.00298 -0.00003 0.00000 -0.00031 -0.00031 2.00267 A5 1.55104 0.00002 0.00000 0.00006 0.00006 1.55110 A6 1.77291 0.00006 0.00000 0.00051 0.00051 1.77341 A7 2.08837 0.00002 0.00000 -0.00005 -0.00005 2.08832 A8 2.11457 0.00001 0.00000 0.00042 0.00042 2.11499 A9 2.06665 -0.00003 0.00000 -0.00039 -0.00039 2.06626 A10 2.11497 -0.00002 0.00000 0.00009 0.00009 2.11506 A11 2.06640 0.00001 0.00000 -0.00006 -0.00006 2.06634 A12 2.08828 0.00001 0.00000 -0.00007 -0.00007 2.08821 A13 2.09489 -0.00004 0.00000 -0.00037 -0.00037 2.09452 A14 2.11608 0.00001 0.00000 0.00014 0.00014 2.11623 A15 1.73317 0.00002 0.00000 0.00029 0.00029 1.73346 A16 2.00274 0.00001 0.00000 -0.00005 -0.00005 2.00269 A17 1.77246 0.00005 0.00000 0.00077 0.00077 1.77324 A18 1.55180 -0.00004 0.00000 -0.00037 -0.00037 1.55143 A19 1.58593 0.00000 0.00000 -0.00008 -0.00008 1.58585 A20 1.57489 -0.00004 0.00000 -0.00042 -0.00042 1.57446 A21 1.91855 0.00003 0.00000 0.00022 0.00022 1.91877 A22 2.01182 0.00001 0.00000 0.00015 0.00015 2.01197 A23 2.09362 0.00001 0.00000 0.00058 0.00058 2.09420 A24 2.09498 -0.00001 0.00000 -0.00061 -0.00061 2.09437 A25 1.91870 0.00002 0.00000 0.00020 0.00020 1.91891 A26 1.57373 0.00001 0.00000 -0.00015 -0.00015 1.57358 A27 1.58571 -0.00003 0.00000 0.00003 0.00003 1.58574 A28 2.09507 -0.00003 0.00000 -0.00056 -0.00056 2.09450 A29 2.09386 0.00002 0.00000 0.00043 0.00043 2.09430 A30 2.01201 0.00001 0.00000 0.00009 0.00009 2.01210 D1 -2.71714 0.00001 0.00000 0.00052 0.00052 -2.71662 D2 0.60372 0.00000 0.00000 0.00066 0.00066 0.60438 D3 0.01125 -0.00001 0.00000 0.00002 0.00002 0.01126 D4 -2.95107 -0.00002 0.00000 0.00015 0.00015 -2.95091 D5 1.91865 0.00002 0.00000 0.00044 0.00044 1.91909 D6 -1.04367 0.00001 0.00000 0.00058 0.00058 -1.04309 D7 -1.23308 -0.00003 0.00000 -0.00104 -0.00104 -1.23412 D8 3.03816 -0.00004 0.00000 -0.00118 -0.00118 3.03697 D9 0.90420 -0.00001 0.00000 -0.00039 -0.00039 0.90381 D10 2.93002 -0.00004 0.00000 -0.00148 -0.00148 2.92854 D11 0.91807 -0.00004 0.00000 -0.00163 -0.00163 0.91645 D12 -1.21588 -0.00002 0.00000 -0.00083 -0.00083 -1.21672 D13 0.92182 -0.00002 0.00000 -0.00122 -0.00122 0.92060 D14 -1.09013 -0.00003 0.00000 -0.00136 -0.00136 -1.09149 D15 3.05910 0.00000 0.00000 -0.00056 -0.00056 3.05853 D16 0.00002 0.00001 0.00000 -0.00005 -0.00005 -0.00003 D17 2.96486 0.00001 0.00000 -0.00028 -0.00028 2.96459 D18 -2.96447 0.00000 0.00000 0.00006 0.00006 -2.96442 D19 0.00037 0.00000 0.00000 -0.00017 -0.00017 0.00020 D20 2.94969 0.00005 0.00000 0.00062 0.00062 2.95031 D21 -0.60422 0.00001 0.00000 -0.00015 -0.00015 -0.60437 D22 1.04352 -0.00002 0.00000 -0.00038 -0.00038 1.04314 D23 -0.01297 0.00005 0.00000 0.00085 0.00085 -0.01212 D24 2.71631 0.00001 0.00000 0.00008 0.00008 2.71638 D25 -1.91915 -0.00002 0.00000 -0.00015 -0.00015 -1.91929 D26 -0.90630 -0.00001 0.00000 0.00052 0.00052 -0.90579 D27 -3.03989 0.00001 0.00000 0.00114 0.00114 -3.03875 D28 1.23118 0.00000 0.00000 0.00105 0.00105 1.23224 D29 -3.06076 0.00000 0.00000 0.00055 0.00055 -3.06021 D30 1.08884 0.00002 0.00000 0.00118 0.00118 1.09002 D31 -0.92327 0.00002 0.00000 0.00109 0.00109 -0.92218 D32 1.21434 0.00000 0.00000 0.00062 0.00062 1.21496 D33 -0.91925 0.00002 0.00000 0.00125 0.00125 -0.91800 D34 -2.93136 0.00001 0.00000 0.00116 0.00116 -2.93020 D35 0.00145 -0.00005 0.00000 -0.00030 -0.00030 0.00115 D36 1.78721 -0.00003 0.00000 -0.00063 -0.00063 1.78658 