Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1804. 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 14-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\prod_minPM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 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=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; 1/14=-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; 1/14=-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 -1.24698 -0.77165 -0.09243 H -2.28367 -1.14559 -0.00349 H -0.87786 -1.12742 -1.07431 C -1.24846 0.76926 -0.09239 H -2.03971 1.12466 -0.78125 H -1.52816 1.14192 0.91029 C 0.08902 1.40859 -0.511 H 0.79202 1.39622 0.34953 H -0.06929 2.47443 -0.76098 C 1.25799 0.67014 -0.25686 H 2.06749 1.26841 -0.65961 C 1.25928 -0.6677 -0.2569 H 2.06992 -1.26439 -0.6597 C -0.38622 -1.40889 1.01476 H -0.9466 -1.39645 1.97429 H -0.20597 -2.47469 0.77993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 estimate D2E/DX2 ! ! R2 R(1,3) 1.1077 estimate D2E/DX2 ! ! R3 R(1,4) 1.5409 estimate D2E/DX2 ! ! R4 R(1,14) 1.5404 estimate D2E/DX2 ! ! R5 R(4,5) 1.1077 estimate D2E/DX2 ! ! R6 R(4,6) 1.1057 estimate D2E/DX2 ! ! R7 R(4,7) 1.5404 estimate D2E/DX2 ! ! R8 R(7,8) 1.1112 estimate D2E/DX2 ! ! R9 R(7,9) 1.1062 estimate D2E/DX2 ! ! R10 R(7,10) 1.4058 estimate D2E/DX2 ! ! R11 R(10,11) 1.0842 estimate D2E/DX2 ! ! R12 R(10,12) 1.3378 estimate D2E/DX2 ! ! R13 R(12,13) 1.0842 estimate D2E/DX2 ! ! R14 R(12,14) 2.2078 estimate D2E/DX2 ! ! R15 R(14,15) 1.1112 estimate D2E/DX2 ! ! R16 R(14,16) 1.1061 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.9693 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.7132 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.0387 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.7553 estimate D2E/DX2 ! ! A5 A(3,1,14) 108.5461 estimate D2E/DX2 ! ! A6 A(4,1,14) 114.4693 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.7553 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.7132 estimate D2E/DX2 ! ! A9 A(1,4,7) 114.4693 estimate D2E/DX2 ! ! A10 A(5,4,6) 105.9693 estimate D2E/DX2 ! ! A11 A(5,4,7) 108.5461 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.0387 estimate D2E/DX2 ! ! A13 A(4,7,8) 109.5251 estimate D2E/DX2 ! ! A14 A(4,7,9) 109.6981 estimate D2E/DX2 ! ! A15 A(4,7,10) 117.0542 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.0378 estimate D2E/DX2 ! ! A17 A(8,7,10) 47.7889 estimate D2E/DX2 ! ! A18 A(9,7,10) 131.7587 estimate D2E/DX2 ! ! A19 A(7,10,11) 105.2975 estimate D2E/DX2 ! ! A20 A(7,10,12) 121.7401 estimate D2E/DX2 ! ! A21 A(11,10,12) 123.4423 estimate D2E/DX2 ! ! A22 A(10,12,13) 123.4422 estimate D2E/DX2 ! ! A23 A(10,12,14) 109.5718 estimate D2E/DX2 ! ! A24 A(13,12,14) 125.9101 estimate D2E/DX2 ! ! A25 A(1,14,12) 82.1598 estimate D2E/DX2 ! ! A26 A(1,14,15) 109.525 estimate D2E/DX2 ! ! A27 A(1,14,16) 109.6981 estimate D2E/DX2 ! ! A28 A(12,14,15) 150.3949 estimate D2E/DX2 ! ! A29 A(12,14,16) 94.5735 estimate D2E/DX2 ! ! A30 A(15,14,16) 106.0378 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -45.957 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 69.53 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -167.5294 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 69.53 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -174.9831 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -52.0425 estimate D2E/DX2 ! ! D7 D(14,1,4,5) -168.8976 estimate D2E/DX2 ! ! D8 D(14,1,4,6) -53.4106 estimate D2E/DX2 ! ! D9 D(14,1,4,7) 69.53 estimate D2E/DX2 ! ! D10 D(2,1,14,12) 164.6865 estimate D2E/DX2 ! ! D11 D(2,1,14,15) -43.3835 estimate D2E/DX2 ! ! D12 D(2,1,14,16) 72.6122 estimate D2E/DX2 ! ! D13 D(3,1,14,12) 49.6778 estimate D2E/DX2 ! ! D14 D(3,1,14,15) -158.3922 estimate D2E/DX2 ! ! D15 D(3,1,14,16) -42.3965 estimate D2E/DX2 ! ! D16 D(4,1,14,12) -72.0093 estimate D2E/DX2 ! ! D17 D(4,1,14,15) 79.9207 estimate D2E/DX2 ! ! D18 D(4,1,14,16) -164.0836 estimate D2E/DX2 ! ! D19 D(1,4,7,8) -79.9191 estimate D2E/DX2 ! ! D20 D(1,4,7,9) 164.0852 estimate D2E/DX2 ! ! D21 D(1,4,7,10) -28.1869 estimate D2E/DX2 ! ! D22 D(5,4,7,8) 158.3938 estimate D2E/DX2 ! ! D23 D(5,4,7,9) 42.3981 estimate D2E/DX2 ! ! D24 D(5,4,7,10) -149.874 estimate D2E/DX2 ! ! D25 D(6,4,7,8) 43.3851 estimate D2E/DX2 ! ! D26 D(6,4,7,9) -72.6107 estimate D2E/DX2 ! ! D27 D(6,4,7,10) 95.1172 estimate D2E/DX2 ! ! D28 D(4,7,10,11) 177.614 estimate D2E/DX2 ! ! D29 D(4,7,10,12) 30.3672 estimate D2E/DX2 ! ! D30 D(8,7,10,11) -89.898 estimate D2E/DX2 ! ! D31 D(8,7,10,12) 122.8552 estimate D2E/DX2 ! ! D32 D(9,7,10,11) -17.9472 estimate D2E/DX2 ! ! D33 D(9,7,10,12) -165.1939 estimate D2E/DX2 ! ! D34 D(7,10,12,13) 141.289 estimate D2E/DX2 ! ! D35 D(7,10,12,14) -49.9598 estimate D2E/DX2 ! ! D36 D(11,10,12,13) 0.0 estimate D2E/DX2 ! ! D37 D(11,10,12,14) 168.7512 estimate D2E/DX2 ! ! D38 D(10,12,14,1) 66.7471 estimate D2E/DX2 ! ! D39 D(10,12,14,15) -49.3933 estimate D2E/DX2 ! ! D40 D(10,12,14,16) 176.035 estimate D2E/DX2 ! ! D41 D(13,12,14,1) -124.8467 estimate D2E/DX2 ! ! D42 D(13,12,14,15) 119.0129 estimate D2E/DX2 ! ! D43 D(13,12,14,16) -15.5588 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 -1.246980 -0.771648 -0.092425 2 1 0 -2.283671 -1.145594 -0.003494 3 1 0 -0.877865 -1.127417 -1.074314 4 6 0 -1.248456 0.769257 -0.092391 5 1 0 -2.039711 1.124659 -0.781252 6 1 0 -1.528164 1.141917 0.910287 7 6 0 0.089023 1.408590 -0.511002 8 1 0 0.792019 1.396220 0.349528 9 1 0 -0.069292 2.474429 -0.760984 10 6 0 1.257993 0.670136 -0.256860 11 1 0 2.067487 1.268407 -0.659614 12 6 0 1.259277 -0.667701 -0.256903 13 1 0 2.069919 -1.264391 -0.659696 14 6 0 -0.386225 -1.408892 1.014759 15 1 0 -0.946598 -1.396453 1.974289 16 1 0 -0.205971 -2.474692 0.779928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105655 0.000000 3 H 1.107666 1.767280 0.000000 4 C 1.540906 2.178584 2.167691 0.000000 5 H 2.167691 2.412152 2.551004 1.107666 0.000000 6 H 2.178584 2.576528 3.084057 1.105656 1.767280 7 C 2.591052 3.522939 2.771917 1.540400 2.164523 8 H 3.008736 4.005661 3.344337 2.179888 3.061225 9 H 3.517234 4.310666 3.704763 2.178315 2.388481 10 C 2.894939 3.988039 2.908835 2.513794 3.369930 11 H 3.933093 5.019011 3.819300 3.400937 4.111512 12 C 2.513798 3.584004 2.333854 2.894933 3.790886 13 H 3.400943 4.404369 2.979950 3.933087 4.755144 14 C 1.540401 2.169440 2.164524 2.591053 3.518317 15 H 2.179889 2.400483 3.061223 3.008751 3.891517 16 H 2.178316 2.587873 2.388473 3.517232 4.330729 6 7 8 9 10 6 H 0.000000 7 C 2.169440 0.000000 8 H 2.400493 1.111246 0.000000 9 H 2.587864 1.106150 1.771335 0.000000 10 C 3.057364 1.405842 1.054532 2.295931 0.000000 11 H 3.925467 1.988983 1.631418 2.455726 1.084168 12 C 3.522339 2.396882 2.201332 3.448503 1.337838 13 H 4.604494 3.330298 3.119361 4.308742 2.136328 14 C 2.796707 3.239137 3.114393 4.281809 2.939868 15 H 2.813119 3.888116 3.669013 4.820281 3.756199 16 H 3.852928 4.102853 4.020596 5.185257 3.620506 11 12 13 14 15 11 H 0.000000 12 C 2.136327 0.000000 13 H 2.532799 1.084169 0.000000 14 C 3.999019 2.207751 2.976125 0.000000 15 H 4.808703 3.221052 4.006830 1.111247 0.000000 16 H 4.609955 2.546996 2.952460 1.106150 1.771335 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 1.223831 -0.466553 -0.443216 2 1 0 2.139245 -1.066387 -0.600349 3 1 0 0.955362 -0.054542 -1.435736 4 6 0 0.080567 -1.379779 0.039855 5 1 0 0.060101 -2.289321 -0.591998 6 1 0 0.290644 -1.728243 1.067918 7 6 0 -1.314655 -0.727852 0.005515 8 1 0 -1.441831 -0.075553 0.896133 9 1 0 -2.093415 -1.509340 0.085379 10 6 0 -1.371503 0.669100 0.152773 11 1 0 -2.420895 0.924293 0.057523 12 6 0 -0.378910 1.461977 -0.266649 13 1 0 -0.541714 2.425371 -0.736529 14 6 0 1.547248 0.705468 0.502619 15 1 0 2.175837 0.341464 1.343599 16 1 0 2.157189 1.458090 -0.031328 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8958602 3.7926519 2.4159125 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 145.0016903191 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=895192. 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) = 0.361312783623 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 1.0173 ********************************************************************** 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 -- -1.15535 -0.98385 -0.89464 -0.81453 -0.72509 Alpha occ. eigenvalues -- -0.64585 -0.61542 -0.55390 -0.52403 -0.50817 Alpha occ. eigenvalues -- -0.50208 -0.46046 -0.44655 -0.42526 -0.41649 Alpha occ. eigenvalues -- -0.32401 -0.27873 Alpha virt. eigenvalues -- 0.00368 0.03389 0.15109 0.16188 0.16732 Alpha virt. eigenvalues -- 0.17727 0.18611 0.20714 0.21309 0.21563 Alpha virt. eigenvalues -- 0.22322 0.22759 0.23355 0.23679 0.23917 Alpha virt. eigenvalues -- 0.24496 0.25226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.274488 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.884672 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848429 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.182236 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872252 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.889751 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.484861 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.729681 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818853 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.177553 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840636 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158482 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.851748 0.000000 0.000000 0.000000 14 C 0.000000 4.245296 0.000000 0.000000 15 H 0.000000 0.000000 0.858386 0.000000 16 H 0.000000 0.000000 0.000000 0.882674 Mulliken charges: 1 1 C -0.274488 2 H 0.115328 3 H 0.151571 4 C -0.182236 5 H 0.127748 6 H 0.110249 7 C -0.484861 8 H 0.270319 9 H 0.181147 10 C -0.177553 11 H 0.159364 12 C -0.158482 13 H 0.148252 14 C -0.245296 15 H 0.141614 16 H 0.117326 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007589 4 C 0.055761 7 C -0.303714 10 C 0.252130 12 C -0.010231 14 C 0.013644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3466 Y= -0.0704 Z= 1.3302 Tot= 1.3764 N-N= 1.450016903191D+02 E-N=-2.477948328835D+02 KE=-2.093709032520D+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 0.002252559 -0.003572868 0.010863658 2 1 -0.001850033 0.001613088 0.000056885 3 1 -0.002101566 -0.000074127 -0.003124572 4 6 0.000111285 -0.000575332 -0.009352296 5 1 0.000516228 -0.000378702 -0.000807576 6 1 -0.000352034 -0.000079758 0.000583590 7 6 -0.158416110 0.050799224 -0.028736084 8 1 -0.015075807 0.105880112 0.175823623 9 1 0.010574221 -0.013303441 -0.011431524 10 6 0.105346018 -0.123229827 -0.122449561 11 1 0.033186558 -0.005183069 -0.010042439 12 6 -0.006114479 -0.031243859 0.064235394 13 1 -0.018021286 -0.009749984 0.018362064 14 6 0.005504436 -0.001530934 -0.086364191 15 1 0.036402166 0.019853890 -0.001677573 16 1 0.008037844 0.010775587 0.004060602 ------------------------------------------------------------------- Cartesian Forces: Max 0.175823623 RMS 0.051907873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.177513844 RMS 0.033496985 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 --- 0.00444 0.00719 0.01122 0.01748 0.02220 Eigenvalues --- 0.02659 0.02996 0.03144 0.04119 0.04183 Eigenvalues --- 0.04747 0.05289 0.05956 0.06202 0.06850 Eigenvalues --- 0.07151 0.08550 0.08591 0.08596 0.10377 Eigenvalues --- 0.11861 0.13377 0.14333 0.15519 0.15809 Eigenvalues --- 0.17775 0.21647 0.27301 0.27762 0.27904 Eigenvalues --- 0.32468 0.32468 0.32848 0.32848 0.33011 Eigenvalues --- 0.33011 0.33064 0.33064 0.35495 0.35495 Eigenvalues --- 0.43007 0.55301 RFO step: Lambda=-2.38823115D-01 EMin= 4.44149085D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.497 Iteration 1 RMS(Cart)= 0.05531205 RMS(Int)= 0.00295669 Iteration 2 RMS(Cart)= 0.00285875 RMS(Int)= 0.00040000 Iteration 3 RMS(Cart)= 0.00001794 RMS(Int)= 0.00039962 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08939 0.00119 0.00000 0.00104 0.00104 2.09043 R2 2.09319 0.00209 0.00000 0.00184 0.00184 2.09502 R3 2.91189 0.00768 0.00000 0.00302 0.00323 2.91512 R4 2.91094 -0.01339 0.00000 -0.01494 -0.01471 2.89623 R5 2.09319 0.00001 0.00000 0.00001 0.00001 2.09320 R6 2.08939 0.00059 0.00000 0.00052 0.00052 2.08990 R7 2.91093 -0.01663 0.00000 -0.01569 -0.01563 2.89531 R8 2.09995 0.12544 0.00000 0.11072 0.11072 2.21067 R9 2.09032 -0.01175 0.00000 -0.01027 -0.01027 2.08005 R10 2.65666 0.17751 0.00000 0.13161 0.13141 2.78806 R11 2.04878 0.02565 0.00000 0.02149 0.02149 2.07026 R12 2.52815 0.00628 0.00000 0.00657 0.00636 2.53451 R13 2.04878 -0.01493 0.00000 -0.01251 -0.01251 2.03628 R14 4.17204 -0.06802 0.00000 -0.11446 -0.11455 4.05749 R15 2.09995 -0.01958 0.00000 -0.01728 -0.01728 2.08267 R16 2.09032 -0.00993 0.00000 -0.00869 -0.00869 2.08164 A1 1.84951 0.00151 0.00000 -0.00002 0.00008 1.84960 A2 1.91486 -0.01844 0.00000 -0.01950 -0.01970 1.89515 A3 1.90308 0.00893 0.00000 0.01464 0.01483 1.91791 A4 1.89814 0.00835 0.00000 0.01156 0.01170 1.90984 A5 1.89449 -0.01426 0.00000 -0.01528 -0.01550 1.87898 A6 1.99787 0.01312 0.00000 0.00802 0.00816 2.00603 A7 1.89814 -0.01486 0.00000 -0.01640 -0.01650 1.88163 A8 1.91486 0.00928 0.00000 0.01478 0.01472 1.92958 A9 1.99787 0.00881 0.00000 0.00189 0.00222 2.00008 A10 1.84951 0.00162 0.00000 0.00067 0.00083 1.85034 A11 1.89449 0.00937 0.00000 0.01505 0.01514 1.90963 A12 1.90309 -0.01467 0.00000 -0.01601 -0.01627 1.88682 A13 1.91157 -0.05002 0.00000 -0.06170 -0.06278 1.84880 A14 1.91459 0.01515 0.00000 0.01176 0.01060 1.92519 A15 2.04298 -0.02736 0.00000 -0.01955 -0.02050 2.02249 A16 1.85071 -0.03552 0.00000 -0.05716 -0.05816 1.79255 A17 0.83407 0.10811 0.00000 0.17216 0.17309 1.00716 A18 2.29962 0.02100 0.00000 0.02472 0.02409 2.32371 A19 1.83779 0.02449 0.00000 0.03039 0.03083 1.86862 A20 2.12477 0.00143 0.00000 0.01052 0.00992 2.13468 A21 2.15447 -0.01609 0.00000 -0.02215 -0.02257 2.13190 A22 2.15447 0.02241 0.00000 0.02686 0.02690 2.18138 A23 1.91239 -0.00076 0.00000 0.00188 0.00172 1.91411 A24 2.19755 -0.02112 0.00000 -0.02781 -0.02763 2.16991 A25 1.43396 0.02715 0.00000 0.02770 0.02742 1.46137 A26 1.91157 -0.01200 0.00000 -0.00440 -0.00362 1.90795 A27 1.91459 0.00552 0.00000 0.01019 0.01030 1.92489 A28 2.62489 -0.01621 0.00000 -0.02655 -0.02658 2.59830 A29 1.65062 -0.01270 0.00000 -0.01442 -0.01491 1.63571 A30 1.85071 0.01464 0.00000 0.01775 0.01722 1.86793 D1 -0.80210 -0.00355 0.00000 -0.01161 -0.01161 -0.81371 D2 1.21353 -0.00485 0.00000 -0.01189 -0.01196 1.20156 D3 -2.92394 -0.01059 0.00000 -0.02013 -0.02036 -2.94430 D4 1.21353 -0.00717 0.00000 -0.01585 -0.01588 1.19765 D5 -3.05403 -0.00846 0.00000 -0.01612 -0.01624 -3.07027 D6 -0.90831 -0.01420 0.00000 -0.02437 -0.02463 -0.93294 D7 -2.94782 -0.01048 0.00000 -0.02155 -0.02161 -2.96943 D8 -0.93219 -0.01178 0.00000 -0.02182 -0.02197 -0.95416 D9 1.21353 -0.01752 0.00000 -0.03007 -0.03036 1.18317 D10 2.87432 -0.00625 0.00000 -0.01091 -0.01127 2.86305 D11 -0.75718 -0.01549 0.00000 -0.02868 -0.02872 -0.78590 D12 1.26732 -0.00156 0.00000 -0.00401 -0.00403 1.26329 D13 0.86704 -0.00512 0.00000 -0.01045 -0.01075 0.85629 D14 -2.76446 -0.01436 0.00000 -0.02822 -0.02820 -2.79267 D15 -0.73996 -0.00043 0.00000 -0.00354 -0.00352 -0.74348 D16 -1.25680 -0.01416 0.00000 -0.01944 -0.01976 -1.27656 D17 1.39488 -0.02340 0.00000 -0.03721 -0.03721 1.35767 D18 -2.86380 -0.00947 0.00000 -0.01253 -0.01253 -2.87633 D19 -1.39485 -0.06884 0.00000 -0.11328 -0.11252 -1.50737 D20 2.86383 -0.00609 0.00000 -0.01585 -0.01582 2.84801 D21 -0.49195 0.03279 0.00000 0.05638 0.05579 -0.43617 D22 2.76449 -0.06258 0.00000 -0.10457 -0.10396 2.66053 D23 0.73999 0.00017 0.00000 -0.00714 -0.00726 0.73272 D24 -2.61579 0.03905 0.00000 0.06510 0.06434 -2.55145 D25 0.75721 -0.06173 0.00000 -0.10495 -0.10426 0.65295 D26 -1.26730 0.00101 0.00000 -0.00751 -0.00756 -1.27485 D27 1.66011 0.03990 0.00000 0.06472 0.06405 1.72416 D28 3.09995 -0.02300 0.00000 -0.04315 -0.04298 3.05697 D29 0.53001 -0.03327 0.00000 -0.06459 -0.06495 0.46506 D30 -1.56902 -0.01930 0.00000 -0.03286 -0.03216 -1.60117 D31 2.14423 -0.02956 0.00000 -0.05430 -0.05413 2.09010 D32 -0.31324 0.02306 0.00000 0.04435 0.04495 -0.26829 D33 -2.88318 0.01280 0.00000 0.02291 0.02298 -2.86020 D34 2.46596 0.02054 0.00000 0.03479 0.03486 2.50081 D35 -0.87196 0.02030 0.00000 0.03580 0.03632 -0.83564 D36 0.00000 -0.00613 0.00000 -0.01031 -0.00989 -0.00989 D37 2.94526 -0.00637 0.00000 -0.00930 -0.00842 2.93684 D38 1.16496 -0.00256 0.00000 -0.00303 -0.00316 1.16180 D39 -0.86208 -0.01670 0.00000 -0.02716 -0.02699 -0.88907 D40 3.07239 0.00550 0.00000 0.00997 0.00970 3.08209 D41 -2.17899 0.00336 0.00000 0.00578 0.00589 -2.17310 D42 2.07717 -0.01078 0.00000 -0.01835 -0.01794 2.05922 D43 -0.27155 0.01143 0.00000 0.01879 0.01874 -0.25281 Item Value Threshold Converged? Maximum Force 0.177514 0.000450 NO RMS Force 0.033497 0.000300 NO Maximum Displacement 0.259309 0.001800 NO RMS Displacement 0.056383 0.001200 NO Predicted change in Energy=-1.083312D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235369 -0.765371 -0.098353 2 1 0 -2.273738 -1.134134 -0.000899 3 1 0 -0.873728 -1.128272 -1.081509 4 6 0 -1.259359 0.777057 -0.097984 5 1 0 -2.056998 1.103647 -0.793719 6 1 0 -1.547620 1.160709 0.898407 7 6 0 0.065318 1.435539 -0.496802 8 1 0 0.693812 1.513881 0.486749 9 1 0 -0.097961 2.490660 -0.764450 10 6 0 1.279443 0.628338 -0.270810 11 1 0 2.122664 1.193838 -0.682378 12 6 0 1.256932 -0.712631 -0.259713 13 1 0 2.035966 -1.346848 -0.649572 14 6 0 -0.353635 -1.398174 0.983786 15 1 0 -0.880356 -1.360820 1.951150 16 1 0 -0.172586 -2.460592 0.755952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106207 0.000000 3 H 1.108637 1.768553 0.000000 4 C 1.542614 2.165882 2.178603 0.000000 5 H 2.156812 2.383948 2.542521 1.107671 0.000000 6 H 2.191076 2.569495 3.100585 1.105929 1.768053 7 C 2.587384 3.510032 2.792278 1.532131 2.168533 8 H 3.042872 4.007011 3.449288 2.167879 3.061837 9 H 3.512708 4.296062 3.714701 2.174731 2.400518 10 C 2.880355 3.975456 2.894660 2.549020 3.410453 11 H 3.931408 5.021177 3.811806 3.457355 4.182118 12 C 2.498075 3.565148 2.321167 2.928659 3.816563 13 H 3.368024 4.363435 2.949688 3.959089 4.772636 14 C 1.532618 2.173963 2.146808 2.592719 3.509997 15 H 2.163575 2.409024 3.041569 2.985484 3.872001 16 H 2.175574 2.597529 2.375488 3.520321 4.319293 6 7 8 9 10 6 H 0.000000 7 C 2.150282 0.000000 8 H 2.306125 1.169836 0.000000 9 H 2.575922 1.100715 1.773838 0.000000 10 C 3.105282 1.475380 1.304241 2.368367 0.000000 11 H 3.996370 2.079791 1.873741 2.572870 1.095537 12 C 3.565972 2.467952 2.414884 3.514479 1.341203 13 H 4.639630 3.412985 3.358030 4.392414 2.148754 14 C 2.825026 3.224530 3.134366 4.271384 2.889239 15 H 2.812759 3.834892 3.589761 4.777083 3.682199 16 H 3.876188 4.099492 4.076709 5.179970 3.564284 11 12 13 14 15 11 H 0.000000 12 C 2.136062 0.000000 13 H 2.542376 1.077550 0.000000 14 C 3.953060 2.147134 2.894941 0.000000 15 H 4.741295 3.142621 3.907542 1.102100 0.000000 16 H 4.548827 2.475978 2.844929 1.101554 1.771705 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 1.195955 -0.507714 -0.434859 2 1 0 2.088267 -1.144810 -0.581771 3 1 0 0.962452 -0.075794 -1.428840 4 6 0 0.024767 -1.400390 0.024604 5 1 0 -0.001824 -2.290211 -0.634523 6 1 0 0.205651 -1.782840 1.046412 7 6 0 -1.344788 -0.713738 0.008688 8 1 0 -1.444013 -0.171385 1.040446 9 1 0 -2.148863 -1.464215 0.051366 10 6 0 -1.329516 0.756480 0.131050 11 1 0 -2.363562 1.099432 0.015576 12 6 0 -0.283537 1.497763 -0.262974 13 1 0 -0.353528 2.468583 -0.725277 14 6 0 1.533065 0.652191 0.508484 15 1 0 2.103546 0.267817 1.369549 16 1 0 2.176200 1.385869 -0.002901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7327713 3.8820672 2.4140669 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 144.4282302611 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\prod_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999779 -0.003508 0.004456 0.020231 Ang= -2.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.269542637724 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 1.0129 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 -0.001949355 -0.002199825 0.007310480 2 1 -0.001431914 0.000149273 0.000532693 3 1 -0.003478205 0.001458268 -0.003861455 4 6 -0.000553574 -0.003569902 -0.010002482 5 1 0.000715222 0.000725751 -0.000919109 6 1 -0.001949711 -0.002050302 0.000751838 7 6 -0.048771186 0.011208270 0.040374721 8 1 -0.024312696 0.060620300 0.081138500 9 1 0.014170808 -0.014543200 -0.015795934 10 6 0.032032659 -0.059809872 -0.105092632 11 1 0.014401393 -0.006011735 -0.001164997 12 6 -0.018559140 -0.003794369 0.071165466 13 1 -0.014715742 -0.008217897 0.017903434 14 6 0.013504624 -0.000103094 -0.087482449 15 1 0.035042436 0.018695886 0.001043498 16 1 0.005854382 0.007442448 0.004098429 ------------------------------------------------------------------- Cartesian Forces: Max 0.105092632 RMS 0.031392670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073795835 RMS 0.018869516 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= -9.18D-02 DEPred=-1.08D-01 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 4.00D-01 DXNew= 5.0454D-01 1.2009D+00 Trust test= 8.47D-01 RLast= 4.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09837799 RMS(Int)= 0.01761048 Iteration 2 RMS(Cart)= 0.02469390 RMS(Int)= 0.00230044 Iteration 3 RMS(Cart)= 0.00068768 RMS(Int)= 0.00218139 Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.00218139 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00218139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09043 0.00134 0.00209 0.00000 0.00209 2.09251 R2 2.09502 0.00181 0.00367 0.00000 0.00367 2.09869 R3 2.91512 0.00063 0.00646 0.00000 0.00779 2.92291 R4 2.89623 -0.01050 -0.02942 0.00000 -0.02860 2.86763 R5 2.09320 0.00028 0.00002 0.00000 0.00002 2.09322 R6 2.08990 0.00047 0.00103 0.00000 0.00103 2.09094 R7 2.89531 -0.00835 -0.03125 0.00000 -0.03064 2.86466 R8 2.21067 0.05922 0.22144 0.00000 0.22144 2.43211 R9 2.08005 -0.01220 -0.02054 0.00000 -0.02054 2.05951 R10 2.78806 0.06276 0.26282 0.00000 0.26193 3.05000 R11 2.07026 0.00842 0.04297 0.00000 0.04297 2.11324 R12 2.53451 -0.01387 0.01272 0.00000 0.01139 2.54590 R13 2.03628 -0.01228 -0.02501 0.00000 -0.02501 2.01126 R14 4.05749 -0.07380 -0.22910 0.00000 -0.22960 3.82790 R15 2.08267 -0.01520 -0.03457 0.00000 -0.03457 2.04810 R16 2.08164 -0.00706 -0.01737 0.00000 -0.01737 2.06426 A1 1.84960 -0.00076 0.00017 0.00000 0.00094 1.85054 A2 1.89515 -0.00838 -0.03941 0.00000 -0.04069 1.85446 A3 1.91791 0.01018 0.02966 0.00000 0.03067 1.94858 A4 1.90984 0.00693 0.02340 0.00000 0.02410 1.93394 A5 1.87898 -0.00605 -0.03101 0.00000 -0.03246 1.84652 A6 2.00603 -0.00171 0.01632 0.00000 0.01751 2.02353 A7 1.88163 -0.00893 -0.03301 0.00000 -0.03406 1.84757 A8 1.92958 0.00773 0.02944 0.00000 0.02931 1.95888 A9 2.00008 0.00015 0.00443 0.00000 0.00675 2.00684 A10 1.85034 0.00029 0.00165 0.00000 0.00266 1.85300 A11 1.90963 0.00910 0.03028 0.00000 0.03080 1.94043 A12 1.88682 -0.00811 -0.03254 0.00000 -0.03421 1.85261 A13 1.84880 -0.02421 -0.12555 0.00000 -0.12638 1.72241 A14 1.92519 0.01617 0.02119 0.00000 0.01544 1.94063 A15 2.02249 -0.01121 -0.04099 0.00000 -0.04762 1.97487 A16 1.79255 -0.02208 -0.11632 0.00000 -0.12377 1.66878 A17 1.00716 0.05911 0.34618 0.00000 0.34873 1.35590 A18 2.32371 -0.00079 0.04818 0.00000 0.04397 2.36768 A19 1.86862 0.01439 0.06166 0.00000 0.06350 1.93212 A20 2.13468 0.00474 0.01983 0.00000 0.01661 2.15129 A21 2.13190 -0.00979 -0.04515 0.00000 -0.04722 2.08468 A22 2.18138 0.01726 0.05380 0.00000 0.05426 2.23563 A23 1.91411 0.00482 0.00344 0.00000 0.00229 1.91640 A24 2.16991 -0.02137 -0.05527 0.00000 -0.05432 2.11559 A25 1.46137 0.02066 0.05483 0.00000 0.05273 1.51410 A26 1.90795 -0.00517 -0.00725 0.00000 -0.00277 1.90518 A27 1.92489 0.00589 0.02060 0.00000 0.02140 1.94629 A28 2.59830 -0.02085 -0.05317 0.00000 -0.05315 2.54515 A29 1.63571 -0.00579 -0.02981 0.00000 -0.03259 1.60312 A30 1.86793 0.01132 0.03445 0.00000 0.03104 1.89897 D1 -0.81371 -0.00412 -0.02322 0.00000 -0.02326 -0.83697 D2 1.20156 -0.00472 -0.02393 0.00000 -0.02448 1.17708 D3 -2.94430 -0.00930 -0.04071 0.00000 -0.04189 -2.98618 D4 1.19765 -0.00589 -0.03176 0.00000 -0.03208 1.16556 D5 -3.07027 -0.00649 -0.03247 0.00000 -0.03331 -3.10357 D6 -0.93294 -0.01107 -0.04926 0.00000 -0.05071 -0.98365 D7 -2.96943 -0.00971 -0.04323 0.00000 -0.04370 -3.01314 D8 -0.95416 -0.01031 -0.04394 0.00000 -0.04493 -0.99909 D9 1.18317 -0.01489 -0.06072 0.00000 -0.06233 1.12084 D10 2.86305 0.00026 -0.02254 0.00000 -0.02476 2.83830 D11 -0.78590 -0.01465 -0.05744 0.00000 -0.05772 -0.84362 D12 1.26329 -0.00053 -0.00807 0.00000 -0.00821 1.25508 D13 0.85629 -0.00081 -0.02150 0.00000 -0.02333 0.83295 D14 -2.79267 -0.01573 -0.05641 0.00000 -0.05630 -2.84897 D15 -0.74348 -0.00160 -0.00703 0.00000 -0.00679 -0.75027 D16 -1.27656 -0.00407 -0.03952 0.00000 -0.04143 -1.31799 D17 1.35767 -0.01898 -0.07443 0.00000 -0.07439 1.28327 D18 -2.87633 -0.00486 -0.02505 0.00000 -0.02489 -2.90121 D19 -1.50737 -0.03937 -0.22504 0.00000 -0.22187 -1.72924 D20 2.84801 -0.00890 -0.03163 0.00000 -0.03100 2.81701 D21 -0.43617 0.01613 0.11158 0.00000 0.10762 -0.32855 D22 2.66053 -0.03470 -0.20793 0.00000 -0.20541 2.45512 D23 0.73272 -0.00423 -0.01452 0.00000 -0.01454 0.71819 D24 -2.55145 0.02081 0.12869 0.00000 0.12407 -2.42738 D25 0.65295 -0.03543 -0.20852 0.00000 -0.20547 0.44748 D26 -1.27485 -0.00496 -0.01511 0.00000 -0.01460 -1.28945 D27 1.72416 0.02007 0.12810 0.00000 0.12402 1.84817 D28 3.05697 -0.01398 -0.08596 0.00000 -0.08396 2.97301 D29 0.46506 -0.02665 -0.12990 0.00000 -0.13098 0.33408 D30 -1.60117 -0.01115 -0.06431 0.00000 -0.06333 -1.66451 D31 2.09010 -0.02382 -0.10825 0.00000 -0.11035 1.97975 D32 -0.26829 0.01967 0.08989 0.00000 0.09441 -0.17388 D33 -2.86020 0.00700 0.04595 0.00000 0.04740 -2.81281 D34 2.50081 0.01878 0.06971 0.00000 0.06941 2.57023 D35 -0.83564 0.01986 0.07265 0.00000 0.07485 -0.76079 D36 -0.00989 -0.00404 -0.01978 0.00000 -0.01756 -0.02745 D37 2.93684 -0.00297 -0.01684 0.00000 -0.01212 2.92472 D38 1.16180 -0.00389 -0.00632 0.00000 -0.00720 1.15460 D39 -0.88907 -0.01517 -0.05398 0.00000 -0.05258 -0.94165 D40 3.08209 0.00318 0.01939 0.00000 0.01767 3.09976 D41 -2.17310 0.00240 0.01177 0.00000 0.01195 -2.16115 D42 2.05922 -0.00889 -0.03589 0.00000 -0.03343 2.02579 D43 -0.25281 0.00947 0.03749 0.00000 0.03682 -0.21599 Item Value Threshold Converged? Maximum Force 0.073796 0.000450 NO RMS Force 0.018870 0.000300 NO Maximum Displacement 0.497120 0.001800 NO RMS Displacement 0.118185 0.001200 NO Predicted change in Energy=-3.489211D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205435 -0.750999 -0.108877 2 1 0 -2.248511 -1.105371 0.003148 3 1 0 -0.857384 -1.128592 -1.093596 4 6 0 -1.270465 0.794363 -0.104783 5 1 0 -2.076133 1.065294 -0.815033 6 1 0 -1.577985 1.197898 0.878518 7 6 0 0.028668 1.490790 -0.458674 8 1 0 0.430748 1.768849 0.731881 9 1 0 -0.146811 2.524479 -0.756087 10 6 0 1.322399 0.538731 -0.301174 11 1 0 2.229264 1.029225 -0.734248 12 6 0 1.250178 -0.806090 -0.265488 13 1 0 1.959475 -1.511604 -0.628686 14 6 0 -0.286922 -1.379458 0.922692 15 1 0 -0.742415 -1.295642 1.902558 16 1 0 -0.105883 -2.435044 0.707706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107310 0.000000 3 H 1.110580 1.771615 0.000000 4 C 1.546735 2.139442 2.201395 0.000000 5 H 2.134407 2.326139 2.525090 1.107683 0.000000 6 H 2.216290 2.553610 3.133856 1.106476 1.770268 7 C 2.582825 3.484089 2.837142 1.515915 2.176747 8 H 3.119873 3.996326 3.658800 2.131609 3.028595 9 H 3.502617 4.262558 3.736811 2.163354 2.419707 10 C 2.844350 3.942978 2.856458 2.612826 3.477260 11 H 3.918857 5.015049 3.783213 3.563634 4.306305 12 C 2.461218 3.521726 2.287266 2.990136 3.855959 13 H 3.296267 4.274504 2.880544 4.003057 4.791791 14 C 1.517485 2.183693 2.110397 2.597799 3.492532 15 H 2.134689 2.431519 3.003009 2.945569 3.839027 16 H 2.170675 2.618260 2.348672 3.527812 4.295693 6 7 8 9 10 6 H 0.000000 7 C 2.110735 0.000000 8 H 2.093441 1.287015 0.000000 9 H 2.545586 1.089845 1.765956 0.000000 10 C 3.199749 1.613989 1.837236 2.511716 0.000000 11 H 4.138188 2.265304 2.435413 2.807489 1.118276 12 C 3.650098 2.608652 2.880369 3.644854 1.347232 13 H 4.703901 3.573693 3.866461 4.554409 2.171866 14 C 2.882977 3.200952 3.234703 4.251901 2.786972 15 H 2.822158 3.732853 3.483950 4.692171 3.533386 16 H 3.923585 4.097647 4.238074 5.171193 3.449806 11 12 13 14 15 11 H 0.000000 12 C 2.132305 0.000000 13 H 2.557292 1.064314 0.000000 14 C 3.857252 2.025635 2.733228 0.000000 15 H 4.603110 2.985048 3.708644 1.083807 0.000000 16 H 4.419648 2.332272 2.627619 1.092362 1.769486 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 1.019466 -0.762160 -0.420132 2 1 0 1.726726 -1.603893 -0.552061 3 1 0 0.941408 -0.268881 -1.412084 4 6 0 -0.332683 -1.392762 -0.012183 5 1 0 -0.509668 -2.219013 -0.728386 6 1 0 -0.292066 -1.857916 0.990948 7 6 0 -1.504769 -0.431812 0.015868 8 1 0 -1.534165 -0.197950 1.281116 9 1 0 -2.453699 -0.966877 -0.015730 10 6 0 -1.054464 1.116299 0.090287 11 1 0 -1.932183 1.791284 -0.066389 12 6 0 0.178205 1.544186 -0.245081 13 1 0 0.453964 2.474656 -0.682057 14 6 0 1.572116 0.290798 0.522533 15 1 0 1.947151 -0.193767 1.416503 16 1 0 2.385306 0.855063 0.060385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4551076 4.0499820 2.4079822 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 143.6426393963 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\prod_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992130 -0.008266 0.010152 0.124527 Ang= -14.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.197251066517 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 1.0095 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 -0.011418617 0.001103901 0.000600182 2 1 -0.000535820 -0.003004669 0.001532338 3 1 -0.006454480 0.004543037 -0.005718276 4 6 -0.003340611 -0.011510458 -0.012615167 5 1 0.000738964 0.003110689 -0.001332688 6 1 -0.005149477 -0.006191005 0.001259465 7 6 0.057008076 -0.024828090 0.127386859 8 1 -0.021478722 0.007368873 -0.033192499 9 1 0.020299332 -0.013984492 -0.022758699 10 6 -0.035185883 0.004287710 -0.082299352 11 1 -0.010837393 -0.004074897 0.007829503 12 6 -0.037872786 0.031605131 0.081481021 13 1 -0.008055970 -0.006117546 0.014520079 14 6 0.029384041 0.001236940 -0.088530693 15 1 0.032185745 0.016831376 0.007051396 16 1 0.000713602 -0.000376500 0.004786531 ------------------------------------------------------------------- Cartesian Forces: Max 0.127386859 RMS 0.032647815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078906489 RMS 0.015190897 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00416 0.00757 0.01220 0.01791 0.02413 Eigenvalues --- 0.02680 0.02965 0.03267 0.04225 0.04291 Eigenvalues --- 0.04730 0.05309 0.06237 0.06637 0.07288 Eigenvalues --- 0.07966 0.08649 0.08815 0.09630 0.11237 Eigenvalues --- 0.12259 0.14280 0.14957 0.15729 0.16437 Eigenvalues --- 0.18086 0.22130 0.27294 0.27792 0.28017 Eigenvalues --- 0.32354 0.32828 0.32848 0.32892 0.33008 Eigenvalues --- 0.33063 0.33064 0.34483 0.35411 0.35913 Eigenvalues --- 0.42629 0.56303 RFO step: Lambda=-1.18048544D-01 EMin= 4.15505251D-03 Quartic linear search produced a step of 0.39466. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.861 Iteration 1 RMS(Cart)= 0.07547028 RMS(Int)= 0.03054176 Iteration 2 RMS(Cart)= 0.03126180 RMS(Int)= 0.00803996 Iteration 3 RMS(Cart)= 0.00977685 RMS(Int)= 0.00298427 Iteration 4 RMS(Cart)= 0.00002311 RMS(Int)= 0.00298423 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00298423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09251 0.00162 0.00082 0.00309 0.00391 2.09642 R2 2.09869 0.00150 0.00145 0.00265 0.00410 2.10279 R3 2.92291 -0.00885 0.00307 -0.02233 -0.01775 2.90515 R4 2.86763 -0.00195 -0.01129 0.00729 -0.00427 2.86336 R5 2.09322 0.00108 0.00001 0.00228 0.00229 2.09551 R6 2.09094 0.00029 0.00041 0.00047 0.00088 2.09181 R7 2.86466 0.00730 -0.01209 0.01415 0.00257 2.86724 R8 2.43211 -0.03582 0.08739 -0.10399 -0.01660 2.41551 R9 2.05951 -0.01032 -0.00811 -0.01842 -0.02652 2.03298 R10 3.05000 -0.06082 0.10337 -0.14025 -0.03767 3.01233 R11 2.11324 -0.01361 0.01696 -0.03228 -0.01532 2.09791 R12 2.54590 -0.03642 0.00450 -0.04908 -0.04593 2.49997 R13 2.01126 -0.00627 -0.00987 -0.00869 -0.01856 1.99270 R14 3.82790 -0.07891 -0.09061 -0.40321 -0.49361 3.33428 R15 2.04810 -0.00585 -0.01364 -0.00744 -0.02108 2.02702 R16 2.06426 -0.00046 -0.00686 0.00159 -0.00526 2.05900 A1 1.85054 -0.00352 0.00037 -0.00879 -0.00793 1.84261 A2 1.85446 0.00395 -0.01606 0.01214 -0.00517 1.84929 A3 1.94858 0.01049 0.01210 0.03064 0.04282 1.99140 A4 1.93394 0.00351 0.00951 0.00737 0.01627 1.95021 A5 1.84652 0.00409 -0.01281 0.02004 0.00460 1.85112 A6 2.02353 -0.01749 0.00691 -0.05790 -0.04699 1.97654 A7 1.84757 -0.00234 -0.01344 0.00127 -0.01389 1.83368 A8 1.95888 0.00548 0.01157 0.00340 0.01610 1.97498 A9 2.00684 -0.01004 0.00267 -0.03213 -0.02805 1.97879 A10 1.85300 -0.00148 0.00105 -0.00259 -0.00109 1.85190 A11 1.94043 0.00882 0.01216 0.02520 0.03827 1.97870 A12 1.85261 0.00044 -0.01350 0.00747 -0.00783 1.84478 A13 1.72241 0.00650 -0.04988 0.04201 -0.00840 1.71402 A14 1.94063 0.01821 0.00609 0.06356 0.06190 2.00253 A15 1.97487 0.00675 -0.01879 0.01696 -0.01058 1.96429 A16 1.66878 -0.00521 -0.04885 -0.01161 -0.05568 1.61310 A17 1.35590 0.00968 0.13763 0.06918 0.20969 1.56558 A18 2.36768 -0.02489 0.01735 -0.07997 -0.06725 2.30043 A19 1.93212 0.00010 0.02506 0.00700 0.03170 1.96382 A20 2.15129 0.00651 0.00656 0.01423 0.01631 2.16760 A21 2.08468 0.00081 -0.01864 0.01682 -0.00338 2.08130 A22 2.23563 0.00698 0.02141 0.01495 0.03780 2.27344 A23 1.91640 0.01400 0.00090 0.06052 0.05789 1.97429 A24 2.11559 -0.02010 -0.02144 -0.06909 -0.08926 2.02634 A25 1.51410 0.01287 0.02081 0.07088 0.09145 1.60555 A26 1.90518 0.00433 -0.00109 0.01784 0.02491 1.93009 A27 1.94629 0.00389 0.00844 0.02667 0.03447 1.98075 A28 2.54515 -0.02634 -0.02098 -0.12353 -0.14700 2.39815 A29 1.60312 0.00334 -0.01286 0.00842 -0.01046 1.59266 A30 1.89897 0.00580 0.01225 0.02351 0.02724 1.92621 D1 -0.83697 -0.00503 -0.00918 -0.04588 -0.05489 -0.89186 D2 1.17708 -0.00538 -0.00966 -0.04650 -0.05634 1.12074 D3 -2.98618 -0.00810 -0.01653 -0.05833 -0.07553 -3.06171 D4 1.16556 -0.00526 -0.01266 -0.04588 -0.05910 1.10646 D5 -3.10357 -0.00561 -0.01314 -0.04650 -0.06055 3.11907 D6 -0.98365 -0.00833 -0.02001 -0.05833 -0.07974 -1.06339 D7 -3.01314 -0.00980 -0.01725 -0.05561 -0.07443 -3.08757 D8 -0.99909 -0.01015 -0.01773 -0.05623 -0.07587 -1.07496 D9 1.12084 -0.01287 -0.02460 -0.06806 -0.09506 1.02577 D10 2.83830 0.00738 -0.00977 0.01685 0.00463 2.84293 D11 -0.84362 -0.01362 -0.02278 -0.07664 -0.09872 -0.94235 D12 1.25508 -0.00107 -0.00324 -0.01872 -0.02192 1.23316 D13 0.83295 0.00403 -0.00921 0.00066 -0.01068 0.82228 D14 -2.84897 -0.01697 -0.02222 -0.09283 -0.11403 -2.96300 D15 -0.75027 -0.00443 -0.00268 -0.03491 -0.03723 -0.78749 D16 -1.31799 0.00785 -0.01635 0.01382 -0.00472 -1.32271 D17 1.28327 -0.01315 -0.02936 -0.07968 -0.10808 1.17520 D18 -2.90121 -0.00060 -0.00982 -0.02175 -0.03127 -2.93248 D19 -1.72924 -0.01268 -0.08756 -0.06281 -0.15131 -1.88056 D20 2.81701 -0.01371 -0.01223 -0.08167 -0.09891 2.71810 D21 -0.32855 0.00107 0.04247 0.03115 0.07298 -0.25557 D22 2.45512 -0.00912 -0.08107 -0.06062 -0.14135 2.31377 D23 0.71819 -0.01015 -0.00574 -0.07948 -0.08895 0.62924 D24 -2.42738 0.00463 0.04897 0.03333 0.08295 -2.34443 D25 0.44748 -0.01203 -0.08109 -0.07437 -0.15497 0.29251 D26 -1.28945 -0.01306 -0.00576 -0.09323 -0.10257 -1.39202 D27 1.84817 0.00172 0.04894 0.01959 0.06932 1.91750 D28 2.97301 -0.00742 -0.03313 -0.05906 -0.08690 2.88612 D29 0.33408 -0.02236 -0.05169 -0.14043 -0.18990 0.14418 D30 -1.66451 0.00249 -0.02499 0.01266 -0.00879 -1.67330 D31 1.97975 -0.01245 -0.04355 -0.06871 -0.11179 1.86795 D32 -0.17388 0.01247 0.03726 0.09200 0.12348 -0.05040 D33 -2.81281 -0.00247 0.01870 0.01063 0.02047 -2.79233 D34 2.57023 0.01552 0.02739 0.07945 0.10628 2.67651 D35 -0.76079 0.01872 0.02954 0.11102 0.14293 -0.61786 D36 -0.02745 -0.00067 -0.00693 -0.00592 -0.01302 -0.04047 D37 2.92472 0.00253 -0.00478 0.02566 0.02362 2.94834 D38 1.15460 -0.00302 -0.00284 -0.02734 -0.03147 1.12313 D39 -0.94165 -0.01216 -0.02075 -0.08303 -0.09755 -1.03920 D40 3.09976 0.00088 0.00697 -0.00015 0.00532 3.10508 D41 -2.16115 0.00303 0.00472 0.01106 0.01299 -2.14816 D42 2.02579 -0.00612 -0.01320 -0.04463 -0.05309 1.97270 D43 -0.21599 0.00692 0.01453 0.03825 0.04978 -0.16621 Item Value Threshold Converged? Maximum Force 0.078906 0.000450 NO RMS Force 0.015191 0.000300 NO Maximum Displacement 0.407742 0.001800 NO RMS Displacement 0.102135 0.001200 NO Predicted change in Energy=-7.497686D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198964 -0.743338 -0.157232 2 1 0 -2.235145 -1.114410 -0.018094 3 1 0 -0.887354 -1.098124 -1.164822 4 6 0 -1.287425 0.790223 -0.095760 5 1 0 -2.088321 1.061654 -0.813073 6 1 0 -1.617855 1.168011 0.890854 7 6 0 0.033425 1.481234 -0.378581 8 1 0 0.290946 1.875897 0.809612 9 1 0 -0.055018 2.489479 -0.743253 10 6 0 1.273537 0.482258 -0.306602 11 1 0 2.192103 0.911513 -0.758764 12 6 0 1.164585 -0.830771 -0.187364 13 1 0 1.820108 -1.599250 -0.490161 14 6 0 -0.197308 -1.324271 0.820063 15 1 0 -0.526647 -1.176566 1.830163 16 1 0 0.022119 -2.376711 0.642872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109380 0.000000 3 H 1.112750 1.769686 0.000000 4 C 1.537339 2.128810 2.206537 0.000000 5 H 2.116383 2.321379 2.496135 1.108895 0.000000 6 H 2.219732 2.533117 3.145601 1.106939 1.770880 7 C 2.552744 3.466083 2.849404 1.517277 2.206046 8 H 3.164650 4.001021 3.759200 2.118877 2.992826 9 H 3.478956 4.273970 3.706939 2.196712 2.485534 10 C 2.763631 3.865674 2.811335 2.588015 3.448812 11 H 3.820956 4.924782 3.699538 3.544206 4.283400 12 C 2.365357 3.415737 2.288527 2.940810 3.814994 13 H 3.155665 4.111325 2.834898 3.939783 4.739251 14 C 1.515224 2.213443 2.113546 2.549150 3.454808 15 H 2.142296 2.517714 3.017648 2.855909 3.799362 16 H 2.190689 2.669367 2.393676 3.505702 4.289066 6 7 8 9 10 6 H 0.000000 7 C 2.106252 0.000000 8 H 2.037455 1.278233 0.000000 9 H 2.618977 1.075809 1.705158 0.000000 10 C 3.203795 1.594056 2.038050 2.446357 0.000000 11 H 4.159664 2.264732 2.646552 2.745863 1.110169 12 C 3.591609 2.580980 3.013844 3.580573 1.322926 13 H 4.624341 3.562874 4.013028 4.505314 2.159886 14 C 2.869570 3.059550 3.237217 4.124183 2.587721 15 H 2.751378 3.500877 3.320771 4.503864 3.249327 16 H 3.913574 3.990894 4.264358 5.060345 3.262093 11 12 13 14 15 11 H 0.000000 12 C 2.101868 0.000000 13 H 2.552344 1.054494 0.000000 14 C 3.633278 1.764427 2.421212 0.000000 15 H 4.295838 2.655231 3.327135 1.072652 0.000000 16 H 4.181607 2.093908 2.262957 1.089576 1.775148 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 0.597429 -1.113202 -0.408946 2 1 0 0.913002 -2.174690 -0.475147 3 1 0 0.735723 -0.696103 -1.431255 4 6 0 -0.884193 -1.137523 0.000467 5 1 0 -1.369940 -1.830111 -0.716484 6 1 0 -1.050981 -1.569619 1.005847 7 6 0 -1.522122 0.238719 0.034128 8 1 0 -1.616105 0.365269 1.302604 9 1 0 -2.590586 0.242819 -0.091295 10 6 0 -0.444331 1.412834 0.005220 11 1 0 -0.896267 2.399150 -0.230171 12 6 0 0.849703 1.229323 -0.199548 13 1 0 1.575346 1.880997 -0.600448 14 6 0 1.457632 -0.268096 0.508522 15 1 0 1.519678 -0.712663 1.482736 16 1 0 2.455422 -0.077377 0.114546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6394034 4.3089492 2.5434759 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 145.4386892709 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\prod_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976430 0.011187 0.013603 0.215114 Ang= 24.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112718275780 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0054 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 -0.022605498 -0.003326683 0.000199375 2 1 0.002181407 -0.004894812 0.002760063 3 1 -0.007399581 0.004888640 -0.004647032 4 6 -0.005032596 -0.005588219 -0.015406052 5 1 0.002752219 0.006059624 -0.001291690 6 1 -0.005623617 -0.007135760 0.000792098 7 6 0.050271437 -0.019146438 0.120836681 8 1 -0.009136645 -0.006354002 -0.041861825 9 1 0.013992031 -0.009325854 -0.024891482 10 6 -0.025980619 0.043718861 -0.067455428 11 1 -0.008695246 0.000633042 0.005173331 12 6 -0.045588023 0.003017739 0.087990959 13 1 0.003347310 -0.004908019 0.005978520 14 6 0.044413850 -0.000480413 -0.083583443 15 1 0.024651054 0.014181199 0.006736486 16 1 -0.011547482 -0.011338906 0.008669438 ------------------------------------------------------------------- Cartesian Forces: Max 0.120836681 RMS 0.031834875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062551950 RMS 0.013152895 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 3 4 DE= -8.45D-02 DEPred=-7.50D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 8.21D-01 DXNew= 8.4853D-01 2.4641D+00 Trust test= 1.13D+00 RLast= 8.21D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00414 0.00785 0.01291 0.01634 0.01779 Eigenvalues --- 0.02512 0.03000 0.03306 0.03561 0.04618 Eigenvalues --- 0.04778 0.05881 0.06263 0.06837 0.07239 Eigenvalues --- 0.08243 0.08391 0.08429 0.09313 0.10603 Eigenvalues --- 0.12117 0.14783 0.15265 0.15904 0.17455 Eigenvalues --- 0.18135 0.22436 0.27205 0.27907 0.28122 Eigenvalues --- 0.32458 0.32845 0.32848 0.32954 0.33062 Eigenvalues --- 0.33064 0.33282 0.34999 0.35802 0.36264 Eigenvalues --- 0.41275 0.63003 RFO step: Lambda=-4.39286387D-02 EMin= 4.14397692D-03 Quartic linear search produced a step of 0.99196. Iteration 1 RMS(Cart)= 0.08592150 RMS(Int)= 0.05022475 Iteration 2 RMS(Cart)= 0.03369698 RMS(Int)= 0.02593497 Iteration 3 RMS(Cart)= 0.02973752 RMS(Int)= 0.00708381 Iteration 4 RMS(Cart)= 0.00346980 RMS(Int)= 0.00658594 Iteration 5 RMS(Cart)= 0.00000920 RMS(Int)= 0.00658594 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.00658594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09642 -0.00005 0.00388 -0.00377 0.00010 2.09653 R2 2.10279 0.00058 0.00407 -0.00068 0.00339 2.10618 R3 2.90515 0.00115 -0.01761 0.02610 0.00977 2.91492 R4 2.86336 0.00662 -0.00424 0.04298 0.04354 2.90689 R5 2.09551 0.00033 0.00227 -0.00114 0.00113 2.09664 R6 2.09181 -0.00005 0.00087 -0.00082 0.00005 2.09187 R7 2.86724 0.01209 0.00255 0.03091 0.03376 2.90099 R8 2.41551 -0.04272 -0.01646 -0.09633 -0.11279 2.30272 R9 2.03298 -0.00145 -0.02631 0.01461 -0.01170 2.02128 R10 3.01233 -0.05878 -0.03736 -0.10585 -0.14535 2.86698 R11 2.09791 -0.00906 -0.01520 -0.00805 -0.02325 2.07466 R12 2.49997 0.00524 -0.04556 0.05890 0.01079 2.51076 R13 1.99270 0.00394 -0.01841 0.02717 0.00876 2.00146 R14 3.33428 -0.06255 -0.48964 -0.17675 -0.66865 2.66563 R15 2.02702 0.00073 -0.02091 0.01342 -0.00749 2.01953 R16 2.05900 0.00722 -0.00522 0.03071 0.02549 2.08449 A1 1.84261 -0.00316 -0.00787 -0.00833 -0.01638 1.82623 A2 1.84929 0.00569 -0.00513 0.02928 0.02485 1.87414 A3 1.99140 0.00784 0.04247 0.00945 0.05020 2.04160 A4 1.95021 0.00188 0.01613 -0.00350 0.01015 1.96036 A5 1.85112 0.00300 0.00456 0.00387 0.00708 1.85820 A6 1.97654 -0.01452 -0.04661 -0.03009 -0.07229 1.90425 A7 1.83368 -0.00181 -0.01378 0.01054 -0.00156 1.83212 A8 1.97498 0.00299 0.01597 -0.00730 0.00614 1.98112 A9 1.97879 -0.00405 -0.02783 0.01156 -0.01494 1.96384 A10 1.85190 -0.00058 -0.00109 -0.00332 -0.00425 1.84765 A11 1.97870 0.00502 0.03797 -0.00683 0.03002 2.00872 A12 1.84478 -0.00108 -0.00777 -0.00601 -0.01347 1.83131 A13 1.71402 0.00954 -0.00833 0.04768 0.02923 1.74324 A14 2.00253 0.00941 0.06140 0.00982 0.05611 2.05864 A15 1.96429 0.00933 -0.01050 0.03653 0.00791 1.97219 A16 1.61310 0.00167 -0.05523 0.03010 -0.01209 1.60101 A17 1.56558 -0.00061 0.20800 -0.05024 0.16632 1.73190 A18 2.30043 -0.02083 -0.06671 -0.05096 -0.12106 2.17936 A19 1.96382 0.00050 0.03145 0.00050 0.03198 1.99580 A20 2.16760 -0.00344 0.01617 -0.02650 -0.02156 2.14603 A21 2.08130 0.00704 -0.00335 0.03624 0.02985 2.11115 A22 2.27344 -0.00372 0.03750 -0.05860 -0.02074 2.25269 A23 1.97429 0.01519 0.05742 0.06965 0.11943 2.09372 A24 2.02634 -0.01054 -0.08854 -0.00185 -0.08992 1.93641 A25 1.60555 0.01279 0.09072 0.08547 0.17641 1.78196 A26 1.93009 0.00416 0.02471 -0.03047 0.01045 1.94053 A27 1.98075 0.00054 0.03419 -0.03048 -0.01235 1.96840 A28 2.39815 -0.02600 -0.14582 -0.11439 -0.26379 2.13436 A29 1.59266 0.01036 -0.01038 0.13225 0.11405 1.70672 A30 1.92621 -0.00014 0.02702 -0.02678 -0.00628 1.91993 D1 -0.89186 -0.00599 -0.05445 -0.04609 -0.09948 -0.99135 D2 1.12074 -0.00627 -0.05588 -0.04738 -0.10245 1.01829 D3 -3.06171 -0.00848 -0.07492 -0.05216 -0.12666 3.09482 D4 1.10646 -0.00557 -0.05863 -0.04106 -0.09940 1.00706 D5 3.11907 -0.00585 -0.06006 -0.04235 -0.10237 3.01670 D6 -1.06339 -0.00806 -0.07910 -0.04712 -0.12657 -1.18996 D7 -3.08757 -0.01055 -0.07383 -0.05975 -0.13244 3.06317 D8 -1.07496 -0.01083 -0.07526 -0.06104 -0.13541 -1.21037 D9 1.02577 -0.01305 -0.09430 -0.06581 -0.15962 0.86615 D10 2.84293 0.00945 0.00460 0.07471 0.07711 2.92004 D11 -0.94235 -0.01097 -0.09793 -0.02274 -0.11712 -1.05947 D12 1.23316 -0.00746 -0.02174 -0.10536 -0.12662 1.10654 D13 0.82228 0.00720 -0.01059 0.07734 0.06458 0.88686 D14 -2.96300 -0.01322 -0.11312 -0.02011 -0.12965 -3.09265 D15 -0.78749 -0.00972 -0.03693 -0.10273 -0.13915 -0.92664 D16 -1.32271 0.01177 -0.00468 0.09771 0.09017 -1.23254 D17 1.17520 -0.00865 -0.10721 0.00025 -0.10407 1.07113 D18 -2.93248 -0.00514 -0.03102 -0.08237 -0.11356 -3.04604 D19 -1.88056 -0.00677 -0.15009 -0.00116 -0.14845 -2.02901 D20 2.71810 -0.01508 -0.09812 -0.05966 -0.16220 2.55590 D21 -0.25557 -0.00184 0.07240 -0.02991 0.05087 -0.20470 D22 2.31377 -0.00511 -0.14021 -0.01858 -0.15743 2.15634 D23 0.62924 -0.01341 -0.08823 -0.07708 -0.17118 0.45806 D24 -2.34443 -0.00018 0.08228 -0.04733 0.04190 -2.30253 D25 0.29251 -0.00636 -0.15372 -0.00731 -0.15942 0.13309 D26 -1.39202 -0.01467 -0.10174 -0.06581 -0.17318 -1.56519 D27 1.91750 -0.00143 0.06877 -0.03606 0.03990 1.95740 D28 2.88612 -0.00509 -0.08620 -0.00912 -0.08149 2.80463 D29 0.14418 -0.01792 -0.18837 -0.04598 -0.22133 -0.07714 D30 -1.67330 0.00555 -0.00872 0.02366 0.02632 -1.64698 D31 1.86795 -0.00729 -0.11090 -0.01320 -0.11353 1.75443 D32 -0.05040 0.00638 0.12248 0.01697 0.12533 0.07493 D33 -2.79233 -0.00645 0.02031 -0.01989 -0.01451 -2.80684 D34 2.67651 0.01061 0.10543 0.01369 0.12035 2.79686 D35 -0.61786 0.01777 0.14178 0.09209 0.24167 -0.37619 D36 -0.04047 -0.00144 -0.01292 -0.01668 -0.02782 -0.06829 D37 2.94834 0.00572 0.02343 0.06172 0.09350 3.04184 D38 1.12313 -0.00541 -0.03122 -0.07555 -0.11789 1.00523 D39 -1.03920 -0.00931 -0.09676 -0.05037 -0.13609 -1.17529 D40 3.10508 -0.00387 0.00528 -0.09646 -0.08565 3.01943 D41 -2.14816 0.00092 0.01288 -0.01550 -0.01435 -2.16251 D42 1.97270 -0.00298 -0.05266 0.00968 -0.03255 1.94015 D43 -0.16621 0.00246 0.04938 -0.03640 0.01789 -0.14832 Item Value Threshold Converged? Maximum Force 0.062552 0.000450 NO RMS Force 0.013153 0.000300 NO Maximum Displacement 0.541977 0.001800 NO RMS Displacement 0.119032 0.001200 NO Predicted change in Energy=-9.885111D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229734 -0.755617 -0.210166 2 1 0 -2.242879 -1.155518 0.000697 3 1 0 -1.008122 -1.084959 -1.251619 4 6 0 -1.305211 0.779945 -0.084893 5 1 0 -2.095144 1.087463 -0.800727 6 1 0 -1.646938 1.125587 0.909658 7 6 0 0.058364 1.454398 -0.290874 8 1 0 0.217662 1.945374 0.812946 9 1 0 0.076314 2.416830 -0.757226 10 6 0 1.212907 0.470154 -0.288355 11 1 0 2.132343 0.849717 -0.752982 12 6 0 1.057519 -0.825661 -0.039367 13 1 0 1.700311 -1.632980 -0.277711 14 6 0 -0.077747 -1.276261 0.666251 15 1 0 -0.239845 -1.042053 1.696282 16 1 0 0.092988 -2.359592 0.547943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109435 0.000000 3 H 1.114542 1.760085 0.000000 4 C 1.542512 2.152339 2.219770 0.000000 5 H 2.120057 2.386434 2.470695 1.109495 0.000000 6 H 2.228675 2.526815 3.156852 1.106967 1.768547 7 C 2.559274 3.491761 2.916978 1.535140 2.243254 8 H 3.230645 4.040983 3.866251 2.117424 2.947715 9 H 3.474113 4.326057 3.699047 2.245002 2.546437 10 C 2.734068 3.829990 2.877364 2.545248 3.403939 11 H 3.765011 4.871506 3.722114 3.502569 4.234436 12 C 2.294691 3.317083 2.409080 2.857016 3.765501 13 H 3.059329 3.981737 2.929921 3.859087 4.698918 14 C 1.538262 2.268334 2.140192 2.509755 3.436438 15 H 2.167134 2.626791 3.046673 2.761751 3.769884 16 H 2.212929 2.684315 2.464865 3.494586 4.299886 6 7 8 9 10 6 H 0.000000 7 C 2.111267 0.000000 8 H 2.039150 1.218545 0.000000 9 H 2.723124 1.069617 1.645506 0.000000 10 C 3.169154 1.517140 2.092762 2.302440 0.000000 11 H 4.138047 2.209201 2.705291 2.585172 1.097865 12 C 3.467291 2.502047 3.018350 3.462923 1.328638 13 H 4.497067 3.496865 4.023978 4.389562 2.158899 14 C 2.879319 2.896742 3.238474 3.960926 2.372135 15 H 2.701361 3.204682 3.148701 4.252473 2.887221 16 H 3.912116 3.905296 4.314916 4.951560 3.156117 11 12 13 14 15 11 H 0.000000 12 C 2.114565 0.000000 13 H 2.564433 1.059128 0.000000 14 C 3.379127 1.410591 2.044456 0.000000 15 H 3.899354 2.177719 2.830203 1.068687 0.000000 16 H 4.018835 1.904783 1.947603 1.103066 1.779148 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 0.387182 -1.250311 -0.368806 2 1 0 0.549950 -2.344399 -0.283230 3 1 0 0.571685 -1.021392 -1.443868 4 6 0 -1.070561 -0.967305 0.048607 5 1 0 -1.688927 -1.593289 -0.627224 6 1 0 -1.309129 -1.304248 1.075706 7 6 0 -1.405447 0.530811 0.036124 8 1 0 -1.636770 0.703227 1.220022 9 1 0 -2.399271 0.820153 -0.233460 10 6 0 -0.177897 1.411461 -0.102757 11 1 0 -0.389897 2.432847 -0.445007 12 6 0 1.059973 0.929010 -0.116777 13 1 0 1.947648 1.378798 -0.479374 14 6 0 1.327942 -0.339651 0.438611 15 1 0 1.246910 -0.532756 1.486579 16 1 0 2.380646 -0.423037 0.119841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9762282 4.5310474 2.6789435 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 147.7282933606 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\prod_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995386 0.029508 0.009463 0.090814 Ang= 11.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.497069554154E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 1.0023 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 -0.020558466 0.002148779 0.002432151 2 1 0.006631183 -0.004122395 0.005172647 3 1 -0.004890275 0.005463022 -0.000659569 4 6 -0.004281189 -0.002716773 -0.016841922 5 1 0.005706126 0.007242568 -0.000871310 6 1 -0.005351785 -0.007874897 0.000163629 7 6 0.015167255 -0.000212984 0.087556754 8 1 -0.001130304 -0.009813358 -0.025851020 9 1 0.004109268 -0.004101043 -0.025128932 10 6 0.002568819 0.032200623 -0.050419363 11 1 -0.002777354 0.000727991 0.003107077 12 6 0.062632839 0.037121187 -0.003272436 13 1 0.025607102 -0.002027336 -0.006436297 14 6 -0.065266648 -0.040528770 0.002229455 15 1 0.003802709 0.005966595 0.015376848 16 1 -0.021969281 -0.019473210 0.013442288 ------------------------------------------------------------------- Cartesian Forces: Max 0.087556754 RMS 0.023822640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106116854 RMS 0.014273815 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.30D-02 DEPred=-9.89D-02 R= 6.37D-01 TightC=F SS= 1.41D+00 RLast= 1.14D+00 DXNew= 1.4270D+00 3.4156D+00 Trust test= 6.37D-01 RLast= 1.14D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00409 0.00753 0.01336 0.01664 0.02096 Eigenvalues --- 0.02488 0.03066 0.03518 0.04422 0.04775 Eigenvalues --- 0.05136 0.05838 0.07216 0.07425 0.07804 Eigenvalues --- 0.07920 0.08258 0.09389 0.10307 0.11954 Eigenvalues --- 0.14086 0.15451 0.15828 0.17203 0.18342 Eigenvalues --- 0.21800 0.24181 0.26574 0.27461 0.28059 Eigenvalues --- 0.29027 0.32613 0.32847 0.32851 0.32969 Eigenvalues --- 0.33064 0.33065 0.33567 0.35251 0.35958 Eigenvalues --- 0.39151 0.63524 RFO step: Lambda=-6.84147139D-02 EMin= 4.09206147D-03 Quartic linear search produced a step of -0.12404. Iteration 1 RMS(Cart)= 0.06510348 RMS(Int)= 0.01262410 Iteration 2 RMS(Cart)= 0.01643399 RMS(Int)= 0.00185668 Iteration 3 RMS(Cart)= 0.00006353 RMS(Int)= 0.00185572 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00185572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09653 -0.00359 -0.00001 -0.00548 -0.00549 2.09104 R2 2.10618 -0.00197 -0.00042 -0.00212 -0.00254 2.10364 R3 2.91492 0.00118 -0.00121 0.00049 0.00060 2.91553 R4 2.90689 0.00901 -0.00540 0.03323 0.02584 2.93274 R5 2.09664 -0.00149 -0.00014 -0.00176 -0.00190 2.09474 R6 2.09187 -0.00066 -0.00001 -0.00107 -0.00108 2.09079 R7 2.90099 0.01253 -0.00419 0.04651 0.04418 2.94518 R8 2.30272 -0.02752 0.01399 -0.12323 -0.10924 2.19348 R9 2.02128 0.00734 0.00145 0.00542 0.00687 2.02815 R10 2.86698 -0.01669 0.01803 -0.12802 -0.10946 2.75752 R11 2.07466 -0.00339 0.00288 -0.02466 -0.02178 2.05289 R12 2.51076 0.01759 -0.00134 0.00260 0.00043 2.51119 R13 2.00146 0.01853 -0.00109 0.03155 0.03046 2.03192 R14 2.66563 0.10612 0.08294 0.24288 0.32485 2.99048 R15 2.01953 0.01555 0.00093 0.02525 0.02618 2.04571 R16 2.08449 0.01428 -0.00316 0.03238 0.02922 2.11371 A1 1.82623 -0.00041 0.00203 -0.00480 -0.00259 1.82364 A2 1.87414 0.00667 -0.00308 0.03286 0.02994 1.90408 A3 2.04160 -0.00321 -0.00623 -0.00287 -0.00941 2.03219 A4 1.96036 -0.00329 -0.00126 -0.01593 -0.01734 1.94301 A5 1.85820 0.00493 -0.00088 0.03036 0.02963 1.88783 A6 1.90425 -0.00486 0.00897 -0.03969 -0.03051 1.87374 A7 1.83212 0.00249 0.00019 0.01344 0.01240 1.84452 A8 1.98112 -0.00922 -0.00076 -0.03909 -0.03967 1.94145 A9 1.96384 0.01018 0.00185 0.03249 0.03627 2.00011 A10 1.84765 0.00146 0.00053 -0.00136 -0.00051 1.84715 A11 2.00872 -0.00805 -0.00372 -0.02298 -0.02788 1.98085 A12 1.83131 0.00188 0.00167 0.01242 0.01423 1.84554 A13 1.74324 0.00275 -0.00363 0.05009 0.04388 1.78712 A14 2.05864 -0.00556 -0.00696 -0.00481 -0.01698 2.04166 A15 1.97219 0.01951 -0.00098 0.07037 0.06684 2.03904 A16 1.60101 0.00557 0.00150 0.03178 0.03634 1.63735 A17 1.73190 -0.00094 -0.02063 0.08374 0.05923 1.79113 A18 2.17936 -0.01745 0.01502 -0.13467 -0.12023 2.05913 A19 1.99580 0.00495 -0.00397 0.02064 0.01553 2.01133 A20 2.14603 -0.00901 0.00267 -0.01940 -0.01863 2.12740 A21 2.11115 0.00517 -0.00370 0.02495 0.02129 2.13245 A22 2.25269 -0.01516 0.00257 -0.04021 -0.03677 2.21592 A23 2.09372 -0.00529 -0.01481 0.01594 -0.00230 2.09142 A24 1.93641 0.02061 0.01115 0.02646 0.03860 1.97501 A25 1.78196 -0.00263 -0.02188 0.04763 0.02360 1.80556 A26 1.94053 0.00159 -0.00130 0.00515 -0.00013 1.94040 A27 1.96840 -0.00430 0.00153 -0.00404 -0.00346 1.96494 A28 2.13436 -0.00982 0.03272 -0.15228 -0.11908 2.01528 A29 1.70672 0.02198 -0.01415 0.13438 0.12134 1.82806 A30 1.91993 -0.00536 0.00078 -0.01683 -0.01309 1.90684 D1 -0.99135 -0.00452 0.01234 -0.06262 -0.05015 -1.04150 D2 1.01829 -0.00587 0.01271 -0.07564 -0.06308 0.95521 D3 3.09482 -0.00261 0.01571 -0.06378 -0.04750 3.04732 D4 1.00706 -0.00280 0.01233 -0.05735 -0.04503 0.96203 D5 3.01670 -0.00415 0.01270 -0.07037 -0.05796 2.95874 D6 -1.18996 -0.00088 0.01570 -0.05851 -0.04237 -1.23234 D7 3.06317 -0.00182 0.01643 -0.05505 -0.03804 3.02513 D8 -1.21037 -0.00317 0.01680 -0.06807 -0.05097 -1.26134 D9 0.86615 0.00009 0.01980 -0.05621 -0.03539 0.83077 D10 2.92004 0.01087 -0.00956 0.08288 0.07444 2.99449 D11 -1.05947 -0.00224 0.01453 -0.06978 -0.05582 -1.11529 D12 1.10654 -0.01134 0.01571 -0.09108 -0.07568 1.03086 D13 0.88686 0.00973 -0.00801 0.06890 0.06204 0.94890 D14 -3.09265 -0.00339 0.01608 -0.08377 -0.06822 3.12231 D15 -0.92664 -0.01248 0.01726 -0.10506 -0.08808 -1.01472 D16 -1.23254 0.01348 -0.01118 0.09230 0.08292 -1.14962 D17 1.07113 0.00037 0.01291 -0.06037 -0.04734 1.02379 D18 -3.04604 -0.00873 0.01409 -0.08167 -0.06720 -3.11325 D19 -2.02901 0.00203 0.01841 -0.05260 -0.03680 -2.06581 D20 2.55590 -0.00459 0.02012 -0.11614 -0.09873 2.45717 D21 -0.20470 0.00796 -0.00631 0.08619 0.08000 -0.12470 D22 2.15634 -0.00322 0.01953 -0.07870 -0.06033 2.09601 D23 0.45806 -0.00984 0.02123 -0.14224 -0.12225 0.33581 D24 -2.30253 0.00272 -0.00520 0.06008 0.05648 -2.24606 D25 0.13309 -0.00200 0.01977 -0.07307 -0.05417 0.07892 D26 -1.56519 -0.00862 0.02148 -0.13661 -0.11609 -1.68128 D27 1.95740 0.00393 -0.00495 0.06571 0.06264 2.02004 D28 2.80463 -0.00187 0.01011 -0.05152 -0.04447 2.76016 D29 -0.07714 -0.00755 0.02745 -0.16621 -0.14174 -0.21889 D30 -1.64698 0.00626 -0.00326 0.06492 0.06278 -1.58421 D31 1.75443 0.00057 0.01408 -0.04977 -0.03450 1.71993 D32 0.07493 0.00780 -0.01555 0.12926 0.10910 0.18403 D33 -2.80684 0.00212 0.00180 0.01457 0.01182 -2.79502 D34 2.79686 0.00668 -0.01493 0.11676 0.10081 2.89767 D35 -0.37619 0.01398 -0.02998 0.21400 0.17923 -0.19696 D36 -0.06829 0.00086 0.00345 -0.00405 -0.00182 -0.07011 D37 3.04184 0.00815 -0.01160 0.09319 0.07661 3.11845 D38 1.00523 -0.00935 0.01462 -0.12340 -0.11010 0.89513 D39 -1.17529 -0.00221 0.01688 -0.06730 -0.05347 -1.22876 D40 3.01943 -0.00791 0.01062 -0.07499 -0.06284 2.95659 D41 -2.16251 -0.00381 0.00178 -0.04370 -0.04314 -2.20565 D42 1.94015 0.00332 0.00404 0.01241 0.01349 1.95364 D43 -0.14832 -0.00237 -0.00222 0.00472 0.00412 -0.14420 Item Value Threshold Converged? Maximum Force 0.106117 0.000450 NO RMS Force 0.014274 0.000300 NO Maximum Displacement 0.325644 0.001800 NO RMS Displacement 0.078398 0.001200 NO Predicted change in Energy=-5.027108D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298588 -0.781474 -0.213804 2 1 0 -2.311536 -1.166128 0.010664 3 1 0 -1.108705 -1.093979 -1.265228 4 6 0 -1.300430 0.755261 -0.076820 5 1 0 -2.050089 1.120302 -0.807238 6 1 0 -1.670495 1.068523 0.917682 7 6 0 0.098938 1.422496 -0.236674 8 1 0 0.254358 1.926239 0.797446 9 1 0 0.137302 2.350429 -0.774573 10 6 0 1.248009 0.528114 -0.331670 11 1 0 2.130029 0.955292 -0.800391 12 6 0 1.156215 -0.765853 -0.043397 13 1 0 1.872635 -1.532775 -0.277338 14 6 0 -0.142517 -1.323553 0.668329 15 1 0 -0.269024 -1.029906 1.702576 16 1 0 -0.043315 -2.436160 0.610292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106530 0.000000 3 H 1.113197 1.754967 0.000000 4 C 1.542830 2.172954 2.206527 0.000000 5 H 2.129241 2.442352 2.449285 1.108491 0.000000 6 H 2.200242 2.495452 3.123639 1.106397 1.766952 7 C 2.609806 3.545777 2.974722 1.558520 2.243920 8 H 3.281155 4.094579 3.903112 2.133752 2.921475 9 H 3.490711 4.356556 3.695568 2.257984 2.509772 10 C 2.866020 3.957020 3.009455 2.571203 3.384420 11 H 3.887911 4.988560 3.860697 3.511640 4.183378 12 C 2.460760 3.491195 2.594302 2.889639 3.797554 13 H 3.259623 4.210066 3.171254 3.917098 4.765225 14 C 1.551937 2.271992 2.173675 2.493487 3.433446 15 H 2.189573 2.655744 3.084968 2.723393 3.754297 16 H 2.234464 2.667838 2.540488 3.498232 4.322609 6 7 8 9 10 6 H 0.000000 7 C 2.142131 0.000000 8 H 2.110732 1.160740 0.000000 9 H 2.788393 1.073250 1.632447 0.000000 10 C 3.220339 1.459215 2.053533 2.179603 0.000000 11 H 4.172358 2.159024 2.648389 2.432701 1.086342 12 C 3.504126 2.438045 2.961034 3.359169 1.328863 13 H 4.555062 3.446924 3.967210 4.282277 2.154152 14 C 2.849372 2.901399 3.276482 3.957071 2.522346 15 H 2.642647 3.148073 3.135599 4.210467 2.977746 16 H 3.876210 3.953076 4.376546 4.986171 3.367748 11 12 13 14 15 11 H 0.000000 12 C 2.117473 0.000000 13 H 2.555448 1.075247 0.000000 14 C 3.537617 1.582495 2.235821 0.000000 15 H 3.995161 2.269241 2.959669 1.082544 0.000000 16 H 4.267950 2.157802 2.296705 1.118527 1.794876 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 1.161662 -0.748459 -0.387479 2 1 0 1.989558 -1.476105 -0.289868 3 1 0 1.144258 -0.490009 -1.470119 4 6 0 -0.155955 -1.421381 0.049997 5 1 0 -0.288787 -2.288685 -0.627419 6 1 0 -0.070942 -1.844338 1.068818 7 6 0 -1.388996 -0.468980 0.089097 8 1 0 -1.694772 -0.503104 1.208317 9 1 0 -2.324355 -0.869183 -0.252673 10 6 0 -1.131616 0.950848 -0.128051 11 1 0 -1.987122 1.530882 -0.462430 12 6 0 0.098580 1.452825 -0.105437 13 1 0 0.407856 2.422124 -0.453236 14 6 0 1.300098 0.568323 0.422105 15 1 0 1.302667 0.374181 1.487095 16 1 0 2.218993 1.145178 0.150125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6942840 4.4873708 2.5853446 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 146.3642080982 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\prod_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.936714 -0.001159 -0.005413 -0.350051 Ang= -40.