Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7776. 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 31-Oct-2017 ****************************************** %chk=H:\Comp Labs Y3\datsbe5.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt 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 0.08926 1.40857 0.32665 H 0.17613 1.39571 1.43442 H 0.10186 2.47453 0.03148 C 1.25817 0.66976 -0.25689 H 2.06782 1.26777 -0.65971 C 1.25911 -0.66808 -0.25678 H 2.06959 -1.26504 -0.65948 C 0.09116 -1.40839 0.3268 H 0.17778 -1.39509 1.43458 H 0.10529 -2.47442 0.03193 C -1.24712 -0.77132 -0.09267 H -2.04832 -1.14504 0.57133 H -1.50337 -1.12743 -1.10975 C -1.24829 0.76959 -0.09231 H -1.50574 1.12577 -1.10906 H -2.04964 1.14178 0.57237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1112 estimate D2E/DX2 ! ! R2 R(1,3) 1.1061 estimate D2E/DX2 ! ! R3 R(1,4) 1.5009 estimate D2E/DX2 ! ! R4 R(1,14) 1.5404 estimate D2E/DX2 ! ! R5 R(4,5) 1.0842 estimate D2E/DX2 ! ! R6 R(4,6) 1.3378 estimate D2E/DX2 ! ! R7 R(6,7) 1.0842 estimate D2E/DX2 ! ! R8 R(6,8) 1.5009 estimate D2E/DX2 ! ! R9 R(8,9) 1.1112 estimate D2E/DX2 ! ! R10 R(8,10) 1.1061 estimate D2E/DX2 ! ! R11 R(8,11) 1.5404 estimate D2E/DX2 ! ! R12 R(11,12) 1.1057 estimate D2E/DX2 ! ! R13 R(11,13) 1.1077 estimate D2E/DX2 ! ! R14 R(11,14) 1.5409 estimate D2E/DX2 ! ! R15 R(14,15) 1.1077 estimate D2E/DX2 ! ! R16 R(14,16) 1.1057 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.0376 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.7231 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.5243 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.2073 estimate D2E/DX2 ! ! A5 A(3,1,14) 109.6976 estimate D2E/DX2 ! ! A6 A(4,1,14) 111.4886 estimate D2E/DX2 ! ! A7 A(1,4,5) 117.0357 estimate D2E/DX2 ! ! A8 A(1,4,6) 119.5219 estimate D2E/DX2 ! ! A9 A(5,4,6) 123.4423 estimate D2E/DX2 ! ! A10 A(4,6,7) 123.4431 estimate D2E/DX2 ! ! A11 A(4,6,8) 119.5199 estimate D2E/DX2 ! ! A12 A(7,6,8) 117.0369 estimate D2E/DX2 ! ! A13 A(6,8,9) 108.7262 estimate D2E/DX2 ! ! A14 A(6,8,10) 111.2086 estimate D2E/DX2 ! ! A15 A(6,8,11) 111.4809 estimate D2E/DX2 ! ! A16 A(9,8,10) 106.0383 estimate D2E/DX2 ! ! A17 A(9,8,11) 109.526 estimate D2E/DX2 ! ! A18 A(10,8,11) 109.6991 estimate D2E/DX2 ! ! A19 A(8,11,12) 109.04 estimate D2E/DX2 ! ! A20 A(8,11,13) 108.5457 estimate D2E/DX2 ! ! A21 A(8,11,14) 114.467 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.9696 estimate D2E/DX2 ! ! A23 A(12,11,14) 109.7136 estimate D2E/DX2 ! ! A24 A(13,11,14) 108.7561 estimate D2E/DX2 ! ! A25 A(1,14,11) 114.47 estimate D2E/DX2 ! ! A26 A(1,14,15) 108.5467 estimate D2E/DX2 ! ! A27 A(1,14,16) 109.0378 estimate D2E/DX2 ! ! A28 A(11,14,15) 108.755 estimate D2E/DX2 ! ! A29 A(11,14,16) 109.7132 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9692 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -101.7977 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 78.104 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 14.5877 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -165.5106 estimate D2E/DX2 ! ! D5 D(14,1,4,5) 137.3603 estimate D2E/DX2 ! ! D6 D(14,1,4,6) -42.7381 estimate D2E/DX2 ! ! D7 D(2,1,14,11) -79.9414 estimate D2E/DX2 ! ! D8 D(2,1,14,15) 158.371 estimate D2E/DX2 ! ! D9 D(2,1,14,16) 43.3625 estimate D2E/DX2 ! ! D10 D(3,1,14,11) 164.0639 estimate D2E/DX2 ! ! D11 D(3,1,14,15) 42.3763 estimate D2E/DX2 ! ! D12 D(3,1,14,16) -72.6322 estimate D2E/DX2 ! ! D13 D(4,1,14,11) 40.431 estimate D2E/DX2 ! ! D14 D(4,1,14,15) -81.2566 estimate D2E/DX2 ! ! D15 D(4,1,14,16) 163.735 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -179.8948 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 0.0048 estimate D2E/DX2 ! ! D18 D(5,4,6,7) 0.0002 estimate D2E/DX2 ! ! D19 D(5,4,6,8) 179.8998 estimate D2E/DX2 ! ! D20 D(4,6,8,9) -78.0943 estimate D2E/DX2 ! ! D21 D(4,6,8,10) 165.5168 estimate D2E/DX2 ! ! D22 D(4,6,8,11) 42.747 estimate D2E/DX2 ! ! D23 D(7,6,8,9) 101.8117 estimate D2E/DX2 ! ! D24 D(7,6,8,10) -14.5772 estimate D2E/DX2 ! ! D25 D(7,6,8,11) -137.3471 estimate D2E/DX2 ! ! D26 D(6,8,11,12) -163.7857 estimate D2E/DX2 ! ! D27 D(6,8,11,13) 81.2047 estimate D2E/DX2 ! ! D28 D(6,8,11,14) -40.4816 estimate D2E/DX2 ! ! D29 D(9,8,11,12) -43.4133 estimate D2E/DX2 ! ! D30 D(9,8,11,13) -158.4229 estimate D2E/DX2 ! ! D31 D(9,8,11,14) 79.8908 estimate D2E/DX2 ! ! D32 D(10,8,11,12) 72.5841 estimate D2E/DX2 ! ! D33 D(10,8,11,13) -42.4255 estimate D2E/DX2 ! ! D34 D(10,8,11,14) -164.1118 estimate D2E/DX2 ! ! D35 D(8,11,14,1) 0.0347 estimate D2E/DX2 ! ! D36 D(8,11,14,15) 121.6082 estimate D2E/DX2 ! ! D37 D(8,11,14,16) -122.9052 estimate D2E/DX2 ! ! D38 D(12,11,14,1) 122.9757 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -115.4508 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 0.0358 estimate D2E/DX2 ! ! D41 D(13,11,14,1) -121.5363 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 0.0371 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 115.5238 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089257 1.408565 0.326646 2 1 0 0.176129 1.395710 1.434419 3 1 0 0.101856 2.474531 0.031476 4 6 0 1.258171 0.669757 -0.256889 5 1 0 2.067822 1.267774 -0.659707 6 6 0 1.259111 -0.668081 -0.256775 7 1 0 2.069594 -1.265039 -0.659484 8 6 0 0.091163 -1.408388 0.326801 9 1 0 0.177781 -1.395087 1.434584 10 1 0 0.105292 -2.474417 0.031934 11 6 0 -1.247124 -0.771318 -0.092670 12 1 0 -2.048319 -1.145040 0.571325 13 1 0 -1.503367 -1.127432 -1.109748 14 6 0 -1.248292 0.769588 -0.092307 15 1 0 -1.505735 1.125771 -1.109055 16 1 0 -2.049641 1.141775 0.572368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111248 0.000000 3 H 1.106150 1.771333 0.000000 4 C 1.500903 2.135028 2.162736 0.000000 5 H 2.215273 2.824931 2.408115 1.084169 0.000000 6 C 2.453854 2.879622 3.361300 1.337838 2.136329 7 H 3.470208 3.879333 4.281799 2.136335 2.532814 8 C 2.816954 3.016124 3.894148 2.453831 3.470190 9 H 3.015929 2.790797 4.116846 2.879567 3.879322 10 H 3.894183 4.117021 4.948949 3.361306 4.281809 11 C 2.591067 3.008930 3.517200 2.894852 3.932975 12 H 3.339161 3.485471 4.244524 3.861645 4.927446 13 H 3.321289 3.957239 4.105274 3.403432 4.323533 14 C 1.540406 2.179884 2.178314 2.513844 3.400992 15 H 2.164534 3.061175 2.388370 2.928022 3.604496 16 H 2.169433 2.400347 2.588000 3.442686 4.299696 6 7 8 9 10 6 C 0.000000 7 H 1.084166 0.000000 8 C 1.500906 2.215287 0.000000 9 H 2.135066 2.825065 1.111244 0.000000 10 H 2.162753 2.408140 1.106148 1.771337 0.000000 11 C 2.513723 3.400832 1.540398 2.179896 2.178325 12 H 3.442722 4.299593 2.169453 2.400679 2.587707 13 H 2.927431 3.603848 2.164517 3.061294 2.388638 14 C 2.894998 3.933162 2.591017 3.008471 3.517271 15 H 3.404212 4.324473 3.321706 3.957152 4.105925 16 H 3.861463 4.927303 3.338664 3.484321 4.244131 11 12 13 14 15 11 C 0.000000 12 H 1.105654 0.000000 13 H 1.107667 1.767283 0.000000 14 C 1.540906 2.178589 2.167703 0.000000 15 H 2.167687 2.876570 2.253204 