D37 -1.79879 -0.00003 0.00000 -0.00069 -0.00069 -1.79948 D38 1.80174 -0.00003 0.00000 0.00004 0.00004 1.80179 D39 -2.69568 -0.00001 0.00000 -0.00029 -0.00029 -2.69597 D40 0.00151 -0.00001 0.00000 -0.00035 -0.00035 0.00115 D41 -1.78562 -0.00001 0.00000 0.00039 0.00039 -1.78523 D42 0.00014 0.00001 0.00000 0.00006 0.00006 0.00020 D43 2.69733 0.00001 0.00000 -0.00001 -0.00001 2.69732 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.002296 0.001800 NO RMS Displacement 0.000560 0.001200 YES Predicted change in Energy=-5.750370D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.323122 -0.566130 -0.000045 2 6 0 -1.196530 0.146933 -0.799088 3 1 0 -0.030055 -0.198276 0.995223 4 1 0 -0.208243 -1.649714 -0.142108 5 1 0 -1.782875 -0.378539 -1.569852 6 6 0 -1.200371 1.544399 -0.799110 7 6 0 -0.331065 2.262272 -0.000194 8 1 0 -1.789729 2.066694 -1.569743 9 1 0 -0.221786 3.346352 -0.142726 10 1 0 -0.035869 1.896331 0.995075 11 6 0 1.514670 0.161276 -0.763893 12 1 0 1.361408 -0.389633 -1.703193 13 1 0 2.061179 -0.386479 0.018172 14 6 0 1.510537 1.544112 -0.765074 15 1 0 2.053866 2.096581 0.015877 16 1 0 1.352917 2.092569 -1.705054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381944 0.000000 3 H 1.100802 2.167806 0.000000 4 H 1.098879 2.153201 1.852552 0.000000 5 H 2.151828 1.101816 3.111990 2.476652 0.000000 6 C 2.421240 1.397471 2.761556 3.408567 2.151987 7 C 2.828413 2.421139 2.671283 3.916485 3.397861 8 H 3.398036 2.152040 3.847804 4.283799 2.445243 9 H 3.916394 3.408403 3.727744 4.996085 4.283515 10 H 2.671421 2.761620 2.094614 3.727913 3.847846 11 C 2.118977 2.711466 2.368532 2.575798 3.437262 12 H 2.401980 2.765566 3.042078 2.547272 3.147129 13 H 2.391129 3.400752 2.315882 2.602255 4.159163 14 C 2.898395 3.046552 2.916845 3.680057 3.897540 15 H 3.569364 3.876902 3.250879 4.379136 4.833357 16 H 3.575590 3.332560 3.801589 4.345654 3.994728 6 7 8 9 10 6 C 0.000000 7 C 1.381774 0.000000 8 H 1.101821 2.151612 0.000000 9 H 2.153021 1.098857 2.476357 0.000000 10 H 2.167723 1.100734 3.111807 1.852490 0.000000 11 C 3.047247 2.898992 3.898597 3.680467 2.916943 12 H 3.334751 3.577327 3.997626 4.347315 3.802455 13 H 3.877364 3.569181 4.834152 4.378567 3.250103 14 C 2.711122 2.119503 3.436908 2.576107 2.369294 15 H 3.399878 2.390734 4.157921 2.601091 2.316446 16 H 2.764147 2.402321 3.145664 2.548045 3.042686 11 12 13 14 15 11 C 0.000000 12 H 1.099671 0.000000 13 H 1.100153 1.858168 0.000000 14 C 1.382843 2.154456 2.154963 0.000000 15 H 2.155036 3.100962 2.483072 1.100143 0.000000 16 H 2.154493 2.482218 3.101101 1.099641 1.858212 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 0.379655 1.415139 0.512406 2 6 0 1.253118 0.702143 -0.286636 3 1 0 0.086616 1.047262 1.507675 4 1 0 0.264692 2.498714 0.370343 5 1 0 1.839422 1.227661 -1.057401 6 6 0 1.257067 -0.695323 -0.286659 7 6 0 0.387816 -1.413262 0.512257 8 1 0 1.846464 -1.217572 -1.057292 9 1 0 0.278621 -2.497351 0.369725 10 1 0 0.092591 -1.047344 1.507527 11 6 0 -1.458081 0.687591 -0.251442 12 1 0 -1.304862 1.238512 -1.190742 13 1 0 -2.004633 1.235304 0.530623 14 6 0 -1.453841 -0.695245 -0.252623 15 1 0 -1.997128 -1.247756 0.528329 16 1 0 -1.296179 -1.243690 -1.192603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766443 3.8583849 2.4542645 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 142.2012807507 