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.189470238724E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 1.0009 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 0.008338463 0.002604563 0.006780793 2 1 0.006205701 -0.002508207 0.005478508 3 1 -0.000961156 0.003217323 0.002096996 4 6 0.001359220 0.000892664 -0.013687320 5 1 0.005778482 0.006034967 -0.000534280 6 1 -0.002850086 -0.004165241 -0.000224219 7 6 -0.021501665 0.017477375 0.057132384 8 1 -0.001553383 -0.003700313 -0.006110110 9 1 -0.003585448 0.001332315 -0.022700401 10 6 0.009882061 -0.012379382 -0.028061852 11 1 0.004101256 0.000283310 0.000555035 12 6 -0.029456378 -0.020621269 0.031727760 13 1 0.005371799 0.002175645 0.003277363 14 6 0.020755218 -0.001134042 -0.043852333 15 1 0.005178922 0.003211173 0.004376845 16 1 -0.007063008 0.007279117 0.003744832 ------------------------------------------------------------------- Cartesian Forces: Max 0.057132384 RMS 0.015166719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034319739 RMS 0.006205110 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.08D-02 DEPred=-5.03D-02 R= 6.12D-01 TightC=F SS= 1.41D+00 RLast= 6.60D-01 DXNew= 2.4000D+00 1.9792D+00 Trust test= 6.12D-01 RLast= 6.60D-01 DXMaxT set to 1.98D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00390 0.00724 0.01322 0.01623 0.02326 Eigenvalues --- 0.02514 0.02977 0.03619 0.04452 0.04779 Eigenvalues --- 0.05218 0.06013 0.06828 0.07205 0.07579 Eigenvalues --- 0.08186 0.08627 0.09631 0.10609 0.12112 Eigenvalues --- 0.13577 0.15820 0.15982 0.17722 0.18977 Eigenvalues --- 0.21636 0.26252 0.27258 0.27740 0.28600 Eigenvalues --- 0.31708 0.32475 0.32849 0.32853 0.33061 Eigenvalues --- 0.33064 0.33215 0.34897 0.35674 0.37570 Eigenvalues --- 0.43410 0.62358 RFO step: Lambda=-2.03809526D-02 EMin= 3.89708989D-03 Quartic linear search produced a step of -0.05061. Iteration 1 RMS(Cart)= 0.04168750 RMS(Int)= 0.00278599 Iteration 2 RMS(Cart)= 0.00237399 RMS(Int)= 0.00149351 Iteration 3 RMS(Cart)= 0.00000654 RMS(Int)= 0.00149348 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00149348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09104 -0.00370 0.00028 -0.01099 -0.01071 2.08033 R2 2.10364 -0.00305 0.00013 -0.00839 -0.00826 2.09537 R3 2.91553 -0.00008 -0.00003 -0.00927 -0.00963 2.90590 R4 2.93274 -0.01109 -0.00131 -0.02524 -0.02659 2.90615 R5 2.09474 -0.00157 0.00010 -0.00457 -0.00448 2.09027 R6 2.09079 -0.00043 0.00005 -0.00137 -0.00132 2.08947 R7 2.94518 -0.01362 -0.00224 -0.02869 -0.03023 2.91495 R8 2.19348 -0.00726 0.00553 -0.04006 -0.03453 2.15895 R9 2.02815 0.01240 -0.00035 0.03183 0.03148 2.05963 R10 2.75752 0.02329 0.00554 0.03261 0.03901 2.79652 R11 2.05289 0.00320 0.00110 0.00271 0.00381 2.05670 R12 2.51119 0.00856 -0.00002 0.01272 0.01256 2.52374 R13 2.03192 0.00131 -0.00154 0.01151 0.00997 2.04189 R14 2.99048 -0.03432 -0.01644 -0.09080 -0.10829 2.88219 R15 2.04571 0.00445 -0.00133 0.01877 0.01744 2.06315 R16 2.11371 -0.00806 -0.00148 -0.01189 -0.01337 2.10034 A1 1.82364 0.00291 0.00013 0.01462 0.01468 1.83832 A2 1.90408 -0.00316 -0.00152 0.01023 0.00964 1.91372 A3 2.03219 -0.00394 0.00048 -0.04314 -0.04338 1.98881 A4 1.94301 -0.00020 0.00088 -0.01222 -0.01239 1.93063 A5 1.88783 -0.00375 -0.00150 0.00029 -0.00107 1.88676 A6 1.87374 0.00787 0.00154 0.02861 0.03093 1.90467 A7 1.84452 0.00500 -0.00063 0.04071 0.04014 1.88466 A8 1.94145 -0.00215 0.00201 -0.02489 -0.02277 1.91868 A9 2.00011 -0.00183 -0.00184 -0.00875 -0.01071 1.98940 A10 1.84715 0.00000 0.00003 0.00411 0.00441 1.85155 A11 1.98085 -0.00253 0.00141 -0.03438 -0.03311 1.94773 A12 1.84554 0.00142 -0.00072 0.02189 0.02146 1.86700 A13 1.78712 0.00325 -0.00222 0.05634 0.05444 1.84156 A14 2.04166 -0.00222 0.00086 -0.04409 -0.05009 1.99157 A15 2.03904 -0.00589 -0.00338 -0.00912 -0.01715 2.02189 A16 1.63735 0.00418 -0.00184 0.07674 0.07741 1.71476 A17 1.79113 0.00277 -0.00300 0.05904 0.05636 1.84750 A18 2.05913 0.00264 0.00608 -0.05518 -0.05632 2.00281 A19 2.01133 0.00349 -0.00079 0.01843 0.01644 2.02777 A20 2.12740 -0.00229 0.00094 0.00244 0.00180 2.12920 A21 2.13245 -0.00074 -0.00108 -0.00571 -0.00812 2.12432 A22 2.21592 -0.00450 0.00186 -0.03501 -0.03208 2.18384 A23 2.09142 0.00202 0.00012 0.00550 0.00330 2.09472 A24 1.97501 0.00237 -0.00195 0.02801 0.02690 2.00192 A25 1.80556 0.00402 -0.00119 0.04206 0.03880 1.84436 A26 1.94040 -0.00128 0.00001 -0.01002 -0.00870 1.93170 A27 1.96494 -0.00033 0.00018 -0.01603 -0.01869 1.94625 A28 2.01528 -0.00316 0.00603 -0.07457 -0.06828 1.94700 A29 1.82806 0.00105 -0.00614 0.08074 0.07579 1.90385 A30 1.90684 -0.00008 0.00066 -0.01692 -0.01586 1.89098 D1 -1.04150 -0.00545 0.00254 -0.09695 -0.09414 -1.13564 D2 0.95521 -0.00373 0.00319 -0.08162 -0.07824 0.87697 D3 3.04732 -0.00478 0.00240 -0.07786 -0.07460 2.97272 D4 0.96203 -0.00390 0.00228 -0.08007 -0.07771 0.88432 D5 2.95874 -0.00218 0.00293 -0.06473 -0.06180 2.89694 D6 -1.23234 -0.00323 0.00214 -0.06098 -0.05817 -1.29050 D7 3.02513 -0.00375 0.00193 -0.06913 -0.06720 2.95793 D8 -1.26134 -0.00203 0.00258 -0.05380 -0.05130 -1.31264 D9 0.83077 -0.00308 0.00179 -0.05004 -0.04767 0.78310 D10 2.99449 -0.00163 -0.00377 0.02340 0.02036 3.01485 D11 -1.11529 -0.00361 0.00282 -0.04559 -0.04269 -1.15798 D12 1.03086 -0.00492 0.00383 -0.08692 -0.08243 0.94843 D13 0.94890 -0.00016 -0.00314 0.03142 0.02891 0.97781 D14 3.12231 -0.00214 0.00345 -0.03757 -0.03414 3.08817 D15 -1.01472 -0.00345 0.00446 -0.07890 -0.07388 -1.08860 D16 -1.14962 -0.00228 -0.00420 0.02970 0.02667 -1.12295 D17 1.02379 -0.00426 0.00240 -0.03929 -0.03638 0.98741 D18 -3.11325 -0.00556 0.00340 -0.08061 -0.07611 3.09382 D19 -2.06581 0.00154 0.00186 -0.01990 -0.01851 -2.08432 D20 2.45717 -0.00445 0.00500 -0.12688 -0.12055 2.33662 D21 -0.12470 0.00436 -0.00405 0.08245 0.07736 -0.04734 D22 2.09601 -0.00175 0.00305 -0.04050 -0.03785 2.05817 D23 0.33581 -0.00774 0.00619 -0.14748 -0.13989 0.19592 D24 -2.24606 0.00107 -0.00286 0.06185 0.05802 -2.18803 D25 0.07892 -0.00131 0.00274 -0.04108 -0.03868 0.04024 D26 -1.68128 -0.00729 0.00588 -0.14806 -0.14072 -1.82201 D27 2.02004 0.00152 -0.00317 0.06127 0.05719 2.07722 D28 2.76016 -0.00249 0.00225 -0.04280 -0.03881 2.72136 D29 -0.21889 -0.00551 0.00717 -0.14415 -0.13635 -0.35524 D30 -1.58421 0.00060 -0.00318 0.05807 0.05604 -1.52816 D31 1.71993 -0.00242 0.00175 -0.04329 -0.04150 1.67843 D32 0.18403 0.00804 -0.00552 0.16485 0.15823 0.34226 D33 -2.79502 0.00502 -0.00060 0.06349 0.06068 -2.73434 D34 2.89767 0.00332 -0.00510 0.12130 0.11718 3.01485 D35 -0.19696 0.00628 -0.00907 0.16255 0.15362 -0.04334 D36 -0.07011 -0.00028 0.00009 0.01061 0.01194 -0.05817 D37 3.11845 0.00267 -0.00388 0.05187 0.04838 -3.11636 D38 0.89513 -0.00588 0.00557 -0.11206 -0.10682 0.78831 D39 -1.22876 -0.00530 0.00271 -0.08642 -0.08332 -1.31208 D40 2.95659 -0.00410 0.00318 -0.07874 -0.07380 2.88278 D41 -2.20565 -0.00313 0.00218 -0.07466 -0.07257 -2.27822 D42 1.95364 -0.00255 -0.00068 -0.04901 -0.04906 1.90458 D43 -0.14420 -0.00135 -0.00021 -0.04134 -0.03955 -0.18374 Item Value Threshold Converged? Maximum Force 0.034320 0.000450 NO RMS Force 0.006205 0.000300 NO Maximum Displacement 0.123713 0.001800 NO RMS Displacement 0.042125 0.001200 NO Predicted change in Energy=-1.413223D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.281067 -0.764581 -0.215120 2 1 0 -2.267065 -1.177844 0.047403 3 1 0 -1.114782 -1.052474 -1.272929 4 6 0 -1.306091 0.765895 -0.068013 5 1 0 -2.012829 1.169462 -0.817119 6 1 0 -1.716381 1.042889 0.920679 7 6 0 0.081764 1.429486 -0.181525 8 1 0 0.250649 1.957471 0.817444 9 1 0 0.104226 2.306801 -0.827838 10 6 0 1.226322 0.506601 -0.349596 11 1 0 2.113176 0.922784 -0.823732 12 6 0 1.151276 -0.782904 -0.010295 13 1 0 1.911281 -1.524041 -0.211872 14 6 0 -0.123022 -1.332505 0.622397 15 1 0 -0.216398 -1.027213 1.666450 16 1 0 -0.098273 -2.443000 0.583524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100862 0.000000 3 H 1.108824 1.756915 0.000000 4 C 1.537734 2.171386 2.189723 0.000000 5 H 2.153695 2.514335 2.439519 1.106121 0.000000 6 H 2.178644 2.448984 3.092634 1.105701 1.767440 7 C 2.583093 3.516756 2.963615 1.542523 2.204293 8 H 3.289667 4.094148 3.910733 2.151122 2.901049 9 H 3.424594 4.304860 3.601224 2.222772 2.403242 10 C 2.814424 3.898553 2.960410 2.561179 3.339170 11 H 3.839075 4.935385 3.810924 3.505298 4.133377 12 C 2.441021 3.441564 2.608052 2.905299 3.804505 13 H 3.281444 4.200673 3.241184 3.951707 4.797908 14 C 1.537868 2.225187 2.157375 2.505913 3.450132 15 H 2.177797 2.617105 3.073708 2.722321 3.771029 16 H 2.203162 2.567432 2.532444 3.490034 4.321714 6 7 8 9 10 6 H 0.000000 7 C 2.144209 0.000000 8 H 2.171710 1.142466 0.000000 9 H 2.823011 1.089911 1.688319 0.000000 10 C 3.249723 1.479857 2.102128 2.174519 0.000000 11 H 4.209857 2.189934 2.689431 2.439549 1.088358 12 C 3.524725 2.463299 3.000989 3.363178 1.335507 13 H 4.586036 3.474389 3.992257 4.280212 2.147474 14 C 2.875806 2.883890 3.316868 3.924203 2.479478 15 H 2.662976 3.088572 3.138038 4.176113 2.915213 16 H 3.857897 3.951438 4.420476 4.959189 3.365325 11 12 13 14 15 11 H 0.000000 12 C 2.120448 0.000000 13 H 2.530235 1.080521 0.000000 14 C 3.489728 1.525188 2.207053 0.000000 15 H 3.928156 2.177543 2.881310 1.091773 0.000000 16 H 4.266073 2.160999 2.348499 1.111451 1.786375 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 0.752486 -1.130335 -0.380921 2 1 0 1.256220 -2.099837 -0.245953 3 1 0 0.825037 -0.910778 -1.465366 4 6 0 -0.718811 -1.247626 0.050534 5 1 0 -1.222414 -1.949374 -0.640434 6 1 0 -0.781832 -1.707586 1.054048 7 6 0 -1.459371 0.103330 0.127140 8 1 0 -1.795029 0.206593 1.214292 9 1 0 -2.443772 0.098551 -0.340662 10 6 0 -0.642891 1.303786 -0.159639 11 1 0 -1.184923 2.181652 -0.506159 12 6 0 0.689739 1.290381 -0.073056 13 1 0 1.340573 2.097978 -0.375922 14 6 0 1.411860 0.027952 0.386306 15 1 0 1.316041 -0.119366 1.463842 16 1 0 2.492021 0.117244 0.140127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6838680 4.5901097 2.6066608 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 146.7477165163 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\prod_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979208 0.000074 0.000555 0.202857 Ang= 23.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.327101005533E-02 A.U. after 13 cycles NFock= 12 Conv=0.20D-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 0.000385834 0.002236784 0.000620434 2 1 0.001313470 -0.002161345 0.003590291 3 1 -0.001323601 0.001606429 -0.000780319 4 6 -0.001457815 0.000232413 -0.006194206 5 1 0.002440834 0.002515013 -0.000444999 6 1 -0.002767301 -0.001755301 0.000429586 7 6 -0.004382671 0.014452776 0.030730379 8 1 -0.000139128 -0.004493788 -0.005189872 9 1 -0.002012446 -0.001845883 -0.012916391 10 6 0.005961657 -0.006938276 -0.012684214 11 1 0.000612434 0.000847115 0.000946423 12 6 -0.009872164 -0.007906282 0.009106476 13 1 0.004154481 0.002250063 0.002280791 14 6 0.008545162 -0.003054790 -0.017249871 15 1 0.001258549 0.000418086 0.005640683 16 1 -0.002717296 0.003596987 0.002114811 ------------------------------------------------------------------- Cartesian Forces: Max 0.030730379 RMS 0.007133931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010265467 RMS 0.002513878 Search for a local minimum. Step number 7 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 6 7 DE= -1.57D-02 DEPred=-1.41D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.67D-01 DXNew= 3.3285D+00 1.7020D+00 Trust test= 1.11D+00 RLast= 5.67D-01 DXMaxT set to 1.98D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00379 0.00683 0.01316 0.01562 0.02370 Eigenvalues --- 0.02575 0.03070 0.03653 0.04495 0.04801 Eigenvalues --- 0.05237 0.05981 0.06418 0.07206 0.07772 Eigenvalues --- 0.08410 0.08578 0.09770 0.10659 0.12103 Eigenvalues --- 0.12396 0.15429 0.16103 0.17863 0.19522 Eigenvalues --- 0.21481 0.26436 0.27249 0.27737 0.28556 Eigenvalues --- 0.31574 0.32035 0.32847 0.32870 0.33017 Eigenvalues --- 0.33064 0.33295 0.35030 0.35299 0.35968 Eigenvalues --- 0.40898 0.62121 RFO step: Lambda=-2.74009651D-03 EMin= 3.79220433D-03 Quartic linear search produced a step of 0.70297. Iteration 1 RMS(Cart)= 0.04938939 RMS(Int)= 0.00402147 Iteration 2 RMS(Cart)= 0.00288994 RMS(Int)= 0.00255500 Iteration 3 RMS(Cart)= 0.00001458 RMS(Int)= 0.00255494 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00255494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08033 0.00049 -0.00753 0.00891 0.00138 2.08171 R2 2.09537 0.00013 -0.00581 0.00589 0.00008 2.09545 R3 2.90590 0.00125 -0.00677 0.00725 -0.00012 2.90578 R4 2.90615 0.00070 -0.01869 0.02607 0.00649 2.91264 R5 2.09027 -0.00034 -0.00315 0.00100 -0.00215 2.08812 R6 2.08947 0.00097 -0.00092 0.00566 0.00473 2.09420 R7 2.91495 -0.00087 -0.02125 0.02206 0.00228 2.91722 R8 2.15895 -0.00664 -0.02428 -0.02083 -0.04511 2.11384 R9 2.05963 0.00613 0.02213 0.00940 0.03154 2.09117 R10 2.79652 0.01027 0.02742 0.00721 0.03643 2.83296 R11 2.05670 0.00041 0.00268 -0.00351 -0.00083 2.05587 R12 2.52374 0.00312 0.00883 -0.00229 0.00656 2.53030 R13 2.04189 0.00095 0.00701 0.00126 0.00826 2.05015 R14 2.88219 -0.00818 -0.07613 0.01522 -0.06272 2.81947 R15 2.06315 0.00540 0.01226 0.01925 0.03151 2.09466 R16 2.10034 -0.00373 -0.00940 -0.00648 -0.01588 2.08445 A1 1.83832 0.00107 0.01032 0.00133 0.01159 1.84992 A2 1.91372 -0.00034 0.00678 0.00446 0.01320 1.92692 A3 1.98881 -0.00197 -0.03049 -0.01636 -0.04772 1.94109 A4 1.93063 -0.00084 -0.00871 -0.01189 -0.02215 1.90848 A5 1.88676 -0.00073 -0.00075 0.01355 0.01370 1.90046 A6 1.90467 0.00270 0.02174 0.00825 0.03003 1.93470 A7 1.88466 0.00183 0.02822 -0.00535 0.02276 1.90743 A8 1.91868 -0.00077 -0.01601 -0.00192 -0.01792 1.90077 A9 1.98940 -0.00123 -0.00753 0.00433 -0.00306 1.98634 A10 1.85155 -0.00025 0.00310 -0.00580 -0.00220 1.84935 A11 1.94773 -0.00062 -0.02328 -0.00648 -0.03033 1.91741 A12 1.86700 0.00104 0.01509 0.01462 0.03046 1.89746 A13 1.84156 0.00192 0.03827 0.01455 0.05323 1.89479 A14 1.99157 -0.00230 -0.03521 -0.02488 -0.07267 1.91890 A15 2.02189 -0.00148 -0.01206 0.00450 -0.01424 2.00764 A16 1.71476 0.00340 0.05442 0.04351 0.10323 1.81799 A17 1.84750 0.00008 0.03962 0.00007 0.03941 1.88691 A18 2.00281 -0.00014 -0.03959 -0.02301 -0.07547 1.92734 A19 2.02777 0.00004 0.01156 -0.01430 -0.00476 2.02301 A20 2.12920 -0.00062 0.00127 0.00831 0.00848 2.13768 A21 2.12432 0.00067 -0.00571 0.00589 -0.00183 2.12249 A22 2.18384 -0.00334 -0.02255 -0.01267 -0.03416 2.14968 A23 2.09472 0.00029 0.00232 -0.00258 -0.00342 2.09129 A24 2.00192 0.00300 0.01891 0.01973 0.03968 2.04159 A25 1.84436 0.00177 0.02728 0.01440 0.03881 1.88317 A26 1.93170 -0.00071 -0.00611 0.00539 0.00078 1.93248 A27 1.94625 0.00004 -0.01314 -0.00244 -0.01894 1.92732 A28 1.94700 -0.00070 -0.04800 0.01545 -0.03258 1.91442 A29 1.90385 0.00042 0.05328 -0.01411 0.04098 1.94483 A30 1.89098 -0.00076 -0.01115 -0.01797 -0.02878 1.86219 D1 -1.13564 -0.00268 -0.06618 -0.05890 -0.12469 -1.26033 D2 0.87697 -0.00237 -0.05500 -0.06978 -0.12447 0.75250 D3 2.97272 -0.00242 -0.05244 -0.04942 -0.10040 2.87232 D4 0.88432 -0.00207 -0.05462 -0.06153 -0.11585 0.76847 D5 2.89694 -0.00176 -0.04344 -0.07240 -0.11563 2.78131 D6 -1.29050 -0.00181 -0.04089 -0.05205 -0.09155 -1.38206 D7 2.95793 -0.00181 -0.04724 -0.04696 -0.09405 2.86388 D8 -1.31264 -0.00149 -0.03606 -0.05783 -0.09383 -1.40647 D9 0.78310 -0.00154 -0.03351 -0.03748 -0.06976 0.71335 D10 3.01485 -0.00067 0.01431 0.03048 0.04620 3.06105 D11 -1.15798 -0.00084 -0.03001 0.06081 0.03104 -1.12694 D12 0.94843 -0.00226 -0.05795 0.04006 -0.01678 0.93166 D13 0.97781 -0.00035 0.02032 0.02951 0.05106 1.02887 D14 3.08817 -0.00052 -0.02400 0.05984 0.03590 3.12407 D15 -1.08860 -0.00194 -0.05194 0.03909 -0.01192 -1.10052 D16 -1.12295 -0.00047 0.01875 0.03102 0.05164 -1.07131 D17 0.98741 -0.00063 -0.02557 0.06136 0.03648 1.02389 D18 3.09382 -0.00206 -0.05351 0.04061 -0.01134 3.08248 D19 -2.08432 0.00094 -0.01301 -0.00130 -0.01575 -2.10007 D20 2.33662 -0.00313 -0.08475 -0.04987 -0.13194 2.20467 D21 -0.04734 0.00153 0.05438 0.01120 0.06343 0.01609 D22 2.05817 -0.00008 -0.02661 0.00761 -0.02013 2.03804 D23 0.19592 -0.00415 -0.09834 -0.04096 -0.13633 0.05959 D24 -2.18803 0.00050 0.04079 0.02011 0.05905 -2.12898 D25 0.04024 -0.00007 -0.02719 0.00942 -0.01865 0.02158 D26 -1.82201 -0.00414 -0.09892 -0.03915 -0.13485 -1.95686 D27 2.07722 0.00052 0.04020 0.02192 0.06052 2.13775 D28 2.72136 -0.00092 -0.02728 0.01132 -0.01384 2.70752 D29 -0.35524 -0.00237 -0.09585 0.01279 -0.08195 -0.43718 D30 -1.52816 0.00069 0.03939 0.03198 0.07295 -1.45522 D31 1.67843 -0.00076 -0.02917 0.03344 0.00484 1.68327 D32 0.34226 0.00470 0.11123 0.07349 0.18107 0.52332 D33 -2.73434 0.00325 0.04266 0.07496 0.11296 -2.62138 D34 3.01485 0.00219 0.08238 0.05381 0.13653 -3.13180 D35 -0.04334 0.00284 0.10799 -0.01601 0.09196 0.04862 D36 -0.05817 0.00068 0.00839 0.05608 0.06468 0.00651 D37 -3.11636 0.00134 0.03401 -0.01374 0.02010 -3.09625 D38 0.78831 -0.00284 -0.07509 -0.00581 -0.08095 0.70736 D39 -1.31208 -0.00269 -0.05857 -0.02988 -0.08712 -1.39920 D40 2.88278 -0.00158 -0.05188 -0.00799 -0.05689 2.82590 D41 -2.27822 -0.00197 -0.05101 -0.06727 -0.11955 -2.39777 D42 1.90458 -0.00182 -0.03449 -0.09135 -0.12571 1.77887 D43 -0.18374 -0.00072 -0.02780 -0.06945 -0.09548 -0.27922 Item Value Threshold Converged? Maximum Force 0.010265 0.000450 NO RMS Force 0.002514 0.000300 NO Maximum Displacement 0.148010 0.001800 NO RMS Displacement 0.049585 0.001200 NO Predicted change in Energy=-5.644960D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286600 -0.747376 -0.205880 2 1 0 -2.244568 -1.181851 0.121277 3 1 0 -1.180070 -1.014134 -1.276895 4 6 0 -1.315416 0.783332 -0.062568 5 1 0 -1.972315 1.210551 -0.841643 6 1 0 -1.783448 1.044413 0.907432 7 6 0 0.078864 1.442198 -0.133092 8 1 0 0.261460 1.992555 0.823475 9 1 0 0.083550 2.233971 -0.906161 10 6 0 1.218768 0.492877 -0.349474 11 1 0 2.108866 0.915991 -0.810203 12 6 0 1.156587 -0.797509 0.002520 13 1 0 1.977614 -1.492043 -0.140761 14 6 0 -0.104243 -1.349616 0.578314 15 1 0 -0.171083 -1.085571 1.652776 16 1 0 -0.125180 -2.450959 0.520742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101591 0.000000 3 H 1.108865 1.765268 0.000000 4 C 1.537672 2.181528 2.173429 0.000000 5 H 2.169765 2.593246 2.401317 1.104985 0.000000 6 H 2.167217 2.405602 3.061530 1.108205 1.767070 7 C 2.581477 3.514068 2.987770 1.543728 2.182440 8 H 3.311085 4.104889 3.940780 2.175737 2.893769 9 H 3.355017 4.259531 3.504906 2.184744 2.297419 10 C 2.799235 3.875696 2.980875 2.566859 3.307613 11 H 3.828993 4.921482 3.841912 3.507458 4.091919 12 C 2.452572 3.424862 2.672789 2.934977 3.812473 13 H 3.348710 4.241663 3.389715 4.003434 4.837065 14 C 1.541304 2.194999 2.170657 2.535179 3.472812 15 H 2.193936 2.579554 3.099375 2.782930 3.839107 16 H 2.186108 2.502401 2.531552 3.495361 4.321418 6 7 8 9 10 6 H 0.000000 7 C 2.170053 0.000000 8 H 2.255587 1.118595 0.000000 9 H 2.861792 1.106600 1.755441 0.000000 10 C 3.301107 1.499137 2.131029 2.151751 0.000000 11 H 4.256392 2.203697 2.690874 2.418303 1.087921 12 C 3.585436 2.489209 3.042971 3.341703 1.338978 13 H 4.655954 3.495007 4.002169 4.249294 2.135255 14 C 2.942689 2.886841 3.371046 3.883430 2.450700 15 H 2.773462 3.105063 3.217094 4.199090 2.903823 16 H 3.888059 3.952948 4.470565 4.901856 3.351066 11 12 13 14 15 11 H 0.000000 12 C 2.122130 0.000000 13 H 2.502800 1.084893 0.000000 14 C 3.458151 1.491997 2.207144 0.000000 15 H 3.907772 2.137529 2.828231 1.108447 0.000000 16 H 4.254260 2.155314 2.403924 1.103046 1.774230 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 0.351127 -1.311337 -0.362888 2 1 0 0.566812 -2.372395 -0.160059 3 1 0 0.457589 -1.182057 -1.459033 4 6 0 -1.088828 -0.967943 0.053099 5 1 0 -1.794721 -1.426233 -0.662916 6 1 0 -1.301147 -1.438372 1.033779 7 6 0 -1.361615 0.547636 0.161284 8 1 0 -1.680755 0.778182 1.208305 9 1 0 -2.239873 0.818058 -0.455237 10 6 0 -0.195389 1.427585 -0.174897 11 1 0 -0.439901 2.432012 -0.513883 12 6 0 1.073159 1.013484 -0.064591 13 1 0 1.925451 1.643478 -0.296321 14 6 0 1.362020 -0.390751 0.348614 15 1 0 1.269104 -0.482745 1.449322 16 1 0 2.394594 -0.681971 0.092314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7040577 4.5524670 2.5897548 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 146.6157119566 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\prod_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987527 0.002130 -0.000813 0.157432 Ang= 18.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.210499516280E-02 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9999 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 0.000424376 0.001287737 0.000072120 2 1 -0.000221552 -0.000186801 0.001437223 3 1 -0.000245404 -0.000267017 0.000272533 4 6 0.000165970 -0.001339020 0.001917117 5 1 0.000347144 0.000152197 -0.000294158 6 1 -0.000038359 0.000064747 -0.000581643 7 6 -0.000010643 0.003328154 0.002748215 8 1 0.000196343 -0.002160651 -0.002085180 9 1 -0.000168042 -0.001251997 -0.001708361 10 6 0.001913590 -0.001055385 -0.000851078 11 1 -0.000374642 0.001092894 0.000828765 12 6 0.004748893 0.003642792 -0.001947737 13 1 0.000590902 0.000571153 0.000464589 14 6 -0.005689864 -0.002223805 -0.000995390 15 1 -0.001091329 -0.000528433 0.000273402 16 1 -0.000547383 -0.001126563 0.000449583 ------------------------------------------------------------------- Cartesian Forces: Max 0.005689864 RMS 0.001659082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007376081 RMS 0.001020963 Search for a local minimum. Step number 8 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 7 8 DE= -5.38D-03 DEPred=-5.64D-03 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 6.11D-01 DXNew= 3.3285D+00 1.8344D+00 Trust test= 9.52D-01 RLast= 6.11D-01 DXMaxT set to 1.98D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00370 0.00622 0.01291 0.01522 0.02340 Eigenvalues --- 0.02719 0.03249 0.03648 0.04433 0.04791 Eigenvalues --- 0.05189 0.05843 0.06061 0.07502 0.08014 Eigenvalues --- 0.08493 0.08759 0.09825 0.10592 0.11602 Eigenvalues --- 0.12321 0.15595 0.16082 0.18072 0.19951 Eigenvalues --- 0.21408 0.26671 0.27375 0.27747 0.28466 Eigenvalues --- 0.31904 0.32116 0.32850 0.32884 0.33015 Eigenvalues --- 0.33084 0.33283 0.34915 0.35543 0.35897 Eigenvalues --- 0.42273 0.62020 RFO step: Lambda=-7.32727619D-04 EMin= 3.70154867D-03 Quartic linear search produced a step of 0.09095. Iteration 1 RMS(Cart)= 0.02838349 RMS(Int)= 0.00045569 Iteration 2 RMS(Cart)= 0.00053807 RMS(Int)= 0.00018619 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00018619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08171 0.00069 0.00013 0.00193 0.00205 2.08376 R2 2.09545 -0.00022 0.00001 -0.00106 -0.00105 2.09440 R3 2.90578 -0.00071 -0.00001 -0.00325 -0.00326 2.90252 R4 2.91264 -0.00154 0.00059 -0.00880 -0.00840 2.90424 R5 2.08812 0.00006 -0.00020 0.00015 -0.00005 2.08807 R6 2.09420 -0.00048 0.00043 -0.00174 -0.00131 2.09289 R7 2.91722 0.00067 0.00021 -0.00275 -0.00236 2.91487 R8 2.11384 -0.00281 -0.00410 -0.00537 -0.00948 2.10436 R9 2.09117 0.00030 0.00287 0.00066 0.00353 2.09470 R10 2.83296 0.00003 0.00331 0.00281 0.00627 2.83923 R11 2.05587 -0.00023 -0.00008 -0.00006 -0.00013 2.05574 R12 2.53030 -0.00041 0.00060 -0.00277 -0.00216 2.52814 R13 2.05015 0.00002 0.00075 -0.00209 -0.00134 2.04881 R14 2.81947 0.00738 -0.00570 0.02177 0.01591 2.83538 R15 2.09466 0.00020 0.00287 -0.00161 0.00126 2.09592 R16 2.08445 0.00111 -0.00144 0.00112 -0.00032 2.08413 A1 1.84992 0.00021 0.00105 0.00353 0.00455 1.85447 A2 1.92692 0.00053 0.00120 -0.00646 -0.00502 1.92190 A3 1.94109 -0.00059 -0.00434 -0.01155 -0.01576 1.92533 A4 1.90848 -0.00020 -0.00201 0.00558 0.00352 1.91200 A5 1.90046 0.00021 0.00125 0.00092 0.00220 1.90266 A6 1.93470 -0.00014 0.00273 0.00810 0.01047 1.94517 A7 1.90743 -0.00022 0.00207 -0.00565 -0.00359 1.90384 A8 1.90077 0.00005 -0.00163 0.00491 0.00332 1.90408 A9 1.98634 0.00061 -0.00028 0.00817 0.00775 1.99409 A10 1.84935 0.00010 -0.00020 -0.00047 -0.00066 1.84870 A11 1.91741 -0.00049 -0.00276 -0.00768 -0.01036 1.90705 A12 1.89746 -0.00008 0.00277 0.00030 0.00305 1.90051 A13 1.89479 -0.00036 0.00484 -0.00679 -0.00184 1.89295 A14 1.91890 -0.00031 -0.00661 -0.00078 -0.00811 1.91079 A15 2.00764 0.00133 -0.00130 0.00400 0.00223 2.00987 A16 1.81799 0.00101 0.00939 0.00992 0.01964 1.83763 A17 1.88691 -0.00088 0.00358 -0.00145 0.00211 1.88902 A18 1.92734 -0.00083 -0.00686 -0.00436 -0.01187 1.91546 A19 2.02301 -0.00068 -0.00043 -0.00681 -0.00725 2.01576 A20 2.13768 -0.00092 0.00077 0.00191 0.00241 2.14010 A21 2.12249 0.00160 -0.00017 0.00488 0.00470 2.12719 A22 2.14968 -0.00043 -0.00311 -0.00170 -0.00460 2.14508 A23 2.09129 -0.00032 -0.00031 0.00714 0.00633 2.09763 A24 2.04159 0.00075 0.00361 -0.00535 -0.00153 2.04006 A25 1.88317 0.00037 0.00353 0.01316 0.01608 1.89925 A26 1.93248 -0.00112 0.00007 -0.01023 -0.01005 1.92244 A27 1.92732 0.00014 -0.00172 0.00169 -0.00002 1.92729 A28 1.91442 0.00005 -0.00296 0.00156 -0.00124 1.91318 A29 1.94483 0.00076 0.00373 -0.00318 0.00072 1.94555 A30 1.86219 -0.00023 -0.00262 -0.00349 -0.00620 1.85599 D1 -1.26033 -0.00050 -0.01134 -0.02011 -0.03147 -1.29181 D2 0.75250 -0.00048 -0.01132 -0.02105 -0.03239 0.72011 D3 2.87232 -0.00014 -0.00913 -0.01161 -0.02073 2.85159 D4 0.76847 -0.00006 -0.01054 -0.01626 -0.02679 0.74169 D5 2.78131 -0.00004 -0.01052 -0.01721 -0.02771 2.75361 D6 -1.38206 0.00030 -0.00833 -0.00777 -0.01604 -1.39810 D7 2.86388 -0.00002 -0.00855 -0.00645 -0.01507 2.84880 D8 -1.40647 0.00000 -0.00853 -0.00739 -0.01599 -1.42246 D9 0.71335 0.00034 -0.00634 0.00205 -0.00433 0.70901 D10 3.06105 0.00099 0.00420 0.04925 0.05361 3.11465 D11 -1.12694 0.00062 0.00282 0.05332 0.05609 -1.07084 D12 0.93166 -0.00027 -0.00153 0.04370 0.04227 0.97392 D13 1.02887 0.00095 0.00464 0.05104 0.05579 1.08466 D14 3.12407 0.00058 0.00327 0.05510 0.05827 -3.10084 D15 -1.10052 -0.00031 -0.00108 0.04549 0.04445 -1.05608 D16 -1.07131 0.00115 0.00470 0.03853 0.04339 -1.02792 D17 1.02389 0.00078 0.00332 0.04259 0.04587 1.06976 D18 3.08248 -0.00011 -0.00103 0.03297 0.03205 3.11453 D19 -2.10007 0.00016 -0.00143 -0.02557 -0.02715 -2.12722 D20 2.20467 -0.00068 -0.01200 -0.03326 -0.04517 2.15951 D21 0.01609 -0.00034 0.00577 -0.02983 -0.02429 -0.00819 D22 2.03804 0.00038 -0.00183 -0.01821 -0.02011 2.01793 D23 0.05959 -0.00047 -0.01240 -0.02589 -0.03813 0.02147 D24 -2.12898 -0.00013 0.00537 -0.02246 -0.01725 -2.14623 D25 0.02158 0.00057 -0.00170 -0.01360 -0.01537 0.00622 D26 -1.95686 -0.00027 -0.01226 -0.02129 -0.03339 -1.99024 D27 2.13775 0.00007 0.00550 -0.01786 -0.01251 2.12524 D28 2.70752 0.00078 -0.00126 0.03580 0.03457 2.74209 D29 -0.43718 0.00068 -0.00745 0.02769 0.02029 -0.41689 D30 -1.45522 0.00055 0.00663 0.02864 0.03527 -1.41994 D31 1.68327 0.00045 0.00044 0.02052 0.02100 1.70426 D32 0.52332 0.00084 0.01647 0.03735 0.05352 0.57684 D33 -2.62138 0.00074 0.01027 0.02924 0.03924 -2.58214 D34 -3.13180 0.00033 0.01242 0.01673 0.02905 -3.10275 D35 0.04862 0.00042 0.00836 0.01393 0.02226 0.07088 D36 0.00651 0.00022 0.00588 0.00813 0.01385 0.02036 D37 -3.09625 0.00032 0.00183 0.00533 0.00706 -3.08919 D38 0.70736 -0.00104 -0.00736 -0.04407 -0.05154 0.65581 D39 -1.39920 0.00007 -0.00792 -0.04057 -0.04840 -1.44759 D40 2.82590 -0.00016 -0.00517 -0.03530 -0.04040 2.78550 D41 -2.39777 -0.00092 -0.01087 -0.04676 -0.05785 -2.45562 D42 1.77887 0.00018 -0.01143 -0.04326 -0.05471 1.72416 D43 -0.27922 -0.00004 -0.00868 -0.03799 -0.04670 -0.32593 Item Value Threshold Converged? Maximum Force 0.007376 0.000450 NO RMS Force 0.001021 0.000300 NO Maximum Displacement 0.103847 0.001800 NO RMS Displacement 0.028325 0.001200 NO Predicted change in Energy=-4.412687D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293262 -0.743001 -0.198625 2 1 0 -2.243861 -1.169097 0.162896 3 1 0 -1.219815 -1.013814 -1.270825 4 6 0 -1.311194 0.786095 -0.054799 5 1 0 -1.968285 1.214445 -0.833056 6 1 0 -1.774583 1.053394 0.914942 7 6 0 0.079693 1.447114 -0.142728 8 1 0 0.259141 2.017241 0.796855 9 1 0 0.077496 2.206959 -0.949775 10 6 0 1.226676 0.497475 -0.342696 11 1 0 2.121710 0.930609 -0.783976 12 6 0 1.167104 -0.790548 0.014026 13 1 0 2.003650 -1.471410 -0.095853 14 6 0 -0.108274 -1.364721 0.557152 15 1 0 -0.186027 -1.140274 1.640530 16 1 0 -0.127382 -2.463639 0.465788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102677 0.000000 3 H 1.108309 1.768711 0.000000 4 C 1.535949 2.177162 2.174107 0.000000 5 H 2.165584 2.597910 2.391022 1.104960 0.000000 6 H 2.167657 2.392752 3.059199 1.107509 1.766057 7 C 2.585485 3.512389 3.002914 1.542481 2.173684 8 H 3.319619 4.101180 3.955997 2.169560 2.874460 9 H 3.338483 4.245527 3.487044 2.179060 2.276825 10 C 2.812405 3.883003 3.021711 2.570403 3.310932 11 H 3.847809 4.935944 3.896613 3.512466 4.100126 12 C 2.469996 3.435134 2.719940 2.938112 3.816833 13 H 3.377983 4.266110 3.461312 4.010761 4.851139 14 C 1.536857 2.180468 2.167985 2.539195 3.470507 15 H 2.183183 2.533558 3.092038 2.801971 3.852243 16 H 2.182044 2.499413 2.512216 3.497598 4.313261 6 7 8 9 10 6 H 0.000000 7 C 2.170719 0.000000 8 H 2.253659 1.113581 0.000000 9 H 2.870206 1.108465 1.766269 0.000000 10 C 3.301250 1.502455 2.131757 2.147440 0.000000 11 H 4.252352 2.201774 2.673754 2.415651 1.087851 12 C 3.586823 2.492823 3.053015 3.331848 1.337835 13 H 4.655254 3.495939 4.001366 4.239062 2.130992 14 C 2.958358 2.903719 3.410297 3.881011 2.461624 15 H 2.803955 3.153600 3.298464 4.240649 2.934474 16 H 3.909543 3.963226 4.509689 4.884699 3.354894 11 12 13 14 15 11 H 0.000000 12 C 2.123784 0.000000 13 H 2.501429 1.084184 0.000000 14 C 3.469870 1.500417 2.213148 0.000000 15 H 3.936043 2.144479 2.814137 1.109113 0.000000 16 H 4.259254 2.163103 2.416869 1.102874 1.770523 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 0.403970 -1.303094 -0.353526 2 1 0 0.665278 -2.347077 -0.113293 3 1 0 0.500447 -1.204357 -1.453204 4 6 0 -1.045338 -1.011942 0.063458 5 1 0 -1.731951 -1.502008 -0.650218 6 1 0 -1.241302 -1.483501 1.046213 7 6 0 -1.389773 0.488972 0.152161 8 1 0 -1.740591 0.709722 1.185727 9 1 0 -2.255912 0.708857 -0.503696 10 6 0 -0.258706 1.423963 -0.170099 11 1 0 -0.552369 2.421490 -0.489664 12 6 0 1.025891 1.068574 -0.054718 13 1 0 1.845569 1.750153 -0.252287 14 6 0 1.388624 -0.337156 0.324227 15 1 0 1.337636 -0.450663 1.426338 16 1 0 2.425185 -0.578523 0.035065 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6806678 4.5507956 2.5694581 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 146.4804827906 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\prod_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999762 0.000509 -0.000998 -0.021777 Ang= 2.