1.107664 0.000000 16 H 2.178585 2.286816 2.877018 1.105656 1.767278 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 -1.408437 0.095124 0.327984 2 1 0 -1.395521 0.106561 1.439099 3 1 0 -2.474369 0.129206 0.034395 4 6 0 -0.667988 1.299942 -0.174866 5 1 0 -1.264866 2.135900 -0.521755 6 6 0 0.669850 1.299027 -0.174743 7 1 0 1.267947 2.134159 -0.521516 8 6 0 1.408516 0.093130 0.328153 9 1 0 1.395276 0.104349 1.439261 10 1 0 2.474579 0.125777 0.034882 11 6 0 0.769623 -1.212707 -0.181193 12 1 0 1.142205 -2.057652 0.426854 13 1 0 1.125437 -1.399790 -1.213337 14 6 0 -0.771283 -1.211771 -0.180847 15 1 0 -1.127767 -1.399092 -1.212714 16 1 0 -1.144610 -2.055888 0.427899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174472 4.6014149 2.5922162 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 146.5310588252 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) = -0.175955387112E-02 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9999 ********************************************************************** 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 -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49759 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254888 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859089 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871403 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156305 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865393 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156314 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865391 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254887 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859086 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871404 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243536 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877755 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871624 0.000000 0.000000 0.000000 14 C 0.000000 4.243540 0.000000 0.000000 15 H 0.000000 0.000000 0.871632 0.000000 16 H 0.000000 0.000000 0.000000 0.877754 Mulliken charges: 1 1 C -0.254888 2 H 0.140911 3 H 0.128597 4 C -0.156305 5 H 0.134607 6 C -0.156314 7 H 0.134609 8 C -0.254887 9 H 0.140914 10 H 0.128596 11 C -0.243536 12 H 0.122245 13 H 0.128376 14 C -0.243540 15 H 0.128368 16 H 0.122246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014619 4 C -0.021697 6 C -0.021705 8 C 0.014623 11 C 0.007085 14 C 0.007074 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465310588252D+02 E-N=-2.511312027843D+02 KE=-2.116453486531D+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 0.000016298 0.000211502 -0.000190673 2 1 -0.000015993 0.000075404 -0.000234009 3 1 -0.000001634 -0.000219340 -0.000015315 4 6 0.000011473 0.000092781 0.000175979 5 1 -0.000055003 -0.000036400 0.000072285 6 6 0.000010681 -0.000093118 0.000176284 7 1 -0.000054979 0.000036413 0.000072263 8 6 0.000017080 -0.000211377 -0.000191196 9 1 -0.000015769 -0.000075466 -0.000233902 10 1 -0.000002053 0.000219761 -0.000015236 11 6 0.000001415 -0.000068859 0.000115988 12 1 0.000051973 0.000013529 -0.000004894 13 1 -0.000008410 0.000016816 0.000080682 14 6 0.000001318 0.000068295 0.000116205 15 1 -0.000008413 -0.000016643 0.000080497 16 1 0.000052016 -0.000013296 -0.000004958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234009 RMS 0.000105643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235400 RMS 0.000076948 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00282 0.00710 0.01303 0.01382 0.01879 Eigenvalues --- 0.02787 0.02931 0.03638 0.04451 0.04736 Eigenvalues --- 0.05089 0.05791 0.05806 0.07850 0.08590 Eigenvalues --- 0.08595 0.09240 0.09262 0.09982 0.11765 Eigenvalues --- 0.12498 0.16000 0.16000 0.19492 0.20587 Eigenvalues --- 0.21871 0.27068 0.27159 0.28472 0.30439 Eigenvalues --- 0.31861 0.32468 0.32469 0.32848 0.32849 Eigenvalues --- 0.33011 0.33011 0.33064 0.33065 0.35495 Eigenvalues --- 0.35496 0.55100 RFO step: Lambda=-1.74791132D-05 EMin= 2.82115427D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00574405 RMS(Int)= 0.00001684 Iteration 2 RMS(Cart)= 0.00002149 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09996 -0.00024 0.00000 -0.00072 -0.00072 2.09923 R2 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R3 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R4 2.91095 -0.00007 0.00000 -0.00027 -0.00027 2.91067 R5 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R6 2.52815 0.00008 0.00000 0.00016 0.00016 2.52830 R7 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R8 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83595 R9 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09922 R10 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R11 2.91093 -0.00008 0.00000 -0.00027 -0.00027 2.91066 R12 2.08938 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R13 2.09319 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R14 2.91189 0.00008 0.00000 0.00025 0.00025 2.91214 R15 2.09318 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R16 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 A1 1.85070 0.00001 0.00000 -0.00041 -0.00041 1.85030 A2 1.89758 -0.00006 0.00000 -0.00040 -0.00040 1.89718 A3 1.91156 -0.00006 0.00000 -0.00063 -0.00063 1.91093 A4 1.94093 0.00001 0.00000 -0.00060 -0.00059 1.94034 A5 1.91458 0.00002 0.00000 -0.00032 -0.00031 1.91427 A6 1.94584 0.00007 0.00000 0.00221 0.00219 1.94804 A7 2.04266 -0.00003 0.00000 -0.00118 -0.00118 2.04148 A8 2.08605 0.00003 0.00000 0.00218 0.00217 2.08822 A9 2.15447 0.00000 0.00000 -0.00099 -0.00099 2.15349 A10 2.15449 0.00000 0.00000 -0.00100 -0.00099 2.15350 A11 2.08602 0.00003 0.00000 0.00218 0.00217 2.08818 A12 2.04268 -0.00003 0.00000 -0.00118 -0.00118 2.04150 A13 1.89763 -0.00006 0.00000 -0.00040 -0.00040 1.89723 A14 1.94096 0.00001 0.00000 -0.00060 -0.00059 1.94036 A15 1.94571 0.00007 0.00000 0.00221 0.00219 1.94790 A16 1.85072 0.00001 0.00000 -0.00041 -0.00041 1.85031 A17 1.91159 -0.00006 0.00000 -0.00063 -0.00062 1.91096 A18 1.91461 0.00002 0.00000 -0.00032 -0.00031 1.91430 A19 1.90311 -0.00003 0.00000 -0.00067 -0.00066 1.90244 A20 1.89448 0.00002 0.00000 -0.00028 -0.00028 1.89420 A21 1.99783 0.00002 0.00000 0.00199 0.00197 1.99980 A22 1.84952 0.00000 0.00000 -0.00039 -0.00039 1.84913 A23 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91461 A24 1.89815 -0.00007 0.00000 -0.00056 -0.00056 1.89759 A25 1.99788 0.00002 0.00000 0.00199 0.00198 1.99985 A26 1.89450 0.00002 0.00000 -0.00029 -0.00028 1.89422 A27 1.90307 -0.00003 0.00000 -0.00067 -0.00066 1.90240 A28 1.89813 -0.00007 0.00000 -0.00056 -0.00056 1.89757 A29 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91460 A30 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 D1 -1.77670 0.00003 0.00000 0.00686 0.00686 -1.76984 D2 1.36317 0.00009 0.00000 0.00902 0.00902 1.37219 D3 0.25460 0.00001 0.00000 0.00578 0.00578 0.26039 D4 -2.88871 0.00007 0.00000 0.00794 0.00795 -2.88076 D5 2.39739 0.00010 0.00000 0.00652 0.00652 2.40391 D6 -0.74592 0.00015 0.00000 0.00868 0.00869 -0.73723 D7 -1.39524 -0.00008 0.00000 -0.00879 -0.00879 -1.40403 D8 2.76409 -0.00002 0.00000 -0.00920 -0.00919 2.75490 D9 0.75682 -0.00001 0.00000 -0.00823 -0.00822 0.74859 D10 2.86346 -0.00007 0.00000 -0.00776 -0.00776 2.85569 D11 0.73961 -0.00001 0.00000 -0.00817 -0.00817 0.73144 D12 -1.26767 0.00000 0.00000 -0.00720 -0.00720 -1.27487 D13 0.70565 -0.00015 0.00000 -0.00830 -0.00830 0.69736 D14 -1.41819 -0.00008 0.00000 -0.00870 -0.00871 -1.42690 D15 2.85771 -0.00008 0.00000 -0.00773 -0.00774 2.84998 D16 -3.13976 -0.00006 0.00000 -0.00231 -0.00231 3.14112 D17 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.13984 0.00006 0.00000 0.00231 0.00231 -3.14103 D20 -1.36300 -0.00009 0.00000 -0.00902 -0.00902 -1.37202 D21 2.88881 -0.00007 0.00000 -0.00794 -0.00794 2.88087 D22 0.74608 -0.00015 0.00000 -0.00868 -0.00868 0.73739 D23 1.77695 -0.00003 0.00000 -0.00686 -0.00686 1.77009 D24 -0.25442 -0.00001 0.00000 -0.00578 -0.00578 -0.26020 D25 -2.39716 -0.00010 0.00000 -0.00652 -0.00652 -2.40368 D26 -2.85860 0.00008 0.00000 0.00772 0.00773 -2.85087 D27 1.41729 0.00008 0.00000 0.00869 0.00869 1.42598 D28 -0.70654 0.00015 0.00000 0.00828 0.00829 -0.69825 D29 -0.75771 0.00001 0.00000 0.00822 0.00822 -0.74949 D30 -2.76500 0.00002 0.00000 0.00919 0.00918 -2.75582 D31 1.39436 0.00008 0.00000 0.00878 0.00878 1.40313 D32 1.26683 0.00000 0.00000 0.00719 0.00719 1.27402 D33 -0.74046 0.00001 0.00000 0.00816 0.00816 -0.73231 D34 -2.86429 0.00007 0.00000 0.00775 0.00775 -2.85654 D35 0.00061 0.00000 0.00000 0.00001 0.00001 0.00061 D36 2.12246 -0.00002 0.00000 0.00057 0.00057 2.12303 D37 -2.14510 -0.00002 0.00000 -0.00035 -0.00035 -2.14545 D38 2.14633 0.00002 0.00000 0.00036 0.00036 2.14670 D39 -2.01500 0.00000 0.00000 0.00093 0.00093 -2.01407 D40 0.00063 0.00000 0.00000 0.00001 0.00001 0.00063 D41 -2.12121 0.00002 0.00000 -0.00056 -0.00056 -2.12176 D42 0.00065 0.00000 0.00000 0.00001 0.00001 0.00065 D43 2.01627 0.00000 0.00000 -0.00092 -0.00091 2.01536 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021788 0.001800 NO RMS Displacement 0.005741 0.001200 NO Predicted change in Energy=-8.812316D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089049 1.411340 0.323215 2 1 0 0.175026 1.407240 1.430740 3 1 0 0.101490 2.474759 0.020199 4 6 0 1.259620 0.669799 -0.253006 5 1 0 2.071018 1.266850 -0.653381 6 6 0 1.260559 -0.668122 -0.252891 7 1 0 2.072788 -1.264112 -0.653156 8 6 0 0.090958 -1.411163 0.323371 9 1 0 0.176692 -1.406614 1.430909 10 1 0 0.104927 -2.474648 0.020663 11 6 0 -1.247431 -0.771386 -0.091094 12 1 0 -2.046602 -1.144819 0.575378 13 1 0 -1.507753 -1.126874 -1.107218 14 6 0 -1.248599 0.769655 -0.090726 15 1 0 -1.510127 1.125212 -1.106515 16 1 0 -2.047917 1.141554 0.576431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110865 0.000000 3 H 1.105818 1.770488 0.000000 4 C 1.500716 2.134283 2.161894 0.000000 5 H 2.214231 2.821002 2.406615 1.084037 0.000000 6 C 2.455299 2.884462 3.360910 1.337921 2.135732 7 H 3.470816 3.883329 4.280021 2.135737 2.530963 8 C 2.822504 3.029312 3.897745 2.455277 3.470798 9 H 3.029114 2.813854 4.130474 2.884405 3.883316 10 H 3.897781 4.130652 4.949408 3.360916 4.280030 11 C 2.592705 3.014261 3.517020 2.896296 3.934803 12 H 3.340440 3.490026 4.245453 3.861368 4.927554 13 H 3.322416 3.961655 4.102743 3.408235 4.329375 14 C 1.540263 2.179010 2.177711 2.515446 3.403474 15 H 2.164107 3.058912 2.384967 2.933832 3.612476 16 H 2.168761 2.396228 2.589745 3.442429 4.300437 6 7 8 9 10 6 C 0.000000 7 H 1.084035 0.000000 8 C 1.500718 2.214244 0.000000 9 H 2.134320 2.821137 1.110860 0.000000 10 H 2.161910 2.406638 1.105815 1.770492 0.000000 11 C 2.515324 3.403314 1.540254 2.179021 2.177720 12 H 3.442467 4.300336 2.168781 2.396561 2.589446 13 H 2.933237 3.611825 2.164090 3.059036 2.385236 14 C 2.896441 3.934989 2.592655 3.013797 3.517093 15 H 3.409020 4.330321 3.322837 3.961568 4.103404 16 H 3.861180 4.927404 3.339939 3.488865 4.245059 11 12 13 14 15 11 C 0.000000 12 H 1.105582 0.000000 13 H 1.107542 1.766864 0.000000 14 C 1.541041 2.178466 2.167311 0.000000 15 H 2.167296 2.875693 2.252088 1.107540 0.000000 16 H 2.178463 2.286374 2.876146 1.105584 1.766859 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 -1.411216 0.095199 0.324013 2 1 0 -1.407056 0.106709 1.434811 3 1 0 -2.474602 0.129357 0.022558 4 6 0 -0.668078 1.300780 -0.172444 5 1 0 -1.264022 2.137999 -0.517484 6 6 0 0.669842 1.299916 -0.172321 7 1 0 1.266940 2.136358 -0.517243 8 6 0 1.411287 0.093310 0.324183 9 1 0 1.406798 0.104588 1.434977 10 1 0 2.474805 0.126121 0.023050 11 6 0 0.769737 -1.213414 -0.179073 12 1 0 1.142067 -2.055978 0.432293 13 1 0 1.124927 -1.405488 -1.210381 14 6 0 -0.771304 -1.212539 -0.178722 15 1 0 -1.127161 -1.404884 -1.209747 16 1 0 -1.144306 -2.054296 0.433348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128127 4.6016615 2.5870986 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 146.5043580583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000201 0.000000 -0.000019 Ang= 0.02 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) = -0.177219106254E-02 A.U. after 9 cycles NFock= 8 Conv=0.74D-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 0.000044024 -0.000105541 -0.000047510 2 1 0.000035562 0.000048030 0.000007242 3 1 -0.000004741 -0.000014956 -0.000086520 4 6 -0.000186655 -0.000175860 -0.000031780 5 1 0.000098763 0.000024987 0.000101174 6 6 -0.000187141 0.000175586 -0.000031845 7 1 0.000098883 -0.000024806 0.000101097 8 6 0.000043894 0.000105615 -0.000047608 9 1 0.000035611 -0.000047908 0.000007352 10 1 -0.000004825 0.000014900 -0.000086435 11 6 0.000046145 0.000075886 0.000031867 12 1 -0.000013229 0.000024322 0.000039756 13 1 -0.000019667 0.000005589 -0.000014264 14 6 0.000046296 -0.000075938 0.000032001 15 1 -0.000019826 -0.000005532 -0.000014295 16 1 -0.000013093 -0.000024373 0.000039767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187141 RMS 0.000072460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201387 RMS 0.000042837 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.26D-05 DEPred=-8.81D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.43D-02 DXNew= 5.0454D-01 1.3286D-01 Trust test= 1.43D+00 RLast= 4.43D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00281 0.00308 0.01302 0.01548 0.01878 Eigenvalues --- 0.02784 0.02997 0.03625 0.04597 0.04733 Eigenvalues --- 0.05079 0.05745 0.05800 0.07871 0.08614 Eigenvalues --- 0.08643 0.09272 0.09281 0.09995 0.11782 Eigenvalues --- 0.12525 0.16000 0.16008 0.19539 0.20619 Eigenvalues --- 0.21843 0.27080 0.27262 0.28575 0.30462 Eigenvalues --- 0.31566 0.32468 0.32672 0.32848 0.32879 Eigenvalues --- 0.33011 0.33050 0.33064 0.34013 0.35495 Eigenvalues --- 0.36078 0.56123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.00126974D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81821 -0.81821 Iteration 1 RMS(Cart)= 0.00793378 RMS(Int)= 0.00003181 Iteration 2 RMS(Cart)= 0.00003856 RMS(Int)= 0.00001080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09923 0.00001 -0.00059 0.00034 -0.00026 2.09897 R2 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R3 2.83594 -0.00012 -0.00029 -0.00056 -0.00084 2.83510 R4 2.91067 -0.00004 -0.00022 -0.00011 -0.00033 2.91034 R5 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R6 2.52830 -0.00020 0.00013 -0.00071 -0.00058 2.52772 R7 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R8 2.83595 -0.00012 -0.00029 -0.00056 -0.00085 2.83510 R9 2.09922 0.00001 -0.00059 0.00034 -0.00026 2.09896 R10 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R11 2.91066 -0.00004 -0.00022 -0.00011 -0.00033 2.91032 R12 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R13 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R14 2.91214 -0.00013 0.00021 -0.00088 -0.00067 2.91147 R15 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09293 R16 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 A1 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85012 A2 1.89718 -0.00004 -0.00033 -0.00012 -0.00044 1.89673 A3 1.91093 0.00000 -0.00051 0.00048 -0.00003 1.91090 A4 1.94034 -0.00002 -0.00049 -0.00093 -0.00140 1.93894 A5 1.91427 -0.00001 -0.00026 -0.00064 -0.00088 1.91340 A6 1.94804 0.00005 0.00179 0.00102 0.00278 1.95082 A7 2.04148 0.00000 -0.00096 -0.00029 -0.00124 2.04025 A8 2.08822 0.00001 0.00177 0.00073 0.00246 2.09068 A9 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15225 A10 2.15350 -0.00001 -0.00081 -0.00044 -0.00124 2.15226 A11 2.08818 0.00001 0.00177 0.00073 0.00246 2.09065 A12 2.04150 0.00000 -0.00096 -0.00029 -0.00124 2.04027 A13 1.89723 -0.00004 -0.00033 -0.00012 -0.00044 1.89679 A14 1.94036 -0.00002 -0.00048 -0.00093 -0.00140 1.93896 A15 1.94790 0.00005 0.00179 0.00102 0.00278 1.95068 A16 1.85031 0.00002 -0.00033 0.00017 -0.00017 1.85014 A17 1.91096 0.00000 -0.00051 0.00048 -0.00003 1.91093 A18 1.91430 -0.00001 -0.00026 -0.00063 -0.00088 1.91342 A19 1.90244 0.00001 -0.00054 -0.00016 -0.00069 1.90175 A20 1.89420 0.00003 -0.00023 0.00029 0.00007 1.89427 A21 1.99980 -0.00002 0.00162 0.00062 0.00220 2.00201 A22 1.84913 0.00000 -0.00032 0.00015 -0.00018 1.84894 A23 1.91461 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A24 1.89759 -0.00002 -0.00046 -0.00022 -0.00067 1.89692 A25 1.99985 -0.00002 0.00162 0.00063 0.00221 2.00206 A26 1.89422 0.00003 -0.00023 0.00029 0.00007 1.89429 A27 1.90240 0.00001 -0.00054 -0.00016 -0.00069 1.90172 A28 1.89757 -0.00002 -0.00046 -0.00023 -0.00067 1.89690 A29 1.91460 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A30 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 D1 -1.76984 0.00007 0.00561 0.01031 0.01592 -1.75392 D2 1.37219 0.00004 0.00738 0.00440 0.01178 1.38398 D3 0.26039 0.00006 0.00473 0.00992 0.01465 0.27504 D4 -2.88076 0.00002 0.00650 0.00400 0.01051 -2.87025 D5 2.40391 0.00007 0.00534 0.00916 0.01450 2.41841 D6 -0.73723 0.00004 0.00711 0.00324 0.01036 -0.72687 D7 -1.40403 -0.00003 -0.00719 -0.00393 -0.01112 -1.41515 D8 2.75490 0.00000 -0.00752 -0.00428 -0.01180 2.74310 D9 0.74859 -0.00002 -0.00673 -0.00453 -0.01126 0.73733 D10 2.85569 -0.00004 -0.00635 -0.00405 -0.01040 2.84529 D11 0.73144 -0.00001 -0.00668 -0.00440 -0.01108 0.72036 D12 -1.27487 -0.00003 -0.00589 -0.00464 -0.01054 -1.28541 D13 0.69736 -0.00005 -0.00679 -0.00311 -0.00991 0.68745 D14 -1.42690 -0.00002 -0.00712 -0.00346 -0.01059 -1.43749 D15 2.84998 -0.00004 -0.00633 -0.00371 -0.01005 2.83993 D16 3.14112 0.00004 -0.00189 0.00631 0.00442 -3.13764 D17 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D19 -3.14103 -0.00004 0.00189 -0.00631 -0.00442 3.13774 D20 -1.37202 -0.00004 -0.00738 -0.00439 -0.01177 -1.38379 D21 2.88087 -0.00002 -0.00650 -0.00400 -0.01050 2.87037 D22 0.73739 -0.00004 -0.00710 -0.00324 -0.01035 0.72704 D23 1.77009 -0.00007 -0.00561 -0.01030 -0.01591 1.75418 D24 -0.26020 -0.00006 -0.00473 -0.00991 -0.01464 -0.27485 D25 -2.40368 -0.00007 -0.00533 -0.00915 -0.01449 -2.41817 D26 -2.85087 0.00004 0.00632 0.00368 0.01001 -2.84086 D27 1.42598 0.00002 0.00711 0.00344 0.01055 1.43653 D28 -0.69825 0.00005 0.00678 0.00309 0.00987 -0.68838 D29 -0.74949 0.00002 0.00672 0.00450 0.01123 -0.73826 D30 -2.75582 0.00000 0.00751 0.00426 0.01176 -2.74405 D31 1.40313 0.00003 0.00718 0.00391 0.01109 1.41422 D32 1.27402 0.00003 0.00588 0.00462 0.01050 1.28452 D33 -0.73231 0.00001 0.00667 0.00437 0.01104 -0.72127 D34 -2.85654 0.00004 0.00634 0.00402 0.01036 -2.84618 D35 0.00061 0.00000 0.00001 0.00002 0.00002 0.00064 D36 2.12303 0.00000 0.00047 0.00065 0.00112 2.12415 D37 -2.14545 0.00000 -0.00029 0.00032 0.00003 -2.14542 D38 2.14670 0.00000 0.00030 -0.00028 0.00001 2.14671 D39 -2.01407 0.00000 0.00076 0.00035 0.00110 -2.01297 D40 0.00063 0.00000 0.00001 0.00002 0.00002 0.00065 D41 -2.12176 0.00000 -0.00045 -0.00062 -0.00107 -2.12283 D42 0.00065 0.00000 0.00001 0.00002 0.00002 0.00068 D43 2.01536 0.00000 -0.00075 -0.00032 -0.00106 2.01430 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.029453 0.001800 NO RMS Displacement 0.007929 0.001200 NO Predicted change in Energy=-7.001732D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088664 1.414176 0.318248 2 1 0 0.174819 1.421396 1.425606 3 1 0 0.100760 2.474394 0.004614 4 6 0 1.260697 0.669643 -0.249925 5 1 0 2.076961 1.265623 -0.642137 6 6 0 1.261635 -0.667968 -0.249806 7 1 0 2.078729 -1.262881 -0.641904 8 6 0 0.090576 -1.413999 0.318410 9 1 0 0.176494 -1.420755 1.425786 10 1 0 0.104197 -2.474291 0.005097 11 6 0 -1.248291 -0.771208 -0.089136 12 1 0 -2.044519 -1.143727 0.581428 13 1 0 -1.514674 -1.125984 -1.103930 14 6 0 -1.249460 0.769475 -0.088754 15 1 0 -1.517072 1.124327 -1.103197 16 1 0 -2.045817 1.140449 0.582517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110728 0.000000 3 H 1.105701 1.770172 0.000000 4 C 1.500270 2.133463 2.160409 0.000000 5 H 2.213082 2.813889 2.405158 1.084117 0.000000 6 C 2.456393 2.890262 3.359583 1.337612 2.134820 7 H 3.471150 3.886491 4.277566 2.134824 2.528505 8 C 2.828176 3.045069 3.901048 2.456370 3.471131 9 H 3.044862 2.842151 4.147005 2.890201 3.886477 10 H 3.901087 4.147193 4.948686 3.359590 4.277577 11 C 2.594092 3.021125 3.516058 2.897745 3.938502 12 H 3.341048 3.495419 4.245673 3.860558 4.928354 13 H 3.323506 3.967629 4.098929 3.414130 4.339686 14 C 1.540086 2.178729 2.176824 2.517306 3.408441 15 H 2.164002 3.057055 2.380610 2.941226 3.626239 16 H 2.168127 2.391851 2.592523 3.442041 4.302644 6 7 8 9 10 6 C 0.000000 7 H 1.084115 0.000000 8 C 1.500270 2.213096 0.000000 9 H 2.133501 2.814030 1.110724 0.000000 10 H 2.160426 2.405181 1.105699 1.770176 0.000000 11 C 2.517181 3.408278 1.540077 2.178741 2.176831 12 H 3.442085 4.302547 2.168146 2.392192 2.592208 13 H 2.940612 3.625570 2.163985 3.057189 2.380886 14 C 2.897892 3.938691 2.594039 3.020643 3.516137 15 H 3.414939 4.340661 3.323943 3.967538 