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: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\XW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 0.000026 -0.000039 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(RAM1) = 0.111654787958 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0052 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 -0.000015973 0.000047758 -0.000027623 2 6 0.000058959 -0.000048449 0.000041791 3 1 -0.000013300 -0.000013041 -0.000013550 4 1 -0.000027616 -0.000003133 0.000002583 5 1 -0.000008362 -0.000019693 0.000002556 6 6 -0.000053082 -0.000046061 -0.000031846 7 6 0.000091473 0.000042632 0.000014462 8 1 -0.000008422 0.000006625 -0.000016930 9 1 -0.000032995 0.000027703 0.000014353 10 1 0.000018230 -0.000009283 0.000008559 11 6 -0.000009725 -0.000055549 -0.000070676 12 1 -0.000009310 -0.000018421 0.000015673 13 1 0.000007539 -0.000019948 0.000038594 14 6 -0.000029592 0.000073276 -0.000014508 15 1 0.000019340 0.000015603 0.000033944 16 1 0.000012836 0.000019981 0.000002619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091473 RMS 0.000032766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104291 RMS 0.000021462 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.97D-07 DEPred=-5.75D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 5.41D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00919 0.01292 0.02221 0.02319 0.02493 Eigenvalues --- 0.03957 0.04325 0.04619 0.05025 0.05194 Eigenvalues --- 0.05439 0.06219 0.06849 0.06993 0.07533 Eigenvalues --- 0.07890 0.08038 0.08391 0.08432 0.08839 Eigenvalues --- 0.09001 0.10022 0.11261 0.15746 0.15901 Eigenvalues --- 0.19711 0.20195 0.20968 0.33382 0.33486 Eigenvalues --- 0.33597 0.33607 0.33620 0.33657 0.33711 Eigenvalues --- 0.33785 0.33797 0.34527 0.42284 0.45931 Eigenvalues --- 0.48317 0.62863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-7.32929676D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04033 -0.04033 Iteration 1 RMS(Cart)= 0.00027811 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61150 -0.00008 0.00002 -0.00015 -0.00013 2.61136 R2 2.08021 -0.00002 0.00000 -0.00005 -0.00004 2.08017 R3 2.07658 0.00000 0.00001 0.00002 0.00002 2.07660 R4 4.00429 0.00000 0.00000 0.00012 0.00013 4.00441 R5 2.08213 0.00001 0.00000 0.00005 0.00005 2.08218 R6 2.64084 0.00003 -0.00001 -0.00001 -0.00002 2.64082 R7 2.61118 0.00010 -0.00001 0.00018 0.00016 2.61134 R8 2.08214 0.00002 0.00000 0.00006 0.00006 2.08220 R9 2.07654 0.00002 0.00000 0.00006 0.00005 2.07659 R10 2.08009 0.00002 0.00000 0.00004 0.00003 2.08012 R11 4.00528 -0.00001 -0.00002 -0.00020 -0.00022 4.00506 R12 2.07808 0.00000 -0.00001 -0.00003 -0.00004 2.07804 R13 2.07899 0.00004 -0.00001 0.00010 0.00009 2.07908 R14 2.61319 0.00010 -0.00002 0.00017 0.00014 2.61334 R15 2.07897 0.00004 -0.00001 0.00011 0.00010 2.07907 R16 2.07802 0.00001 -0.00001 0.00000 -0.00001 2.07801 A1 2.11601 0.00000 0.00002 0.00009 0.00010 2.11612 A2 2.09454 -0.00002 -0.00001 -0.00018 -0.00019 2.09435 A3 1.73411 0.00001 -0.00001 -0.00003 -0.00004 1.73407 A4 2.00267 0.00000 -0.00001 -0.00005 -0.00006 2.00261 A5 1.55110 0.00000 0.00000 0.00008 0.00009 1.55119 A6 1.77341 0.00002 0.00002 0.00034 0.00036 1.77377 A7 2.08832 -0.00002 0.00000 -0.00009 -0.00009 2.08822 A8 2.11499 0.00001 0.00002 0.00006 0.00008 2.11507 A9 2.06626 0.00001 -0.00002 0.00006 0.00004 2.06630 A10 2.11506 -0.00001 0.00000 0.00006 0.00006 