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.265152621651E-02 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9999 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 -0.000247384 0.000435181 -0.000474288 2 1 -0.000877558 -0.000105992 0.000444798 3 1 -0.000127956 0.000026435 0.000099485 4 6 -0.000172067 -0.000708015 0.001049181 5 1 -0.000558451 0.000196677 -0.000335791 6 1 0.000133928 -0.000100012 -0.000175449 7 6 0.001049709 0.000420186 -0.000815729 8 1 0.000948134 -0.000654228 -0.000998220 9 1 0.000071976 -0.000762434 -0.000260995 10 6 -0.000102451 0.000713302 0.001184643 11 1 -0.000207293 0.000666091 0.000818442 12 6 -0.000567769 0.001081614 -0.000470945 13 1 0.000209712 -0.000232128 0.000101717 14 6 0.000339744 0.000416691 -0.000220281 15 1 -0.000016125 -0.000330536 0.000240654 16 1 0.000123852 -0.001062830 -0.000187223 ------------------------------------------------------------------- Cartesian Forces: Max 0.001184643 RMS 0.000561688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001893138 RMS 0.000440453 Search for a local minimum. Step number 9 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 8 9 DE= -5.47D-04 DEPred=-4.41D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 3.3285D+00 7.3328D-01 Trust test= 1.24D+00 RLast= 2.44D-01 DXMaxT set to 1.98D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00346 0.00442 0.01290 0.01409 0.02265 Eigenvalues --- 0.02801 0.03338 0.03685 0.04383 0.04763 Eigenvalues --- 0.05161 0.05766 0.05892 0.07564 0.08135 Eigenvalues --- 0.08575 0.08945 0.09881 0.10611 0.11558 Eigenvalues --- 0.12388 0.15584 0.15894 0.18343 0.20089 Eigenvalues --- 0.21215 0.27026 0.27670 0.27960 0.29981 Eigenvalues --- 0.31763 0.32319 0.32862 0.32934 0.33015 Eigenvalues --- 0.33114 0.33397 0.35172 0.35422 0.36161 Eigenvalues --- 0.41763 0.62113 RFO step: Lambda=-3.16063303D-04 EMin= 3.45742606D-03 Quartic linear search produced a step of 0.54420. Iteration 1 RMS(Cart)= 0.03664878 RMS(Int)= 0.00066623 Iteration 2 RMS(Cart)= 0.00082009 RMS(Int)= 0.00022536 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00022536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08376 0.00094 0.00112 0.00379 0.00491 2.08866 R2 2.09440 -0.00011 -0.00057 -0.00048 -0.00105 2.09335 R3 2.90252 -0.00013 -0.00177 -0.00036 -0.00207 2.90045 R4 2.90424 0.00071 -0.00457 0.00522 0.00050 2.90474 R5 2.08807 0.00064 -0.00003 0.00288 0.00286 2.09093 R6 2.09289 -0.00023 -0.00072 -0.00083 -0.00155 2.09134 R7 2.91487 0.00122 -0.00128 0.00385 0.00265 2.91752 R8 2.10436 -0.00102 -0.00516 -0.00133 -0.00649 2.09787 R9 2.09470 -0.00033 0.00192 -0.00174 0.00018 2.09487 R10 2.83923 -0.00189 0.00341 -0.00608 -0.00264 2.83658 R11 2.05574 -0.00024 -0.00007 -0.00060 -0.00068 2.05506 R12 2.52814 -0.00023 -0.00118 -0.00068 -0.00185 2.52629 R13 2.04881 0.00030 -0.00073 0.00109 0.00036 2.04917 R14 2.83538 0.00049 0.00866 -0.00536 0.00328 2.83865 R15 2.09592 0.00017 0.00068 0.00037 0.00105 2.09697 R16 2.08413 0.00107 -0.00018 0.00395 0.00377 2.08790 A1 1.85447 -0.00003 0.00248 -0.00026 0.00213 1.85659 A2 1.92190 0.00022 -0.00273 -0.00310 -0.00562 1.91627 A3 1.92533 0.00017 -0.00858 0.00198 -0.00625 1.91908 A4 1.91200 -0.00019 0.00192 -0.00150 0.00057 1.91257 A5 1.90266 0.00019 0.00120 0.00083 0.00205 1.90470 A6 1.94517 -0.00034 0.00570 0.00195 0.00697 1.95214 A7 1.90384 -0.00018 -0.00195 -0.00163 -0.00348 1.90036 A8 1.90408 0.00019 0.00181 -0.00071 0.00129 1.90538 A9 1.99409 -0.00015 0.00422 0.00190 0.00559 1.99968 A10 1.84870 -0.00005 -0.00036 -0.00107 -0.00150 1.84720 A11 1.90705 0.00021 -0.00564 0.00281 -0.00254 1.90451 A12 1.90051 -0.00001 0.00166 -0.00153 0.00012 1.90063 A13 1.89295 0.00040 -0.00100 0.00098 0.00017 1.89313 A14 1.91079 0.00005 -0.00441 0.00160 -0.00269 1.90809 A15 2.00987 0.00062 0.00121 0.00400 0.00461 2.01448 A16 1.83763 0.00023 0.01069 -0.00061 0.01002 1.84765 A17 1.88902 -0.00110 0.00115 -0.00460 -0.00335 1.88567 A18 1.91546 -0.00024 -0.00646 -0.00181 -0.00804 1.90742 A19 2.01576 -0.00062 -0.00394 -0.00531 -0.00895 2.00681 A20 2.14010 -0.00009 0.00131 0.00351 0.00415 2.14425 A21 2.12719 0.00071 0.00256 0.00184 0.00469 2.13188 A22 2.14508 -0.00006 -0.00251 -0.00184 -0.00401 2.14107 A23 2.09763 0.00031 0.00345 0.00843 0.01117 2.10880 A24 2.04006 -0.00024 -0.00083 -0.00655 -0.00704 2.03302 A25 1.89925 0.00017 0.00875 0.00876 0.01665 1.91590 A26 1.92244 -0.00004 -0.00547 0.00253 -0.00285 1.91959 A27 1.92729 0.00009 -0.00001 -0.00119 -0.00088 1.92641 A28 1.91318 -0.00026 -0.00067 -0.00351 -0.00391 1.90927 A29 1.94555 0.00010 0.00039 -0.00557 -0.00499 1.94055 A30 1.85599 -0.00007 -0.00338 -0.00129 -0.00483 1.85116 D1 -1.29181 0.00008 -0.01713 0.01598 -0.00126 -1.29307 D2 0.72011 0.00002 -0.01763 0.01343 -0.00424 0.71587 D3 2.85159 0.00005 -0.01128 0.01223 0.00079 2.85238 D4 0.74169 0.00006 -0.01458 0.01299 -0.00161 0.74008 D5 2.75361 0.00001 -0.01508 0.01044 -0.00459 2.74902 D6 -1.39810 0.00003 -0.00873 0.00924 0.00044 -1.39766 D7 2.84880 -0.00005 -0.00820 0.01429 0.00590 2.85470 D8 -1.42246 -0.00011 -0.00870 0.01174 0.00292 -1.41955 D9 0.70901 -0.00008 -0.00236 0.01054 0.00794 0.71696 D10 3.11465 0.00045 0.02917 0.02568 0.05495 -3.11358 D11 -1.07084 0.00022 0.03053 0.02837 0.05881 -1.01203 D12 0.97392 0.00016 0.02300 0.02760 0.05066 1.02459 D13 1.08466 0.00028 0.03036 0.02439 0.05474 1.13940 D14 -3.10084 0.00004 0.03171 0.02707 0.05861 -3.04223 D15 -1.05608 -0.00001 0.02419 0.02630 0.05046 -1.00562 D16 -1.02792 0.00062 0.02361 0.02446 0.04816 -0.97977 D17 1.06976 0.00038 0.02496 0.02714 0.05202 1.12179 D18 3.11453 0.00033 0.01744 0.02637 0.04387 -3.12478 D19 -2.12722 0.00015 -0.01477 -0.03799 -0.05277 -2.17999 D20 2.15951 -0.00036 -0.02458 -0.03864 -0.06331 2.09620 D21 -0.00819 -0.00055 -0.01322 -0.04050 -0.05385 -0.06204 D22 2.01793 0.00033 -0.01094 -0.03933 -0.05022 1.96771 D23 0.02147 -0.00018 -0.02075 -0.03998 -0.06076 -0.03930 D24 -2.14623 -0.00037 -0.00939 -0.04184 -0.05130 -2.19753 D25 0.00622 0.00029 -0.00836 -0.03874 -0.04712 -0.04091 D26 -1.99024 -0.00023 -0.01817 -0.03939 -0.05767 -2.04791 D27 2.12524 -0.00042 -0.00681 -0.04125 -0.04820 2.07704 D28 2.74209 0.00052 0.01881 0.03642 0.05518 2.79726 D29 -0.41689 0.00063 0.01104 0.03836 0.04945 -0.36745 D30 -1.41994 0.00064 0.01920 0.03693 0.05598 -1.36396 D31 1.70426 0.00074 0.01143 0.03886 0.05025 1.75451 D32 0.57684 0.00018 0.02913 0.03275 0.06183 0.63867 D33 -2.58214 0.00029 0.02136 0.03469 0.05610 -2.52604 D34 -3.10275 -0.00016 0.01581 -0.00075 0.01491 -3.08785 D35 0.07088 -0.00021 0.01212 -0.00211 0.00990 0.08078 D36 0.02036 -0.00007 0.00754 0.00124 0.00864 0.02900 D37 -3.08919 -0.00012 0.00384 -0.00012 0.00363 -3.08556 D38 0.65581 -0.00023 -0.02805 -0.02749 -0.05579 0.60002 D39 -1.44759 -0.00013 -0.02634 -0.03384 -0.06018 -1.50778 D40 2.78550 0.00006 -0.02198 -0.02666 -0.04883 2.73667 D41 -2.45562 -0.00028 -0.03148 -0.02884 -0.06053 -2.51614 D42 1.72416 -0.00018 -0.02977 -0.03519 -0.06492 1.65924 D43 -0.32593 0.00001 -0.02542 -0.02801 -0.05357 -0.37950 Item Value Threshold Converged? Maximum Force 0.001893 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.130219 0.001800 NO RMS Displacement 0.036565 0.001200 NO Predicted change in Energy=-2.299475D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302739 -0.738467 -0.193218 2 1 0 -2.250254 -1.156011 0.193438 3 1 0 -1.258895 -1.005905 -1.267308 4 6 0 -1.308349 0.789030 -0.043240 5 1 0 -1.983591 1.221234 -0.805822 6 1 0 -1.748565 1.056395 0.936295 7 6 0 0.081060 1.451158 -0.164496 8 1 0 0.261192 2.059934 0.746200 9 1 0 0.073712 2.166990 -1.010921 10 6 0 1.234305 0.504025 -0.326157 11 1 0 2.137632 0.946583 -0.739418 12 6 0 1.172719 -0.781921 0.034034 13 1 0 2.022455 -1.451625 -0.038862 14 6 0 -0.110833 -1.380388 0.534822 15 1 0 -0.196221 -1.207638 1.627631 16 1 0 -0.120840 -2.476567 0.396879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105274 0.000000 3 H 1.107753 1.771752 0.000000 4 C 1.534853 2.174025 2.173151 0.000000 5 H 2.163162 2.592473 2.387112 1.106473 0.000000 6 H 2.167047 2.387105 3.057569 1.106690 1.765610 7 C 2.590402 3.515746 3.008128 1.543883 2.174155 8 H 3.340574 4.117670 3.970422 2.168379 2.855037 9 H 3.317369 4.230087 3.450919 2.178365 2.273547 10 C 2.828083 3.894592 3.062956 2.574171 3.331564 11 H 3.869610 4.954257 3.953134 3.519129 4.130898 12 C 2.486247 3.447043 2.767022 2.937611 3.831486 13 H 3.404311 4.289219 3.531997 4.014326 4.876557 14 C 1.537122 2.178076 2.169322 2.544519 3.474620 15 H 2.181741 2.505719 3.090412 2.831134 3.875022 16 H 2.183138 2.513894 2.495503 3.502572 4.311619 6 7 8 9 10 6 H 0.000000 7 C 2.171430 0.000000 8 H 2.254406 1.110146 0.000000 9 H 2.888904 1.108560 1.770335 0.000000 10 C 3.285789 1.501056 2.125500 2.140405 0.000000 11 H 4.233509 2.194224 2.639629 2.413063 1.087493 12 C 3.567546 2.493547 3.068257 3.315996 1.336857 13 H 4.632676 3.494416 4.006172 4.223372 2.127977 14 C 2.963319 2.922930 3.466828 3.873922 2.470160 15 H 2.830824 3.218353 3.415138 4.292195 2.965380 16 H 3.927121 3.972773 4.565941 4.856169 3.353077 11 12 13 14 15 11 H 0.000000 12 C 2.125326 0.000000 13 H 2.501088 1.084374 0.000000 14 C 3.477653 1.502151 2.210228 0.000000 15 H 3.961118 2.143545 2.785544 1.109669 0.000000 16 H 4.255564 2.162586 2.415387 1.104870 1.769354 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 0.478957 -1.287259 -0.342929 2 1 0 0.801486 -2.308949 -0.071351 3 1 0 0.558315 -1.217467 -1.445629 4 6 0 -0.980052 -1.072479 0.082438 5 1 0 -1.640539 -1.626371 -0.611278 6 1 0 -1.138886 -1.527499 1.078676 7 6 0 -1.423639 0.405499 0.131290 8 1 0 -1.827581 0.618166 1.143232 9 1 0 -2.268143 0.558453 -0.570367 10 6 0 -0.348094 1.411042 -0.160691 11 1 0 -0.706602 2.394546 -0.455367 12 6 0 0.954561 1.134576 -0.043027 13 1 0 1.727746 1.876845 -0.207618 14 6 0 1.419374 -0.252965 0.296288 15 1 0 1.428685 -0.379146 1.398720 16 1 0 2.458880 -0.419061 -0.039237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6595949 4.5498342 2.5484666 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 146.3431452679 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\prod_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999523 0.001819 -0.001377 -0.030813 Ang= 3.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.298888511063E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9999 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 0.000300114 -0.000437709 0.000066389 2 1 -0.000103209 0.000018510 -0.000263723 3 1 0.000142002 0.000015137 0.000084012 4 6 0.000404516 0.000209364 0.000374152 5 1 -0.000216159 0.000167589 0.000136661 6 1 0.000199942 -0.000149531 0.000253619 7 6 -0.000797281 -0.001044361 -0.002298857 8 1 0.000841917 0.000653135 0.000035150 9 1 -0.000155936 -0.000127832 0.000028846 10 6 -0.000619777 0.000572942 0.001761717 11 1 0.000444357 0.000176193 0.000741925 12 6 -0.001939723 -0.000414947 -0.000730694 13 1 0.000290533 -0.000486887 -0.000193470 14 6 0.001088971 0.001122007 0.000365652 15 1 0.000082921 -0.000092997 0.000082737 16 1 0.000036811 -0.000180612 -0.000444117 ------------------------------------------------------------------- Cartesian Forces: Max 0.002298857 RMS 0.000667792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001583047 RMS 0.000301710 Search for a local minimum. Step number 10 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 8 9 10 DE= -3.37D-04 DEPred=-2.30D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 3.3285D+00 9.0547D-01 Trust test= 1.47D+00 RLast= 3.02D-01 DXMaxT set to 1.98D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00140 0.00531 0.01288 0.01306 0.02225 Eigenvalues --- 0.02835 0.03513 0.03696 0.04332 0.04783 Eigenvalues --- 0.05141 0.05802 0.05881 0.07694 0.08197 Eigenvalues --- 0.08640 0.09083 0.09922 0.10640 0.11515 Eigenvalues --- 0.12474 0.15612 0.16135 0.18520 0.20205 Eigenvalues --- 0.21551 0.27101 0.27617 0.28229 0.30042 Eigenvalues --- 0.31937 0.32578 0.32858 0.32934 0.33085 Eigenvalues --- 0.33137 0.33511 0.35360 0.35802 0.36172 Eigenvalues --- 0.47278 0.62267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-3.91481235D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.99381 -0.99381 Iteration 1 RMS(Cart)= 0.07237398 RMS(Int)= 0.00264691 Iteration 2 RMS(Cart)= 0.00329650 RMS(Int)= 0.00083739 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00083739 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08866 -0.00001 0.00488 0.00048 0.00536 2.09403 R2 2.09335 -0.00008 -0.00104 -0.00087 -0.00191 2.09144 R3 2.90045 0.00022 -0.00206 -0.00186 -0.00387 2.89658 R4 2.90474 -0.00028 0.00050 -0.00677 -0.00626 2.89848 R5 2.09093 0.00010 0.00284 0.00017 0.00301 2.09395 R6 2.09134 0.00011 -0.00154 0.00006 -0.00148 2.08986 R7 2.91752 -0.00032 0.00263 -0.00542 -0.00304 2.91447 R8 2.09787 0.00052 -0.00645 0.00216 -0.00429 2.09358 R9 2.09487 -0.00010 0.00018 0.00107 0.00125 2.09612 R10 2.83658 -0.00072 -0.00263 0.00430 0.00147 2.83805 R11 2.05506 0.00016 -0.00067 0.00145 0.00078 2.05585 R12 2.52629 -0.00003 -0.00184 0.00000 -0.00172 2.52457 R13 2.04917 0.00054 0.00036 0.00202 0.00238 2.05155 R14 2.83865 -0.00158 0.00326 0.00182 0.00537 2.84403 R15 2.09697 0.00006 0.00104 0.00083 0.00187 2.09884 R16 2.08790 0.00023 0.00375 0.00075 0.00450 2.09240 A1 1.85659 -0.00002 0.00211 0.00159 0.00338 1.85998 A2 1.91627 0.00002 -0.00559 -0.00047 -0.00530 1.91097 A3 1.91908 0.00001 -0.00621 -0.00508 -0.01032 1.90876 A4 1.91257 -0.00011 0.00057 0.00078 0.00185 1.91442 A5 1.90470 -0.00003 0.00203 0.00020 0.00254 1.90724 A6 1.95214 0.00013 0.00692 0.00291 0.00764 1.95978 A7 1.90036 0.00005 -0.00346 0.00163 -0.00107 1.89929 A8 1.90538 0.00007 0.00129 0.00079 0.00302 1.90840 A9 1.99968 -0.00020 0.00555 -0.00181 0.00087 2.00054 A10 1.84720 -0.00002 -0.00149 0.00121 -0.00070 1.84649 A11 1.90451 0.00003 -0.00252 -0.00327 -0.00464 1.89987 A12 1.90063 0.00008 0.00012 0.00169 0.00237 1.90300 A13 1.89313 0.00045 0.00017 0.00000 0.00110 1.89422 A14 1.90809 0.00015 -0.00268 0.00113 -0.00060 1.90749 A15 2.01448 -0.00017 0.00458 0.00027 0.00152 2.01600 A16 1.84765 -0.00019 0.00996 0.00403 0.01356 1.86121 A17 1.88567 -0.00055 -0.00332 -0.00679 -0.00920 1.87647 A18 1.90742 0.00029 -0.00799 0.00161 -0.00523 1.90219 A19 2.00681 -0.00006 -0.00890 -0.00472 -0.01227 1.99454 A20 2.14425 0.00033 0.00413 0.00790 0.00934 2.15359 A21 2.13188 -0.00026 0.00466 -0.00305 0.00295 2.13483 A22 2.14107 0.00006 -0.00398 -0.00343 -0.00631 2.13476 A23 2.10880 0.00015 0.01110 0.00642 0.01528 2.12408 A24 2.03302 -0.00020 -0.00700 -0.00298 -0.00886 2.02416 A25 1.91590 -0.00007 0.01654 0.00426 0.01872 1.93461 A26 1.91959 0.00019 -0.00283 -0.00081 -0.00344 1.91615 A27 1.92641 -0.00014 -0.00087 -0.00463 -0.00462 1.92179 A28 1.90927 -0.00001 -0.00389 0.00491 0.00151 1.91077 A29 1.94055 -0.00004 -0.00496 -0.00378 -0.00805 1.93250 A30 1.85116 0.00008 -0.00480 -0.00004 -0.00517 1.84599 D1 -1.29307 0.00014 -0.00125 0.04044 0.03881 -1.25426 D2 0.71587 0.00019 -0.00421 0.04319 0.03902 0.75490 D3 2.85238 0.00021 0.00078 0.04473 0.04505 2.89743 D4 0.74008 0.00007 -0.00160 0.04255 0.04091 0.78099 D5 2.74902 0.00012 -0.00456 0.04531 0.04112 2.79014 D6 -1.39766 0.00014 0.00044 0.04684 0.04715 -1.35051 D7 2.85470 0.00003 0.00586 0.04526 0.05050 2.90520 D8 -1.41955 0.00008 0.00290 0.04801 0.05072 -1.36883 D9 0.71696 0.00010 0.00789 0.04954 0.05674 0.77370 D10 -3.11358 -0.00008 0.05461 0.01704 0.07197 -3.04162 D11 -1.01203 -0.00002 0.05845 0.02529 0.08362 -0.92841 D12 1.02459 0.00011 0.05035 0.02201 0.07258 1.09717 D13 1.13940 -0.00005 0.05441 0.01788 0.07228 1.21168 D14 -3.04223 0.00001 0.05825 0.02613 0.08393 -2.95830 D15 -1.00562 0.00014 0.05015 0.02286 0.07290 -0.93272 D16 -0.97977 0.00003 0.04786 0.01486 0.06314 -0.91663 D17 1.12179 0.00010 0.05170 0.02312 0.07479 1.19658 D18 -3.12478 0.00023 0.04360 0.01984 0.06376 -3.06103 D19 -2.17999 0.00003 -0.05244 -0.07795 -0.13012 -2.31010 D20 2.09620 -0.00007 -0.06292 -0.08334 -0.14651 1.94969 D21 -0.06204 -0.00045 -0.05352 -0.08660 -0.14020 -0.20224 D22 1.96771 0.00008 -0.04991 -0.07631 -0.12581 1.84190 D23 -0.03930 -0.00002 -0.06038 -0.08170 -0.14220 -0.18150 D24 -2.19753 -0.00040 -0.05098 -0.08496 -0.13589 -2.33343 D25 -0.04091 0.00005 -0.04683 -0.07690 -0.12375 -0.16465 D26 -2.04791 -0.00005 -0.05731 -0.08229 -0.14014 -2.18805 D27 2.07704 -0.00044 -0.04791 -0.08554 -0.13383 1.94321 D28 2.79726 0.00046 0.05484 0.06464 0.11936 2.91662 D29 -0.36745 0.00067 0.04914 0.07104 0.12029 -0.24716 D30 -1.36396 0.00051 0.05564 0.05967 0.11485 -1.24911 D31 1.75451 0.00073 0.04994 0.06607 0.11578 1.87029 D32 0.63867 0.00014 0.06145 0.06163 0.12323 0.76190 D33 -2.52604 0.00036 0.05575 0.06803 0.12416 -2.40188 D34 -3.08785 -0.00041 0.01482 -0.00449 0.00989 -3.07795 D35 0.08078 -0.00051 0.00984 -0.00496 0.00450 0.08528 D36 0.02900 -0.00018 0.00859 0.00236 0.01071 0.03971 D37 -3.08556 -0.00028 0.00361 0.00188 0.00532 -3.08024 D38 0.60002 0.00016 -0.05544 -0.03827 -0.09420 0.50582 D39 -1.50778 -0.00002 -0.05981 -0.04301 -0.10278 -1.61056 D40 2.73667 -0.00009 -0.04853 -0.04374 -0.09266 2.64400 D41 -2.51614 0.00007 -0.06015 -0.03869 -0.09928 -2.61543 D42 1.65924 -0.00011 -0.06452 -0.04343 -0.10786 1.55138 D43 -0.37950 -0.00019 -0.05324 -0.04416 -0.09774 -0.47724 Item Value Threshold Converged? Maximum Force 0.001583 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.237246 0.001800 NO RMS Displacement 0.072058 0.001200 NO Predicted change in Energy=-2.929792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310201 -0.727957 -0.191085 2 1 0 -2.254365 -1.142443 0.214709 3 1 0 -1.294954 -0.975011 -1.269793 4 6 0 -1.300165 0.794044 -0.009694 5 1 0 -2.023407 1.243346 -0.718823 6 1 0 -1.673565 1.045011 1.000563 7 6 0 0.077172 1.456661 -0.215818 8 1 0 0.263753 2.150649 0.627363 9 1 0 0.052330 2.074850 -1.136466 10 6 0 1.243642 0.513747 -0.291701 11 1 0 2.163482 0.968307 -0.653382 12 6 0 1.177284 -0.768981 0.075660 13 1 0 2.045693 -1.420447 0.068150 14 6 0 -0.119487 -1.404003 0.500094 15 1 0 -0.228581 -1.322260 1.602357 16 1 0 -0.115845 -2.488687 0.277723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108112 0.000000 3 H 1.106742 1.775457 0.000000 4 C 1.532805 2.170446 2.171965 0.000000 5 H 2.161760 2.572316 2.399024 1.108068 0.000000 6 H 2.166905 2.395799 3.062409 1.105908 1.765790 7 C 2.588044 3.518061 2.984396 1.542272 2.170472 8 H 3.381355 4.166012 3.974735 2.166116 2.804731 9 H 3.256680 4.183000 3.336855 2.176998 2.274755 10 C 2.841491 3.903264 3.101214 2.574694 3.374664 11 H 3.893264 4.972546 4.014626 3.527258 4.196424 12 C 2.502083 3.454710 2.822171 2.930544 3.863300 13 H 3.436389 4.311527 3.626076 4.013078 4.926733 14 C 1.533808 2.169692 2.167546 2.546624 3.481253 15 H 2.177047 2.462052 3.083339 2.868056 3.897641 16 H 2.178633 2.527768 2.465019 3.501650 4.308128 6 7 8 9 10 6 H 0.000000 7 C 2.171201 0.000000 8 H 2.261617 1.107874 0.000000 9 H 2.933628 1.109220 1.778072 0.000000 10 C 3.234546 1.501832 2.117619 2.137732 0.000000 11 H 4.179036 2.186926 2.578219 2.432031 1.087908 12 C 3.503335 2.499738 3.108562 3.289704 1.335945 13 H 4.558592 3.497637 4.029982 4.200202 2.124590 14 C 2.943348 2.955436 3.577516 3.848411 2.482504 15 H 2.837976 3.334913 3.640618 4.372690 3.020897 16 H 3.928869 3.980781 4.667953 4.780595 3.344707 11 12 13 14 15 11 H 0.000000 12 C 2.126560 0.000000 13 H 2.498125 1.085633 0.000000 14 C 3.488596 1.504995 2.207906 0.000000 15 H 4.007121 2.147877 2.745133 1.110661 0.000000 16 H 4.244184 2.161111 2.420187 1.107250 1.768592 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 0.585762 -1.247647 -0.333433 2 1 0 1.003345 -2.229773 -0.035165 3 1 0 0.630888 -1.207984 -1.438543 4 6 0 -0.872834 -1.150755 0.127655 5 1 0 -1.492335 -1.818468 -0.503369 6 1 0 -0.958440 -1.544895 1.157392 7 6 0 -1.467962 0.271346 0.082323 8 1 0 -1.981095 0.469118 1.044074 9 1 0 -2.245017 0.318393 -0.707830 10 6 0 -0.478822 1.379656 -0.138469 11 1 0 -0.929235 2.338363 -0.386564 12 6 0 0.842155 1.221129 -0.017479 13 1 0 1.538010 2.047544 -0.124356 14 6 0 1.455743 -0.126939 0.249417 15 1 0 1.570755 -0.271233 1.344642 16 1 0 2.478862 -0.181803 -0.170370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6544605 4.5403198 2.5258602 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 146.2175229839 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\prod_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998937 0.002639 -0.002216 -0.045964 Ang= 5.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.350343415161E-02 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9998 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 -0.001128070 -0.001002265 0.000091247 2 1 0.000215706 0.000306474 -0.001271262 3 1 0.000189339 0.000113314 -0.000322382 4 6 -0.000002248 0.001373717 -0.000407765 5 1 -0.000162339 0.000017911 0.000682414 6 1 0.000266913 -0.000368754 0.000729935 7 6 -0.000155102 -0.003073311 -0.002634320 8 1 0.000315736 0.002258233 0.000219070 9 1 0.000022618 0.000130957 0.000507055 10 6 -0.001773719 0.001051620 0.001613733 11 1 0.000849996 -0.000387829 0.000921345 12 6 -0.003447066 -0.001897884 -0.000545954 13 1 0.000004676 -0.000509272 -0.000356002 14 6 0.003742547 0.001169861 0.001441738 15 1 0.000802617 0.000277790 -0.000311126 16 1 0.000258396 0.000539441 -0.000357726 ------------------------------------------------------------------- Cartesian Forces: Max 0.003742547 RMS 0.001232506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004340902 RMS 0.000641866 Search for a local minimum. Step number 11 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 10 11 DE= -5.15D-04 DEPred=-2.93D-04 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 6.17D-01 DXNew= 3.3285D+00 1.8497D+00 Trust test= 1.76D+00 RLast= 6.17D-01 DXMaxT set to 1.98D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00025 0.00642 0.01225 0.01295 0.02210 Eigenvalues --- 0.02842 0.03370 0.03715 0.04312 0.04781 Eigenvalues --- 0.05119 0.05767 0.06235 0.07760 0.08305 Eigenvalues --- 0.08682 0.09348 0.09986 0.10944 0.11580 Eigenvalues --- 0.12498 0.15611 0.16559 0.18679 0.20207 Eigenvalues --- 0.21834 0.27260 0.27625 0.28675 0.31436 Eigenvalues --- 0.32048 0.32619 0.32925 0.32954 0.33103 Eigenvalues --- 0.33498 0.33750 0.35338 0.35854 0.36124 Eigenvalues --- 0.52871 0.62739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.04682238D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.32462 3.07212 -2.39674 Iteration 1 RMS(Cart)= 0.11904361 RMS(Int)= 0.01995583 Iteration 2 RMS(Cart)= 0.02051344 RMS(Int)= 0.00373362 Iteration 3 RMS(Cart)= 0.00030112 RMS(Int)= 0.00372402 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00372402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09403 -0.00076 0.00814 0.00105 0.00919 2.10322 R2 2.09144 0.00029 -0.00123 -0.00190 -0.00313 2.08831 R3 2.89658 0.00080 -0.00235 -0.00436 -0.00639 2.89019 R4 2.89848 0.00128 0.00543 -0.01470 -0.00933 2.88914 R5 2.09395 -0.00032 0.00482 0.00032 0.00514 2.09908 R6 2.08986 0.00049 -0.00271 0.00033 -0.00238 2.08748 R7 2.91447 -0.00031 0.00840 -0.01396 -0.00696 2.90751 R8 2.09358 0.00163 -0.01266 0.00551 -0.00715 2.08643 R9 2.09612 -0.00035 -0.00041 0.00223 0.00182 2.09794 R10 2.83805 -0.00071 -0.00733 0.00941 0.00138 2.83943 R11 2.05585 0.00025 -0.00215 0.00358 0.00143 2.05728 R12 2.52457 -0.00012 -0.00326 0.00002 -0.00259 2.52198 R13 2.05155 0.00031 -0.00074 0.00501 0.00426 2.05581 R14 2.84403 -0.00434 0.00422 0.00419 0.00971 2.85374 R15 2.09884 -0.00037 0.00125 0.00167 0.00293 2.10177 R16 2.09240 -0.00046 0.00600 0.00201 0.00801 2.10041 A1 1.85998 -0.00022 0.00281 0.00299 0.00441 1.86439 A2 1.91097 -0.00013 -0.00989 0.00057 -0.00640 1.90457 A3 1.90876 0.00048 -0.00802 -0.00905 -0.01261 1.89615 A4 1.91442 -0.00001 0.00011 0.00233 0.00501 1.91944 A5 1.90724 -0.00002 0.00319 0.00110 0.00545 1.91269 A6 1.95978 -0.00011 0.01154 0.00208 0.00399 1.96377 A7 1.89929 0.00003 -0.00763 0.00626 0.00190 1.90119 A8 1.90840 0.00009 0.00106 0.00333 0.00842 1.91682 A9 2.00054 -0.00048 0.01280 -0.01203 -0.01146 1.98909 A10 1.84649 -0.00005 -0.00312 0.00273 -0.00220 1.84430 A11 1.89987 0.00029 -0.00295 -0.00448 -0.00224 1.89763 A12 1.90300 0.00016 -0.00131 0.00527 0.00612 1.90911 A13 1.89422 0.00030 -0.00033 0.00151 0.00574 1.89996 A14 1.90749 0.00034 -0.00605 0.00594 0.00339 1.91089 A15 2.01600 -0.00055 0.01001 -0.00760 -0.01252 2.00349 A16 1.86121 -0.00068 0.01486 0.00829 0.02123 1.88245 A17 1.87647 0.00016 -0.00180 -0.01251 -0.01013 1.86634 A18 1.90219 0.00039 -0.01574 0.00534 -0.00532 1.89687 A19 1.99454 0.00047 -0.01317 -0.00843 -0.01569 1.97885 A20 2.15359 0.00078 0.00365 0.01425 0.00612 2.15971 A21 2.13483 -0.00125 0.00925 -0.00547 0.00964 2.14447 A22 2.13476 0.00011 -0.00534 -0.00690 -0.00739 2.12737 A23 2.12408 0.00034 0.01645 0.01339 0.01998 2.14406 A24 2.02416 -0.00044 -0.01089 -0.00646 -0.01246 2.01170 A25 1.93461 -0.00006 0.02725 0.00924 0.02648 1.96109 A26 1.91615 0.00070 -0.00451 -0.00125 -0.00432 1.91183 A27 1.92179 -0.00015 0.00102 -0.00977 -0.00482 1.91697 A28 1.91077 -0.00034 -0.01040 0.01045 0.00272 1.91350 A29 1.93250 -0.00031 -0.00653 -0.00837 -0.01188 1.92062 A30 1.84599 0.00019 -0.00808 -0.00067 -0.01033 1.83566 D1 -1.25426 0.00044 -0.02923 0.10847 0.07756 -1.17670 D2 0.75490 0.00044 -0.03652 0.11695 0.08058 0.83548 D3 2.89743 0.00037 -0.02854 0.11785 0.08686 2.98429 D4 0.78099 0.00009 -0.03148 0.11375 0.08205 0.86304 D5 2.79014 0.00009 -0.03877 0.12223 0.08508 2.87522 D6 -1.35051 0.00003 -0.03079 0.12314 0.09136 -1.25915 D7 2.90520 -0.00002 -0.01997 0.11819 0.09533 3.00053 D8 -1.36883 -0.00001 -0.02726 0.12667 0.09836 -1.27047 D9 0.77370 -0.00008 -0.01929 0.12757 0.10464 0.87834 D10 -3.04162 -0.00037 0.08309 0.04629 0.13037 -2.91125 D11 -0.92841 -0.00038 0.08448 0.06456 0.14841 -0.78000 D12 1.09717 0.00017 0.07241 0.05736 0.13072 1.22789 D13 1.21168 -0.00036 0.08239 0.04719 0.12914 1.34082 D14 -2.95830 -0.00037 0.08378 0.06545 0.14719 -2.81112 D15 -0.93272 0.00018 0.07171 0.05825 0.12949 -0.80323 D16 -0.91663 -0.00026 0.07278 0.04207 0.11616 -0.80047 D17 1.19658 -0.00027 0.07417 0.06033 0.13420 1.33078 D18 -3.06103 0.00028 0.06209 0.05313 0.11651 -2.94452 D19 -2.31010 -0.00047 -0.03859 -0.20719 -0.24440 -2.55450 D20 1.94969 0.00000 -0.05279 -0.22112 -0.27496 1.67472 D21 -0.20224 -0.00040 -0.03438 -0.22741 -0.26156 -0.46380 D22 1.84190 -0.00039 -0.03539 -0.20364 -0.23739 1.60451 D23 -0.18150 0.00007 -0.04959 -0.21757 -0.26795 -0.44944 D24 -2.33343 -0.00032 -0.03117 -0.22385 -0.25454 -2.58796 D25 -0.16465 -0.00057 -0.02937 -0.20729 -0.23685 -0.40150 D26 -2.18805 -0.00010 -0.04356 -0.22122 -0.26741 -2.45546 D27 1.94321 -0.00050 -0.02515 -0.22750 -0.25400 1.68920 D28 2.91662 0.00039 0.05163 0.17009 0.22031 3.13694 D29 -0.24716 0.00053 0.03727 0.18759 0.22407 -0.02309 D30 -1.24911 0.00054 0.05661 0.15763 0.21213 -1.03698 D31 1.87029 0.00067 0.04224 0.17514 0.21589 2.08618 D32 0.76190 0.00002 0.06496 0.16348 0.22897 0.99087 D33 -2.40188 0.00016 0.05060 0.18099 0.23273 -2.16915 D34 -3.07795 -0.00049 0.02905 -0.01315 0.01409 -3.06386 D35 0.08528 -0.00067 0.02069 -0.01421 0.00448 0.08976 D36 0.03971 -0.00032 0.01347 0.00572 0.01788 0.05759 D37 -3.08024 -0.00050 0.00512 0.00467 0.00827 -3.07197 D38 0.50582 0.00053 -0.07009 -0.10141 -0.17314 0.33268 D39 -1.61056 -0.00007 -0.07483 -0.11271 -0.18706 -1.79762 D40 2.64400 0.00008 -0.05446 -0.11327 -0.16933 2.47467 D41 -2.61543 0.00035 -0.07801 -0.10238 -0.18220 -2.79762 D42 1.55138 -0.00025 -0.08275 -0.11368 -0.19612 1.35526 D43 -0.47724 -0.00010 -0.06238 -0.11423 -0.17838 -0.65563 Item Value Threshold Converged? Maximum Force 0.004341 0.000450 NO RMS Force 0.000642 0.000300 NO Maximum Displacement 0.453831 0.001800 NO RMS Displacement 0.132115 0.001200 NO Predicted change in Energy=-5.635568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323240 -0.706692 -0.189166 2 1 0 -2.261020 -1.117811 0.247028 3 1 0 -1.357232 -0.914401 -1.274026 4 6 0 -1.277870 0.802814 0.052625 5 1 0 -2.079983 1.287540 -0.543615 6 1 0 -1.518111 1.020477 1.108632 7 6 0 0.068512 1.453553 -0.309383 8 1 0 0.260123 2.288460 0.387206 9 1 0 0.013159 1.872586 -1.335956 10 6 0 1.254540 0.534645 -0.227908 11 1 0 2.193810 1.017053 -0.492945 12 6 0 1.178159 -0.742392 0.152139 13 1 0 2.065182 -1.361318 0.268846 14 6 0 -0.133223 -1.435660 0.435257 15 1 0 -0.282629 -1.518326 1.534281 16 1 0 -0.097389 -2.483702 0.066842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112976 0.000000 3 H 1.105088 1.780959 0.000000 4 C 1.529422 2.166374 2.171434 0.000000 5 H 2.162234 2.538426 2.429900 1.110786 0.000000 6 H 2.169186 2.422096 3.073547 1.104646 1.765486 7 C 2.572564 3.514004 2.927539 1.538589 2.167591 8 H 3.436594 4.240105 3.953966 2.164373 2.710048 9 H 3.123102 4.076788 3.106301 2.177000 2.313293 10 C 2.861358 3.913481 3.164719 2.561975 3.433010 11 H 3.928513 4.995069 4.117098 3.520811 4.282643 12 C 2.524828 3.460909 2.914059 2.903385 3.901305 13 H 3.481338 4.333104 3.780622 3.988260 4.985873 14 C 1.528868 2.159624 2.166000 2.543106 3.487675 15 H 2.170689 2.394047 3.066934 2.928054 3.926960 16 H 2.173939 2.565038 2.418230 3.492123 4.304137 6 7 8 9 10 6 H 0.000000 7 C 2.171565 0.000000 8 H 2.300076 1.104093 0.000000 9 H 3.007804 1.110183 1.789757 0.000000 10 C 3.116082 1.502562 2.107865 2.135154 0.000000 11 H 4.042699 2.177411 2.475942 2.489547 1.088664 12 C 3.360426 2.503297 3.175549 3.226417 1.334577 13 H 4.383854 3.499220 4.073466 4.152629 2.120986 14 C 2.898958 2.990441 3.745143 3.755412 2.499555 15 H 2.855366 3.514891 4.012727 4.452419 3.111734 16 H 3.922123 3.958667 4.796246 4.577915 3.320393 11 12 13 14 15 11 H 0.000000 12 C 2.131508 0.000000 13 H 2.500704 1.087888 0.000000 14 C 3.506058 1.510132 2.205947 0.000000 15 H 4.082957 2.155526 2.671739 1.112209 0.000000 16 H 4.221165 2.160198 2.444844 1.111488 1.766250 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 0.738805 -1.172843 -0.314062 2 1 0 1.294272 -2.073797 0.030109 3 1 0 0.737090 -1.200846 -1.418793 4 6 0 -0.695693 -1.237155 0.212446 5 1 0 -1.224582 -2.078102 -0.284475 6 1 0 -0.688871 -1.483611 1.289226 7 6 0 -1.501839 0.054188 -0.010754 8 1 0 -2.199957 0.189585 0.833828 9 1 0 -2.104221 -0.040971 -0.938432 10 6 0 -0.674997 1.305609 -0.100027 11 1 0 -1.267605 2.204269 -0.262554 12 6 0 0.653237 1.327227 0.028119 13 1 0 1.215431 2.258590 0.029171 14 6 0 1.483316 0.073245 0.165945 15 1 0 1.785557 -0.060036 1.227970 16 1 0 2.435916 0.183292 -0.396057 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6667492 4.5288382 2.5109779 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 146.1562522230 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\prod_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997512 0.006234 -0.002906 -0.070162 Ang= 8.