4.099619 16 H 3.860358 4.928192 3.340528 3.494213 4.245270 11 12 13 14 15 11 C 0.000000 12 H 1.105624 0.000000 13 H 1.107534 1.766772 0.000000 14 C 1.540684 2.177523 2.166491 0.000000 15 H 2.166476 2.874061 2.250312 1.107533 0.000000 16 H 2.177521 2.284176 2.874531 1.105627 1.766766 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 -1.414053 0.095436 0.318939 2 1 0 -1.421212 0.108062 1.429572 3 1 0 -2.474240 0.129689 0.006837 4 6 0 -0.667936 1.301539 -0.170383 5 1 0 -1.262812 2.142781 -0.507642 6 6 0 0.669675 1.300689 -0.170256 7 1 0 1.265692 2.141168 -0.507394 8 6 0 1.414122 0.093573 0.319114 9 1 0 1.420938 0.105943 1.429748 10 1 0 2.474446 0.126508 0.007348 11 6 0 0.769571 -1.214503 -0.176195 12 1 0 1.140999 -2.053894 0.440141 13 1 0 1.124041 -1.413554 -1.206420 14 6 0 -0.771113 -1.213646 -0.175830 15 1 0 -1.126271 -1.413004 -1.205756 16 1 0 -1.143176 -2.052224 0.441233 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100503 4.6013691 2.5814669 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 146.4776189005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000317 0.000000 -0.000005 Ang= 0.04 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) = -0.177977801766E-02 A.U. after 10 cycles NFock= 9 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 -0.000089615 -0.000154900 -0.000018159 2 1 0.000050288 0.000002767 0.000103393 3 1 -0.000029448 0.000153560 -0.000080847 4 6 -0.000029244 -0.000033168 0.000037540 5 1 0.000093663 0.000069545 -0.000041343 6 6 -0.000028966 0.000033204 0.000037119 7 1 0.000093723 -0.000069408 -0.000041381 8 6 -0.000089963 0.000154659 -0.000017679 9 1 0.000050235 -0.000002587 0.000103376 10 1 -0.000029184 -0.000153820 -0.000080739 11 6 0.000054372 -0.000017507 0.000005374 12 1 -0.000053851 -0.000024867 0.000041338 13 1 0.000003775 -0.000033310 -0.000047653 14 6 0.000054452 0.000017875 0.000005602 15 1 0.000003482 0.000033293 -0.000047497 16 1 -0.000053720 0.000024665 0.000041557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154900 RMS 0.000066815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170022 RMS 0.000042109 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.59D-06 DEPred=-7.00D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.52D-02 DXNew= 5.0454D-01 1.9551D-01 Trust test= 1.08D+00 RLast= 6.52D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00264 0.00280 0.01299 0.01550 0.01876 Eigenvalues --- 0.02781 0.02967 0.03610 0.04613 0.04730 Eigenvalues --- 0.05079 0.05721 0.05792 0.07896 0.08635 Eigenvalues --- 0.08678 0.09294 0.09305 0.10029 0.11803 Eigenvalues --- 0.12649 0.16000 0.16008 0.19594 0.20659 Eigenvalues --- 0.21824 0.27094 0.27302 0.28576 0.30488 Eigenvalues --- 0.32023 0.32468 0.32681 0.32848 0.32889 Eigenvalues --- 0.33011 0.33048 0.33064 0.34498 0.35495 Eigenvalues --- 0.37227 0.56195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.97794701D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06423 -0.00528 -0.05895 Iteration 1 RMS(Cart)= 0.00132841 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R2 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R3 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R4 2.91034 -0.00001 -0.00004 -0.00006 -0.00009 2.91025 R5 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R6 2.52772 0.00006 -0.00003 0.00011 0.00008 2.52780 R7 2.04868 0.00012 0.00000 0.00037 0.00036 2.04904 R8 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R9 2.09896 0.00011 -0.00006 0.00035 0.00029 2.09925 R10 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R11 2.91032 -0.00001 -0.00004 -0.00006 -0.00009 2.91023 R12 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R13 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R14 2.91147 0.00006 -0.00003 0.00017 0.00014 2.91161 R15 2.09293 0.00005 -0.00001 0.00017 0.00016 2.09309 R16 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 A1 1.85012 0.00001 -0.00004 0.00014 0.00011 1.85023 A2 1.89673 -0.00003 -0.00005 -0.00021 -0.00026 1.89647 A3 1.91090 0.00003 -0.00004 0.00042 0.00038 1.91128 A4 1.93894 0.00001 -0.00012 -0.00007 -0.00019 1.93874 A5 1.91340 -0.00004 -0.00007 -0.00048 -0.00055 1.91285 A6 1.95082 0.00002 0.00031 0.00021 0.00051 1.95133 A7 2.04025 0.00001 -0.00015 -0.00005 -0.00020 2.04005 A8 2.09068 -0.00002 0.00029 0.00008 0.00036 2.09104 A9 2.15225 0.00001 -0.00014 -0.00003 -0.00016 2.15209 A10 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A11 2.09065 -0.00002 0.00029 0.00008 0.00036 2.09101 A12 2.04027 0.00001 -0.00015 -0.00005 -0.00020 2.04007 A13 1.89679 -0.00003 -0.00005 -0.00021 -0.00026 1.89653 A14 1.93896 0.00001 -0.00012 -0.00007 -0.00019 1.93877 A15 1.95068 0.00002 0.00031 0.00020 0.00050 1.95119 A16 1.85014 0.00001 -0.00004 0.00014 0.00011 1.85025 A17 1.91093 0.00003 -0.00004 0.00042 0.00038 1.91131 A18 1.91342 -0.00004 -0.00007 -0.00048 -0.00055 1.91287 A19 1.90175 0.00001 -0.00008 0.00006 -0.00003 1.90173 A20 1.89427 -0.00002 -0.00001 -0.00028 -0.00029 1.89399 A21 2.00201 0.00000 0.00026 0.00011 0.00036 2.00237 A22 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84891 A23 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A24 1.89692 0.00002 -0.00008 0.00005 -0.00002 1.89690 A25 2.00206 0.00000 0.00026 0.00011 0.00036 2.00243 A26 1.89429 -0.00002 -0.00001 -0.00027 -0.00028 1.89400 A27 1.90172 0.00001 -0.00008 0.00006 -0.00003 1.90169 A28 1.89690 0.00002 -0.00008 0.00005 -0.00003 1.89687 A29 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91368 A30 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 D1 -1.75392 0.00002 0.00143 0.00090 0.00233 -1.75160 D2 1.38398 0.00003 0.00129 0.00107 0.00236 1.38633 D3 0.27504 0.00002 0.00128 0.00091 0.00219 0.27723 D4 -2.87025 0.00003 0.00114 0.00108 0.00222 -2.86802 D5 2.41841 -0.00001 0.00132 0.00039 0.00170 2.42012 D6 -0.72687 0.00000 0.00118 0.00056 0.00174 -0.72514 D7 -1.41515 0.00001 -0.00123 -0.00067 -0.00191 -1.41706 D8 2.74310 0.00000 -0.00130 -0.00061 -0.00191 2.74119 D9 0.73733 0.00001 -0.00121 -0.00049 -0.00170 0.73564 D10 2.84529 0.00000 -0.00113 -0.00081 -0.00194 2.84335 D11 0.72036 -0.00001 -0.00119 -0.00075 -0.00194 0.71842 D12 -1.28541 0.00000 -0.00110 -0.00063 -0.00173 -1.28713 D13 0.68745 0.00000 -0.00113 -0.00052 -0.00165 0.68580 D14 -1.43749 0.00000 -0.00119 -0.00046 -0.00165 -1.43914 D15 2.83993 0.00000 -0.00110 -0.00034 -0.00144 2.83849 D16 -3.13764 -0.00001 0.00015 -0.00018 -0.00003 -3.13768 D17 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D19 3.13774 0.00001 -0.00015 0.00018 0.00004 3.13777 D20 -1.38379 -0.00003 -0.00129 -0.00106 -0.00235 -1.38614 D21 2.87037 -0.00003 -0.00114 -0.00107 -0.00222 2.86815 D22 0.72704 0.00000 -0.00118 -0.00055 -0.00173 0.72532 D23 1.75418 -0.00002 -0.00143 -0.00089 -0.00232 1.75186 D24 -0.27485 -0.00002 -0.00128 -0.00090 -0.00218 -0.27703 D25 -2.41817 0.00001 -0.00132 -0.00038 -0.00169 -2.41986 D26 -2.84086 0.00000 0.00110 0.00031 0.00141 -2.83945 D27 1.43653 0.00000 0.00119 