2.11512 A11 2.06634 0.00000 0.00000 -0.00004 -0.00004 2.06630 A12 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08820 A13 2.09452 0.00000 -0.00001 -0.00010 -0.00011 2.09441 A14 2.11623 -0.00001 0.00001 -0.00001 0.00000 2.11622 A15 1.73346 0.00000 0.00001 0.00013 0.00014 1.73360 A16 2.00269 0.00000 0.00000 -0.00004 -0.00005 2.00265 A17 1.77324 0.00002 0.00003 0.00049 0.00052 1.77376 A18 1.55143 -0.00001 -0.00001 -0.00024 -0.00025 1.55118 A19 1.58585 -0.00002 0.00000 -0.00008 -0.00008 1.58577 A20 1.57446 -0.00001 -0.00002 -0.00029 -0.00031 1.57415 A21 1.91877 0.00001 0.00001 0.00007 0.00008 1.91885 A22 2.01197 -0.00001 0.00001 -0.00001 0.00000 2.01197 A23 2.09420 0.00002 0.00002 0.00034 0.00036 2.09456 A24 2.09437 -0.00001 -0.00002 -0.00021 -0.00023 2.09414 A25 1.91891 -0.00002 0.00001 -0.00004 -0.00003 1.91888 A26 1.57358 0.00000 -0.00001 0.00000 0.00000 1.57358 A27 1.58574 0.00001 0.00000 0.00003 0.00003 1.58577 A28 2.09450 0.00000 -0.00002 -0.00020 -0.00022 2.09428 A29 2.09430 0.00000 0.00002 0.00025 0.00027 2.09457 A30 2.01210 -0.00001 0.00000 -0.00006 -0.00005 2.01205 D1 -2.71662 0.00002 0.00002 0.00040 0.00042 -2.71621 D2 0.60438 0.00000 0.00003 0.00020 0.00023 0.60461 D3 0.01126 -0.00001 0.00000 -0.00002 -0.00002 0.01124 D4 -2.95091 -0.00002 0.00001 -0.00022 -0.00021 -2.95113 D5 1.91909 0.00001 0.00002 0.00030 0.00032 1.91941 D6 -1.04309 0.00000 0.00002 0.00010 0.00013 -1.04296 D7 -1.23412 0.00000 -0.00004 -0.00017 -0.00022 -1.23434 D8 3.03697 0.00000 -0.00005 -0.00016 -0.00021 3.03676 D9 0.90381 0.00001 -0.00002 0.00018 0.00016 0.90397 D10 2.92854 -0.00001 -0.00006 -0.00027 -0.00033 2.92820 D11 0.91645 0.00000 -0.00007 -0.00026 -0.00033 0.91612 D12 -1.21672 0.00001 -0.00003 0.00008 0.00004 -1.21667 D13 0.92060 -0.00001 -0.00005 -0.00027 -0.00032 0.92029 D14 -1.09149 0.00000 -0.00005 -0.00025 -0.00031 -1.09180 D15 3.05853 0.00000 -0.00002 0.00008 0.00006 3.05860 D16 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00002 D17 2.96459 0.00002 -0.00001 0.00007 0.00006 2.96465 D18 -2.96442 0.00000 0.00000 -0.00017 -0.00016 -2.96458 D19 0.00020 0.00001 -0.00001 -0.00011 -0.00011 0.00009 D20 2.95031 0.00003 0.00002 0.00056 0.00058 2.95090 D21 -0.60437 0.00002 -0.00001 0.00013 0.00012 -0.60425 D22 1.04314 0.00001 -0.00002 -0.00008 -0.00010 1.04304 D23 -0.01212 0.00002 0.00003 0.00050 0.00053 -0.01159 D24 2.71638 0.00001 0.00000 0.00007 0.00007 2.71645 D25 -1.91929 0.00000 -0.00001 -0.00014 -0.00015 -1.91944 D26 -0.90579 0.00002 0.00002 0.00039 0.00041 -0.90538 D27 -3.03875 0.00001 0.00005 0.00061 0.00066 -3.03809 D28 1.23224 0.00002 0.00004 0.00067 0.00072 1.23295 D29 -3.06021 0.00001 0.00002 0.00029 0.00031 -3.05990 D30 1.09002 0.00000 0.00005 0.00051 0.00056 1.09058 D31 -0.92218 0.00001 0.00004 0.00057 0.00061 -0.92157 D32 1.21496 0.00000 0.00002 0.00035 0.00037 1.21533 D33 -0.91800 0.00000 0.00005 0.00057 0.00062 -0.91738 D34 -2.93020 0.00001 0.00005 0.00063 0.00068 -2.92953 D35 0.00115 0.00001 -0.00001 -0.00029 -0.00030 0.00085 D36 1.78658 0.00000 -0.00003 -0.00041 -0.00043 1.78615 D37 -1.79948 0.00000 -0.00003 -0.00044 -0.00046 -1.79995 D38 1.80179 0.00000 0.00000 -0.00017 -0.00016 1.80162 D39 -2.69597 -0.00001 -0.00001 -0.00028 -0.00030 -2.69626 D40 0.00115 -0.00001 -0.00001 -0.00031 -0.00033 0.00083 D41 -1.78523 0.00001 0.00002 0.00013 0.00015 -1.78509 D42 0.00020 0.00000 0.00000 0.00001 0.00002 