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.422282022274E-02 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9998 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 -0.004114270 -0.001882506 0.000972623 2 1 0.000977092 0.000874086 -0.002859151 3 1 0.000107432 0.000365585 -0.000897923 4 6 -0.001800249 0.003858000 -0.001883011 5 1 0.000449817 -0.000315163 0.001364500 6 1 0.000597066 -0.000790306 0.001406126 7 6 0.000906900 -0.005552769 -0.002514075 8 1 -0.000856810 0.004731875 -0.000162258 9 1 0.000107986 0.000742079 0.001122657 10 6 -0.002553711 0.001832504 0.000985270 11 1 0.001297663 -0.001603755 0.001369908 12 6 -0.005207861 -0.004785022 -0.000083726 13 1 -0.000617219 -0.000471997 -0.000829368 14 6 0.008200573 -0.000023617 0.002831022 15 1 0.001865858 0.001055280 -0.000781909 16 1 0.000639734 0.001965727 -0.000040686 ------------------------------------------------------------------- Cartesian Forces: Max 0.008200573 RMS 0.002393787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008410537 RMS 0.001354453 Search for a local minimum. Step number 12 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 11 12 DE= -7.19D-04 DEPred=-5.64D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.15D+00 DXNew= 3.3285D+00 3.4412D+00 Trust test= 1.28D+00 RLast= 1.15D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00020 0.00639 0.01196 0.01310 0.02213 Eigenvalues --- 0.02886 0.03346 0.03831 0.04303 0.04798 Eigenvalues --- 0.05097 0.05671 0.06293 0.07781 0.08350 Eigenvalues --- 0.08608 0.09597 0.09853 0.10948 0.11558 Eigenvalues --- 0.12533 0.15606 0.16860 0.18878 0.20007 Eigenvalues --- 0.22116 0.27384 0.27529 0.28740 0.31520 Eigenvalues --- 0.32341 0.32653 0.32928 0.32967 0.33106 Eigenvalues --- 0.33498 0.34460 0.35318 0.36075 0.37108 Eigenvalues --- 0.57634 0.62568 RFO step: Lambda=-9.28725128D-04 EMin= 1.98406125D-04 Quartic linear search produced a step of 0.80096. Iteration 1 RMS(Cart)= 0.11536652 RMS(Int)= 0.02421180 Iteration 2 RMS(Cart)= 0.02465898 RMS(Int)= 0.00427179 Iteration 3 RMS(Cart)= 0.00042620 RMS(Int)= 0.00425623 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00425623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10322 -0.00227 0.00736 -0.00343 0.00393 2.10715 R2 2.08831 0.00081 -0.00250 0.00154 -0.00096 2.08735 R3 2.89019 0.00213 -0.00512 0.00416 -0.00114 2.88905 R4 2.88914 0.00433 -0.00748 0.01166 0.00519 2.89434 R5 2.09908 -0.00119 0.00411 -0.00208 0.00203 2.10111 R6 2.08748 0.00106 -0.00191 0.00161 -0.00030 2.08717 R7 2.90751 0.00012 -0.00557 0.00155 -0.00694 2.90057 R8 2.08643 0.00333 -0.00572 0.00618 0.00045 2.08689 R9 2.09794 -0.00076 0.00146 -0.00302 -0.00156 2.09638 R10 2.83943 0.00055 0.00110 0.00135 0.00105 2.84048 R11 2.05728 0.00008 0.00115 -0.00029 0.00085 2.05813 R12 2.52198 0.00033 -0.00207 -0.00064 -0.00159 2.52039 R13 2.05581 -0.00032 0.00341 -0.00062 0.00279 2.05860 R14 2.85374 -0.00841 0.00777 -0.00925 0.00104 2.85478 R15 2.10177 -0.00110 0.00234 -0.00287 -0.00052 2.10125 R16 2.10041 -0.00182 0.00641 -0.00131 0.00510 2.10551 A1 1.86439 -0.00051 0.00354 -0.00433 -0.00231 1.86208 A2 1.90457 -0.00021 -0.00513 0.00423 0.00219 1.90677 A3 1.89615 0.00110 -0.01010 0.01082 0.00527 1.90143 A4 1.91944 -0.00009 0.00402 -0.00677 0.00008 1.91952 A5 1.91269 -0.00001 0.00437 -0.00198 0.00384 1.91653 A6 1.96377 -0.00028 0.00320 -0.00184 -0.00870 1.95507 A7 1.90119 0.00019 0.00152 0.00260 0.00878 1.90998 A8 1.91682 0.00003 0.00674 -0.00276 0.00853 1.92535 A9 1.98909 -0.00095 -0.00918 -0.00643 -0.03096 1.95812 A10 1.84430 -0.00003 -0.00176 0.00327 -0.00089 1.84341 A11 1.89763 0.00060 -0.00179 0.00534 0.00971 1.90733 A12 1.90911 0.00024 0.00490 -0.00116 0.00694 1.91606 A13 1.89996 -0.00025 0.00459 -0.00501 0.00546 1.90541 A14 1.91089 0.00062 0.00272 0.00652 0.01301 1.92390 A15 2.00349 -0.00114 -0.01002 -0.00391 -0.03248 1.97101 A16 1.88245 -0.00138 0.01701 -0.01121 0.00339 1.88584 A17 1.86634 0.00157 -0.00812 0.01180 0.00942 1.87576 A18 1.89687 0.00055 -0.00426 0.00115 0.00265 1.89953 A19 1.97885 0.00157 -0.01257 0.00682 0.00099 1.97984 A20 2.15971 0.00148 0.00490 0.00194 -0.00675 2.15296 A21 2.14447 -0.00305 0.00772 -0.00853 0.00592 2.15039 A22 2.12737 0.00019 -0.00592 -0.00023 -0.00144 2.12593 A23 2.14406 0.00064 0.01600 0.00434 0.01085 2.15491 A24 2.01170 -0.00083 -0.00998 -0.00421 -0.00944 2.00226 A25 1.96109 0.00020 0.02121 0.00592 0.01817 1.97927 A26 1.91183 0.00129 -0.00346 0.00229 0.00063 1.91246 A27 1.91697 -0.00012 -0.00386 0.00118 0.00053 1.91750 A28 1.91350 -0.00101 0.00218 -0.01076 -0.00621 1.90729 A29 1.92062 -0.00079 -0.00952 -0.00264 -0.00918 1.91145 A30 1.83566 0.00046 -0.00827 0.00381 -0.00575 1.82991 D1 -1.17670 0.00080 0.06212 0.03715 0.09743 -1.07927 D2 0.83548 0.00089 0.06454 0.04101 0.10615 0.94163 D3 2.98429 0.00054 0.06957 0.03273 0.09950 3.08379 D4 0.86304 0.00001 0.06572 0.03051 0.09596 0.95900 D5 2.87522 0.00010 0.06815 0.03436 0.10468 2.97991 D6 -1.25915 -0.00025 0.07317 0.02609 0.09803 -1.16112 D7 3.00053 -0.00026 0.07636 0.02179 0.09493 3.09546 D8 -1.27047 -0.00017 0.07878 0.02564 0.10365 -1.16682 D9 0.87834 -0.00052 0.08381 0.01737 0.09700 0.97534 D10 -2.91125 -0.00071 0.10442 0.01309 0.11849 -2.79275 D11 -0.78000 -0.00095 0.11887 0.00500 0.12345 -0.65655 D12 1.22789 0.00026 0.10470 0.01152 0.11720 1.34508 D13 1.34082 -0.00072 0.10344 0.01326 0.11612 1.45695 D14 -2.81112 -0.00096 0.11789 0.00516 0.12108 -2.69003 D15 -0.80323 0.00025 0.10372 0.01169 0.11483 -0.68840 D16 -0.80047 -0.00041 0.09304 0.02464 0.11926 -0.68121 D17 1.33078 -0.00064 0.10749 0.01655 0.12422 1.45500 D18 -2.94452 0.00057 0.09332 0.02307 0.11796 -2.82656 D19 -2.55450 -0.00112 -0.19576 -0.06658 -0.26006 -2.81456 D20 1.67472 0.00034 -0.22023 -0.05389 -0.27501 1.39972 D21 -0.46380 -0.00004 -0.20950 -0.05765 -0.26529 -0.72909 D22 1.60451 -0.00116 -0.19014 -0.06950 -0.25753 1.34699 D23 -0.44944 0.00030 -0.21461 -0.05681 -0.27247 -0.72192 D24 -2.58796 -0.00008 -0.20388 -0.06057 -0.26276 -2.85073 D25 -0.40150 -0.00158 -0.18971 -0.07567 -0.26565 -0.66716 D26 -2.45546 -0.00012 -0.21418 -0.06298 -0.28060 -2.73606 D27 1.68920 -0.00050 -0.20345 -0.06674 -0.27089 1.41831 D28 3.13694 0.00036 0.17646 0.04407 0.21812 -2.92813 D29 -0.02309 0.00057 0.17947 0.05722 0.23438 0.21129 D30 -1.03698 0.00045 0.16991 0.04374 0.21134 -0.82564 D31 2.08618 0.00066 0.17292 0.05689 0.22761 2.31379 D32 0.99087 -0.00007 0.18340 0.03741 0.22172 1.21260 D33 -2.16915 0.00014 0.18641 0.05056 0.23799 -1.93116 D34 -3.06386 -0.00079 0.01129 -0.02364 -0.01384 -3.07770 D35 0.08976 -0.00089 0.00359 -0.01262 -0.01139 0.07838 D36 0.05759 -0.00051 0.01433 -0.00910 0.00393 0.06152 D37 -3.07197 -0.00061 0.00662 0.00193 0.00638 -3.06559 D38 0.33268 0.00078 -0.13868 -0.02879 -0.16815 0.16453 D39 -1.79762 -0.00029 -0.14983 -0.02810 -0.17691 -1.97454 D40 2.47467 0.00019 -0.13563 -0.02504 -0.16146 2.31321 D41 -2.79762 0.00069 -0.14593 -0.01846 -0.16589 -2.96351 D42 1.35526 -0.00038 -0.15708 -0.01777 -0.17466 1.18061 D43 -0.65563 0.00010 -0.14288 -0.01472 -0.15921 -0.81483 Item Value Threshold Converged? Maximum Force 0.008411 0.000450 NO RMS Force 0.001354 0.000300 NO Maximum Displacement 0.514474 0.001800 NO RMS Displacement 0.132516 0.001200 NO Predicted change in Energy=-6.787515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339271 -0.682722 -0.187346 2 1 0 -2.274512 -1.092696 0.260530 3 1 0 -1.412701 -0.843577 -1.277681 4 6 0 -1.249233 0.813171 0.115117 5 1 0 -2.112948 1.337136 -0.349310 6 1 0 -1.342479 0.991073 1.201185 7 6 0 0.056745 1.431718 -0.402369 8 1 0 0.233527 2.391234 0.114958 9 1 0 -0.020365 1.636650 -1.489901 10 6 0 1.255677 0.559002 -0.156824 11 1 0 2.203741 1.068440 -0.323621 12 6 0 1.168882 -0.714412 0.230125 13 1 0 2.054224 -1.307014 0.457515 14 6 0 -0.140348 -1.454723 0.371623 15 1 0 -0.315491 -1.689132 1.444364 16 1 0 -0.062661 -2.447320 -0.128506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115055 0.000000 3 H 1.104579 1.780694 0.000000 4 C 1.528818 2.169025 2.170580 0.000000 5 H 2.169017 2.510397 2.471382 1.111862 0.000000 6 H 2.174768 2.468929 3.084744 1.104485 1.765621 7 C 2.542823 3.499551 2.846473 1.534916 2.172401 8 H 3.466163 4.295255 3.887610 2.165378 2.613927 9 H 2.969116 3.948990 2.852221 2.182732 2.401991 10 C 2.876902 3.919760 3.216176 2.532415 3.462684 11 H 3.954500 5.006644 4.200558 3.490083 4.325120 12 C 2.542857 3.464244 2.992446 2.862519 3.913440 13 H 3.510185 4.338512 3.904516 3.940209 5.000782 14 C 1.531616 2.167501 2.170849 2.537471 3.493619 15 H 2.173354 2.365367 3.054236 2.983336 3.950496 16 H 2.178761 2.622716 2.390649 3.478232 4.309819 6 7 8 9 10 6 H 0.000000 7 C 2.173334 0.000000 8 H 2.371526 1.104333 0.000000 9 H 3.067035 1.109356 1.791489 0.000000 10 C 2.963324 1.503118 2.115593 2.136985 0.000000 11 H 3.860919 2.178936 2.413271 2.574824 1.089116 12 C 3.187252 2.498554 3.245489 3.146473 1.333734 13 H 4.167954 3.497138 4.136342 4.094082 2.120638 14 C 2.848721 2.994904 3.872602 3.610576 2.506637 15 H 2.880511 3.645365 4.326446 4.444979 3.175921 16 H 3.902378 3.890525 4.853721 4.305113 3.282801 11 12 13 14 15 11 H 0.000000 12 C 2.134510 0.000000 13 H 2.505057 1.089364 0.000000 14 C 3.513470 1.510684 2.201214 0.000000 15 H 4.132373 2.151237 2.595272 1.111933 0.000000 16 H 4.187507 2.155987 2.474858 1.114187 1.764282 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 0.804806 -1.140068 -0.289312 2 1 0 1.425619 -1.987046 0.085609 3 1 0 0.763103 -1.239626 -1.388604 4 6 0 -0.602303 -1.247593 0.298707 5 1 0 -1.072903 -2.196603 -0.039158 6 1 0 -0.553500 -1.315473 1.400024 7 6 0 -1.493260 -0.066436 -0.109988 8 1 0 -2.351443 -0.002991 0.582144 9 1 0 -1.888883 -0.220935 -1.134821 10 6 0 -0.775267 1.253198 -0.060812 11 1 0 -1.440719 2.111648 -0.140879 12 6 0 0.547341 1.363982 0.070644 13 1 0 1.036031 2.333258 0.162285 14 6 0 1.485017 0.179640 0.086899 15 1 0 1.943437 0.088128 1.095795 16 1 0 2.341250 0.373304 -0.599230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6905707 4.5310336 2.5258845 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 146.2661079635 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\prod_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999325 0.007952 -0.001181 -0.035839 Ang= 4.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.509166999265E-02 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 0.9998 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 -0.004152511 -0.002902724 0.002493478 2 1 0.002335567 0.001069613 -0.003008610 3 1 0.000109702 0.000264614 -0.000851925 4 6 -0.004089002 0.004507645 -0.003004430 5 1 0.001405007 -0.000772836 0.001201079 6 1 0.000900495 -0.000992002 0.001260106 7 6 0.002346740 -0.004034490 0.000663397 8 1 -0.001386890 0.004285146 -0.001476230 9 1 -0.000302181 0.000924930 0.000800831 10 6 -0.001799228 0.002900923 -0.000831123 11 1 0.001021368 -0.002088825 0.001921273 12 6 -0.004603178 -0.006463818 -0.000964451 13 1 -0.000695826 -0.000136548 -0.000883677 14 6 0.007247840 -0.000943766 0.002802226 15 1 0.001351331 0.001370467 -0.000485060 16 1 0.000310766 0.003011670 0.000363116 ------------------------------------------------------------------- Cartesian Forces: Max 0.007247840 RMS 0.002538136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007847709 RMS 0.001368350 Search for a local minimum. Step number 13 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 12 13 DE= -8.69D-04 DEPred=-6.79D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.16D+00 DXNew= 5.0454D+00 3.4744D+00 Trust test= 1.28D+00 RLast= 1.16D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00053 0.00505 0.01171 0.01308 0.02210 Eigenvalues --- 0.02995 0.03313 0.04044 0.04201 0.04838 Eigenvalues --- 0.05131 0.05575 0.05912 0.07680 0.08218 Eigenvalues --- 0.08330 0.09567 0.09727 0.10755 0.11306 Eigenvalues --- 0.12435 0.15567 0.16344 0.18867 0.19572 Eigenvalues --- 0.22159 0.27282 0.27699 0.28670 0.30396 Eigenvalues --- 0.32253 0.32379 0.32909 0.32928 0.33125 Eigenvalues --- 0.33286 0.33810 0.35311 0.35704 0.36658 Eigenvalues --- 0.43882 0.62574 RFO step: Lambda=-8.55527652D-04 EMin= 5.34122808D-04 Quartic linear search produced a step of 0.20004. Iteration 1 RMS(Cart)= 0.03551298 RMS(Int)= 0.00105762 Iteration 2 RMS(Cart)= 0.00097776 RMS(Int)= 0.00065830 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00065830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10715 -0.00356 0.00079 -0.01049 -0.00970 2.09745 R2 2.08735 0.00080 -0.00019 0.00245 0.00226 2.08961 R3 2.88905 0.00242 -0.00023 0.00740 0.00717 2.89622 R4 2.89434 0.00290 0.00104 0.00958 0.01086 2.90520 R5 2.10111 -0.00196 0.00041 -0.00624 -0.00583 2.09529 R6 2.08717 0.00100 -0.00006 0.00251 0.00245 2.08962 R7 2.90057 0.00091 -0.00139 0.00607 0.00412 2.90469 R8 2.08689 0.00281 0.00009 0.00128 0.00137 2.08826 R9 2.09638 -0.00059 -0.00031 -0.00207 -0.00238 2.09400 R10 2.84048 0.00127 0.00021 -0.00182 -0.00192 2.83856 R11 2.05813 -0.00038 0.00017 -0.00232 -0.00214 2.05599 R12 2.52039 0.00172 -0.00032 0.00377 0.00362 2.52401 R13 2.05860 -0.00068 0.00056 -0.00077 -0.00021 2.05839 R14 2.85478 -0.00785 0.00021 -0.01392 -0.01323 2.84155 R15 2.10125 -0.00097 -0.00010 -0.00201 -0.00211 2.09914 R16 2.10551 -0.00282 0.00102 -0.00562 -0.00460 2.10091 A1 1.86208 -0.00039 -0.00046 -0.00639 -0.00705 1.85503 A2 1.90677 0.00001 0.00044 0.00908 0.00993 1.91670 A3 1.90143 0.00062 0.00105 0.00938 0.01111 1.91254 A4 1.91952 -0.00013 0.00002 -0.00559 -0.00519 1.91433 A5 1.91653 -0.00013 0.00077 -0.00205 -0.00119 1.91534 A6 1.95507 0.00000 -0.00174 -0.00430 -0.00744 1.94763 A7 1.90998 0.00044 0.00176 0.00566 0.00821 1.91818 A8 1.92535 -0.00048 0.00171 -0.00752 -0.00520 1.92016 A9 1.95812 -0.00056 -0.00619 -0.00565 -0.01426 1.94387 A10 1.84341 0.00019 -0.00018 0.00368 0.00311 1.84652 A11 1.90733 0.00037 0.00194 0.00635 0.00931 1.91664 A12 1.91606 0.00010 0.00139 -0.00176 -0.00002 1.91604 A13 1.90541 -0.00025 0.00109 0.00271 0.00482 1.91023 A14 1.92390 0.00033 0.00260 -0.00126 0.00189 1.92580 A15 1.97101 -0.00135 -0.00650 -0.00177 -0.01127 1.95974 A16 1.88584 -0.00141 0.00068 -0.01695 -0.01667 1.86917 A17 1.87576 0.00226 0.00188 0.01931 0.02215 1.89790 A18 1.89953 0.00043 0.00053 -0.00239 -0.00094 1.89858 A19 1.97984 0.00227 0.00020 0.01394 0.01519 1.99503 A20 2.15296 0.00106 -0.00135 0.00024 -0.00327 2.14969 A21 2.15039 -0.00333 0.00118 -0.01417 -0.01193 2.13845 A22 2.12593 -0.00004 -0.00029 -0.00315 -0.00279 2.12314 A23 2.15491 0.00076 0.00217 0.00264 0.00346 2.15837 A24 2.00226 -0.00071 -0.00189 0.00064 -0.00059 2.00167 A25 1.97927 0.00041 0.00364 0.00028 0.00277 1.98204 A26 1.91246 0.00093 0.00013 0.00296 0.00332 1.91578 A27 1.91750 -0.00048 0.00011 -0.00353 -0.00300 1.91450 A28 1.90729 -0.00079 -0.00124 -0.00923 -0.01012 1.89717 A29 1.91145 -0.00073 -0.00184 0.00297 0.00149 1.91294 A30 1.82991 0.00068 -0.00115 0.00703 0.00572 1.83564 D1 -1.07927 0.00057 0.01949 0.02936 0.04858 -1.03069 D2 0.94163 0.00078 0.02123 0.03281 0.05413 0.99577 D3 3.08379 0.00017 0.01990 0.02114 0.04063 3.12442 D4 0.95900 0.00003 0.01920 0.02372 0.04283 1.00183 D5 2.97991 0.00025 0.02094 0.02717 0.04838 3.02829 D6 -1.16112 -0.00037 0.01961 0.01549 0.03488 -1.12624 D7 3.09546 -0.00022 0.01899 0.01417 0.03266 3.12812 D8 -1.16682 -0.00001 0.02073 0.01762 0.03821 -1.12861 D9 0.97534 -0.00063 0.01940 0.00595 0.02471 1.00005 D10 -2.79275 -0.00086 0.02370 -0.02536 -0.00156 -2.79431 D11 -0.65655 -0.00092 0.02470 -0.03490 -0.01027 -0.66682 D12 1.34508 0.00016 0.02344 -0.02677 -0.00321 1.34187 D13 1.45695 -0.00068 0.02323 -0.02190 0.00122 1.45817 D14 -2.69003 -0.00073 0.02422 -0.03144 -0.00749 -2.69752 D15 -0.68840 0.00034 0.02297 -0.02331 -0.00044 -0.68883 D16 -0.68121 -0.00042 0.02386 -0.01035 0.01368 -0.66753 D17 1.45500 -0.00048 0.02485 -0.01990 0.00496 1.45996 D18 -2.82656 0.00060 0.02360 -0.01177 0.01202 -2.81454 D19 -2.81456 -0.00085 -0.05202 -0.03906 -0.09073 -2.90529 D20 1.39972 0.00083 -0.05501 -0.01925 -0.07443 1.32529 D21 -0.72909 0.00097 -0.05307 -0.01401 -0.06677 -0.79587 D22 1.34699 -0.00129 -0.05151 -0.04689 -0.09805 1.24893 D23 -0.72192 0.00039 -0.05450 -0.02708 -0.08175 -0.80367 D24 -2.85073 0.00053 -0.05256 -0.02184 -0.07410 -2.92483 D25 -0.66716 -0.00179 -0.05314 -0.05391 -0.10709 -0.77425 D26 -2.73606 -0.00011 -0.05613 -0.03410 -0.09079 -2.82685 D27 1.41831 0.00003 -0.05419 -0.02886 -0.08314 1.33518 D28 -2.92813 0.00014 0.04363 0.02196 0.06516 -2.86297 D29 0.21129 0.00026 0.04688 0.02655 0.07305 0.28434 D30 -0.82564 0.00053 0.04228 0.03731 0.07918 -0.74646 D31 2.31379 0.00065 0.04553 0.04191 0.08706 2.40085 D32 1.21260 0.00032 0.04435 0.02650 0.07097 1.28357 D33 -1.93116 0.00044 0.04761 0.03110 0.07886 -1.85231 D34 -3.07770 -0.00062 -0.00277 -0.01948 -0.02244 -3.10014 D35 0.07838 -0.00089 -0.00228 -0.03057 -0.03316 0.04522 D36 0.06152 -0.00048 0.00079 -0.01441 -0.01388 0.04763 D37 -3.06559 -0.00075 0.00128 -0.02549 -0.02460 -3.09019 D38 0.16453 0.00099 -0.03364 0.02177 -0.01197 0.15256 D39 -1.97454 0.00008 -0.03539 0.02455 -0.01070 -1.98524 D40 2.31321 0.00011 -0.03230 0.01961 -0.01279 2.30042 D41 -2.96351 0.00073 -0.03318 0.01144 -0.02199 -2.98550 D42 1.18061 -0.00017 -0.03494 0.01422 -0.02073 1.15988 D43 -0.81483 -0.00015 -0.03185 0.00927 -0.02281 -0.83764 Item Value Threshold Converged? Maximum Force 0.007848 0.000450 NO RMS Force 0.001368 0.000300 NO Maximum Displacement 0.169621 0.001800 NO RMS Displacement 0.035626 0.001200 NO Predicted change in Energy=-5.316008D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345379 -0.677410 -0.188606 2 1 0 -2.281885 -1.092299 0.238884 3 1 0 -1.414735 -0.819014 -1.283079 4 6 0 -1.245022 0.817686 0.133131 5 1 0 -2.120161 1.353704 -0.286636 6 1 0 -1.292756 0.973533 1.226833 7 6 0 0.053330 1.424416 -0.422592 8 1 0 0.214533 2.421739 0.025198 9 1 0 -0.026999 1.568457 -1.518347 10 6 0 1.252068 0.566407 -0.134212 11 1 0 2.206440 1.073245 -0.260683 12 6 0 1.162254 -0.712747 0.239501 13 1 0 2.046718 -1.301542 0.479325 14 6 0 -0.139046 -1.456432 0.360368 15 1 0 -0.308317 -1.706593 1.429328 16 1 0 -0.058255 -2.436322 -0.158555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109921 0.000000 3 H 1.105773 1.772852 0.000000 4 C 1.532611 2.175847 2.171000 0.000000 5 H 2.176079 2.507041 2.492233 1.108777 0.000000 6 H 2.175281 2.494410 3.086707 1.105780 1.766272 7 C 2.535509 3.496375 2.815783 1.537098 2.178887 8 H 3.476170 4.315811 3.855980 2.171390 2.586259 9 H 2.924082 3.905380 2.771494 2.185090 2.438146 10 C 2.880411 3.921649 3.217317 2.523901 3.466266 11 H 3.960480 5.008414 4.211751 3.483244 4.335759 12 C 2.544159 3.464990 2.995065 2.854561 3.914241 13 H 3.513117 4.340323 3.914148 3.930207 4.999990 14 C 1.537363 2.176950 2.175914 2.538983 3.498613 15 H 2.180006 2.385265 3.060900 2.988232 3.948763 16 H 2.179762 2.628477 2.391710 3.475927 4.316498 6 7 8 9 10 6 H 0.000000 7 C 2.176200 0.000000 8 H 2.411046 1.105059 0.000000 9 H 3.080923 1.108098 1.780158 0.000000 10 C 2.914502 1.502103 2.131701 2.134467 0.000000 11 H 3.803553 2.187559 2.422366 2.610595 1.087982 12 C 3.137744 2.497107 3.281631 3.115806 1.335651 13 H 4.109357 3.495410 4.174440 4.065451 2.120643 14 C 2.826046 2.991541 3.908653 3.562595 2.504334 15 H 2.862377 3.655628 4.391819 4.415188 3.169541 16 H 3.882062 3.871365 4.869182 4.229453 3.276267 11 12 13 14 15 11 H 0.000000 12 C 2.128444 0.000000 13 H 2.492536 1.089252 0.000000 14 C 3.505178 1.503682 2.194472 0.000000 15 H 4.111890 2.136819 2.571529 1.110815 0.000000 16 H 4.178078 2.149140 2.474980 1.111752 1.765336 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 0.778961 -1.162003 -0.284424 2 1 0 1.383912 -2.020431 0.074826 3 1 0 0.716768 -1.264917 -1.383639 4 6 0 -0.627604 -1.228161 0.320637 5 1 0 -1.117678 -2.180371 0.033393 6 1 0 -0.564471 -1.243106 1.424512 7 6 0 -1.489940 -0.040137 -0.135044 8 1 0 -2.395743 0.020115 0.495072 9 1 0 -1.828991 -0.188522 -1.179509 10 6 0 -0.752865 1.265712 -0.046767 11 1 0 -1.392143 2.144836 -0.093320 12 6 0 0.574900 1.348790 0.071980 13 1 0 1.080811 2.308199 0.172276 14 6 0 1.487921 0.154033 0.074614 15 1 0 1.957010 0.066498 1.077711 16 1 0 2.332286 0.328294 -0.627294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6944987 4.5342869 2.5334565 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 146.3205441710 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\prod_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.002005 0.000342 0.009779 Ang= 1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.576245329336E-02 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9997 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 -0.000630250 -0.001395460 0.001487244 2 1 0.001525138 0.000604468 -0.001218024 3 1 0.000388794 0.000080273 -0.000366217 4 6 -0.002153583 0.001981096 -0.001958762 5 1 0.001104299 -0.000601973 0.000402417 6 1 0.000796212 -0.000576916 0.000516513 7 6 0.000876506 -0.002665777 0.001647632 8 1 -0.000805986 0.002548970 -0.000785569 9 1 -0.000601523 0.000539690 -0.000261189 10 6 -0.001243487 0.000834403 -0.000259444 11 1 0.000709351 -0.000872934 0.001250603 12 6 -0.001375739 -0.002359008 -0.001625558 13 1 -0.000252587 -0.000121298 -0.000680141 14 6 0.001559642 -0.000538141 0.001755028 15 1 0.000052887 0.000794937 0.000010940 16 1 0.000050324 0.001747671 0.000084528 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665777 RMS 0.001196834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002799067 RMS 0.000642812 Search for a local minimum. Step number 14 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 13 14 DE= -6.71D-04 DEPred=-5.32D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-01 DXNew= 5.0454D+00 1.0580D+00 Trust test= 1.26D+00 RLast= 3.53D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.00398 0.01090 0.01299 0.02171 Eigenvalues --- 0.02987 0.03173 0.03957 0.04320 0.04729 Eigenvalues --- 0.05090 0.05249 0.05629 0.07644 0.08106 Eigenvalues --- 0.08237 0.09471 0.09806 0.10629 0.11114 Eigenvalues --- 0.12388 0.15218 0.15625 0.18608 0.19170 Eigenvalues --- 0.22090 0.27258 0.27686 0.28156 0.30811 Eigenvalues --- 0.31643 0.32333 0.32756 0.32953 0.32989 Eigenvalues --- 0.33190 0.34109 0.35309 0.35433 0.36823 Eigenvalues --- 0.41022 0.62587 RFO step: Lambda=-3.75374106D-04 EMin= 7.75912376D-04 Quartic linear search produced a step of 0.67488. Iteration 1 RMS(Cart)= 0.02953080 RMS(Int)= 0.00058319 Iteration 2 RMS(Cart)= 0.00068261 RMS(Int)= 0.00024163 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00024163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09745 -0.00198 -0.00655 -0.00745 -0.01400 2.08345 R2 2.08961 0.00033 0.00152 0.00157 0.00309 2.09270 R3 2.89622 0.00029 0.00484 -0.00087 0.00408 2.90030 R4 2.90520 -0.00050 0.00733 -0.00438 0.00289 2.90809 R5 2.09529 -0.00131 -0.00393 -0.00552 -0.00945 2.08583 R6 2.08962 0.00040 0.00165 0.00112 0.00277 2.09239 R7 2.90469 -0.00063 0.00278 -0.00046 0.00233 2.90703 R8 2.08826 0.00186 0.00093 0.00183 0.00276 2.09102 R9 2.09400 0.00037 -0.00160 0.00304 0.00143 2.09543 R10 2.83856 0.00061 -0.00129 -0.00218 -0.00345 2.83511 R11 2.05599 0.00007 -0.00145 -0.00022 -0.00167 2.05432 R12 2.52401 0.00039 0.00244 0.00168 0.00409 2.52810 R13 2.05839 -0.00029 -0.00014 -0.00111 -0.00126 2.05713 R14 2.84155 -0.00280 -0.00893 -0.00066 -0.00965 2.83190 R15 2.09914 -0.00018 -0.00143 0.00051 -0.00091 2.09822 R16 2.10091 -0.00158 -0.00310 -0.00514 -0.00824 2.09266 A1 1.85503 0.00005 -0.00476 0.00190 -0.00291 1.85213 A2 1.91670 -0.00010 0.00670 0.00155 0.00843 1.92513 A3 1.91254 -0.00009 0.00750 -0.00111 0.00666 1.91920 A4 1.91433 -0.00012 -0.00350 -0.00086 -0.00422 1.91011 A5 1.91534 -0.00023 -0.00080 -0.00203 -0.00282 1.91252 A6 1.94763 0.00046 -0.00502 0.00060 -0.00507 1.94257 A7 1.91818 0.00027 0.00554 0.00073 0.00645 1.92464 A8 1.92016 -0.00040 -0.00351 -0.00785 -0.01129 1.90887 A9 1.94387 -0.00005 -0.00962 0.00727 -0.00293 1.94093 A10 1.84652 0.00030 0.00210 0.00698 0.00903 1.85555 A11 1.91664 -0.00008 0.00628 -0.00298 0.00358 1.92022 A12 1.91604 -0.00003 -0.00002 -0.00427 -0.00439 1.91164 A13 1.91023 -0.00018 0.00325 0.00021 0.00352 1.91376 A14 1.92580 -0.00015 0.00128 -0.00949 -0.00815 1.91764 A15 1.95974 -0.00065 -0.00761 0.01339 0.00501 1.96474 A16 1.86917 -0.00068 -0.01125 -0.00922 -0.02055 1.84862 A17 1.89790 0.00137 0.01495 0.00624 0.02128 1.91919 A18 1.89858 0.00032 -0.00064 -0.00198 -0.00236 1.89622 A19 1.99503 0.00126 0.01025 0.00582 0.01644 2.01147 A20 2.14969 0.00035 -0.00221 0.00442 0.00145 2.15114 A21 2.13845 -0.00161 -0.00805 -0.01024 -0.01792 2.12053 A22 2.12314 0.00001 -0.00188 -0.00271 -0.00422 2.11892 A23 2.15837 0.00021 0.00233 -0.00120 0.00024 2.15861 A24 2.00167 -0.00022 -0.00040 0.00395 0.00391 2.00558 A25 1.98204 -0.00008 0.00187 -0.01019 -0.00920 1.97284 A26 1.91578 0.00022 0.00224 -0.00188 0.00049 1.91626 A27 1.91450 -0.00038 -0.00203 -0.00360 -0.00529 1.90921 A28 1.89717 0.00009 -0.00683 0.00473 -0.00185 1.89531 A29 1.91294 -0.00025 0.00101 0.00390 0.00513 1.91807 A30 1.83564 0.00046 0.00386 0.00857 0.01232 1.84796 D1 -1.03069 0.00012 0.03278 -0.00498 0.02773 -1.00296 D2 0.99577 0.00041 0.03653 -0.00066 0.03583 1.03159 D3 3.12442 0.00006 0.02742 -0.00659 0.02072 -3.13804 D4 1.00183 0.00005 0.02890 -0.00228 0.02662 1.02845 D5 3.02829 0.00034 0.03265 0.00204 0.03471 3.06300 D6 -1.12624 0.00000 0.02354 -0.00389 0.01961 -1.10663 D7 3.12812 -0.00001 0.02204 -0.00504 0.01687 -3.13820 D8 -1.12861 0.00028 0.02579 -0.00072 0.02496 -1.10365 D9 1.00005 -0.00006 0.01667 -0.00665 0.00986 1.00990 D10 -2.79431 -0.00053 -0.00105 -0.06877 -0.06975 -2.86406 D11 -0.66682 -0.00031 -0.00693 -0.07112 -0.07812 -0.74494 D12 1.34187 0.00015 -0.00217 -0.06390 -0.06602 1.27585 D13 1.45817 -0.00041 0.00082 -0.06926 -0.06845 1.38972 D14 -2.69752 -0.00019 -0.00506 -0.07161 -0.07681 -2.77434 D15 -0.68883 0.00027 -0.00029 -0.06440 -0.06472 -0.75355 D16 -0.66753 -0.00041 0.00923 -0.06717 -0.05787 -0.72540 D17 1.45996 -0.00019 0.00335 -0.06953 -0.06624 1.39372 D18 -2.81454 0.00027 0.00811 -0.06231 -0.05414 -2.86867 D19 -2.90529 -0.00043 -0.06123 0.05015 -0.01103 -2.91632 D20 1.32529 0.00060 -0.05023 0.06690 0.01659 1.34188 D21 -0.79587 0.00075 -0.04506 0.06696 0.02196 -0.77391 D22 1.24893 -0.00068 -0.06617 0.04641 -0.01970 1.22923 D23 -0.80367 0.00034 -0.05517 0.06316 0.00792 -0.79575 D24 -2.92483 0.00049 -0.05001 0.06322 0.01329 -2.91154 D25 -0.77425 -0.00098 -0.07228 0.04214 -0.03014 -0.80439 D26 -2.82685 0.00004 -0.06127 0.05890 -0.00252 -2.82938 D27 1.33518 0.00019 -0.05611 0.05896 0.00284 1.33802 D28 -2.86297 0.00000 0.04398 -0.05151 -0.00782 -2.87080 D29 0.28434 0.00004 0.04930 -0.05157 -0.00245 0.28188 D30 -0.74646 0.00030 0.05343 -0.03833 0.01503 -0.73143 D31 2.40085 0.00033 0.05876 -0.03839 0.02040 2.42125 D32 1.28357 0.00040 0.04790 -0.04697 0.00085 1.28442 D33 -1.85231 0.00044 0.05322 -0.04702 0.00622 -1.84608 D34 -3.10014 -0.00037 -0.01514 -0.01732 -0.03260 -3.13274 D35 0.04522 -0.00066 -0.02238 -0.02761 -0.05011 -0.00489 D36 0.04763 -0.00034 -0.00937 -0.01743 -0.02702 0.02062 D37 -3.09019 -0.00063 -0.01660 -0.02773 -0.04453 -3.13472 D38 0.15256 0.00078 -0.00808 0.08783 0.07963 0.23220 D39 -1.98524 0.00049 -0.00722 0.09370 0.08653 -1.89871 D40 2.30042 0.00003 -0.00863 0.07886 0.07011 2.37053 D41 -2.98550 0.00051 -0.01484 0.07819 0.06317 -2.92233 D42 1.15988 0.00022 -0.01399 0.08407 0.07006 1.22994 D43 -0.83764 -0.00024 -0.01540 0.06923 0.05365 -0.78400 Item Value Threshold Converged? Maximum Force 0.002799 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.130351 0.001800 NO RMS Displacement 0.029561 0.001200 NO Predicted change in Energy=-3.401719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340240 -0.681060 -0.196681 2 1 0 -2.281134 -1.103600 0.192824 3 1 0 -1.374358 -0.815635 -1.295354 4 6 0 -1.252198 0.815481 0.132166 5 1 0 -2.122186 1.350786 -0.286033 6 1 0 -1.300062 0.953749 1.229703 7 6 0 0.051947 1.427912 -0.406905 8 1 0 0.202377 2.431162 0.034959 9 1 0 -0.030384 1.586809 -1.501224 10 6 0 1.248585 0.564402 -0.136285 11 1 0 2.211126 1.055816 -0.253788 12 6 0 1.159573 -0.723952 0.212954 13 1 0 2.048252 -1.320869 0.410346 14 6 0 -0.139670 -1.451767 0.380241 15 1 0 -0.300972 -1.644178 1.461811 16 1 0 -0.077869 -2.448230 -0.098879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102514 0.000000 3 H 1.107411 1.766307 0.000000 4 C 1.534772 2.178361 2.171008 0.000000 5 H 2.178950 2.505710 2.504267 1.103776 0.000000 6 H 2.169973 2.504058 3.084178 1.107247 1.769459 7 C 2.535772 3.494495 2.803068 1.538332 2.178855 8 H 3.481271 4.322880 3.846754 2.176158 2.583378 9 H 2.925881 3.895379 2.760504 2.180766 2.430644 10 C 2.873471 3.917838 3.182416 2.527651 3.464523 11 H 3.953757 5.004292 4.176468 3.493042 4.343460 12 C 2.533516 3.461648 2.950290 2.862346 3.914521 13 H 3.501388 4.340289 3.857323 3.941364 5.001524 14 C 1.538894 2.177662 2.176405 2.537651 3.496941 15 H 2.181346 2.413212 3.072557 2.953423 3.916835 16 H 2.173945 2.597595 2.403707 3.476239 4.318192 6 7 8 9 10 6 H 0.000000 7 C 2.175142 0.000000 8 H 2.422289 1.106519 0.000000 9 H 3.077468 1.108855 1.768323 0.000000 10 C 2.917724 1.500275 2.146780 2.131697 0.000000 11 H 3.813083 2.196351 2.451535 2.619622 1.087098 12 C 3.146151 2.498316 3.301916 3.113523 1.337815 13 H 4.129944 3.494128 4.198322 4.053322 2.119557 14 C 2.802607 2.991466 3.913228 3.575583 2.501797 15 H 2.793077 3.613086 4.347145 4.392274 3.135740 16 H 3.851279 3.890528 4.889265 4.272044 3.291934 11 12 13 14 15 11 H 0.000000 12 C 2.119242 0.000000 13 H 2.473102 1.088588 0.000000 14 C 3.495170 1.498577 2.192042 0.000000 15 H 4.067418 2.130646 2.594024 1.110331 0.000000 16 H 4.188297 2.145142 2.459806 1.107390 1.769754 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 0.727237 -1.188062 -0.297192 2 1 0 1.293072 -2.079508 0.020129 3 1 0 0.652200 -1.248147 -1.400422 4 6 0 -0.681174 -1.206462 0.312369 5 1 0 -1.212147 -2.129117 0.020655 6 1 0 -0.603146 -1.228388 1.416646 7 6 0 -1.491481 0.027077 -0.121507 8 1 0 -2.401033 0.113200 0.502737 9 1 0 -1.848728 -0.103861 -1.163039 10 6 0 -0.694798 1.295958 -0.043625 11 1 0 -1.277932 2.212650 -0.081195 12 6 0 0.639367 1.319705 0.052224 13 1 0 1.186943 2.258444 0.115100 14 6 0 1.491230 0.087685 0.099017 15 1 0 1.899093 -0.021930 1.125890 16 1 0 2.369386 0.211253 -0.564222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7017178 4.5372440 2.5365481 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 146.3839510613 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\prod_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999751 -0.001699 0.000451 0.022254 Ang= -2.