0.00043 0.00162 1.43815 D28 -0.68838 0.00000 0.00112 0.00049 0.00162 -0.68676 D29 -0.73826 -0.00001 0.00121 0.00046 0.00166 -0.73660 D30 -2.74405 0.00000 0.00130 0.00058 0.00187 -2.74218 D31 1.41422 -0.00001 0.00123 0.00064 0.00187 1.41609 D32 1.28452 0.00000 0.00110 0.00060 0.00170 1.28622 D33 -0.72127 0.00001 0.00119 0.00072 0.00191 -0.71936 D34 -2.84618 0.00000 0.00112 0.00078 0.00191 -2.84427 D35 0.00064 0.00000 0.00000 0.00002 0.00002 0.00066 D36 2.12415 -0.00001 0.00011 -0.00022 -0.00012 2.12403 D37 -2.14542 0.00000 -0.00002 -0.00017 -0.00019 -2.14560 D38 2.14671 0.00000 0.00002 0.00021 0.00023 2.14694 D39 -2.01297 -0.00001 0.00013 -0.00003 0.00010 -2.01287 D40 0.00065 0.00000 0.00000 0.00002 0.00002 0.00068 D41 -2.12283 0.00001 -0.00010 0.00026 0.00016 -2.12267 D42 0.00068 0.00000 0.00000 0.00002 0.00002 0.00070 D43 2.01430 0.00001 -0.00012 0.00007 -0.00005 2.01425 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005383 0.001800 NO RMS Displacement 0.001328 0.001200 NO Predicted change in Energy=-4.298553D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088535 1.414702 0.317594 2 1 0 0.175021 1.424039 1.425064 3 1 0 0.100267 2.474544 0.001765 4 6 0 1.261007 0.669663 -0.249194 5 1 0 2.077921 1.265601 -0.640649 6 6 0 1.261945 -0.667992 -0.249071 7 1 0 2.079689 -1.262865 -0.640407 8 6 0 0.090445 -1.414525 0.317764 9 1 0 0.176689 -1.423383 1.425252 10 1 0 0.103705 -2.474445 0.002267 11 6 0 -1.248449 -0.771246 -0.088731 12 1 0 -2.044428 -1.143789 0.582315 13 1 0 -1.515443 -1.126015 -1.103458 14 6 0 -1.249622 0.769513 -0.088336 15 1 0 -1.517870 1.124372 -1.102698 16 1 0 -2.045715 1.140496 0.583442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110881 0.000000 3 H 1.105961 1.770573 0.000000 4 C 1.500341 2.133445 2.160530 0.000000 5 H 2.213169 2.813059 2.405276 1.084310 0.000000 6 C 2.456749 2.891492 3.359754 1.337656 2.134932 7 H 3.471574 3.887594 4.277700 2.134937 2.528467 8 C 2.829228 3.048067 3.901898 2.456725 3.471555 9 H 3.047853 2.847422 4.150421 2.891429 3.887579 10 H 3.901939 4.150616 4.948990 3.359761 4.277711 11 C 2.594417 3.022767 3.516018 2.898161 3.939302 12 H 3.341480 3.497130 4.246068 3.860818 4.928952 13 H 3.323760 3.969114 4.098300 3.415099 4.341231 14 C 1.540037 2.179080 2.176568 2.517757 3.409354 15 H 2.163807 3.057002 2.379322 2.942343 3.628105 16 H 2.168153 2.391734 2.592927 3.442292 4.303304 6 7 8 9 10 6 C 0.000000 7 H 1.084308 0.000000 8 C 1.500341 2.213184 0.000000 9 H 2.133484 2.813205 1.110877 0.000000 10 H 2.160547 2.405300 1.105959 1.770578 0.000000 11 C 2.517628 3.409185 1.540027 2.179093 2.176577 12 H 3.442338 4.303205 2.168172 2.392086 2.592600 13 H 2.941708 3.627413 2.163790 3.057141 2.379607 14 C 2.898314 3.939499 2.594363 3.022268 3.516101 15 H 3.415936 4.342240 3.324212 3.969020 4.099016 16 H 3.860611 4.928783 3.340942 3.495883 4.245652 11 12 13 14 15 11 C 0.000000 12 H 1.105745 0.000000 13 H 1.107618 1.766909 0.000000 14 C 1.540760 2.177662 2.166600 0.000000 15 H 2.166584 2.874211 2.250388 1.107616 0.000000 16 H 2.177660 2.284285 2.874697 1.105747 1.766903 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 -1.414578 0.095431 0.318157 2 1 0 -1.423852 0.108546 1.428922 3 1 0 -2.474388 0.129442 0.003836 4 6 0 -0.667929 1.301791 -0.169932 5 1 0 -1.262744 2.143596 -0.506515 6 6 0 0.669727 1.300913 -0.169800 7 1 0 1.265722 2.141929 -0.506259 8 6 0 1.414649 0.093504 0.318338 9 1 0 1.423569 0.106352 1.429105 10 1 0 2.474601 0.126155 0.004365 11 6 0 0.769583 -1.214727 -0.175731 12 1 0 1.141018 -2.053818 0.441225 13 1 0 1.124040 -1.414551 -1.205900 14 6 0 -0.771176 -1.213842 -0.175352 15 1 0 -1.126348 -1.413983 -1.205212 16 1 0 -1.143267 -2.052091 0.442356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088526 4.6008544 2.5802365 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 146.4656691485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000000 0.000011 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) = -0.178023372177E-02 A.U. after 9 cycles NFock= 8 Conv=0.21D-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 -0.000017348 -0.000095420 -0.000000841 2 1 0.000019132 -0.000004915 0.000014313 3 1 -0.000002480 0.000051289 -0.000024307 4 6 -0.000050616 -0.000060939 0.000013458 5 1 0.000024795 0.000017110 -0.000001871 6 6 -0.000050480 0.000060940 0.000012969 7 1 0.000024751 -0.000017026 -0.000001886 8 6 -0.000017624 0.000095193 -0.000000311 9 1 0.000019078 0.000005026 0.000014211 10 1 -0.000002414 -0.000051352 -0.000024164 11 6 0.000037875 0.000025066 0.000007914 12 1 -0.000009034 0.000004288 0.000006813 13 1 -0.000002228 -0.000003564 -0.000015793 14 6 0.000037966 -0.000024898 0.000008114 15 1 -0.000002496 0.000003560 -0.000015666 16 1 -0.000008878 -0.000004359 0.000007048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095420 RMS 0.000031025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067949 RMS 0.000016210 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.56D-07 DEPred=-4.30D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00265 0.00280 0.01299 0.01551 0.01876 Eigenvalues --- 0.02780 0.03035 0.03608 0.04597 0.04730 Eigenvalues --- 0.05076 0.05681 0.05790 0.07900 0.08639 Eigenvalues --- 0.08741 0.09218 0.09309 0.09873 0.11806 Eigenvalues --- 0.12416 0.16000 0.16004 0.19602 0.20666 Eigenvalues --- 0.21654 0.27097 0.27432 0.28297 0.30493 Eigenvalues --- 0.31275 0.32468 0.32763 0.32848 0.32945 Eigenvalues --- 0.32970 0.33011 0.33064 0.34544 0.35495 Eigenvalues --- 0.35973 0.58179 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.34750320D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14510 -0.08917 -0.14281 0.08688 Iteration 1 RMS(Cart)= 0.00016769 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R2 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R3 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R4 2.91025 -0.00003 -0.00001 -0.00014 -0.00015 2.91010 R5 2.04905 0.00003 0.00008 0.00004 0.00012 2.04917 R6 2.52780 -0.00007 -0.00003 -0.00008 -0.00011 2.52769 R7 2.04904 0.00003 0.00008 0.00004 0.00012 2.04916 R8 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R9 2.09925 0.00002 0.00009 -0.00003 0.00006 2.09931 R10 2.08996 0.00006 0.00011 0.00011 0.00022 2.09018 R11 2.91023 -0.00003 -0.00001 -0.00014 -0.00015 2.91008 R12 2.08956 0.00001 0.00005 0.00000 0.00005 2.08960 R13 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R14 2.91161 -0.00005 -0.00004 -0.00012 -0.00016 2.91145 R15 2.09309 0.00002 0.00004 0.00002 0.00006 2.09315 R16 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 A1 1.85023 0.00000 0.00004 0.00004 0.00008 1.85031 A2 1.89647 -0.00001 -0.00003 -0.00014 -0.00017 1.89630 A3 1.91128 0.00001 0.00011 0.00007 0.00018 1.91146 A4 1.93874 0.00000 -0.00006 0.00000 -0.00005 1.93869 A5 1.91285 -0.00001 -0.00010 -0.00002 -0.00012 1.91273 A6 1.95133 0.00001 0.00004 0.00004 0.00009 1.95141 A7 2.04005 0.00000 0.00000 -0.00002 -0.00002 2.04003 A8 