0.00021 D43 2.69732 0.00001 0.00000 -0.00001 -0.00001 2.69731 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001037 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-1.040346D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1008 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,11) 2.119 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1018 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3975 -DE/DX = 0.0 ! ! R7 R(6,7) 1.3818 -DE/DX = 0.0001 ! ! R8 R(6,8) 1.1018 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(7,10) 1.1007 -DE/DX = 0.0 ! ! R11 R(7,14) 2.1195 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0997 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3828 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.1001 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.2387 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0083 -DE/DX = 0.0 ! ! A3 A(2,1,11) 99.3572 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.7445 -DE/DX = 0.0 ! ! A5 A(3,1,11) 88.8714 -DE/DX = 0.0 ! ! A6 A(4,1,11) 101.609 -DE/DX = 0.0 ! ! A7 A(1,2,5) 119.6518 -DE/DX = 0.0 ! ! A8 A(1,2,6) 121.1801 -DE/DX = 0.0 ! ! A9 A(5,2,6) 118.3879 -DE/DX = 0.0 ! ! A10 A(2,6,7) 121.184 -DE/DX = 0.0 ! ! A11 A(2,6,8) 118.3925 -DE/DX = 0.0 ! ! A12 A(7,6,8) 119.6455 -DE/DX = 0.0 ! ! A13 A(6,7,9) 120.0074 -DE/DX = 0.0 ! ! A14 A(6,7,10) 121.2508 -DE/DX = 0.0 ! ! A15 A(6,7,14) 99.32 -DE/DX = 0.0 ! ! A16 A(9,7,10) 114.7458 -DE/DX = 0.0 ! ! A17 A(9,7,14) 101.5989 -DE/DX = 0.0 ! ! A18 A(10,7,14) 88.8905 -DE/DX = 0.0 ! ! A19 A(1,11,12) 90.8627 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.2102 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.9376 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.2774 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.9887 -DE/DX = 0.0 ! ! A24 A(13,11,14) 119.9987 -DE/DX = 0.0 ! ! A25 A(7,14,11) 109.9452 -DE/DX = 0.0 ! ! A26 A(7,14,15) 90.1597 -DE/DX = 0.0 ! ! A27 A(7,14,16) 90.856 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.0063 -DE/DX = 0.0 ! ! A29 A(11,14,16) 119.9944 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.2849 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -155.6511 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 34.6285 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.6454 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -169.075 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) 109.9557 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) -59.7647 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -70.7101 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 174.0057 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 51.7843 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 167.7928 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) 52.5087 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -69.7127 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) 52.7466 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) -62.5376 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) 175.2411 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) -0.0018 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) 169.8583 -DE/DX = 0.0 ! ! D18 D(5,2,6,7) -169.8486 -DE/DX = 0.0 ! ! D19 D(5,2,6,8) 0.0115 -DE/DX = 0.0 ! ! D20 D(2,6,7,9) 169.0404 -DE/DX = 0.0 ! ! D21 D(2,6,7,10) -34.6277 -DE/DX = 0.0 ! ! D22 D(2,6,7,14) 59.7676 -DE/DX = 0.0 ! ! D23 D(8,6,7,9) -0.6946 -DE/DX = 0.0 ! ! D24 D(8,6,7,10) 155.6372 -DE/DX = 0.0 ! ! D25 D(8,6,7,14) -109.9675 -DE/DX = 0.0 ! ! D26 D(6,7,14,11) -51.8978 -DE/DX = 0.0 ! ! D27 D(6,7,14,15) -174.1074 -DE/DX = 0.0 ! ! D28 D(6,7,14,16) 70.6019 -DE/DX = 0.0 ! ! D29 D(9,7,14,11) -175.337 -DE/DX = 0.0 ! ! D30 D(9,7,14,15) 62.4533 -DE/DX = 0.0 ! ! D31 D(9,7,14,16) -52.8373 -DE/DX = 0.0 ! ! D32 D(10,7,14,11) 69.612 -DE/DX = 0.0 ! ! D33 D(10,7,14,15) -52.5976 -DE/DX = 0.0 ! ! D34 D(10,7,14,16) -167.8883 -DE/DX = 0.0 ! ! D35 D(1,11,14,7) 0.0658 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 102.3635 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -103.1027 -DE/DX = 0.0 ! ! D38 D(12,11,14,7) 103.2347 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -154.4676 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0662 -DE/DX = 0.0 ! ! D41 D(13,11,14,7) -102.2863 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0113 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 154.5451 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.323122 -0.566130 -0.000045 2 6 0 -1.196530 0.146933 -0.799088 3 1 0 -0.030055 -0.198276 0.995223 4 1 0 -0.208243 -1.649714 -0.142108 5 1 0 -1.782875 -0.378539 -1.569852 6 6 0 -1.200371 1.544399 -0.799110 7 6 0 -0.331065 2.262272 -0.000194 8 1 0 -1.789729 2.066694 -1.569743 9 1 0 -0.221786 3.346352 -0.142726 10 1 0 -0.035869 1.896331 0.995075 11 6 0 1.514670 0.161276 -0.763893 12 1 0 1.361408 -0.389633 -1.703193 13 1 0 2.061179 -0.386479 0.018172 14 6 0 1.510537 1.544112 -0.765074 15 1 0 2.053866 2.096581 0.015877 16 1 0 1.352917 2.092569 -1.705054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381944 0.000000 3 H 1.100802 2.167806 0.000000 4 H 1.098879 2.153201 1.852552 0.000000 5 H 2.151828 1.101816 3.111990 2.476652 0.000000 6 C 2.421240 1.397471 2.761556 3.408567 2.151987 7 C 2.828413 2.421139 2.671283 3.916485 3.397861 8 H 3.398036 2.152040 3.847804 4.283799 2.445243 9 H 3.916394 3.408403 3.727744 4.996085 4.283515 10 H 2.671421 2.761620 2.094614 3.727913 3.847846 11 C 2.118977 2.711466 2.368532 2.575798 3.437262 12 H 2.401980 2.765566 3.042078 2.547272 3.147129 13 H 2.391129 3.400752 2.315882 2.602255 4.159163 14 C 2.898395 3.046552 2.916845 3.680057 3.897540 15 H 3.569364 3.876902 3.250879 4.379136 4.833357 16 H 3.575590 3.332560 3.801589 4.345654 3.994728 6 7 8 9 10 6 C 0.000000 7 C 1.381774 0.000000 8 H 1.101821 2.151612 0.000000 9 H 2.153021 1.098857 2.476357 0.000000 10 H 2.167723 1.100734 3.111807 1.852490 0.000000 11 C 3.047247 2.898992 3.898597 3.680467 2.916943 12 H 3.334751 3.577327 3.997626 4.347315 3.802455 13 H 3.877364 3.569181 4.834152 4.378567 3.250103 14 C 2.711122 2.119503 3.436908 2.576107 2.369294 15 H 3.399878 2.390734 4.157921 2.601091 2.316446 16 H 2.764147 2.402321 3.145664 2.548045 3.042686 11 12 13 14 15 11 C 0.000000 12 H 1.099671 0.000000 13 H 1.100153 1.858168 0.000000 14 C 1.382843 2.154456 2.154963 0.000000 15 H 2.155036 3.100962 2.483072 1.100143 0.000000 16 H 2.154493 2.482218 3.101101 1.099641 1.858212 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 0.379655 1.415139 0.512406 2 6 0 1.253118 0.702143 -0.286636 3 1 0 0.086616 1.047262 1.507675 4 1 0 0.264692 2.498714 0.370343 5 1 0 1.839422 1.227661 -1.057401 6 6 0 1.257067 -0.695323 -0.286659 7 6 0 0.387816 -1.413262 0.512257 8 1 0 1.846464 -1.217572 -1.057292 9 1 0 0.278621 -2.497351 0.369725 10 1 0 0.092591 -1.047344 1.507527 11 6 0 -1.458081 0.687591 -0.251442 12 1 0 -1.304862 1.238512 -1.190742 13 1 0 -2.004633 1.235304 0.530623 14 6 0 -1.453841 -0.695245 -0.252623 15 1 0 -1.997128 -1.247756 0.528329 16 1 0 -1.296179 -1.243690 -1.192603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766443 3.8583849 2.4542645 ********************************************************************** 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 -- -1.36478 -1.17084 -1.10552 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58401 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46894 -0.45568 -0.43859 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20522 0.20546 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169082 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165184 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.890078 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.897604 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878531 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165055 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169185 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878544 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897611 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890054 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212137 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892027 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 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 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 0.895382 0.000000 0.000000 0.000000 14 C 0.000000 4.212162 0.000000 0.000000 15 H 0.000000 0.000000 0.895340 0.000000 16 H 0.000000 0.000000 0.000000 0.892022 Mulliken charges: 1 1 C -0.169082 2 C -0.165184 3 H 0.109922 4 H 0.102396 5 H 0.121469 6 C -0.165055 7 C -0.169185 8 H 0.121456 9 H 0.102389 10 H 0.109946 11 C -0.212137 12 H 0.107973 13 H 0.104618 14 C -0.212162 15 H 0.104660 16 H 0.107978 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043235 2 C -0.043715 6 C -0.043599 7 C 0.043149 11 C 0.000453 14 C 0.000476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5465 Y= -0.0018 Z= 0.1262 Tot= 0.5609 N-N= 1.422012807507D+02 E-N=-2.403698243415D+02 KE=-2.140101705482D+01 1|1| IMPERIAL COLLEGE-CHWS-144|FOpt|RAM1|ZDO|C6H10|XW6613|03-Dec-2015| 0||# opt am1 geom=connectivity integral=grid=ultrafine||Title Card Req uired||0,1|C,-0.3231222624,-0.5661298304,-0.0000451567|C,-1.1965301241 ,0.146933376,-0.7990876229|H,-0.0300552051,-0.1982756006,0.9952233514| H,-0.2082434738,-1.6497143064,-0.1421079708|H,-1.7828751172,-0.3785390 645,-1.5698520774|C,-1.2003712342,1.5443994119,-0.7991102606|C,-0.3310 65069,2.2622715481,-0.0001940241|H,-1.7897285189,2.0666943629,-1.56974 33051|H,-0.2217864356,3.3463518937,-0.1427262544|H,-0.0358688983,1.896 3306553,0.9950753044|C,1.5146695481,0.1612763532,-0.7638933734|H,1.361 4078003,-0.3896333779,-1.703193409|H,2.0611790803,-0.3864794305,0.0181 721861|C,1.5105366571,1.5441121794,-0.7650743902|H,2.0538658835,2.0965 811755,0.0158774479|H,1.3529171293,2.0925690543,-1.7050544453||Version =EM64W-G09RevD.01|State=1-A|HF=0.1116548|RMSD=5.290e-009|RMSF=3.277e-0 05|Dipole=0.2150188,0.0006955,0.0496369|PG=C01 [X(C6H10)]||@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 03 17:26:37 2015.