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.611791626955E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9997 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 0.001740767 0.000503320 -0.001069528 2 1 -0.000962206 -0.000282963 0.000556141 3 1 0.000410117 -0.000039883 0.000072988 4 6 0.000941779 -0.000441994 0.000755506 5 1 -0.000365989 0.000150228 -0.000229391 6 1 0.000200672 0.000203577 0.000005110 7 6 -0.000492999 -0.000864940 0.000121503 8 1 0.000000986 0.000683081 0.000320305 9 1 -0.000212150 0.000025369 -0.000786251 10 6 -0.000910970 -0.001764504 0.000902367 11 1 0.000336694 0.000685334 0.000041798 12 6 0.000949572 0.001498518 -0.000917510 13 1 0.000053773 -0.000343681 -0.000225976 14 6 -0.001672701 0.000387146 0.000427694 15 1 -0.000174320 0.000129849 0.000142361 16 1 0.000156975 -0.000528456 -0.000117116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001764504 RMS 0.000694024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001126078 RMS 0.000313281 Search for a local minimum. Step number 15 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 13 14 15 DE= -3.55D-04 DEPred=-3.40D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 5.0454D+00 8.9723D-01 Trust test= 1.04D+00 RLast= 2.99D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00076 0.00322 0.01087 0.01291 0.02154 Eigenvalues --- 0.02974 0.03152 0.04068 0.04347 0.04847 Eigenvalues --- 0.05217 0.05346 0.05683 0.07623 0.08069 Eigenvalues --- 0.08207 0.09447 0.09713 0.10635 0.11120 Eigenvalues --- 0.12366 0.15579 0.15939 0.18312 0.19071 Eigenvalues --- 0.22026 0.27275 0.27759 0.28017 0.31491 Eigenvalues --- 0.32090 0.32341 0.32765 0.32978 0.33027 Eigenvalues --- 0.33770 0.34076 0.35306 0.35500 0.37894 Eigenvalues --- 0.42021 0.62900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-1.86690533D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10254 -0.10254 Iteration 1 RMS(Cart)= 0.01184976 RMS(Int)= 0.00008187 Iteration 2 RMS(Cart)= 0.00008838 RMS(Int)= 0.00003808 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08345 0.00113 -0.00144 0.00255 0.00111 2.08456 R2 2.09270 -0.00008 0.00032 -0.00003 0.00028 2.09299 R3 2.90030 -0.00038 0.00042 -0.00057 -0.00015 2.90014 R4 2.90809 -0.00090 0.00030 -0.00194 -0.00166 2.90643 R5 2.08583 0.00045 -0.00097 0.00078 -0.00019 2.08564 R6 2.09239 0.00002 0.00028 0.00025 0.00053 2.09293 R7 2.90703 -0.00093 0.00024 -0.00300 -0.00275 2.90427 R8 2.09102 0.00075 0.00028 0.00200 0.00228 2.09330 R9 2.09543 0.00080 0.00015 0.00243 0.00257 2.09801 R10 2.83511 -0.00005 -0.00035 -0.00008 -0.00043 2.83468 R11 2.05432 0.00060 -0.00017 0.00148 0.00130 2.05562 R12 2.52810 -0.00104 0.00042 -0.00063 -0.00020 2.52790 R13 2.05713 0.00019 -0.00013 0.00034 0.00021 2.05735 R14 2.83190 0.00079 -0.00099 0.00449 0.00350 2.83540 R15 2.09822 0.00014 -0.00009 0.00011 0.00002 2.09824 R16 2.09266 0.00053 -0.00085 0.00120 0.00035 2.09301 A1 1.85213 0.00017 -0.00030 0.00259 0.00227 1.85440 A2 1.92513 -0.00021 0.00086 -0.00018 0.00074 1.92586 A3 1.91920 -0.00013 0.00068 0.00085 0.00158 1.92079 A4 1.91011 0.00008 -0.00043 0.00177 0.00136 1.91146 A5 1.91252 -0.00011 -0.00029 -0.00040 -0.00066 1.91186 A6 1.94257 0.00020 -0.00052 -0.00429 -0.00495 1.93762 A7 1.92464 -0.00003 0.00066 0.00080 0.00150 1.92613 A8 1.90887 0.00020 -0.00116 0.00350 0.00235 1.91122 A9 1.94093 -0.00009 -0.00030 -0.00679 -0.00721 1.93373 A10 1.85555 0.00002 0.00093 0.00177 0.00268 1.85824 A11 1.92022 -0.00010 0.00037 0.00044 0.00085 1.92107 A12 1.91164 0.00001 -0.00045 0.00071 0.00028 1.91193 A13 1.91376 -0.00014 0.00036 0.00106 0.00143 1.91519 A14 1.91764 -0.00002 -0.00084 0.00069 -0.00013 1.91752 A15 1.96474 -0.00006 0.00051 -0.00461 -0.00420 1.96055 A16 1.84862 0.00004 -0.00211 0.00011 -0.00201 1.84661 A17 1.91919 0.00013 0.00218 0.00180 0.00402 1.92321 A18 1.89622 0.00005 -0.00024 0.00125 0.00102 1.89725 A19 2.01147 -0.00055 0.00169 -0.00152 0.00021 2.01168 A20 2.15114 0.00025 0.00015 -0.00064 -0.00060 2.15054 A21 2.12053 0.00030 -0.00184 0.00211 0.00032 2.12084 A22 2.11892 0.00034 -0.00043 0.00189 0.00152 2.12044 A23 2.15861 -0.00028 0.00002 -0.00154 -0.00163 2.15697 A24 2.00558 -0.00006 0.00040 -0.00037 0.00009 2.00567 A25 1.97284 -0.00023 -0.00094 -0.00357 -0.00465 1.96819 A26 1.91626 -0.00002 0.00005 -0.00112 -0.00105 1.91522 A27 1.90921 0.00013 -0.00054 0.00309 0.00260 1.91181 A28 1.89531 0.00018 -0.00019 0.00065 0.00048 1.89579 A29 1.91807 -0.00004 0.00053 0.00033 0.00091 1.91898 A30 1.84796 -0.00001 0.00126 0.00087 0.00211 1.85007 D1 -1.00296 -0.00006 0.00284 0.01617 0.01900 -0.98396 D2 1.03159 0.00006 0.00367 0.02084 0.02452 1.05611 D3 -3.13804 0.00015 0.00213 0.01969 0.02180 -3.11624 D4 1.02845 0.00008 0.00273 0.02025 0.02298 1.05143 D5 3.06300 0.00020 0.00356 0.02492 0.02850 3.09150 D6 -1.10663 0.00029 0.00201 0.02376 0.02578 -1.08085 D7 -3.13820 0.00012 0.00173 0.01815 0.01986 -3.11834 D8 -1.10365 0.00025 0.00256 0.02282 0.02538 -1.07827 D9 1.00990 0.00033 0.00101 0.02166 0.02266 1.03256 D10 -2.86406 0.00001 -0.00715 -0.00882 -0.01595 -2.88001 D11 -0.74494 0.00007 -0.00801 -0.01122 -0.01923 -0.76417 D12 1.27585 0.00012 -0.00677 -0.00904 -0.01580 1.26006 D13 1.38972 -0.00006 -0.00702 -0.01221 -0.01922 1.37050 D14 -2.77434 0.00000 -0.00788 -0.01461 -0.02251 -2.79685 D15 -0.75355 0.00005 -0.00664 -0.01243 -0.01907 -0.77262 D16 -0.72540 -0.00021 -0.00593 -0.01137 -0.01728 -0.74268 D17 1.39372 -0.00015 -0.00679 -0.01377 -0.02056 1.37316 D18 -2.86867 -0.00010 -0.00555 -0.01159 -0.01713 -2.88580 D19 -2.91632 -0.00012 -0.00113 -0.02418 -0.02528 -2.94161 D20 1.34188 -0.00008 0.00170 -0.02532 -0.02361 1.31827 D21 -0.77391 -0.00010 0.00225 -0.02428 -0.02199 -0.79590 D22 1.22923 0.00005 -0.00202 -0.02088 -0.02289 1.20634 D23 -0.79575 0.00009 0.00081 -0.02202 -0.02122 -0.81696 D24 -2.91154 0.00007 0.00136 -0.02099 -0.01960 -2.93114 D25 -0.80439 0.00008 -0.00309 -0.02371 -0.02680 -0.83119 D26 -2.82938 0.00012 -0.00026 -0.02485 -0.02512 -2.85450 D27 1.33802 0.00010 0.00029 -0.02381 -0.02351 1.31451 D28 -2.87080 0.00012 -0.00080 0.01628 0.01545 -2.85535 D29 0.28188 0.00017 -0.00025 0.02104 0.02077 0.30266 D30 -0.73143 -0.00001 0.00154 0.01573 0.01727 -0.71416 D31 2.42125 0.00004 0.00209 0.02050 0.02259 2.44384 D32 1.28442 0.00014 0.00009 0.01756 0.01765 1.30207 D33 -1.84608 0.00020 0.00064 0.02232 0.02297 -1.82311 D34 -3.13274 -0.00011 -0.00334 -0.01167 -0.01503 3.13542 D35 -0.00489 -0.00015 -0.00514 -0.01241 -0.01756 -0.02245 D36 0.02062 -0.00005 -0.00277 -0.00659 -0.00938 0.01124 D37 -3.13472 -0.00009 -0.00457 -0.00733 -0.01191 3.13655 D38 0.23220 0.00016 0.00817 0.00703 0.01518 0.24738 D39 -1.89871 0.00020 0.00887 0.01036 0.01924 -1.87947 D40 2.37053 0.00014 0.00719 0.00878 0.01595 2.38648 D41 -2.92233 0.00013 0.00648 0.00635 0.01281 -2.90953 D42 1.22994 0.00017 0.00718 0.00968 0.01687 1.24681 D43 -0.78400 0.00011 0.00550 0.00810 0.01358 -0.77042 Item Value Threshold Converged? Maximum Force 0.001126 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.041344 0.001800 NO RMS Displacement 0.011878 0.001200 NO Predicted change in Energy=-4.224606D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337334 -0.679057 -0.203124 2 1 0 -2.283343 -1.104033 0.172768 3 1 0 -1.356512 -0.805071 -1.303325 4 6 0 -1.249414 0.814079 0.140519 5 1 0 -2.123227 1.353329 -0.264155 6 1 0 -1.282434 0.943057 1.240016 7 6 0 0.048809 1.425160 -0.410098 8 1 0 0.196499 2.436615 0.016758 9 1 0 -0.038066 1.569813 -1.507417 10 6 0 1.246250 0.565702 -0.131506 11 1 0 2.208649 1.060499 -0.242170 12 6 0 1.158574 -0.724477 0.210859 13 1 0 2.047155 -1.323968 0.401394 14 6 0 -0.142918 -1.451102 0.382381 15 1 0 -0.307951 -1.631948 1.465394 16 1 0 -0.081951 -2.451769 -0.088439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103101 0.000000 3 H 1.107560 1.768402 0.000000 4 C 1.534691 2.179266 2.172050 0.000000 5 H 2.179895 2.501033 2.515236 1.103676 0.000000 6 H 2.171847 2.516230 3.087073 1.107529 1.771380 7 C 2.528233 3.489339 2.783291 1.536874 2.178118 8 H 3.479713 4.325522 3.829228 2.176833 2.575568 9 H 2.906320 3.874757 2.723972 2.180411 2.437306 10 C 2.868703 3.916456 3.166472 2.522702 3.462849 11 H 3.949883 5.003535 4.161342 3.487889 4.341818 12 C 2.530415 3.462991 2.936819 2.858410 3.913199 13 H 3.498017 4.342103 3.841910 3.937851 5.000296 14 C 1.538018 2.178489 2.175263 2.532563 3.493489 15 H 2.179813 2.419040 3.073924 2.936783 3.898518 16 H 2.175235 2.594369 2.410822 3.475795 4.321626 6 7 8 9 10 6 H 0.000000 7 C 2.174284 0.000000 8 H 2.431938 1.107727 0.000000 9 H 3.080530 1.110217 1.769032 0.000000 10 C 2.901330 1.500049 2.150413 2.133270 0.000000 11 H 3.794513 2.196835 2.451425 2.628304 1.087788 12 C 3.130232 2.497620 3.309949 3.106153 1.337707 13 H 4.114469 3.494226 4.208902 4.045452 2.120444 14 C 2.786760 2.989593 3.919595 3.564865 2.502272 15 H 2.762438 3.604256 4.348128 4.377410 3.129743 16 H 3.838072 3.892447 4.897438 4.264803 3.297135 11 12 13 14 15 11 H 0.000000 12 C 2.119913 0.000000 13 H 2.475063 1.088701 0.000000 14 C 3.496866 1.500428 2.193843 0.000000 15 H 4.061812 2.132618 2.602590 1.110342 0.000000 16 H 4.196011 2.147562 2.458651 1.107576 1.771322 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 0.719088 -1.188021 -0.302987 2 1 0 1.281463 -2.086987 0.001033 3 1 0 0.634456 -1.233829 -1.406358 4 6 0 -0.683500 -1.200137 0.319810 5 1 0 -1.218952 -2.124416 0.042141 6 1 0 -0.597766 -1.206597 1.423997 7 6 0 -1.489158 0.030315 -0.126158 8 1 0 -2.409312 0.116311 0.484563 9 1 0 -1.832725 -0.102995 -1.173426 10 6 0 -0.690031 1.296825 -0.039586 11 1 0 -1.271532 2.215629 -0.070238 12 6 0 0.644544 1.316581 0.049737 13 1 0 1.197005 2.253039 0.105448 14 6 0 1.491350 0.079035 0.101584 15 1 0 1.887572 -0.036508 1.132368 16 1 0 2.376042 0.198763 -0.553937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7108219 4.5410242 2.5443584 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 146.4428358740 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\prod_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000063 -0.000032 0.001980 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.616408806857E-02 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9997 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 0.000862516 0.000189932 -0.000706191 2 1 -0.000665480 -0.000219580 0.000346997 3 1 0.000118723 -0.000018121 0.000180070 4 6 0.000316523 -0.000433678 0.000449756 5 1 -0.000453110 0.000122093 -0.000079080 6 1 -0.000057991 0.000165924 -0.000197382 7 6 -0.000010241 0.000554024 0.000030430 8 1 0.000084511 -0.000006578 0.000167936 9 1 0.000006343 -0.000085412 -0.000191633 10 6 -0.000168233 -0.001443241 0.000263192 11 1 0.000052894 0.000445662 -0.000050346 12 6 0.000331385 0.000720505 -0.000325244 13 1 -0.000096859 -0.000149446 -0.000021175 14 6 -0.000479292 0.000466637 0.000043574 15 1 0.000058313 -0.000021488 0.000065336 16 1 0.000100000 -0.000287232 0.000023759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001443241 RMS 0.000376753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000773546 RMS 0.000158323 Search for a local minimum. Step number 16 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 14 15 16 DE= -4.62D-05 DEPred=-4.22D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 5.0454D+00 4.0088D-01 Trust test= 1.09D+00 RLast= 1.34D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00081 0.00306 0.01083 0.01303 0.02148 Eigenvalues --- 0.02983 0.03276 0.04134 0.04314 0.04854 Eigenvalues --- 0.05209 0.05352 0.05725 0.07478 0.08007 Eigenvalues --- 0.08143 0.09381 0.09709 0.10606 0.11126 Eigenvalues --- 0.12330 0.15532 0.15912 0.18032 0.18963 Eigenvalues --- 0.21904 0.27206 0.27765 0.28280 0.31311 Eigenvalues --- 0.31789 0.32367 0.32862 0.32884 0.33058 Eigenvalues --- 0.33108 0.34451 0.35324 0.35530 0.37464 Eigenvalues --- 0.41882 0.62100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-5.35994793D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02798 0.04869 -0.07667 Iteration 1 RMS(Cart)= 0.02101364 RMS(Int)= 0.00022844 Iteration 2 RMS(Cart)= 0.00027696 RMS(Int)= 0.00007451 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08456 0.00077 -0.00104 0.00266 0.00162 2.08618 R2 2.09299 -0.00018 0.00025 -0.00028 -0.00004 2.09295 R3 2.90014 -0.00004 0.00031 0.00030 0.00063 2.90077 R4 2.90643 -0.00020 0.00018 -0.00099 -0.00086 2.90557 R5 2.08564 0.00045 -0.00073 0.00138 0.00065 2.08630 R6 2.09293 -0.00017 0.00023 -0.00026 -0.00003 2.09290 R7 2.90427 0.00010 0.00010 0.00113 0.00125 2.90552 R8 2.09330 0.00007 0.00028 0.00091 0.00118 2.09448 R9 2.09801 0.00018 0.00018 0.00139 0.00157 2.09957 R10 2.83468 0.00021 -0.00028 0.00072 0.00047 2.83516 R11 2.05562 0.00025 -0.00009 0.00113 0.00104 2.05666 R12 2.52790 -0.00066 0.00031 -0.00082 -0.00051 2.52739 R13 2.05735 0.00000 -0.00009 -0.00024 -0.00033 2.05701 R14 2.83540 0.00010 -0.00064 0.00092 0.00025 2.83565 R15 2.09824 0.00006 -0.00007 0.00007 0.00000 2.09824 R16 2.09301 0.00025 -0.00062 0.00061 -0.00001 2.09300 A1 1.85440 0.00005 -0.00016 0.00186 0.00167 1.85606 A2 1.92586 -0.00011 0.00067 -0.00116 -0.00042 1.92544 A3 1.92079 0.00002 0.00056 0.00032 0.00098 1.92177 A4 1.91146 0.00010 -0.00029 0.00120 0.00098 1.91244 A5 1.91186 -0.00005 -0.00023 -0.00064 -0.00084 1.91102 A6 1.93762 0.00000 -0.00053 -0.00144 -0.00220 1.93542 A7 1.92613 -0.00002 0.00054 -0.00211 -0.00153 1.92461 A8 1.91122 0.00010 -0.00080 0.00131 0.00055 1.91177 A9 1.93373 -0.00010 -0.00043 0.00267 0.00209 1.93582 A10 1.85824 -0.00008 0.00077 -0.00082 -0.00008 1.85816 A11 1.92107 0.00012 0.00030 -0.00067 -0.00028 1.92078 A12 1.91193 -0.00002 -0.00033 -0.00052 -0.00085 1.91108 A13 1.91519 0.00003 0.00031 -0.00100 -0.00064 1.91455 A14 1.91752 0.00004 -0.00063 -0.00139 -0.00199 1.91552 A15 1.96055 -0.00009 0.00027 0.00483 0.00491 1.96546 A16 1.84661 0.00007 -0.00163 0.00056 -0.00110 1.84552 A17 1.92321 0.00003 0.00174 -0.00208 -0.00029 1.92291 A18 1.89725 -0.00006 -0.00015 -0.00120 -0.00129 1.89596 A19 2.01168 -0.00046 0.00127 -0.00397 -0.00261 2.00907 A20 2.15054 0.00017 0.00009 0.00302 0.00292 2.15346 A21 2.12084 0.00029 -0.00137 0.00097 -0.00030 2.12054 A22 2.12044 0.00021 -0.00028 0.00184 0.00168 2.12211 A23 2.15697 -0.00008 -0.00003 -0.00232 -0.00260 2.15437 A24 2.00567 -0.00013 0.00030 0.00048 0.00090 2.00657 A25 1.96819 0.00006 -0.00084 -0.00428 -0.00543 1.96276 A26 1.91522 0.00006 0.00001 0.00032 0.00037 1.91558 A27 1.91181 0.00006 -0.00033 0.00282 0.00261 1.91442 A28 1.89579 -0.00004 -0.00013 -0.00067 -0.00071 1.89508 A29 1.91898 -0.00009 0.00042 0.00201 0.00252 1.92150 A30 1.85007 -0.00005 0.00100 0.00004 0.00100 1.85107 D1 -0.98396 0.00003 0.00266 -0.00289 -0.00026 -0.98422 D2 1.05611 -0.00002 0.00343 -0.00434 -0.00092 1.05519 D3 -3.11624 -0.00004 0.00220 -0.00242 -0.00027 -3.11652 D4 1.05143 0.00008 0.00268 -0.00058 0.00210 1.05353 D5 3.09150 0.00003 0.00346 -0.00204 0.00145 3.09295 D6 -1.08085 0.00001 0.00222 -0.00011 0.00209 -1.07876 D7 -3.11834 0.00008 0.00185 -0.00151 0.00028 -3.11806 D8 -1.07827 0.00003 0.00262 -0.00297 -0.00038 -1.07865 D9 1.03256 0.00001 0.00139 -0.00104 0.00027 1.03283 D10 -2.88001 0.00001 -0.00579 -0.02557 -0.03134 -2.91135 D11 -0.76417 0.00003 -0.00653 -0.02908 -0.03563 -0.79979 D12 1.26006 0.00004 -0.00550 -0.02724 -0.03271 1.22735 D13 1.37050 -0.00003 -0.00579 -0.02764 -0.03344 1.33706 D14 -2.79685 -0.00001 -0.00652 -0.03115 -0.03772 -2.83457 D15 -0.77262 0.00000 -0.00550 -0.02931 -0.03481 -0.80743 D16 -0.74268 -0.00012 -0.00492 -0.02779 -0.03269 -0.77537 D17 1.37316 -0.00009 -0.00565 -0.03130 -0.03697 1.33619 D18 -2.88580 -0.00008 -0.00463 -0.02946 -0.03406 -2.91986 D19 -2.94161 0.00008 -0.00155 0.02862 0.02709 -2.91452 D20 1.31827 -0.00004 0.00061 0.02932 0.02992 1.34819 D21 -0.79590 0.00007 0.00107 0.02858 0.02966 -0.76624 D22 1.20634 0.00009 -0.00215 0.02994 0.02781 1.23415 D23 -0.81696 -0.00003 0.00001 0.03064 0.03064 -0.78633 D24 -2.93114 0.00008 0.00047 0.02990 0.03038 -2.90076 D25 -0.83119 0.00013 -0.00306 0.03163 0.02856 -0.80263 D26 -2.85450 0.00001 -0.00090 0.03233 0.03139 -2.82311 D27 1.31451 0.00012 -0.00044 0.03159 0.03114 1.34565 D28 -2.85535 0.00001 -0.00017 -0.02652 -0.02674 -2.88209 D29 0.30266 -0.00002 0.00039 -0.02784 -0.02748 0.27518 D30 -0.71416 0.00000 0.00164 -0.02593 -0.02433 -0.73849 D31 2.44384 -0.00003 0.00220 -0.02725 -0.02507 2.41878 D32 1.30207 0.00006 0.00056 -0.02709 -0.02653 1.27554 D33 -1.82311 0.00003 0.00112 -0.02840 -0.02727 -1.85038 D34 3.13542 0.00001 -0.00292 -0.00243 -0.00539 3.13004 D35 -0.02245 -0.00002 -0.00433 -0.00251 -0.00688 -0.02934 D36 0.01124 -0.00001 -0.00233 -0.00378 -0.00615 0.00509 D37 3.13655 -0.00004 -0.00375 -0.00386 -0.00765 3.12890 D38 0.24738 0.00007 0.00653 0.03089 0.03738 0.28476 D39 -1.87947 -0.00001 0.00717 0.03378 0.04096 -1.83851 D40 2.38648 0.00012 0.00582 0.03301 0.03878 2.42526 D41 -2.90953 0.00005 0.00520 0.03083 0.03598 -2.87354 D42 1.24681 -0.00003 0.00584 0.03371 0.03956 1.28637 D43 -0.77042 0.00010 0.00449 0.03294 0.03738 -0.73304 Item Value Threshold Converged? Maximum Force 0.000774 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.079174 0.001800 NO RMS Displacement 0.021018 0.001200 NO Predicted change in Energy=-2.112452D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332915 -0.682782 -0.208637 2 1 0 -2.283343 -1.110429 0.155406 3 1 0 -1.334824 -0.810481 -1.308789 4 6 0 -1.254075 0.811069 0.135576 5 1 0 -2.124853 1.346250 -0.281783 6 1 0 -1.302865 0.941034 1.234354 7 6 0 0.049283 1.428946 -0.396871 8 1 0 0.199890 2.429880 0.054673 9 1 0 -0.036686 1.601732 -1.491028 10 6 0 1.245810 0.560663 -0.141317 11 1 0 2.208564 1.052807 -0.265348 12 6 0 1.159437 -0.730430 0.196850 13 1 0 2.047873 -1.336390 0.365310 14 6 0 -0.143525 -1.447964 0.394644 15 1 0 -0.304939 -1.594616 1.483359 16 1 0 -0.090045 -2.462462 -0.046542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103957 0.000000 3 H 1.107540 1.770176 0.000000 4 C 1.535022 2.179894 2.173047 0.000000 5 H 2.179333 2.500305 2.516024 1.104020 0.000000 6 H 2.172534 2.516737 3.088107 1.107513 1.771592 7 C 2.530869 3.492073 2.786104 1.537535 2.178750 8 H 3.479582 4.325549 3.835924 2.177408 2.586868 9 H 2.922968 3.887676 2.745386 2.180143 2.426517 10 C 2.863653 3.916058 3.146855 2.527608 3.463849 11 H 3.944307 5.003383 4.137174 3.494145 4.343372 12 C 2.525570 3.463935 2.914566 2.864440 3.915131 13 H 3.490895 4.342183 3.810752 3.945532 5.002693 14 C 1.537563 2.179447 2.174227 2.530547 3.491539 15 H 2.179685 2.431457 3.077600 2.916282 3.882848 16 H 2.176754 2.584440 2.423176 3.479101 4.324589 6 7 8 9 10 6 H 0.000000 7 C 2.174226 0.000000 8 H 2.422103 1.108352 0.000000 9 H 3.076920 1.111047 1.769459 0.000000 10 C 2.921112 1.500300 2.150891 2.133153 0.000000 11 H 3.819912 2.195740 2.456321 2.616249 1.088340 12 C 3.151688 2.499570 3.305829 3.117470 1.337437 13 H 4.143591 3.496049 4.206700 4.052646 2.121033 14 C 2.785048 2.990030 3.907836 3.587174 2.500417 15 H 2.736308 3.578081 4.300298 4.374423 3.112815 16 H 3.833459 3.909628 4.901970 4.313590 3.306474 11 12 13 14 15 11 H 0.000000 12 C 2.119959 0.000000 13 H 2.476249 1.088524 0.000000 14 C 3.495963 1.500562 2.194432 0.000000 15 H 4.047779 2.132210 2.617716 1.110343 0.000000 16 H 4.205781 2.149506 2.451195 1.107570 1.771986 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 0.700738 -1.194139 -0.312526 2 1 0 1.248419 -2.108206 -0.023995 3 1 0 0.616804 -1.216529 -1.416654 4 6 0 -0.702372 -1.194542 0.310027 5 1 0 -1.251584 -2.105619 0.014788 6 1 0 -0.617746 -1.222914 1.413938 7 6 0 -1.490536 0.056260 -0.112237 8 1 0 -2.394789 0.159192 0.520357 9 1 0 -1.862475 -0.067533 -1.151834 10 6 0 -0.666111 1.307886 -0.044008 11 1 0 -1.232123 2.236568 -0.084814 12 6 0 0.668554 1.306211 0.042043 13 1 0 1.238684 2.232739 0.079221 14 6 0 1.490707 0.053150 0.116797 15 1 0 1.851486 -0.071606 1.159455 16 1 0 2.397447 0.154946 -0.511034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7101904 4.5403194 2.5437385 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 146.4321922673 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\prod_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.001558 0.000204 0.008289 Ang= -0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.617956782168E-02 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9997 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 0.000459557 0.000204542 -0.000424748 2 1 -0.000271868 -0.000072386 0.000140418 3 1 -0.000024143 0.000024655 0.000205121 4 6 0.000587934 -0.000405253 0.000350063 5 1 -0.000276455 0.000136580 0.000002161 6 1 -0.000084825 0.000061547 -0.000240271 7 6 -0.000319971 0.000485431 -0.000388510 8 1 0.000088592 -0.000334747 0.000108681 9 1 0.000099306 -0.000171390 0.000145663 10 6 -0.000089785 -0.000747914 0.000321661 11 1 -0.000077766 0.000277772 -0.000161158 12 6 0.000208049 0.000458667 -0.000085567 13 1 -0.000043909 -0.000051536 0.000065639 14 6 -0.000303338 0.000398089 -0.000152006 15 1 0.000031259 -0.000164307 0.000073702 16 1 0.000017362 -0.000099751 0.000039150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747914 RMS 0.000266993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441262 RMS 0.000112914 Search for a local minimum. Step number 17 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 14 15 16 17 DE= -1.55D-05 DEPred=-2.11D-05 R= 7.33D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 5.0454D+00 5.3560D-01 Trust test= 7.33D-01 RLast= 1.79D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00119 0.00274 0.01110 0.01304 0.02173 Eigenvalues --- 0.02992 0.03268 0.04163 0.04255 0.04799 Eigenvalues --- 0.05155 0.05330 0.05764 0.07482 0.08020 Eigenvalues --- 0.08131 0.09388 0.09625 0.10616 0.11147 Eigenvalues --- 0.12331 0.14939 0.15666 0.18053 0.18953 Eigenvalues --- 0.21776 0.27271 0.28085 0.28263 0.30324 Eigenvalues --- 0.31555 0.32408 0.32668 0.32979 0.33014 Eigenvalues --- 0.33501 0.34237 0.35305 0.35528 0.37429 Eigenvalues --- 0.42001 0.61379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-2.65326510D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92936 0.15131 -0.18645 0.10578 Iteration 1 RMS(Cart)= 0.00424861 RMS(Int)= 0.00004174 Iteration 2 RMS(Cart)= 0.00001217 RMS(Int)= 0.00004054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08618 0.00031 0.00146 0.00005 0.00150 2.08768 R2 2.09295 -0.00021 -0.00030 -0.00053 -0.00083 2.09212 R3 2.90077 -0.00024 -0.00049 -0.00046 -0.00097 2.89980 R4 2.90557 -0.00016 -0.00038 -0.00039 -0.00073 2.90484 R5 2.08630 0.00028 0.00094 0.00033 0.00127 2.08756 R6 2.09290 -0.00023 -0.00025 -0.00060 -0.00085 2.09205 R7 2.90552 -0.00021 -0.00056 -0.00020 -0.00078 2.90474 R8 2.09448 -0.00025 -0.00019 -0.00057 -0.00076 2.09372 R9 2.09957 -0.00018 -0.00005 -0.00049 -0.00054 2.09903 R10 2.83516 -0.00005 0.00030 0.00035 0.00061 2.83577 R11 2.05666 0.00008 0.00021 0.00010 0.00031 2.05697 R12 2.52739 -0.00044 -0.00041 -0.00030 -0.00071 2.52668 R13 2.05701 0.00000 0.00017 -0.00006 0.00012 2.05713 R14 2.83565 0.00007 0.00128 -0.00072 0.00060 2.83625 R15 2.09824 0.00009 0.00010 0.00029 0.00039 2.09864 R16 2.09300 0.00008 0.00090 -0.00035 0.00055 2.09355 A1 1.85606 0.00000 0.00037 -0.00006 0.00033 1.85639 A2 1.92544 -0.00003 -0.00080 -0.00004 -0.00088 1.92456 A3 1.92177 0.00000 -0.00065 0.00008 -0.00063 1.92114 A4 1.91244 0.00002 0.00049 -0.00004 0.00042 1.91286 A5 1.91102 0.00005 0.00030 0.00036 0.00065 1.91167 A6 1.93542 -0.00003 0.00029 -0.00028 0.00013 1.93555 A7 1.92461 -0.00001 -0.00045 0.00043 -0.00004 1.92457 A8 1.91177 0.00006 0.00134 -0.00028 0.00105 1.91283 A9 1.93582 -0.00005 -0.00042 -0.00017 -0.00054 1.93528 A10 1.85816 -0.00007 -0.00073 -0.00079 -0.00152 1.85664 A11 1.92078 0.00004 -0.00029 0.00080 0.00048 1.92127 A12 1.91108 0.00003 0.00055 -0.00002 0.00054 1.91162 A13 1.91455 0.00002 -0.00021 0.00042 0.00021 1.91476 A14 1.91552 0.00006 0.00099 -0.00020 0.00079 1.91631 A15 1.96546 0.00000 -0.00122 -0.00044 -0.00160 1.96386 A16 1.84552 0.00010 0.00209 0.00100 0.00309 1.84861 A17 1.92291 -0.00012 -0.00191 0.00017 -0.00173 1.92118 A18 1.89596 -0.00005 0.00042 -0.00087 -0.00047 1.89549 A19 2.00907 -0.00036 -0.00154 -0.00108 -0.00266 2.00641 A20 2.15346 0.00009 -0.00041 0.00042 0.00010 2.15356 A21 2.12054 0.00028 0.00194 0.00066 0.00256 2.12311 A22 2.12211 0.00014 0.00045 0.00044 0.00082 2.12293 A23 2.15437 -0.00012 0.00003 -0.00052 -0.00034 2.15404 A24 2.00657 -0.00002 -0.00047 0.00007 -0.00047 2.00610 A25 1.96276 0.00004 0.00098 0.00010 0.00128 1.96404 A26 1.91558 0.00004 -0.00016 0.00102 0.00083 1.91641 A27 1.91442 0.00002 0.00058 -0.00053 -0.00002 1.91440 A28 1.89508 -0.00002 0.00028 0.00012 0.00035 1.89543 A29 1.92150 -0.00003 -0.00065 -0.00009 -0.00079 1.92071 A30 1.85107 -0.00007 -0.00120 -0.00065 -0.00183 1.84924 D1 -0.98422 0.00003 -0.00138 0.00193 0.00056 -0.98366 D2 1.05519 -0.00003 -0.00175 0.00105 -0.00068 1.05451 D3 -3.11652 0.00002 -0.00041 0.00073 0.00034 -3.11618 D4 1.05353 0.00002 -0.00111 0.00181 0.00069 1.05423 D5 3.09295 -0.00004 -0.00147 0.00093 -0.00055 3.09240 D6 -1.07876 0.00001 -0.00014 0.00061 0.00047 -1.07829 D7 -3.11806 0.00007 -0.00020 0.00205 0.00186 -3.11620 D8 -1.07865 0.00001 -0.00057 0.00117 0.00062 -1.07803 D9 1.03283 0.00006 0.00077 0.00085 0.00164 1.03447 D10 -2.91135 0.00002 0.00831 -0.00122 0.00707 -2.90427 D11 -0.79979 0.00006 0.00923 -0.00029 0.00895 -0.79084 D12 1.22735 0.00002 0.00802 -0.00079 0.00721 1.23456 D13 1.33706 -0.00001 0.00805 -0.00140 0.00665 1.34372 D14 -2.83457 0.00003 0.00897 -0.00047 0.00853 -2.82604 D15 -0.80743 -0.00001 0.00777 -0.00098 0.00679 -0.80064 D16 -0.77537 -0.00004 0.00704 -0.00140 0.00562 -0.76975 D17 1.33619 0.00000 0.00796 -0.00048 0.00750 1.34369 D18 -2.91986 -0.00005 0.00675 -0.00098 0.00576 -2.91410 D19 -2.91452 0.00007 -0.00279 -0.00032 -0.00311 -2.91763 D20 1.34819 -0.00010 -0.00577 -0.00165 -0.00742 1.34078 D21 -0.76624 -0.00008 -0.00619 -0.00011 -0.00630 -0.77254 D22 1.23415 0.00009 -0.00173 -0.00131 -0.00304 1.23111 D23 -0.78633 -0.00008 -0.00471 -0.00263 -0.00734 -0.79367 D24 -2.90076 -0.00006 -0.00513 -0.00109 -0.00623 -2.90698 D25 -0.80263 0.00014 -0.00099 -0.00080 -0.00179 -0.80442 D26 -2.82311 -0.00003 -0.00398 -0.00213 -0.00609 -2.82920 D27 1.34565 -0.00001 -0.00440 -0.00059 -0.00498 1.34067 D28 -2.88209 0.00001 0.00396 0.00001 0.00401 -2.87808 D29 0.27518 0.00004 0.00388 0.00009 0.00399 0.27917 D30 -0.73849 -0.00005 0.00152 0.00036 0.00189 -0.73660 D31 2.41878 -0.00003 0.00144 0.00045 0.00188 2.42065 D32 1.27554 -0.00002 0.00321 0.00116 0.00438 1.27992 D33 -1.85038 0.00000 0.00312 0.00124 0.00436 -1.84602 D34 3.13004 0.00001 0.00262 0.00025 0.00290 3.13293 D35 -0.02934 0.00002 0.00437 -0.00072 0.00367 -0.02567 D36 0.00509 0.00004 0.00254 0.00036 0.00292 0.00801 D37 3.12890 0.00005 0.00429 -0.00062 0.00370 3.13260 D38 0.28476 -0.00002 -0.00984 0.00131 -0.00850 0.27626 D39 -1.83851 -0.00009 -0.01049 -0.00012 -0.01062 -1.84913 D40 2.42526 0.00002 -0.00887 0.00064 -0.00820 2.41707 D41 -2.87354 -0.00001 -0.00819 0.00040 -0.00776 -2.88130 D42 1.28637 -0.00008 -0.00884 -0.00103 -0.00988 1.27650 D43 -0.73304 0.00003 -0.00722 -0.00027 -0.00746 -0.74049 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.017308 0.001800 NO RMS Displacement 0.004249 0.001200 NO Predicted change in Energy=-4.197378D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333199 -0.681674 -0.208373 2 1 0 -2.283666 -1.108627 0.158782 3 1 0 -1.338331 -0.808909 -1.308127 4 6 0 -1.252693 0.811367 0.136676 5 1 0 -2.125310 1.347461 -0.277432 6 1 0 -1.298757 0.941626 1.235084 7 6 0 0.048994 1.428296 -0.399749 8 1 0 0.200479 2.429861 0.049106 9 1 0 -0.036934 1.594955 -1.494567 10 6 0 1.245786 0.561061 -0.139999 11 1 0 2.207277 1.056140 -0.263578 12 6 0 1.159675 -0.729116 0.200244 13 1 0 2.047698 -1.334161 0.374468 14 6 0 -0.143713 -1.448152 0.392079 15 1 0 -0.306213 -1.602796 1.479738 16 1 0 -0.088306 -2.460503 -0.054496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104753 0.000000 3 H 1.107102 1.770680 0.000000 4 C 1.534507 2.179397 2.172575 0.000000 5 H 2.179357 2.499545 2.516267 1.104691 0.000000 6 H 2.172523 2.516348 3.087695 1.107064 1.770761 7 C 2.529635 3.491308 2.784763 1.537122 2.179242 8 H 3.478522 4.324801 3.834013 2.176902 2.586023 9 H 2.918500 3.884678 2.739883 2.180146 2.429812 10 C 2.863604 3.915886 3.149445 2.526183 3.464333 11 H 3.944365 5.003316 4.140148 3.491634 4.342392 12 C 2.526586 3.464440 2.919176 2.862979 3.915543 13 H 3.492263 4.342591 3.817356 3.943655 5.003006 14 C 1.537175 2.179243 2.174039 2.529919 3.491478 15 H 2.180111 2.428878 3.076965 2.920244 3.885971 16 H 2.176618 2.587018 2.421139 3.478142 4.324312 6 7 8 9 10 6 H 0.000000 7 C 2.173927 0.000000 8 H 2.422623 1.107949 0.000000 9 H 3.077342 1.110759 1.770977 0.000000 10 C 2.917256 1.500626 2.149614 2.132877 0.000000 11 H 3.814627 2.194363 2.451962 2.615749 1.088503 12 C 3.147406 2.499605 3.304850 3.115376 1.337062 13 H 4.137466 3.496483 4.205466 4.052001 2.121228 14 C 2.784928 2.989662 3.908335 3.582086 2.500151 15 H 2.742094 3.584154 4.308802 4.375456 3.116814 16 H 3.834408 3.906508 4.899978 4.303857 3.304082 11 12 13 14 15 11 H 0.000000 12 C 2.121258 0.000000 13 H 2.479134 1.088585 0.000000 14 C 3.496930 1.500879 2.194445 0.000000 15 H 4.052989 2.132898 2.614323 1.110550 0.000000 16 H 4.204782 2.149430 2.452584 1.107860 1.771163 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 0.702897 -1.193042 -0.311354 2 1 0 1.252908 -2.105461 -0.019020 3 1 0 0.618507 -1.219833 -1.414909 4 6 0 -0.699169 -1.194744 0.312281 5 1 0 -1.246307 -2.109274 0.021392 6 1 0 -0.614663 -1.219257 1.415842 7 6 0 -1.490366 0.051966 -0.114876 8 1 0 -2.395868 0.153909 0.515383 9 1 0 -1.856440 -0.073273 -1.156073 10 6 0 -0.669354 1.306058 -0.043671 11 1 0 -1.240447 2.231833 -0.084075 12 6 0 0.664818 1.308116 0.044172 13 1 0 1.232829 2.235809 0.086210 14 6 0 1.490547 0.056722 0.113618 15 1 0 1.859666 -0.066839 1.153718 16 1 0 2.393575 0.161932 -0.519490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7109840 4.5415525 2.5446105 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 146.4409210350 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\prod_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000295 -0.000107 -0.001246 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.618478772100E-02 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9997 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 0.000020914 -0.000058692 -0.000065878 2 1 -0.000011813 0.000001960 -0.000033836 3 1 -0.000023967 -0.000011163 0.000022701 4 6 0.000051814 0.000019370 0.000066470 5 1 -0.000032833 0.000015731 0.000030739 6 1 -0.000035588 0.000026233 -0.000003496 7 6 -0.000076460 0.000145196 -0.000205700 8 1 0.000014446 -0.000065155 0.000011681 9 1 0.000036399 -0.000008624 0.000093328 10 6 0.000027010 -0.000168222 0.000101823 11 1 -0.000020309 0.000023622 -0.000022172 12 6 0.000026362 0.000053651 -0.000044465 13 1 -0.000057002 -0.000012223 0.000004146 14 6 0.000025201 0.000058932 0.000055899 15 1 0.000029669 -0.000019116 -0.000022136 16 1 0.000026157 -0.000001500 0.000010896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205700 RMS 0.000058804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096098 RMS 0.000027251 Search for a local minimum. Step number 18 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 14 15 16 17 18 DE= -5.22D-06 DEPred=-4.20D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-02 DXNew= 5.0454D+00 1.1171D-01 Trust test= 1.24D+00 RLast= 3.72D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00120 0.00307 0.01086 0.01305 0.02157 Eigenvalues --- 0.03009 0.03299 0.04129 0.04196 0.04523 Eigenvalues --- 0.04976 0.05350 0.05668 0.07513 0.08019 Eigenvalues --- 0.08137 0.09388 0.09510 0.10631 0.11000 Eigenvalues --- 0.12320 0.14130 0.15689 0.18068 0.18945 Eigenvalues --- 0.21718 0.27230 0.28183 0.28258 0.30767 Eigenvalues --- 0.31487 0.32388 0.32648 0.32998 0.33036 Eigenvalues --- 0.33381 0.34404 0.35301 0.35523 0.38542 Eigenvalues --- 0.42840 0.60222 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.39082619D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12296 -0.06597 -0.06420 0.00721 0.00001 Iteration 1 RMS(Cart)= 0.00085947 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08768 0.00000 0.00027 -0.00015 0.00012 2.08780 R2 2.09212 -0.00002 -0.00011 -0.00002 -0.00012 2.09199 R3 2.89980 0.00008 -0.00008 0.00032 0.00024 2.90004 R4 2.90484 0.00004 -0.00013 0.00010 -0.00003 2.90481 R5 2.08756 0.00002 0.00019 -0.00003 0.00016 2.08773 R6 2.09205 0.00000 -0.00011 0.00005 -0.00006 2.09199 R7 2.90474 0.00003 -0.00001 0.00007 0.00007 2.90481 R8 2.09372 -0.00005 -0.00004 0.00000 -0.00004 2.09368 R9 2.09903 -0.00010 0.00000 -0.00032 -0.00032 2.09871 R10 2.83577 0.00007 0.00011 0.00022 0.00033 2.83610 R11 2.05697 0.00000 0.00009 -0.00002 0.00007 2.05704 R12 2.52668 -0.00009 -0.00011 -0.00007 -0.00019 2.52649 R13 2.05713 -0.00004 -0.00001 -0.00013 -0.00014 2.05699 R14 2.83625 -0.00007 0.00006 0.00000 0.00007 2.83632 R15 2.09864 -0.00002 0.00005 -0.00012 -0.00008 2.09856 R16 2.09355 0.00000 0.00006 -0.00003 0.00004 2.09359 A1 1.85639 -0.00002 0.00012 -0.00035 -0.00023 1.85616 A2 1.92456 0.00000 -0.00014 0.00008 -0.00005 1.92451 A3 1.92114 0.00001 -0.00003 0.00019 0.00017 1.92131 A4 1.91286 0.00001 0.00010 0.00013 0.00023 1.91309 A5 1.91167 0.00001 0.00004 0.00009 0.00012 1.91179 A6 1.93555 -0.00002 -0.00007 -0.00015 -0.00023 1.93532 A7 1.92457 0.00001 -0.00010 0.00007 -0.00003 1.92455 A8 1.91283 0.00002 0.00014 0.00018 0.00033 1.91315 A9 1.93528 -0.00003 0.00010 -0.00016 -0.00007 1.93521 A10 1.85664 -0.00003 -0.00021 -0.00034 -0.00055 1.85609 A11 1.92127 0.00002 0.00004 0.00008 0.00012 1.92138 A12 1.91162 0.00002 0.00002 0.00017 0.00018 1.91181 A13 1.91476 0.00001 -0.00002 -0.00017 -0.00018 1.91457 A14 1.91631 0.00004 -0.00002 0.00045 0.00043 1.91674 A15 1.96386 -0.00003 0.00011 -0.00018 -0.00007 1.96379 A16 1.84861 0.00000 0.00033 -0.00008 0.00025 1.84885 A17 1.92118 -0.00001 -0.00026 -0.00019 -0.00045 1.92073 A18 1.89549 0.00000 -0.00014 0.00019 0.00005 1.89554 A19 2.00641 -0.00005 -0.00048 -0.00011 -0.00058 2.00583 A20 2.15356 0.00004 0.00018 0.00009 0.00027 2.15383 A21 2.12311 0.00002 0.00030 0.00001 0.00031 2.12342 A22 2.12293 0.00004 0.00019 0.00025 0.00044 2.12337 A23 2.15404 0.00001 -0.00018 -0.00001 -0.00019 2.15384 A24 2.00610 -0.00005 -0.00001 -0.00024 -0.00024 2.00586 A25 1.96404 0.00002 -0.00012 -0.00010 -0.00023 1.96381 A26 1.91641 0.00002 0.00013 0.00022 0.00035 1.91676 A27 1.91440 0.00001 0.00013 0.00012 0.00025 1.91465 A28 1.89543 -0.00001 0.00000 0.00004 0.00005 1.89548 A29 1.92071 -0.00003 0.00004 -0.00020 -0.00016 1.92056 A30 1.84924 -0.00001 -0.00018 -0.00007 -0.00026 1.84899 D1 -0.98366 0.00002 -0.00008 0.00074 0.00066 -0.98301 D2 1.05451 0.00000 -0.00031 0.00048 0.00017 1.05467 D3 -3.11618 0.00001 -0.00013 0.00070 0.00057 -3.11561 D4 1.05423 0.00000 0.00004 0.00044 0.00048 1.05471 D5 3.09240 -0.00001 -0.00019 0.00018 -0.00001 3.09239 D6 -1.07829 0.00000 -0.00001 0.00041 0.00040 -1.07789 D7 -3.11620 0.00001 0.00010 0.00054 0.00064 -3.11556 D8 -1.07803 0.00000 -0.00013 0.00028 0.00015 -1.07788 D9 1.03447 0.00001 0.00005 0.00050 0.00055 1.03503 D10 -2.90427 -0.00001 -0.00080 -0.00058 -0.00138 -2.90565 D11 -0.79084 0.00000 -0.00079 -0.00044 -0.00123 -0.79207 D12 1.23456 0.00000 -0.00086 -0.00033 -0.00120 1.23336 