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A9 2.15209 0.00000 -0.00001 0.00003 0.00002 2.15211 A10 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15212 A11 2.09101 0.00000 0.00000 -0.00001 0.00000 2.09101 A12 2.04007 0.00000 0.00000 -0.00002 -0.00002 2.04005 A13 1.89653 -0.00001 -0.00003 -0.00014 -0.00017 1.89636 A14 1.93877 0.00000 -0.00005 0.00000 -0.00005 1.93872 A15 1.95119 0.00001 0.00004 0.00004 0.00008 1.95127 A16 1.85025 0.00000 0.00004 0.00004 0.00008 1.85033 A17 1.91131 0.00001 0.00011 0.00008 0.00018 1.91150 A18 1.91287 -0.00001 -0.00010 -0.00002 -0.00012 1.91275 A19 1.90173 0.00001 0.00002 0.00003 0.00004 1.90177 A20 1.89399 0.00000 -0.00001 0.00000 -0.00002 1.89397 A21 2.00237 -0.00001 0.00000 0.00000 0.00001 2.00238 A22 1.84891 0.00000 0.00002 0.00001 0.00003 1.84894 A23 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A24 1.89690 0.00001 0.00001 0.00000 0.00001 1.89690 A25 2.00243 -0.00001 0.00000 0.00000 0.00001 2.00244 A26 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A27 1.90169 0.00001 0.00002 0.00002 0.00004 1.90173 A28 1.89687 0.00000 0.00001 0.00000 0.00000 1.89688 A29 1.91368 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A30 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 D1 -1.75160 0.00001 0.00063 -0.00010 0.00053 -1.75107 D2 1.38633 0.00000 0.00022 0.00008 0.00030 1.38664 D3 0.27723 0.00000 0.00063 -0.00014 0.00050 0.27773 D4 -2.86802 0.00000 0.00022 0.00005 0.00027 -2.86776 D5 2.42012 0.00000 0.00049 -0.00013 0.00036 2.42048 D6 -0.72514 -0.00001 0.00008 0.00006 0.00013 -0.72501 D7 -1.41706 0.00001 -0.00013 0.00003 -0.00010 -1.41716 D8 2.74119 0.00001 -0.00014 0.00004 -0.00010 2.74109 D9 0.73564 0.00000 -0.00016 0.00001 -0.00015 0.73549 D10 2.84335 0.00000 -0.00019 -0.00004 -0.00023 2.84312 D11 0.71842 0.00000 -0.00019 -0.00004 -0.00023 0.71819 D12 -1.28713 -0.00001 -0.00021 -0.00006 -0.00027 -1.28741 D13 0.68580 0.00001 -0.00007 -0.00006 -0.00013 0.68566 D14 -1.43914 0.00000 -0.00008 -0.00006 -0.00013 -1.43927 D15 2.83849 0.00000 -0.00010 -0.00008 -0.00018 2.83831 D16 -3.13768 0.00001 0.00044 -0.00020 0.00025 -3.13743 D17 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D19 3.13777 -0.00001 -0.00044 0.00020 -0.00024 3.13753 D20 -1.38614 0.00000 -0.00022 -0.00008 -0.00029 -1.38644 D21 2.86815 0.00000 -0.00022 -0.00004 -0.00026 2.86789 D22 0.72532 0.00001 -0.00008 -0.00005 -0.00012 0.72519 D23 1.75186 -0.00001 -0.00063 0.00011 -0.00052 1.75134 D24 -0.27703 0.00000 -0.00063 0.00015 -0.00049 -0.27752 D25 -2.41986 0.00000 -0.00049 0.00014 -0.00035 -2.42021 D26 -2.83945 0.00000 0.00009 0.00005 0.00014 -2.83931 D27 1.43815 0.00000 0.00007 0.00003 0.00009 1.43825 D28 -0.68676 -0.00001 0.00007 0.00003 0.00010 -0.68667 D29 -0.73660 0.00000 0.00016 -0.00005 0.00011 -0.73649 D30 -2.74218 -0.00001 0.00013 -0.00007 0.00006 -2.74212 D31 1.41609 -0.00001 0.00013 -0.00007 0.00006 1.41615 D32 1.28622 0.00001 0.00021 0.00003 0.00024 1.28646 D33 -0.71936 0.00000 0.00019 0.00001 0.00019 -0.71916 D34 -2.84427 0.00000 0.00018 0.00001 0.00019 -2.84408 D35 0.00066 0.00000 0.00000 0.00002 0.00003 0.00069 D36 2.12403 0.00000 0.00000 0.00002 0.00002 2.12405 D37 -2.14560 0.00000 0.00000 0.00001 0.00002 -2.14559 D38 2.14694 0.00000 0.00000 0.00003 0.00004 2.14698 D39 -2.01287 0.00000 0.00000 0.00003 0.00003 -2.01285 D40 0.00068 0.00000 0.00000 0.00002 0.00003 0.00070 D41 -2.12267 0.00000 0.00001 0.00003 0.00004 -2.12263 D42 0.00070 0.00000 0.00000 0.00002 0.00003 0.00073 D43 2.01425 0.00000 0.00001 0.00002 0.00003 2.01428 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000711 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-4.700253D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 -DE/DX = 0.0 ! ! R2 R(1,3) 1.106 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R4 R(1,14) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0843 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3377 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0843 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5003 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1109 -DE/DX = 0.0 ! ! R10 R(8,10) 1.106 -DE/DX = 0.0001 ! ! R11 R(8,11) 1.54 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1057 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1076 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5408 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.1076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0105 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6597 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.5083 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0819 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.5981 -DE/DX = 0.0 ! ! A6 A(4,1,14) 111.8029 -DE/DX = 0.0 ! ! A7 A(1,4,5) 116.8861 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.8079 -DE/DX = 0.0 ! ! A9 A(5,4,6) 123.3057 -DE/DX = 0.0 ! ! A10 A(4,6,7) 123.3064 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.8058 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.8875 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.6629 -DE/DX = 0.0 ! ! A14 A(6,8,10) 111.0833 -DE/DX = 0.0 ! ! A15 A(6,8,11) 111.7947 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.0113 -DE/DX = 0.0 ! ! A17 A(9,8,11) 109.5102 -DE/DX = 0.0 ! ! A18 A(10,8,11) 109.5995 -DE/DX = 0.0 ! ! A19 A(8,11,12) 108.961 -DE/DX = 0.0 ! ! A20 A(8,11,13) 108.5176 -DE/DX = 0.0 ! ! A21 A(8,11,14) 114.7273 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9346 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6463 -DE/DX = 0.0 ! ! A24 A(13,11,14) 108.6841 -DE/DX = 0.0 ! ! A25 A(1,14,11) 114.7305 -DE/DX = 0.0 ! ! A26 A(1,14,15) 108.5184 -DE/DX = 0.0 ! ! A27 A(1,14,16) 108.9588 -DE/DX = 0.0 ! ! A28 A(11,14,15) 108.6829 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.646 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.934 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -100.3591 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 79.4311 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 15.8841 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.3257 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 138.6624 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -41.5474 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) -81.1914 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 157.0588 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 42.149 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) 162.9122 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 41.1624 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -73.7474 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) 39.2932 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -82.4565 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 162.6337 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -179.7758 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0051 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0003 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 179.7811 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -79.4202 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 164.3329 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) 41.5575 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 100.3744 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -15.8725 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -138.6478 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) -162.6888 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) 82.4 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -39.3485 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -42.2042 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -157.1154 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 81.1361 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 73.6951 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -41.2161 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -162.9646 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 0.0379 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) 121.6981 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -122.9341 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 123.0108 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -115.3291 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0388 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -121.6199 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0403 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 115.4081 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088535 1.414702 0.317594 2 1 0 0.175021 1.424039 1.425064 3 1 0 0.100267 2.474544 0.001765 4 6 0 1.261007 0.669663 -0.249194 5 1 0 2.077921 1.265601 -0.640649 6 6 0 1.261945 -0.667992 -0.249071 7 1 0 2.079689 -1.262865 -0.640407 8 6 0 0.090445 -1.414525 0.317764 9 1 0 0.176689 -1.423383 1.425252 10 1 0 0.103705 -2.474445 0.002267 11 6 0 -1.248449 -0.771246 -0.088731 12 1 0 -2.044428 -1.143789 0.582315 13 1 0 -1.515443 -1.126015 -1.103458 14 6 0 -1.249622 0.769513 -0.088336 15 1 0 -1.517870 1.124372 -1.102698 16 1 0 -2.045715 1.140496 0.583442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110881 0.000000 3 H 1.105961 1.770573 0.000000 4 C 1.500341 2.133445 2.160530 0.000000 5 H 2.213169 2.813059 2.405276 1.084310 0.000000 6 C 2.456749 2.891492 3.359754 1.337656 2.134932 7 H 3.471574 3.887594 4.277700 2.134937 2.528467 8 C 2.829228 3.048067 3.901898 2.456725 3.471555 9 H 3.047853 2.847422 4.150421 2.891429 3.887579 10 H 3.901939 4.150616 4.948990 3.359761 4.277711 11 C 2.594417 3.022767 3.516018 2.898161 3.939302 12 H 3.341480 3.497130 4.246068 3.860818 4.928952 13 H 3.323760 3.969114 4.098300 3.415099 4.341231 14 C 1.540037 2.179080 2.176568 2.517757 3.409354 15 H 2.163807 3.057002 2.379322 2.942343 3.628105 16 H 2.168153 2.391734 2.592927 3.442292 4.303304 6 7 8 9 10 6 C 0.000000 7 H 1.084308 0.000000 8 C 1.500341 2.213184 0.000000 9 H 2.133484 2.813205 1.110877 0.000000 10 H 2.160547 2.405300 1.105959 1.770578 0.000000 11 C 2.517628 3.409185 1.540027 2.179093 2.176577 12 H 3.442338 4.303205 2.168172 2.392086 2.592600 13 H 2.941708 3.627413 2.163790 3.057141 2.379607 14 C 2.898314 3.939499 2.594363 3.022268 3.516101 15 H 3.415936 4.342240 3.324212 3.969020 4.099016 16 H 3.860611 4.928783 3.340942 3.495883 4.245652 11 12 13 14 15 11 C 0.000000 12 H 1.105745 0.000000 13 H 1.107618 1.766909 0.000000 14 C 1.540760 2.177662 2.166600 0.000000 15 H 2.166584 2.874211 2.250388 1.107616 0.000000 16 H 2.177660 2.284285 2.874697 1.105747 1.766903 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 -1.414578 0.095431 0.318157 2 1 0 -1.423852 0.108546 1.428922 3 1 0 -2.474388 0.129442 0.003836 4 6 0 -0.667929 1.301791 -0.169932 5 1 0 -1.262744 2.143596 -0.506515 6 6 0 0.669727 1.300913 -0.169800 7 1 0 1.265722 2.141929 -0.506259 8 6 0 1.414649 0.093504 0.318338 9 1 0 1.423569 0.106352 1.429105 10 1 0 2.474601 0.126155 0.004365 11 6 0 0.769583 -1.214727 -0.175731 12 1 0 1.141018 -2.053818 0.441225 13 1 0 1.124040 -1.414551 -1.205900 14 6 0 -0.771176 -1.213842 -0.175352 15 1 0 -1.126348 -1.413983 -1.205212 16 1 0 -1.143267 -2.052091 0.442356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088526 4.6008544 2.5802365 ********************************************************************** 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 -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254795 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859155 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871309 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156153 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865573 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156163 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865572 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254794 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859150 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871310 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243390 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877797 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871821 0.000000 0.000000 0.000000 14 C 0.000000 4.243394 0.000000 0.000000 15 H 0.000000 0.000000 0.871830 0.000000 16 H 0.000000 0.000000 0.000000 0.877796 Mulliken charges: 1 1 C -0.254795 2 H 0.140845 3 H 0.128691 4 C -0.156153 5 H 0.134427 6 C -0.156163 7 H 0.134428 8 C -0.254794 9 H 0.140850 10 H 0.128690 11 C -0.243390 12 H 0.122203 13 H 0.128179 14 C -0.243394 15 H 0.128170 16 H 0.122204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014741 4 C -0.021726 6 C -0.021734 8 C 0.014746 11 C 0.006993 14 C 0.006981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656691485D+02 E-N=-2.509985729218D+02 KE=-2.116450983887D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RPM6|ZDO|C6H10|JIR15|31-Oct-2017|0 ||# opt pm6 geom=connectivity integral=grid=ultrafine||Title Card Requ ired||0,1|C,0.0885351811,1.4147023964,0.3175941133|H,0.1750208904,1.42 40388794,1.4250639617|H,0.1002673975,2.4745439139,0.0017648502|C,1.261 0066449,0.6696632717,-0.2491944405|H,2.0779212265,1.2656010714,-0.6406 490368|C,1.2619451827,-0.6679921685,-0.2490707158|H,2.0796893283,-1.26 28649822,-0.6404069615|C,0.0904453608,-1.4145250066,0.3177635743|H,0.1 766887556,-1.4233830051,1.4252520925|H,0.1037049879,-2.4744449856,0.00 22667467|C,-1.2484494348,-0.7712464129,-0.0887306739|H,-2.0444281847,- 1.1437891921,0.5823146619|H,-1.515443246,-1.1260148221,-1.1034575253|C ,-1.2496216565,0.7695127331,-0.0883359106|H,-1.5178698702,1.1243717819 ,-1.1026982777|H,-2.0457145634,1.1404955273,0.5834415414||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=2.132e-009|RMSF=3.102e-005|D ipole=-0.177938,-0.0000654,0.0979014|PG=C01 [X(C6H10)]||@ Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 13:46:23 2017.