D13 1.34372 0.00000 -0.00095 -0.00032 -0.00127 1.34244 D14 -2.82604 0.00001 -0.00094 -0.00018 -0.00112 -2.82716 D15 -0.80064 0.00001 -0.00101 -0.00008 -0.00109 -0.80173 D16 -0.76975 -0.00002 -0.00105 -0.00045 -0.00149 -0.77124 D17 1.34369 -0.00001 -0.00104 -0.00031 -0.00134 1.34235 D18 -2.91410 0.00000 -0.00111 -0.00020 -0.00131 -2.91541 D19 -2.91763 0.00002 0.00134 0.00015 0.00150 -2.91614 D20 1.34078 -0.00001 0.00096 0.00009 0.00106 1.34183 D21 -0.77254 -0.00001 0.00107 -0.00034 0.00073 -0.77181 D22 1.23111 0.00002 0.00138 0.00012 0.00149 1.23261 D23 -0.79367 -0.00001 0.00100 0.00006 0.00105 -0.79261 D24 -2.90698 -0.00001 0.00111 -0.00038 0.00073 -2.90625 D25 -0.80442 0.00003 0.00160 0.00038 0.00198 -0.80244 D26 -2.82920 0.00000 0.00122 0.00032 0.00154 -2.82766 D27 1.34067 0.00000 0.00133 -0.00011 0.00122 1.34189 D28 -2.87808 0.00001 -0.00114 -0.00007 -0.00121 -2.87929 D29 0.27917 0.00002 -0.00123 0.00027 -0.00096 0.27821 D30 -0.73660 -0.00001 -0.00128 -0.00055 -0.00183 -0.73843 D31 2.42065 0.00000 -0.00136 -0.00021 -0.00157 2.41908 D32 1.27992 -0.00002 -0.00110 -0.00065 -0.00175 1.27817 D33 -1.84602 -0.00001 -0.00118 -0.00031 -0.00149 -1.84751 D34 3.13293 0.00000 0.00016 -0.00025 -0.00009 3.13284 D35 -0.02567 -0.00001 0.00019 -0.00025 -0.00007 -0.02573 D36 0.00801 0.00001 0.00008 0.00011 0.00019 0.00820 D37 3.13260 0.00000 0.00011 0.00011 0.00022 3.13281 D38 0.27626 0.00001 0.00097 0.00035 0.00132 0.27758 D39 -1.84913 -0.00002 0.00089 0.00011 0.00100 -1.84813 D40 2.41707 0.00002 0.00109 0.00028 0.00137 2.41844 D41 -2.88130 0.00001 0.00100 0.00035 0.00136 -2.87995 D42 1.27650 -0.00002 0.00092 0.00011 0.00103 1.27753 D43 -0.74049 0.00001 0.00111 0.00029 0.00140 -0.73909 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003315 0.001800 NO RMS Displacement 0.000860 0.001200 YES Predicted change in Energy=-2.352625D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332954 -0.681836 -0.208738 2 1 0 -2.283743 -1.108872 0.157679 3 1 0 -1.337427 -0.809178 -1.308416 4 6 0 -1.252813 0.811293 0.136576 5 1 0 -2.125571 1.347275 -0.277607 6 1 0 -1.299530 0.941763 1.234901 7 6 0 0.048923 1.428485 -0.399530 8 1 0 0.200791 2.429329 0.050745 9 1 0 -0.036754 1.596424 -1.494001 10 6 0 1.245717 0.560749 -0.140454 11 1 0 2.207040 1.055983 -0.265043 12 6 0 1.159740 -0.729311 0.199876 13 1 0 2.047499 -1.334781 0.373522 14 6 0 -0.143750 -1.447985 0.392651 15 1 0 -0.306076 -1.601634 1.480436 16 1 0 -0.088305 -2.460875 -0.052742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104818 0.000000 3 H 1.107036 1.770527 0.000000 4 C 1.534633 2.179517 2.172806 0.000000 5 H 2.179514 2.499431 2.516750 1.104777 0.000000 6 H 2.172852 2.516781 3.087992 1.107033 1.770442 7 C 2.529711 3.491417 2.784811 1.537157 2.179423 8 H 3.478370 4.324721 3.834235 2.176781 2.586623 9 H 2.919333 3.885310 2.741005 2.180370 2.429989 10 C 2.863254 3.915815 3.148565 2.526296 3.464537 11 H 3.943949 5.003241 4.138924 3.491669 4.342410 12 C 2.526408 3.464595 2.918418 2.863194 3.915797 13 H 3.491822 4.342496 3.816136 3.943835 5.003190 14 C 1.537159 2.179399 2.174068 2.529809 3.491467 15 H 2.180324 2.429746 3.077234 2.919673 3.885531 16 H 2.176801 2.586916 2.421803 3.478362 4.324700 6 7 8 9 10 6 H 0.000000 7 C 2.174073 0.000000 8 H 2.421992 1.107926 0.000000 9 H 3.077351 1.110590 1.770988 0.000000 10 C 2.918057 1.500800 2.149423 2.132943 0.000000 11 H 3.815614 2.194154 2.451700 2.614771 1.088541 12 C 3.148297 2.499857 3.304365 3.116065 1.336963 13 H 4.138506 3.496792 4.205120 4.052618 2.121334 14 C 2.784979 2.989775 3.907579 3.583201 2.499966 15 H 2.741553 3.583562 4.306925 4.375773 3.116287 16 H 3.834454 3.907200 4.899835 4.305991 3.304166 11 12 13 14 15 11 H 0.000000 12 C 2.121381 0.000000 13 H 2.479711 1.088514 0.000000 14 C 3.496946 1.500913 2.194254 0.000000 15 H 4.052823 2.132932 2.614533 1.110510 0.000000 16 H 4.204993 2.149359 2.451824 1.107878 1.770975 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 0.701199 -1.193769 -0.311898 2 1 0 1.249861 -2.107364 -0.020462 3 1 0 0.616804 -1.219600 -1.415410 4 6 0 -0.700856 -1.193899 0.312074 5 1 0 -1.249227 -2.107727 0.020971 6 1 0 -0.616524 -1.219372 1.415596 7 6 0 -1.490464 0.054064 -0.114496 8 1 0 -2.394840 0.157683 0.517064 9 1 0 -1.857963 -0.070301 -1.155116 10 6 0 -0.667270 1.306968 -0.043887 11 1 0 -1.237357 2.233372 -0.085084 12 6 0 0.666800 1.307208 0.044011 13 1 0 1.236478 2.233818 0.085525 14 6 0 1.490549 0.054512 0.114223 15 1 0 1.858568 -0.069628 1.154601 16 1 0 2.394454 0.158613 -0.517848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110078 4.5412472 2.5446207 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 146.4398040054 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\prod_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000062 -0.000006 0.000721 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.618505169746E-02 A.U. after 8 cycles NFock= 7 Conv=0.80D-08 -V/T= 0.9997 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 -0.000017876 -0.000011444 0.000037129 2 1 0.000024095 0.000011712 -0.000027983 3 1 -0.000007768 0.000005679 0.000001412 4 6 0.000001706 -0.000002159 -0.000030659 5 1 0.000008938 -0.000006619 0.000016235 6 1 -0.000004550 -0.000009525 0.000000796 7 6 -0.000025714 0.000043757 -0.000050255 8 1 0.000007823 -0.000031626 -0.000002878 9 1 0.000010479 -0.000011180 0.000043431 10 6 0.000012939 0.000006329 0.000014974 11 1 -0.000013340 -0.000011498 -0.000003301 12 6 -0.000037320 -0.000021977 -0.000009118 13 1 -0.000009842 -0.000000264 0.000004825 14 6 0.000041483 0.000028723 0.000018264 15 1 0.000007197 0.000000949 -0.000010665 16 1 0.000001750 0.000009144 -0.000002207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050255 RMS 0.000019965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056787 RMS 0.000010631 Search for a local minimum. Step number 19 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 14 15 16 17 18 19 DE= -2.64D-07 DEPred=-2.35D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 7.61D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00116 0.00310 0.01043 0.01303 0.02127 Eigenvalues --- 0.03004 0.03297 0.04044 0.04333 0.04483 Eigenvalues --- 0.04905 0.05344 0.05656 0.07486 0.08024 Eigenvalues --- 0.08197 0.09393 0.09553 0.10635 0.10944 Eigenvalues --- 0.12294 0.14511 0.15694 0.18154 0.18991 Eigenvalues --- 0.21778 0.27089 0.28163 0.28745 0.30907 Eigenvalues --- 0.31299 0.32125 0.32799 0.32839 0.33061 Eigenvalues --- 0.33203 0.34778 0.35447 0.35547 0.37746 Eigenvalues --- 0.41671 0.59630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.91860596D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15881 -0.16544 0.00260 0.00040 0.00362 Iteration 1 RMS(Cart)= 0.00025352 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08780 -0.00003 0.00000 -0.00010 -0.00010 2.08770 R2 2.09199 0.00000 -0.00002 -0.00001 -0.00002 2.09197 R3 2.90004 -0.00002 0.00004 -0.00011 -0.00007 2.89997 R4 2.90481 0.00000 0.00001 -0.00004 -0.00003 2.90478 R5 2.08773 -0.00002 0.00002 -0.00006 -0.00004 2.08768 R6 2.09199 0.00000 -0.00001 0.00000 -0.00001 2.09198 R7 2.90481 0.00000 0.00002 -0.00002 0.00000 2.90480 R8 2.09368 -0.00003 -0.00001 -0.00010 -0.00012 2.09356 R9 2.09871 -0.00005 -0.00006 -0.00011 -0.00017 2.09854 R10 2.83610 0.00000 0.00005 -0.00001 0.00004 2.83614 R11 2.05704 -0.00002 0.00000 -0.00004 -0.00004 2.05700 R12 2.52649 -0.00001 -0.00002 0.00001 -0.00001 2.52648 R13 2.05699 -0.00001 -0.00002 0.00000 -0.00002 2.05697 R14 2.83632 -0.00006 -0.00001 -0.00012 -0.00013 2.83619 R15 2.09856 -0.00001 -0.00001 -0.00002 -0.00003 2.09853 R16 2.09359 -0.00001 0.00000 -0.00001 -0.00001 2.09358 A1 1.85616 -0.00001 -0.00005 -0.00007 -0.00012 1.85605 A2 1.92451 0.00000 0.00000 0.00009 0.00008 1.92459 A3 1.92131 0.00001 0.00002 0.00011 0.00013 1.92143 A4 1.91309 0.00000 0.00002 -0.00009 -0.00006 1.91303 A5 1.91179 0.00001 0.00002 0.00004 0.00006 1.91185 A6 1.93532 -0.00001 -0.00001 -0.00008 -0.00009 1.93523 A7 1.92455 0.00000 0.00000 0.00006 0.00005 1.92460 A8 1.91315 -0.00001 0.00003 -0.00013 -0.00010 1.91306 A9 1.93521 0.00000 0.00001 0.00000 0.00001 1.93522 A10 1.85609 0.00000 -0.00009 -0.00003 -0.00011 1.85598 A11 1.92138 0.00000 0.00001 0.00007 0.00008 1.92147 A12 1.91181 0.00001 0.00003 0.00003 0.00006 1.91186 A13 1.91457 0.00001 -0.00003 0.00006 0.00002 1.91460 A14 1.91674 0.00001 0.00007 -0.00001 0.00006 1.91681 A15 1.96379 -0.00001 -0.00001 -0.00003 -0.00003 1.96375 A16 1.84885 0.00000 0.00003 0.00010 0.00013 1.84898 A17 1.92073 -0.00001 -0.00007 -0.00007 -0.00014 1.92059 A18 1.89554 0.00000 0.00001 -0.00005 -0.00003 1.89551 A19 2.00583 0.00000 -0.00007 0.00001 -0.00006 2.00577 A20 2.15383 0.00000 0.00003 0.00000 0.00004 2.15387 A21 2.12342 0.00000 0.00003 -0.00001 0.00002 2.12344 A22 2.12337 0.00000 0.00005 0.00001 0.00006 2.12343 A23 2.15384 0.00001 -0.00001 -0.00002 -0.00003 2.15381 A24 2.00586 -0.00001 -0.00004 0.00001 -0.00003 2.00583 A25 1.96381 0.00001 -0.00001 -0.00005 -0.00006 1.96375 A26 1.91676 0.00000 0.00005 0.00003 0.00009 1.91685 A27 1.91465 0.00000 0.00002 -0.00005 -0.00004 1.91461 A28 1.89548 0.00000 0.00001 0.00002 0.00002 1.89550 A29 1.92056 -0.00001 -0.00003 0.00004 0.00000 1.92056 A30 1.84899 0.00000 -0.00004 0.00002 -0.00002 1.84897 D1 -0.98301 0.00001 0.00003 0.00046 0.00049 -0.98252 D2 1.05467 0.00000 -0.00005 0.00038 0.00033 1.05500 D3 -3.11561 0.00000 0.00001 0.00033 0.00034 -3.11527 D4 1.05471 0.00000 -0.00002 0.00038 0.00036 1.05506 D5 3.09239 -0.00001 -0.00011 0.00030 0.00019 3.09258 D6 -1.07789 0.00000 -0.00004 0.00025 0.00021 -1.07768 D7 -3.11556 0.00000 0.00002 0.00032 0.00033 -3.11523 D8 -1.07788 0.00000 -0.00007 0.00024 0.00017 -1.07771 D9 1.03503 0.00000 -0.00001 0.00019 0.00019 1.03521 D10 -2.90565 -0.00001 -0.00008 -0.00050 -0.00058 -2.90624 D11 -0.79207 0.00000 -0.00004 -0.00049 -0.00053 -0.79260 D12 1.23336 0.00000 -0.00005 -0.00047 -0.00052 1.23284 D13 1.34244 -0.00001 -0.00004 -0.00050 -0.00054 1.34190 D14 -2.82716 0.00000 0.00000 -0.00049 -0.00049 -2.82765 D15 -0.80173 0.00000 -0.00001 -0.00048 -0.00048 -0.80221 D16 -0.77124 0.00000 -0.00008 -0.00037 -0.00045 -0.77169 D17 1.34235 0.00000 -0.00004 -0.00036 -0.00040 1.34195 D18 -2.91541 0.00000 -0.00005 -0.00034 -0.00039 -2.91580 D19 -2.91614 0.00001 0.00024 0.00014 0.00038 -2.91576 D20 1.34183 0.00000 0.00018 -0.00001 0.00017 1.34200 D21 -0.77181 0.00000 0.00012 0.00007 0.00019 -0.77162 D22 1.23261 0.00001 0.00023 0.00002 0.00025 1.23286 D23 -0.79261 -0.00001 0.00017 -0.00013 0.00004 -0.79257 D24 -2.90625 0.00000 0.00011 -0.00005 0.00006 -2.90619 D25 -0.80244 0.00000 0.00031 -0.00001 0.00030 -0.80213 D26 -2.82766 -0.00001 0.00025 -0.00015 0.00010 -2.82756 D27 1.34189 -0.00001 0.00019 -0.00007 0.00011 1.34200 D28 -2.87929 0.00000 -0.00017 -0.00020 -0.00037 -2.87967 D29 0.27821 0.00000 -0.00014 -0.00016 -0.00030 0.27791 D30 -0.73843 0.00000 -0.00027 -0.00020 -0.00047 -0.73890 D31 2.41908 0.00000 -0.00024 -0.00015 -0.00040 2.41868 D32 1.27817 0.00000 -0.00026 -0.00015 -0.00041 1.27776 D33 -1.84751 0.00000 -0.00024 -0.00010 -0.00034 -1.84785 D34 3.13284 0.00000 0.00004 0.00007 0.00012 3.13295 D35 -0.02573 0.00000 0.00006 -0.00006 -0.00001 -0.02574 D36 0.00820 0.00000 0.00007 0.00013 0.00019 0.00840 D37 3.13281 0.00000 0.00008 -0.00001 0.00007 3.13289 D38 0.27758 0.00000 0.00006 0.00033 0.00039 0.27797 D39 -1.84813 0.00000 -0.00001 0.00031 0.00030 -1.84783 D40 2.41844 0.00000 0.00006 0.00025 0.00030 2.41874 D41 -2.87995 0.00000 0.00008 0.00020 0.00027 -2.87967 D42 1.27753 -0.00001 0.00001 0.00018 0.00018 1.27771 D43 -0.73909 0.00000 0.00007 0.00012 0.00019 -0.73891 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000947 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-2.750954D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1048 -DE/DX = 0.0 ! ! R2 R(1,3) 1.107 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5346 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5372 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1048 -DE/DX = 0.0 ! ! R6 R(4,6) 1.107 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5372 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1079 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1106 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5008 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(10,12) 1.337 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0885 -DE/DX = 0.0 ! ! R14 R(12,14) 1.5009 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.1105 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1079 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.3504 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2662 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.0827 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6119 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.5377 -DE/DX = 0.0 ! ! A6 A(4,1,14) 110.8857 -DE/DX = 0.0 ! ! A7 A(1,4,5) 110.2683 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6156 -DE/DX = 0.0 ! ! A9 A(1,4,7) 110.8794 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.346 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.0871 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.5384 -DE/DX = 0.0 ! ! A13 A(4,7,8) 109.6971 -DE/DX = 0.0 ! ! A14 A(4,7,9) 109.8213 -DE/DX = 0.0 ! ! A15 A(4,7,10) 112.5166 -DE/DX = 0.0 ! ! A16 A(8,7,9) 105.9315 -DE/DX = 0.0 ! ! A17 A(8,7,10) 110.0497 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.6067 -DE/DX = 0.0 ! ! A19 A(7,10,11) 114.9254 -DE/DX = 0.0 ! ! A20 A(7,10,12) 123.4054 -DE/DX = 0.0 ! ! A21 A(11,10,12) 121.6627 -DE/DX = 0.0 ! ! A22 A(10,12,13) 121.6603 -DE/DX = 0.0 ! ! A23 A(10,12,14) 123.4061 -DE/DX = 0.0 ! ! A24 A(13,12,14) 114.9271 -DE/DX = 0.0 ! ! A25 A(1,14,12) 112.5179 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.8223 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.7013 -DE/DX = 0.0 ! ! A28 A(12,14,15) 108.6028 -DE/DX = 0.0 ! ! A29 A(12,14,16) 110.0397 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9391 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -56.3222 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 60.4284 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -178.5112 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 60.4303 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 177.1809 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -61.7587 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) -178.5084 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -61.7579 -DE/DX = 0.0 ! ! D9 D(14,1,4,7) 59.3026 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) -166.4818 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -45.3824 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) 70.6663 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) 76.9164 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -161.9842 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) -45.9355 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) -44.1886 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 76.9107 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -167.0405 -DE/DX = 0.0 ! ! D19 D(1,4,7,8) -167.0823 -DE/DX = 0.0 ! ! D20 D(1,4,7,9) 76.8812 -DE/DX = 0.0 ! ! D21 D(1,4,7,10) -44.2216 -DE/DX = 0.0 ! ! D22 D(5,4,7,8) 70.6231 -DE/DX = 0.0 ! ! D23 D(5,4,7,9) -45.4134 -DE/DX = 0.0 ! ! D24 D(5,4,7,10) -166.5161 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) -45.9763 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) -162.0128 -DE/DX = 0.0 ! ! D27 D(6,4,7,10) 76.8845 -DE/DX = 0.0 ! ! D28 D(4,7,10,11) -164.9714 -DE/DX = 0.0 ! ! D29 D(4,7,10,12) 15.9404 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) -42.3087 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) 138.603 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) 73.2336 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) -105.8546 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) 179.4984 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) -1.4744 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) 0.4699 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) 179.4971 -DE/DX = 0.0 ! ! D38 D(10,12,14,1) 15.9044 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) -105.89 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) 138.5662 -DE/DX = 0.0 ! ! D41 D(13,12,14,1) -165.0087 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) 73.1969 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) -42.3469 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332954 -0.681836 -0.208738 2 1 0 -2.283743 -1.108872 0.157679 3 1 0 -1.337427 -0.809178 -1.308416 4 6 0 -1.252813 0.811293 0.136576 5 1 0 -2.125571 1.347275 -0.277607 6 1 0 -1.299530 0.941763 1.234901 7 6 0 0.048923 1.428485 -0.399530 8 1 0 0.200791 2.429329 0.050745 9 1 0 -0.036754 1.596424 -1.494001 10 6 0 1.245717 0.560749 -0.140454 11 1 0 2.207040 1.055983 -0.265043 12 6 0 1.159740 -0.729311 0.199876 13 1 0 2.047499 -1.334781 0.373522 14 6 0 -0.143750 -1.447985 0.392651 15 1 0 -0.306076 -1.601634 1.480436 16 1 0 -0.088305 -2.460875 -0.052742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104818 0.000000 3 H 1.107036 1.770527 0.000000 4 C 1.534633 2.179517 2.172806 0.000000 5 H 2.179514 2.499431 2.516750 1.104777 0.000000 6 H 2.172852 2.516781 3.087992 1.107033 1.770442 7 C 2.529711 3.491417 2.784811 1.537157 2.179423 8 H 3.478370 4.324721 3.834235 2.176781 2.586623 9 H 2.919333 3.885310 2.741005 2.180370 2.429989 10 C 2.863254 3.915815 3.148565 2.526296 3.464537 11 H 3.943949 5.003241 4.138924 3.491669 4.342410 12 C 2.526408 3.464595 2.918418 2.863194 3.915797 13 H 3.491822 4.342496 3.816136 3.943835 5.003190 14 C 1.537159 2.179399 2.174068 2.529809 3.491467 15 H 2.180324 2.429746 3.077234 2.919673 3.885531 16 H 2.176801 2.586916 2.421803 3.478362 4.324700 6 7 8 9 10 6 H 0.000000 7 C 2.174073 0.000000 8 H 2.421992 1.107926 0.000000 9 H 3.077351 1.110590 1.770988 0.000000 10 C 2.918057 1.500800 2.149423 2.132943 0.000000 11 H 3.815614 2.194154 2.451700 2.614771 1.088541 12 C 3.148297 2.499857 3.304365 3.116065 1.336963 13 H 4.138506 3.496792 4.205120 4.052618 2.121334 14 C 2.784979 2.989775 3.907579 3.583201 2.499966 15 H 2.741553 3.583562 4.306925 4.375773 3.116287 16 H 3.834454 3.907200 4.899835 4.305991 3.304166 11 12 13 14 15 11 H 0.000000 12 C 2.121381 0.000000 13 H 2.479711 1.088514 0.000000 14 C 3.496946 1.500913 2.194254 0.000000 15 H 4.052823 2.132932 2.614533 1.110510 0.000000 16 H 4.204993 2.149359 2.451824 1.107878 1.770975 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 0.701199 -1.193769 -0.311898 2 1 0 1.249861 -2.107364 -0.020462 3 1 0 0.616804 -1.219600 -1.415410 4 6 0 -0.700856 -1.193899 0.312074 5 1 0 -1.249227 -2.107727 0.020971 6 1 0 -0.616524 -1.219372 1.415596 7 6 0 -1.490464 0.054064 -0.114496 8 1 0 -2.394840 0.157683 0.517064 9 1 0 -1.857963 -0.070301 -1.155116 10 6 0 -0.667270 1.306968 -0.043887 11 1 0 -1.237357 2.233372 -0.085084 12 6 0 0.666800 1.307208 0.044011 13 1 0 1.236478 2.233818 0.085525 14 6 0 1.490549 0.054512 0.114223 15 1 0 1.858568 -0.069628 1.154601 16 1 0 2.394454 0.158613 -0.517848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110078 4.5412472 2.5446207 ********************************************************************** 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 -- -1.07416 -0.94991 -0.94372 -0.78954 -0.76554 Alpha occ. eigenvalues -- -0.64366 -0.61393 -0.55265 -0.52876 -0.50813 Alpha occ. eigenvalues -- -0.48655 -0.47825 -0.47266 -0.41843 -0.41193 Alpha occ. eigenvalues -- -0.40129 -0.34559 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18257 0.20903 0.21339 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22836 0.23395 0.23761 0.23941 0.24169 Alpha virt. eigenvalues -- 0.24413 0.24681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245256 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877961 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867562 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245258 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877964 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867557 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.256212 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867468 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860934 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156635 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867970 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156641 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.867975 0.000000 0.000000 0.000000 14 C 0.000000 4.256194 0.000000 0.000000 15 H 0.000000 0.000000 0.860949 0.000000 16 H 0.000000 0.000000 0.000000 0.867465 Mulliken charges: 1 1 C -0.245256 2 H 0.122039 3 H 0.132438 4 C -0.245258 5 H 0.122036 6 H 0.132443 7 C -0.256212 8 H 0.132532 9 H 0.139066 10 C -0.156635 11 H 0.132030 12 C -0.156641 13 H 0.132025 14 C -0.256194 15 H 0.139051 16 H 0.132535 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009221 4 C 0.009221 7 C 0.015386 10 C -0.024605 12 C -0.024616 14 C 0.015393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3720 Z= -0.0002 Tot= 0.3720 N-N= 1.464398040054D+02 E-N=-2.509550529043D+02 KE=-2.116754374568D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RPM6|ZDO|C6H10|XP715|14-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.3329535051,-0.6818363968,-0.2087377728|H,-2.283742 8913,-1.1088724406,0.1576793411|H,-1.3374267542,-0.8091776312,-1.30841 60839|C,-1.2528130578,0.8112926896,0.1365762818|H,-2.125571179,1.34727 54474,-0.277607141|H,-1.2995303759,0.9417630402,1.2349012957|C,0.04892 28282,1.4284847434,-0.3995304686|H,0.2007913572,2.4293290664,0.0507445 154|H,-0.0367544688,1.5964237535,-1.4940011074|C,1.2457167536,0.560748 7719,-0.1404539282|H,2.2070397323,1.0559826047,-0.2650429291|C,1.15973 9909,-0.7293107839,0.1998764637|H,2.0474985864,-1.3347808784,0.3735221 102|C,-0.1437500129,-1.4479851644,0.3926514085|H,-0.3060758061,-1.6016 344747,1.4804359352|H,-0.0883045757,-2.4608747972,-0.0527415607||Versi on=EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=7.980e-009|RMSF=1.997 e-005|Dipole=-0.1460528,0.0087555,-0.0039194|PG=C01 [X(C6H10)]||@ BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ Job cpu time: 0 days 0 hours 9 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 15:12:18 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\prod_minPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3329535051,-0.6818363968,-0.2087377728 H,0,-2.2837428913,-1.1088724406,0.1576793411 H,0,-1.3374267542,-0.8091776312,-1.3084160839 C,0,-1.2528130578,0.8112926896,0.1365762818 H,0,-2.125571179,1.3472754474,-0.277607141 H,0,-1.2995303759,0.9417630402,1.2349012957 C,0,0.0489228282,1.4284847434,-0.3995304686 H,0,0.2007913572,2.4293290664,0.0507445154 H,0,-0.0367544688,1.5964237535,-1.4940011074 C,0,1.2457167536,0.5607487719,-0.1404539282 H,0,2.2070397323,1.0559826047,-0.2650429291 C,0,1.159739909,-0.7293107839,0.1998764637 H,0,2.0474985864,-1.3347808784,0.3735221102 C,0,-0.1437500129,-1.4479851644,0.3926514085 H,0,-0.3060758061,-1.6016344747,1.4804359352 H,0,-0.0883045757,-2.4608747972,-0.0527415607 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1048 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.107 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5346 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5372 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1048 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.107 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.5372 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1079 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.1106 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5008 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.337 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0885 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.5009 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1105 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1079 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.3504 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.2662 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 110.0827 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.6119 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 109.5377 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 110.8857 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 110.2683 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.6156 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 110.8794 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 106.346 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 110.0871 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 109.5384 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 109.6971 calculate D2E/DX2 analytically ! ! A14 A(4,7,9) 109.8213 calculate D2E/DX2 analytically ! ! A15 A(4,7,10) 112.5166 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 105.9315 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 110.0497 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.6067 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 114.9254 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 123.4054 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 121.6627 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 121.6603 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 123.4061 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 114.9271 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 112.5179 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 109.8223 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 109.7013 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 108.6028 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 110.0397 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9391 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -56.3222 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 60.4284 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -178.5112 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 60.4303 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 177.1809 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) -61.7587 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) -178.5084 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) -61.7579 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,7) 59.3026 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,12) -166.4818 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -45.3824 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) 70.6663 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,12) 76.9164 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) -161.9842 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) -45.9355 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,12) -44.1886 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) 76.9107 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) -167.0405 calculate D2E/DX2 analytically ! ! D19 D(1,4,7,8) -167.0823 calculate D2E/DX2 analytically ! ! D20 D(1,4,7,9) 76.8812 calculate D2E/DX2 analytically ! ! D21 D(1,4,7,10) -44.2216 calculate D2E/DX2 analytically ! ! D22 D(5,4,7,8) 70.6231 calculate D2E/DX2 analytically ! ! D23 D(5,4,7,9) -45.4134 calculate D2E/DX2 analytically ! ! D24 D(5,4,7,10) -166.5161 calculate D2E/DX2 analytically ! ! D25 D(6,4,7,8) -45.9763 calculate D2E/DX2 analytically ! ! D26 D(6,4,7,9) -162.0128 calculate D2E/DX2 analytically ! ! D27 D(6,4,7,10) 76.8845 calculate D2E/DX2 analytically ! ! D28 D(4,7,10,11) -164.9714 calculate D2E/DX2 analytically ! ! D29 D(4,7,10,12) 15.9404 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) -42.3087 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) 138.603 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) 73.2336 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) -105.8546 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) 179.4984 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) -1.4744 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) 0.4699 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,14) 179.4971 calculate D2E/DX2 analytically ! ! D38 D(10,12,14,1) 15.9044 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,15) -105.89 calculate D2E/DX2 analytically ! ! D40 D(10,12,14,16) 138.5662 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,1) -165.0087 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) 73.1969 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) -42.3469 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 -1.332954 -0.681836 -0.208738 2 1 0 -2.283743 -1.108872 0.157679 3 1 0 -1.337427 -0.809178 -1.308416 4 6 0 -1.252813 0.811293 0.136576 5 1 0 -2.125571 1.347275 -0.277607 6 1 0 -1.299530 0.941763 1.234901 7 6 0 0.048923 1.428485 -0.399530 8 1 0 0.200791 2.429329 0.050745 9 1 0 -0.036754 1.596424 -1.494001 10 6 0 1.245717 0.560749 -0.140454 11 1 0 2.207040 1.055983 -0.265043 12 6 0 1.159740 -0.729311 0.199876 13 1 0 2.047499 -1.334781 0.373522 14 6 0 -0.143750 -1.447985 0.392651 15 1 0 -0.306076 -1.601634 1.480436 16 1 0 -0.088305 -2.460875 -0.052742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104818 0.000000 3 H 1.107036 1.770527 0.000000 4 C 1.534633 2.179517 2.172806 0.000000 5 H 2.179514 2.499431 2.516750 1.104777 0.000000 6 H 2.172852 2.516781 3.087992 1.107033 1.770442 7 C 2.529711 3.491417 2.784811 1.537157 2.179423 8 H 3.478370 4.324721 3.834235 2.176781 2.586623 9 H 2.919333 3.885310 2.741005 2.180370 2.429989 10 C 2.863254 3.915815 3.148565 2.526296 3.464537 11 H 3.943949 5.003241 4.138924 3.491669 4.342410 12 C 2.526408 3.464595 2.918418 2.863194 3.915797 13 H 3.491822 4.342496 3.816136 3.943835 5.003190 14 C 1.537159 2.179399 2.174068 2.529809 3.491467 15 H 2.180324 2.429746 3.077234 2.919673 3.885531 16 H 2.176801 2.586916 2.421803 3.478362 4.324700 6 7 8 9 10 6 H 0.000000 7 C 2.174073 0.000000 8 H 2.421992 1.107926 0.000000 9 H 3.077351 1.110590 1.770988 0.000000 10 C 2.918057 1.500800 2.149423 2.132943 0.000000 11 H 3.815614 2.194154 2.451700 2.614771 1.088541 12 C 3.148297 2.499857 3.304365 3.116065 1.336963 13 H 4.138506 3.496792 4.205120 4.052618 2.121334 14 C 2.784979 2.989775 3.907579 3.583201 2.499966 15 H 2.741553 3.583562 4.306925 4.375773 3.116287 16 H 3.834454 3.907200 4.899835 4.305991 3.304166 11 12 13 14 15 11 H 0.000000 12 C 2.121381 0.000000 13 H 2.479711 1.088514 0.000000 14 C 3.496946 1.500913 2.194254 0.000000 15 H 4.052823 2.132932 2.614533 1.110510 0.000000 16 H 4.204993 2.149359 2.451824 1.107878 1.770975 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 0.701199 -1.193769 -0.311898 2 1 0 1.249861 -2.107364 -0.020462 3 1 0 0.616804 -1.219600 -1.415410 4 6 0 -0.700856 -1.193899 0.312074 5 1 0 -1.249227 -2.107727 0.020971 6 1 0 -0.616524 -1.219372 1.415596 7 6 0 -1.490464 0.054064 -0.114496 8 1 0 -2.394840 0.157683 0.517064 9 1 0 -1.857963 -0.070301 -1.155116 10 6 0 -0.667270 1.306968 -0.043887 11 1 0 -1.237357 2.233372 -0.085084 12 6 0 0.666800 1.307208 0.044011 13 1 0 1.236478 2.233818 0.085525 14 6 0 1.490549 0.054512 0.114223 15 1 0 1.858568 -0.069628 1.154601 16 1 0 2.394454 0.158613 -0.517848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110078 4.5412472 2.5446207 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 146.4398040054 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\prod_minPM6.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=895192. 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) = -0.618505169763E-02 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9997 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=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.21D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.71 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 -- -1.07416 -0.94991 -0.94372 -0.78954 -0.76554 Alpha occ. eigenvalues -- -0.64366 -0.61393 -0.55265 -0.52876 -0.50813 Alpha occ. eigenvalues -- -0.48655 -0.47825 -0.47266 -0.41843 -0.41193 Alpha occ. eigenvalues -- -0.40129 -0.34559 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18257 0.20903 0.21339 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22836 0.23395 0.23761 0.23941 0.24169 Alpha virt. eigenvalues -- 0.24413 0.24681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245256 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877961 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867562 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245258 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877964 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867557 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.256212 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867468 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860934 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156635 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867970 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156641 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.867975 0.000000 0.000000 0.000000 14 C 0.000000 4.256194 0.000000 0.000000 15 H 0.000000 0.000000 0.860949 0.000000 16 H 0.000000 0.000000 0.000000 0.867465 Mulliken charges: 1 1 C -0.245256 2 H 0.122039 3 H 0.132438 4 C -0.245258 5 H 0.122036 6 H 0.132443 7 C -0.256212 8 H 0.132532 9 H 0.139066 10 C -0.156635 11 H 0.132030 12 C -0.156641 13 H 0.132025 14 C -0.256194 15 H 0.139051 16 H 0.132535 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009221 4 C 0.009221 7 C 0.015386 10 C -0.024605 12 C -0.024616 14 C 0.015393 APT charges: 1 1 C -0.217253 2 H 0.113920 3 H 0.117531 4 C -0.217270 5 H 0.113923 6 H 0.117540 7 C -0.292135 8 H 0.134512 9 H 0.132865 10 C -0.129104 11 H 0.139663 12 C -0.129127 13 H 0.139656 14 C -0.292128 15 H 0.132862 16 H 0.134519 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014198 4 C 0.014193 7 C -0.024758 10 C 0.010559 12 C 0.010529 14 C -0.024747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3720 Z= -0.0002 Tot= 0.3720 N-N= 1.464398040054D+02 E-N=-2.509550529069D+02 KE=-2.116754374585D+01 Exact polarizability: 59.572 0.004 39.691 2.195 0.001 28.854 Approx polarizability: 42.265 0.003 26.400 1.783 0.001 20.192 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 --- -0.1033 -0.0116 -0.0078 3.4972 3.9756 5.2853 Low frequencies --- 119.6559 243.6241 343.4594 Diagonal vibrational polarizability: 3.6195937 1.9672034 6.5473732 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 -- 119.6558 243.6241 343.4594 Red. masses -- 1.7423 1.7375 1.8426 Frc consts -- 0.0147 0.0608 0.1281 IR Inten -- 0.8560 0.2425 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.06 0.06 -0.05 0.13 -0.01 -0.01 -0.02 2 1 -0.01 0.00 0.19 0.04 0.03 0.44 0.01 -0.01 -0.05 3 1 -0.02 -0.21 0.06 0.25 -0.32 0.12 -0.01 0.03 -0.02 4 6 -0.01 0.04 0.06 -0.06 -0.05 -0.13 0.01 -0.01 0.02 5 1 -0.01 0.00 0.19 -0.04 0.03 -0.44 -0.01 -0.01 0.05 6 1 -0.02 0.21 0.06 -0.25 -0.32 -0.12 0.01 0.03 0.02 7 6 0.02 -0.01 -0.14 -0.01 0.04 0.05 0.05 -0.01 -0.04 8 1 -0.15 -0.05 -0.38 0.05 0.01 0.16 -0.13 -0.12 -0.29 9 1 0.30 -0.02 -0.24 -0.12 0.15 0.08 0.35 0.07 -0.16 10 6 -0.02 0.00 0.09 0.00 0.02 0.06 -0.01 0.02 0.18 11 1 -0.03 0.00 0.26 0.00 0.03 0.13 -0.05 0.01 0.43 12 6 -0.02 0.00 0.09 0.00 0.02 -0.06 0.01 0.02 -0.18 13 1 -0.03 0.00 0.26 0.00 0.03 -0.13 0.05 0.01 -0.43 14 6 0.02 0.01 -0.14 0.01 0.04 -0.05 -0.05 -0.01 0.04 15 1 0.30 0.02 -0.24 0.12 0.15 -0.08 -0.35 0.07 0.16 16 1 -0.15 0.05 -0.38 -0.05 0.01 -0.16 0.13 -0.12 0.29 4 5 6 A A A Frequencies -- 469.5068 480.1195 672.2690 Red. masses -- 2.7750 4.2422 1.7010 Frc consts -- 0.3604 0.5762 0.4529 IR Inten -- 7.2662 0.2500 43.4695 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.16 -0.06 -0.04 -0.17 -0.05 0.03 0.01 0.03 2 1 0.05 -0.13 0.22 0.13 -0.04 0.01 0.00 -0.09 -0.27 3 1 0.31 -0.38 -0.05 -0.07 -0.29 -0.04 -0.10 0.28 0.01 4 6 0.14 0.16 -0.06 0.04 -0.17 0.05 0.03 -0.01 0.03 5 1 0.05 0.13 0.22 -0.13 -0.04 -0.01 0.00 0.09 -0.27 6 1 0.31 0.38 -0.05 0.07 -0.29 0.04 -0.10 -0.28 0.01 7 6 -0.05 0.09 0.01 0.27 0.00 0.04 0.05 0.05 0.04 8 1 0.04 -0.04 0.17 0.24 0.02 0.01 -0.11 -0.07 -0.20 9 1 -0.20 0.09 0.08 0.32 -0.07 0.03 0.34 0.01 -0.08 10 6 -0.11 0.10 0.01 0.01 0.19 -0.08 -0.09 0.12 0.00 11 1 -0.03 0.14 0.05 -0.12 0.09 -0.24 -0.01 0.14 -0.31 12 6 -0.11 -0.10 0.01 -0.01 0.19 0.08 -0.09 -0.12 0.00 13 1 -0.03 -0.14 0.05 0.12 0.09 0.24 -0.01 -0.14 -0.31 14 6 -0.05 -0.09 0.01 -0.27 0.00 -0.04 0.05 -0.05 0.04 15 1 -0.20 -0.09 0.08 -0.32 -0.07 -0.03 0.34 -0.01 -0.08 16 1 0.04 0.04 0.17 -0.24 0.02 -0.01 -0.11 0.07 -0.20 7 8 9 A A A Frequencies -- 764.0683 806.2638 918.5183 Red. masses -- 1.3110 1.3467 2.3135 Frc consts -- 0.4509 0.5158 1.1500 IR Inten -- 31.3219 6.5372 18.5117 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.05 0.01 0.04 -0.06 -0.09 0.13 -0.04 2 1 0.03 -0.04 -0.17 -0.01 0.11 0.25 -0.10 0.24 0.44 3 1 -0.15 0.16 0.04 0.05 -0.29 -0.03 0.17 -0.21 -0.02 4 6 0.01 -0.01 0.05 -0.01 0.04 0.05 -0.09 -0.13 -0.04 5 1 0.03 0.04 -0.17 0.01 0.11 -0.25 -0.10 -0.24 0.44 6 1 -0.15 -0.16 0.04 -0.05 -0.29 0.03 0.17 0.21 -0.02 7 6 0.03 0.02 -0.03 -0.04 0.01 0.09 0.12 -0.02 -0.01 8 1 0.13 0.08 0.11 -0.25 0.02 -0.27 0.23 -0.03 0.17 9 1 -0.13 -0.11 0.05 0.33 -0.10 -0.06 -0.01 0.07 0.03 10 6 -0.03 0.05 -0.07 0.00 -0.03 -0.02 -0.05 0.12 0.01 11 1 -0.05 0.07 0.57 0.05 -0.01 -0.24 -0.02 0.12 -0.04 12 6 -0.03 -0.05 -0.07 0.00 -0.03 0.02 -0.05 -0.12 0.01 13 1 -0.05 -0.07 0.57 -0.05 -0.01 0.24 -0.02 -0.12 -0.04 14 6 0.03 -0.02 -0.03 0.04 0.01 -0.09 0.12 0.02 -0.01 15 1 -0.13 0.11 0.05 -0.33 -0.10 0.06 -0.01 -0.06 0.03 16 1 0.13 -0.08 0.11 0.25 0.03 0.27 0.23 0.03 0.17 10 11 12 A A A Frequencies -- 929.2432 942.5158 960.7371 Red. masses -- 1.6664 1.5033 1.9401 Frc consts -- 0.8478 0.7868 1.0551 IR Inten -- 5.9429 4.4282 0.6117 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.10 0.03 0.02 -0.01 0.05 -0.07 0.10 0.05 2 1 0.11 -0.14 -0.29 0.13 0.01 -0.14 -0.15 0.05 0.12 3 1 -0.05 0.20 0.02 -0.34 -0.02 0.06 0.02 0.07 0.02 4 6 -0.07 -0.10 -0.03 0.02 0.01 0.05 0.07 0.10 -0.05 5 1 -0.11 -0.14 0.29 0.13 -0.01 -0.14 0.15 0.05 -0.12 6 1 0.05 0.20 -0.02 -0.34 0.02 0.06 -0.02 0.07 -0.02 7 6 -0.08 0.03 0.03 0.03 0.00 -0.11 0.09 -0.04 -0.01 8 1 -0.15 -0.03 -0.09 0.22 -0.03 0.22 0.15 -0.23 0.14 9 1 0.05 0.20 -0.04 -0.32 0.10 0.03 -0.02 0.12 0.01 10 6 -0.01 0.05 0.06 -0.02 0.01 0.08 0.00 -0.05 0.11 11 1 0.05 0.06 -0.48 0.00 0.00 -0.34 -0.01 -0.09 -0.54 12 6 0.01 0.05 -0.06 -0.02 -0.01 0.08 0.00 -0.05 -0.11 13 1 -0.05 0.06 0.48 0.00 0.00 -0.34 0.01 -0.09 0.54 14 6 0.08 0.03 -0.03 0.03 0.00 -0.11 -0.09 -0.04 0.01 15 1 -0.05 0.20 0.04 -0.32 -0.10 0.03 0.02 0.12 -0.01 16 1 0.15 -0.03 0.09 0.22 0.03 0.22 -0.15 -0.23 -0.14 13 14 15 A A A Frequencies -- 995.0667 1027.9141 1071.7160 Red. masses -- 1.9170 2.1221 2.0038 Frc consts -- 1.1184 1.3211 1.3560 IR Inten -- 15.7992 9.1627 0.9080 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 0.02 0.06 -0.02 -0.03 -0.02 0.02 0.12 2 1 0.41 0.30 0.05 0.35 0.17 -0.09 -0.01 -0.04 -0.13 3 1 -0.04 -0.05 0.02 -0.03 0.02 -0.01 -0.08 0.28 0.08 4 6 0.05 -0.10 0.02 -0.06 -0.01 0.03 0.02 0.02 -0.12 5 1 0.41 -0.30 0.05 -0.36 0.17 0.09 0.01 -0.04 0.13 6 1 -0.04 0.05 0.02 0.03 0.02 0.01 0.08 0.28 -0.08 7 6 -0.14 0.02 -0.02 0.10 0.10 -0.01 0.05 0.01 0.11 8 1 -0.15 0.01 -0.09 0.13 0.42 0.02 -0.09 -0.30 -0.07 9 1 -0.04 0.03 -0.03 0.05 0.17 -0.01 0.29 0.33 -0.05 10 6 0.05 0.08 0.00 0.04 -0.15 0.03 0.02 -0.05 -0.11 11 1 0.32 0.23 0.03 0.24 -0.01 -0.03 0.01 -0.04 0.21 12 6 0.05 -0.08 0.00 -0.04 -0.15 -0.03 -0.02 -0.05 0.11 13 1 0.32 -0.23 0.03 -0.24 -0.01 0.03 -0.01 -0.04 -0.21 14 6 -0.14 -0.02 -0.02 -0.10 0.10 0.01 -0.05 0.01 -0.11 15 1 -0.04 -0.03 -0.03 -0.05 0.17 0.01 -0.29 0.33 0.06 16 1 -0.15 -0.01 -0.09 -0.13 0.42 -0.02 0.09 -0.30 0.07 16 17 18 A A A Frequencies -- 1108.9838 1122.3370 1156.2000 Red. masses -- 1.1194 1.2311 1.1448 Frc consts -- 0.8111 0.9136 0.9016 IR Inten -- 4.2262 1.7812 0.9647 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.07 0.02 0.02 0.00 0.01 -0.03 2 1 -0.13 -0.07 0.01 -0.32 -0.22 -0.03 0.28 0.16 -0.02 3 1 0.26 0.18 -0.02 0.27 0.24 -0.01 -0.17 -0.19 -0.01 4 6 0.01 -0.01 0.00 -0.07 0.02 -0.02 0.00 -0.01 -0.03 5 1 -0.13 0.07 0.01 0.32 -0.22 0.03 0.28 -0.16 -0.02 6 1 0.26 -0.18 -0.02 -0.27 0.24 0.01 -0.17 0.19 -0.01 7 6 -0.02 -0.01 -0.04 0.04 -0.03 0.05 0.03 0.05 0.03 8 1 0.03 0.34 -0.02 0.02 0.37 -0.04 0.01 0.48 -0.07 9 1 -0.08 -0.46 0.05 0.09 -0.17 0.04 0.10 -0.05 0.01 10 6 0.00 0.02 0.05 0.01 0.00 0.01 -0.03 -0.03 0.01 11 1 0.09 0.06 -0.11 -0.14 -0.10 -0.01 -0.23 -0.14 -0.02 12 6 0.00 -0.02 0.05 -0.01 0.00 -0.01 -0.03 0.03 0.01 13 1 0.09 -0.06 -0.11 0.14 -0.10 0.01 -0.23 0.14 -0.02 14 6 -0.02 0.01 -0.04 -0.04 -0.03 -0.05 0.03 -0.05 0.03 15 1 -0.08 0.46 0.05 -0.09 -0.17 -0.04 0.10 0.05 0.01 16 1 0.03 -0.35 -0.02 -0.02 0.37 0.04 0.01 -0.48 -0.07 19 20 21 A A A Frequencies -- 1168.8377 1184.5143 1193.3374 Red. masses -- 1.2395 1.4377 1.3887 Frc consts -- 0.9977 1.1885 1.1651 IR Inten -- 0.1087 1.4514 0.1888 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.05 0.08 0.01 -0.11 0.03 0.06 0.06 2 1 0.42 0.23 -0.07 0.03 0.04 0.04 -0.07 -0.02 0.04 3 1 -0.15 0.04 0.06 0.22 -0.04 -0.09 0.36 0.25 0.02 4 6 -0.05 0.04 -0.05 -0.08 0.02 0.11 0.03 -0.06 0.06 5 1 -0.42 0.23 0.07 -0.03 0.04 -0.04 -0.07 0.02 0.04 6 1 0.15 0.04 -0.06 -0.22 -0.04 0.09 0.36 -0.25 0.02 7 6 0.01 -0.04 0.02 0.01 -0.03 -0.01 -0.02 0.07 -0.05 8 1 -0.03 0.01 -0.04 0.01 -0.16 0.04 0.03 0.17 0.01 9 1 -0.02 -0.26 0.04 -0.07 0.49 -0.04 -0.04 0.46 -0.08 10 6 -0.01 0.02 0.01 0.00 0.00 -0.02 -0.02 -0.04 -0.01 11 1 -0.34 -0.20 -0.03 -0.32 -0.20 0.00 -0.17 -0.11 -0.01 12 6 0.01 0.02 -0.01 0.00 0.00 0.02 -0.02 0.04 -0.01 13 1 0.34 -0.20 0.03 0.32 -0.20 0.00 -0.17 0.11 -0.01 14 6 -0.01 -0.05 -0.02 -0.01 -0.03 0.01 -0.02 -0.07 -0.05 15 1 0.02 -0.26 -0.04 0.07 0.49 0.04 -0.04 -0.46 -0.08 16 1 0.03 0.01 0.04 -0.01 -0.16 -0.04 0.03 -0.17 0.01 22 23 24 A A A Frequencies -- 1226.0419 1268.2166 1269.7787 Red. masses -- 1.0649 1.0977 1.1221 Frc consts -- 0.9431 1.0402 1.0659 IR Inten -- 0.9982 58.6699 0.0295 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 2 1 0.18 0.10 -0.02 0.01 0.03 0.07 0.07 0.02 -0.07 3 1 0.43 0.20 -0.06 -0.01 0.06 0.00 0.11 -0.03 0.00 4 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 5 1 -0.18 0.10 0.02 0.01 -0.03 0.08 -0.07 0.03 0.06 6 1 -0.43 0.20 0.06 -0.01 -0.06 0.00 -0.11 -0.03 0.00 7 6 0.02 0.00 0.01 0.06 0.01 0.02 -0.07 0.00 -0.02 8 1 -0.01 -0.31 0.03 -0.26 -0.04 -0.41 0.26 0.04 0.41 9 1 -0.03 -0.23 0.06 -0.45 0.03 0.18 0.46 -0.04 -0.18 10 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.23 0.15 0.01 -0.03 -0.01 0.00 -0.06 -0.03 0.00 12 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.23 0.15 -0.01 -0.03 0.01 0.00 0.06 -0.03 0.00 14 6 -0.02 0.00 -0.01 0.06 -0.01 0.02 0.07 0.00 0.02 15 1 0.03 -0.23 -0.06 -0.47 -0.03 0.19 -0.44 -0.04 0.18 16 1 0.01 -0.31 -0.03 -0.27 0.04 -0.42 -0.25 0.04 -0.40 25 26 27 A A A Frequencies -- 1283.5344 1289.0376 1293.2794 Red. masses -- 2.0732 1.1007 1.2390 Frc consts -- 2.0124 1.0776 1.2209 IR Inten -- 0.0379 19.3766 8.7613 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.08 0.00 0.03 -0.04 -0.04 0.00 -0.08 -0.03 2 1 -0.09 -0.10 -0.11 -0.04 0.10 0.48 0.11 0.15 0.42 3 1 -0.33 -0.24 0.05 -0.27 0.41 -0.01 -0.17 0.48 -0.02 4 6 -0.17 0.08 0.00 -0.03 -0.04 0.04 0.00 0.08 -0.03 5 1 0.09 -0.10 0.10 0.04 0.10 -0.48 0.11 -0.15 0.41 6 1 0.33 -0.24 -0.05 0.27 0.41 0.01 -0.17 -0.48 -0.02 7 6 0.03 -0.10 0.00 -0.01 -0.01 0.00 -0.01 -0.04 0.00 8 1 0.10 -0.09 0.13 0.04 -0.02 0.07 0.03 0.10 0.04 9 1 0.07 0.04 -0.04 0.07 -0.02 -0.02 0.06 0.10 -0.04 10 6 0.00 0.03 0.00 0.00 0.01 0.00 0.01 0.02 0.00 11 1 0.38 0.26 0.03 0.02 0.02 0.00 -0.01 0.00 0.00 12 6 0.00 0.03 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 13 1 -0.38 0.26 -0.03 -0.02 0.02 0.00 -0.01 0.00 0.00 14 6 -0.03 -0.10 0.00 0.01 -0.01 0.00 -0.01 0.04 0.00 15 1 -0.07 0.04 0.04 -0.07 -0.02 0.02 0.06 -0.10 -0.04 16 1 -0.10 -0.09 -0.12 -0.04 -0.02 -0.07 0.03 -0.10 0.04 28 29 30 A A A Frequencies -- 1308.2125 1323.8777 1344.8871 Red. masses -- 1.8253 1.2997 1.7428 Frc consts -- 1.8405 1.3421 1.8572 IR Inten -- 11.6304 3.9972 25.1796 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 -0.03 -0.05 -0.03 0.01 0.08 -0.01 -0.01 2 1 -0.28 -0.04 0.35 0.27 0.15 -0.04 -0.24 -0.19 -0.06 3 1 -0.37 0.07 0.00 0.21 0.11 -0.01 -0.16 -0.12 0.02 4 6 0.08 -0.08 -0.03 -0.05 0.03 0.01 -0.08 -0.01 0.01 5 1 -0.28 0.04 0.34 0.27 -0.15 -0.04 0.24 -0.19 0.06 6 1 -0.37 -0.07 0.00 0.21 -0.11 -0.01 0.16 -0.12 -0.02 7 6 -0.02 0.14 -0.01 -0.01 0.07 -0.02 0.02 0.15 -0.02 8 1 -0.01 -0.21 0.05 0.01 -0.32 0.06 0.03 -0.39 0.09 9 1 0.05 -0.26 0.02 0.00 -0.24 0.03 0.02 -0.31 0.03 10 6 -0.01 -0.06 0.00 0.05 0.04 0.01 0.00 -0.05 0.00 11 1 -0.05 -0.06 -0.01 -0.35 -0.22 -0.03 -0.21 -0.17 -0.02 12 6 -0.01 0.06 0.00 0.05 -0.04 0.01 0.00 -0.05 0.00 13 1 -0.05 0.06 -0.01 -0.35 0.22 -0.03 0.20 -0.16 0.02 14 6 -0.02 -0.14 -0.01 -0.01 -0.07 -0.02 -0.02 0.15 0.02 15 1 0.05 0.26 0.02 0.00 0.24 0.03 -0.02 -0.31 -0.03 16 1 -0.01 0.21 0.05 0.00 0.32 0.06 -0.03 -0.39 -0.09 31 32 33 A A A Frequencies -- 1354.3624 1801.0944 2663.5629 Red. masses -- 2.0035 9.2581 1.0776 Frc consts -- 2.1652 17.6947 4.5045 IR Inten -- 1.0937 0.6455 1.3158 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 2 1 -0.31 -0.18 0.00 0.03 0.02 0.01 0.14 -0.23 0.06 3 1 -0.18 -0.11 0.01 0.01 0.00 0.00 0.02 0.02 0.36 4 6 0.06 -0.04 0.00 0.00 0.00 0.00 0.01 0.02 0.03 5 1 -0.31 0.18 0.00 -0.03 0.02 -0.01 -0.14 -0.24 -0.06 6 1 -0.18 0.11 0.01 -0.01 0.00 0.00 -0.02 0.02 -0.37 7 6 -0.07 -0.09 0.00 -0.06 -0.03 0.00 0.01 -0.01 -0.04 8 1 -0.05 0.13 -0.05 -0.02 -0.19 -0.06 -0.30 0.03 0.19 9 1 -0.03 0.08 -0.01 -0.04 -0.11 0.07 0.16 0.05 0.39 10 6 0.09 0.14 0.01 0.60 0.07 0.04 0.00 0.00 0.00 11 1 -0.44 -0.24 -0.03 0.10 -0.23 0.00 0.01 -0.01 0.00 12 6 0.09 -0.14 0.01 -0.60 0.07 -0.04 0.00 0.00 0.00 13 1 -0.45 0.24 -0.03 -0.10 -0.23 0.00 -0.01 -0.01 0.00 14 6 -0.07 0.09 0.00 0.06 -0.03 0.00 -0.01 -0.01 0.04 15 1 -0.03 -0.07 -0.01 0.04 -0.11 -0.07 -0.15 0.05 -0.36 16 1 -0.05 -0.13 -0.05 0.02 -0.19 0.06 0.28 0.03 -0.17 34 35 36 A A A Frequencies -- 2665.4588 2677.9314 2686.4722 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5219 4.5898 4.6337 IR Inten -- 26.6223 10.4221 77.5256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.01 -0.02 0.04 0.02 -0.03 0.04 2 1 0.11 -0.18 0.04 -0.18 0.30 -0.08 -0.25 0.42 -0.11 3 1 0.01 0.01 0.25 -0.02 -0.03 -0.39 -0.01 -0.03 -0.39 4 6 -0.01 -0.01 -0.02 -0.01 -0.02 -0.04 0.02 0.03 0.04 5 1 0.10 0.16 0.04 0.18 0.31 0.08 -0.25 -0.42 -0.11 6 1 0.01 -0.01 0.22 0.02 -0.03 0.40 -0.02 0.03 -0.39 7 6 -0.01 0.01 0.05 0.01 -0.01 -0.04 -0.01 0.01 0.02 8 1 0.34 -0.03 -0.21 -0.28 0.03 0.17 0.20 -0.02 -0.13 9 1 -0.18 -0.06 -0.43 0.12 0.03 0.29 -0.08 -0.02 -0.17 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 14 6 -0.01 -0.01 0.05 -0.01 -0.01 0.04 -0.01 -0.01 0.02 15 1 -0.19 0.06 -0.45 -0.12 0.04 -0.29 -0.08 0.02 -0.17 16 1 0.36 0.04 -0.22 0.28 0.03 -0.18 0.21 0.02 -0.13 37 38 39 A A A Frequencies -- 2738.4994 2739.9491 2743.6017 Red. masses -- 1.0475 1.0490 1.0447 Frc consts -- 4.6282 4.6401 4.6330 IR Inten -- 57.4938 2.7012 25.2634 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 -0.02 2 1 -0.05 0.09 -0.03 -0.02 0.04 -0.01 -0.27 0.44 -0.15 3 1 0.00 0.00 0.05 0.00 0.00 -0.01 0.04 0.00 0.46 4 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 0.02 5 1 -0.05 -0.09 -0.03 0.02 0.03 0.01 0.26 0.44 0.14 6 1 0.00 0.00 0.04 0.00 0.00 0.01 -0.04 0.00 -0.45 7 6 0.04 0.00 0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 8 1 -0.44 0.05 0.31 0.39 -0.04 -0.28 0.00 0.00 0.00 9 1 -0.16 -0.06 -0.47 0.14 0.05 0.42 -0.01 0.00 -0.03 10 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.04 -0.06 0.00 -0.06 0.09 0.00 -0.02 0.03 0.00 12 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.03 0.05 0.00 0.06 0.10 0.00 0.01 0.02 0.00 14 6 0.04 0.00 0.01 0.04 0.00 0.01 0.00 0.00 0.00 15 1 -0.14 0.05 -0.41 -0.16 0.06 -0.47 0.02 0.00 0.04 16 1 -0.39 -0.04 0.28 -0.44 -0.05 0.31 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 2745.7250 2747.6439 2759.4907 Red. masses -- 1.0664 1.0550 1.0771 Frc consts -- 4.7370 4.6928 4.8324 IR Inten -- 83.4646 25.5411 48.9361 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.02 -0.02 -0.03 0.00 0.00 0.00 2 1 0.07 -0.11 0.04 -0.21 0.35 -0.12 0.01 -0.02 0.01 3 1 -0.01 0.00 -0.16 0.04 0.01 0.50 0.00 0.00 -0.02 4 6 -0.01 -0.01 0.01 0.02 0.03 -0.03 0.00 0.00 0.00 5 1 0.07 0.11 0.04 -0.21 -0.36 -0.12 -0.01 -0.02 -0.01 6 1 -0.01 0.00 -0.16 0.04 -0.01 0.51 0.00 0.00 0.02 7 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 8 1 0.04 0.00 -0.03 0.04 0.00 -0.03 -0.08 0.01 0.05 9 1 0.00 0.00 0.00 0.04 0.01 0.10 -0.02 -0.01 -0.06 10 6 -0.03 0.04 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 11 1 0.36 -0.57 0.03 0.11 -0.17 0.01 -0.37 0.59 -0.03 12 6 -0.03 -0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 13 1 0.36 0.57 0.03 0.11 0.17 0.01 0.37 0.59 0.03 14 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 15 1 0.00 0.00 0.00 0.04 -0.01 0.10 0.02 -0.01 0.06 16 1 0.04 0.00 -0.03 0.05 0.00 -0.04 0.08 0.01 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.09026 397.41091 709.23781 X 1.00000 0.00015 0.00247 Y -0.00015 1.00000 0.00000 Z -0.00247 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22609 0.21795 0.12212 Rotational constants (GHZ): 4.71101 4.54125 2.54462 Zero-point vibrational energy 356544.3 (Joules/Mol) 85.21612 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.16 350.52 494.16 675.51 690.78 (Kelvin) 967.24 1099.32 1160.03 1321.54 1336.97 1356.07 1382.28 1431.68 1478.94 1541.96 1595.58 1614.79 1663.51 1681.69 1704.25 1716.94 1764.00 1824.68 1826.93 1846.72 1854.64 1860.74 1882.22 1904.76 1934.99 1948.62 2591.37 3832.27 3835.00 3852.94 3865.23 3940.08 3942.17 3947.43 3950.48 3953.24 3970.29 Zero-point correction= 0.135801 (Hartree/Particle) Thermal correction to Energy= 0.141495 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106836 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135310 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100651 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.904 74.935 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.942 9.623 Vibration 1 0.609 1.933 3.106 Vibration 2 0.659 1.773 1.776 Vibration 3 0.722 1.589 1.196 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.722914D-49 -49.140913 -113.151134 Total V=0 0.210312D+14 13.322865 30.677029 Vib (Bot) 0.210270D-61 -61.677223 -142.017055 Vib (Bot) 1 0.170801D+01 0.232491 0.535331 Vib (Bot) 2 0.803513D+00 -0.095007 -0.218762 Vib (Bot) 3 0.539446D+00 -0.268052 -0.617213 Vib (Bot) 4 0.359408D+00 -0.444413 -1.023298 Vib (Bot) 5 0.348308D+00 -0.458036 -1.054668 Vib (V=0) 0.611723D+01 0.786554 1.811109 Vib (V=0) 1 0.227969D+01 0.357877 0.824041 Vib (V=0) 2 0.144638D+01 0.160282 0.369063 Vib (V=0) 3 0.123553D+01 0.091853 0.211498 Vib (V=0) 4 0.111577D+01 0.047575 0.109546 Vib (V=0) 5 0.110936D+01 0.045072 0.103782 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117629D+06 5.070513 11.675287 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017876 -0.000011443 0.000037128 2 1 0.000024096 0.000011712 -0.000027983 3 1 -0.000007768 0.000005678 0.000001412 4 6 0.000001705 -0.000002160 -0.000030660 5 1 0.000008939 -0.000006619 0.000016235 6 1 -0.000004551 -0.000009526 0.000000795 7 6 -0.000025713 0.000043758 -0.000050253 8 1 0.000007823 -0.000031626 -0.000002877 9 1 0.000010480 -0.000011181 0.000043430 10 6 0.000012938 0.000006330 0.000014975 11 1 -0.000013340 -0.000011498 -0.000003300 12 6 -0.000037321 -0.000021978 -0.000009120 13 1 -0.000009842 -0.000000264 0.000004825 14 6 0.000041484 0.000028723 0.000018264 15 1 0.000007196 0.000000949 -0.000010665 16 1 0.000001750 0.000009144 -0.000002206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050253 RMS 0.000019965 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056787 RMS 0.000010631 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 --- 0.00116 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02777 0.03063 0.03094 0.03285 0.03378 Eigenvalues --- 0.03419 0.03961 0.04496 0.05969 0.06623 Eigenvalues --- 0.06832 0.07626 0.07642 0.07833 0.09214 Eigenvalues --- 0.09507 0.10803 0.10836 0.14154 0.15159 Eigenvalues --- 0.15894 0.24477 0.24779 0.25340 0.25394 Eigenvalues --- 0.25456 0.25484 0.25955 0.27118 0.27343 Eigenvalues --- 0.27975 0.32127 0.36329 0.36524 0.38194 Eigenvalues --- 0.43742 0.71697 Angle between quadratic step and forces= 74.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026985 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08780 -0.00003 0.00000 -0.00015 -0.00015 2.08765 R2 2.09199 0.00000 0.00000 0.00002 0.00002 2.09202 R3 2.90004 -0.00002 0.00000 -0.00003 -0.00003 2.90000 R4 2.90481 0.00000 0.00000 0.00000 0.00000 2.90481 R5 2.08773 -0.00002 0.00000 -0.00008 -0.00008 2.08765 R6 2.09199 0.00000 0.00000 0.00003 0.00003 2.09202 R7 2.90481 0.00000 0.00000 0.00000 0.00000 2.90481 R8 2.09368 -0.00003 0.00000 -0.00009 -0.00009 2.09358 R9 2.09871 -0.00005 0.00000 -0.00020 -0.00020 2.09851 R10 2.83610 0.00000 0.00000 0.00007 0.00007 2.83618 R11 2.05704 -0.00002 0.00000 -0.00006 -0.00006 2.05698 R12 2.52649 -0.00001 0.00000 0.00000 0.00000 2.52649 R13 2.05699 -0.00001 0.00000 -0.00001 -0.00001 2.05698 R14 2.83632 -0.00006 0.00000 -0.00014 -0.00014 2.83618 R15 2.09856 -0.00001 0.00000 -0.00005 -0.00005 2.09851 R16 2.09359 -0.00001 0.00000 0.00000 0.00000 2.09358 A1 1.85616 -0.00001 0.00000 -0.00017 -0.00017 1.85599 A2 1.92451 0.00000 0.00000 0.00014 0.00014 1.92465 A3 1.92131 0.00001 0.00000 0.00017 0.00017 1.92148 A4 1.91309 0.00000 0.00000 -0.00007 -0.00007 1.91302 A5 1.91179 0.00001 0.00000 0.00004 0.00004 1.91183 A6 1.93532 -0.00001 0.00000 -0.00011 -0.00011 1.93521 A7 1.92455 0.00000 0.00000 0.00010 0.00010 1.92465 A8 1.91315 -0.00001 0.00000 -0.00014 -0.00014 1.91302 A9 1.93521 0.00000 0.00000 0.00000 0.00000 1.93521 A10 1.85609 0.00000 0.00000 -0.00009 -0.00009 1.85599 A11 1.92138 0.00000 0.00000 0.00009 0.00009 1.92148 A12 1.91181 0.00001 0.00000 0.00003 0.00003 1.91183 A13 1.91457 0.00001 0.00000 0.00002 0.00002 1.91460 A14 1.91674 0.00001 0.00000 0.00010 0.00010 1.91684 A15 1.96379 -0.00001 0.00000 -0.00005 -0.00005 1.96373 A16 1.84885 0.00000 0.00000 0.00015 0.00015 1.84901 A17 1.92073 -0.00001 0.00000 -0.00020 -0.00020 1.92053 A18 1.89554 0.00000 0.00000 -0.00001 -0.00001 1.89553 A19 2.00583 0.00000 0.00000 0.00000 0.00000 2.00583 A20 2.15383 0.00000 0.00000 0.00002 0.00002 2.15385 A21 2.12342 0.00000 0.00000 -0.00002 -0.00002 2.12340 A22 2.12337 0.00000 0.00000 0.00003 0.00003 2.12340 A23 2.15384 0.00001 0.00000 0.00000 0.00000 2.15385 A24 2.00586 -0.00001 0.00000 -0.00003 -0.00003 2.00583 A25 1.96381 0.00001 0.00000 -0.00007 -0.00007 1.96373 A26 1.91676 0.00000 0.00000 0.00008 0.00008 1.91684 A27 1.91465 0.00000 0.00000 -0.00005 -0.00005 1.91460 A28 1.89548 0.00000 0.00000 0.00005 0.00005 1.89553 A29 1.92056 -0.00001 0.00000 -0.00002 -0.00002 1.92053 A30 1.84899 0.00000 0.00000 0.00002 0.00002 1.84901 D1 -0.98301 0.00001 0.00000 0.00066 0.00066 -0.98234 D2 1.05467 0.00000 0.00000 0.00053 0.00053 1.05520 D3 -3.11561 0.00000 0.00000 0.00047 0.00047 -3.11513 D4 1.05471 0.00000 0.00000 0.00049 0.00049 1.05520 D5 3.09239 -0.00001 0.00000 0.00036 0.00036 3.09275 D6 -1.07789 0.00000 0.00000 0.00031 0.00031 -1.07759 D7 -3.11556 0.00000 0.00000 0.00043 0.00043 -3.11513 D8 -1.07788 0.00000 0.00000 0.00029 0.00029 -1.07759 D9 1.03503 0.00000 0.00000 0.00024 0.00024 1.03526 D10 -2.90565 -0.00001 0.00000 -0.00066 -0.00066 -2.90632 D11 -0.79207 0.00000 0.00000 -0.00058 -0.00058 -0.79266 D12 1.23336 0.00000 0.00000 -0.00054 -0.00054 1.23282 D13 1.34244 -0.00001 0.00000 -0.00058 -0.00058 1.34187 D14 -2.82716 0.00000 0.00000 -0.00050 -0.00050 -2.82766 D15 -0.80173 0.00000 0.00000 -0.00046 -0.00046 -0.80218 D16 -0.77124 0.00000 0.00000 -0.00044 -0.00044 -0.77168 D17 1.34235 0.00000 0.00000 -0.00037 -0.00037 1.34198 D18 -2.91541 0.00000 0.00000 -0.00032 -0.00032 -2.91573 D19 -2.91614 0.00001 0.00000 0.00041 0.00041 -2.91573 D20 1.34183 0.00000 0.00000 0.00015 0.00015 1.34198 D21 -0.77181 0.00000 0.00000 0.00013 0.00013 -0.77168 D22 1.23261 0.00001 0.00000 0.00021 0.00021 1.23282 D23 -0.79261 -0.00001 0.00000 -0.00004 -0.00004 -0.79266 D24 -2.90625 0.00000 0.00000 -0.00006 -0.00006 -2.90631 D25 -0.80244 0.00000 0.00000 0.00026 0.00026 -0.80218 D26 -2.82766 -0.00001 0.00000 0.00000 0.00000 -2.82766 D27 1.34189 -0.00001 0.00000 -0.00002 -0.00002 1.34187 D28 -2.87929 0.00000 0.00000 -0.00041 -0.00041 -2.87970 D29 0.27821 0.00000 0.00000 -0.00028 -0.00028 0.27793 D30 -0.73843 0.00000 0.00000 -0.00055 -0.00055 -0.73898 D31 2.41908 0.00000 0.00000 -0.00043 -0.00043 2.41865 D32 1.27817 0.00000 0.00000 -0.00049 -0.00049 1.27768 D33 -1.84751 0.00000 0.00000 -0.00036 -0.00036 -1.84788 D34 3.13284 0.00000 0.00000 0.00013 0.00013 3.13297 D35 -0.02573 0.00000 0.00000 0.00003 0.00003 -0.02570 D36 0.00820 0.00000 0.00000 0.00026 0.00026 0.00846 D37 3.13281 0.00000 0.00000 0.00016 0.00016 3.13297 D38 0.27758 0.00000 0.00000 0.00034 0.00034 0.27793 D39 -1.84813 0.00000 0.00000 0.00025 0.00025 -1.84788 D40 2.41844 0.00000 0.00000 0.00021 0.00021 2.41865 D41 -2.87995 0.00000 0.00000 0.00025 0.00025 -2.87970 D42 1.27753 -0.00001 0.00000 0.00016 0.00016 1.27768 D43 -0.73909 0.00000 0.00000 0.00011 0.00011 -0.73898 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001161 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-3.404290D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1048 -DE/DX = 0.0 ! ! R2 R(1,3) 1.107 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5346 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5372 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1048 -DE/DX = 0.0 ! ! R6 R(4,6) 1.107 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5372 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1079 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1106 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5008 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(10,12) 1.337 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0885 -DE/DX = 0.0 ! ! R14 R(12,14) 1.5009 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.1105 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1079 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.3504 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2662 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.0827 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6119 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.5377 -DE/DX = 0.0 ! ! A6 A(4,1,14) 110.8857 -DE/DX = 0.0 ! ! A7 A(1,4,5) 110.2683 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6156 -DE/DX = 0.0 ! ! A9 A(1,4,7) 110.8794 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.346 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.0871 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.5384 -DE/DX = 0.0 ! ! A13 A(4,7,8) 109.6971 -DE/DX = 0.0 ! ! A14 A(4,7,9) 109.8213 -DE/DX = 0.0 ! ! A15 A(4,7,10) 112.5166 -DE/DX = 0.0 ! ! A16 A(8,7,9) 105.9315 -DE/DX = 0.0 ! ! A17 A(8,7,10) 110.0497 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.6067 -DE/DX = 0.0 ! ! A19 A(7,10,11) 114.9254 -DE/DX = 0.0 ! ! A20 A(7,10,12) 123.4054 -DE/DX = 0.0 ! ! A21 A(11,10,12) 121.6627 -DE/DX = 0.0 ! ! A22 A(10,12,13) 121.6603 -DE/DX = 0.0 ! ! A23 A(10,12,14) 123.4061 -DE/DX = 0.0 ! ! A24 A(13,12,14) 114.9271 -DE/DX = 0.0 ! ! A25 A(1,14,12) 112.5179 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.8223 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.7013 -DE/DX = 0.0 ! ! A28 A(12,14,15) 108.6028 -DE/DX = 0.0 ! ! A29 A(12,14,16) 110.0397 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9391 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -56.3222 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 60.4284 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -178.5112 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 60.4303 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 177.1809 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -61.7587 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) -178.5084 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -61.7579 -DE/DX = 0.0 ! ! D9 D(14,1,4,7) 59.3026 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) -166.4818 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -45.3824 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) 70.6663 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) 76.9164 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -161.9842 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) -45.9355 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) -44.1886 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 76.9107 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -167.0405 -DE/DX = 0.0 ! ! D19 D(1,4,7,8) -167.0823 -DE/DX = 0.0 ! ! D20 D(1,4,7,9) 76.8812 -DE/DX = 0.0 ! ! D21 D(1,4,7,10) -44.2216 -DE/DX = 0.0 ! ! D22 D(5,4,7,8) 70.6231 -DE/DX = 0.0 ! ! D23 D(5,4,7,9) -45.4134 -DE/DX = 0.0 ! ! D24 D(5,4,7,10) -166.5161 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) -45.9763 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) -162.0128 -DE/DX = 0.0 ! ! D27 D(6,4,7,10) 76.8845 -DE/DX = 0.0 ! ! D28 D(4,7,10,11) -164.9714 -DE/DX = 0.0 ! ! D29 D(4,7,10,12) 15.9404 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) -42.3087 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) 138.603 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) 73.2336 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) -105.8546 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) 179.4984 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) -1.4744 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) 0.4699 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) 179.4971 -DE/DX = 0.0 ! ! D38 D(10,12,14,1) 15.9044 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) -105.89 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) 138.5662 -DE/DX = 0.0 ! ! D41 D(13,12,14,1) -165.0087 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) 73.1969 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 15:13:00 2017.