Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5064. 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 05-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\Diels Alder part\BICYCLOOPT_2.chk Default route: MaxDisk=10GB --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=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 0.67194 0.00059 -1.45402 C -0.67217 -0.0014 -1.45391 C -1.28284 -0.00198 -0.0816 C -0.76075 -1.23968 0.66122 C 0.76467 -1.23763 0.66077 C 1.2828 0.00196 -0.08185 H -1.31507 -0.00235 -2.33723 H 1.3147 0.00101 -2.33743 H -1.1496 -1.23222 1.71073 H -1.14765 -2.16333 0.16211 H 1.15416 -1.22981 1.70997 H 1.15371 -2.15985 0.16064 H 2.39956 0.00389 -0.11834 H -2.39962 -0.00382 -0.11816 C 0.76087 1.24002 0.66047 H 1.14977 1.23293 1.70996 H 1.14783 2.16338 0.16085 C -0.76455 1.23801 0.6602 H -1.1539 1.23089 1.70952 H -1.15367 2.15993 0.15968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3441 estimate D2E/DX2 ! ! R2 R(1,6) 1.502 estimate D2E/DX2 ! ! R3 R(1,8) 1.0925 estimate D2E/DX2 ! ! R4 R(2,3) 1.502 estimate D2E/DX2 ! ! R5 R(2,7) 1.0925 estimate D2E/DX2 ! ! R6 R(3,4) 1.535 estimate D2E/DX2 ! ! R7 R(3,14) 1.1174 estimate D2E/DX2 ! ! R8 R(3,18) 1.5351 estimate D2E/DX2 ! ! R9 R(4,5) 1.5254 estimate D2E/DX2 ! ! R10 R(4,9) 1.1193 estimate D2E/DX2 ! ! R11 R(4,10) 1.1189 estimate D2E/DX2 ! ! R12 R(5,6) 1.5351 estimate D2E/DX2 ! ! R13 R(5,11) 1.1192 estimate D2E/DX2 ! ! R14 R(5,12) 1.1189 estimate D2E/DX2 ! ! R15 R(6,13) 1.1174 estimate D2E/DX2 ! ! R16 R(6,15) 1.535 estimate D2E/DX2 ! ! R17 R(15,16) 1.1193 estimate D2E/DX2 ! ! R18 R(15,17) 1.1189 estimate D2E/DX2 ! ! R19 R(15,18) 1.5254 estimate D2E/DX2 ! ! R20 R(18,19) 1.1192 estimate D2E/DX2 ! ! R21 R(18,20) 1.1189 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.9928 estimate D2E/DX2 ! ! A2 A(2,1,8) 126.0439 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9633 estimate D2E/DX2 ! ! A4 A(1,2,3) 113.9932 estimate D2E/DX2 ! ! A5 A(1,2,7) 126.043 estimate D2E/DX2 ! ! A6 A(3,2,7) 119.9638 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.7074 estimate D2E/DX2 ! ! A8 A(2,3,14) 112.1131 estimate D2E/DX2 ! ! A9 A(2,3,18) 107.6928 estimate D2E/DX2 ! ! A10 A(4,3,14) 110.76 estimate D2E/DX2 ! ! A11 A(4,3,18) 107.6163 estimate D2E/DX2 ! ! A12 A(14,3,18) 110.768 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.8095 estimate D2E/DX2 ! ! A14 A(3,4,9) 109.2824 estimate D2E/DX2 ! ! A15 A(3,4,10) 109.399 estimate D2E/DX2 ! ! A16 A(5,4,9) 110.3459 estimate D2E/DX2 ! ! A17 A(5,4,10) 110.2896 estimate D2E/DX2 ! ! A18 A(9,4,10) 107.6763 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.8009 estimate D2E/DX2 ! ! A20 A(4,5,11) 110.3496 estimate D2E/DX2 ! ! A21 A(4,5,12) 110.2872 estimate D2E/DX2 ! ! A22 A(6,5,11) 109.2929 estimate D2E/DX2 ! ! A23 A(6,5,12) 109.3881 estimate D2E/DX2 ! ! A24 A(11,5,12) 107.6844 estimate D2E/DX2 ! ! A25 A(1,6,5) 107.6943 estimate D2E/DX2 ! ! A26 A(1,6,13) 112.1259 estimate D2E/DX2 ! ! A27 A(1,6,15) 107.7124 estimate D2E/DX2 ! ! A28 A(5,6,13) 110.7655 estimate D2E/DX2 ! ! A29 A(5,6,15) 107.613 estimate D2E/DX2 ! ! A30 A(13,6,15) 110.7464 estimate D2E/DX2 ! ! A31 A(6,15,16) 109.2804 estimate D2E/DX2 ! ! A32 A(6,15,17) 109.3941 estimate D2E/DX2 ! ! A33 A(6,15,18) 109.8082 estimate D2E/DX2 ! ! A34 A(16,15,17) 107.6835 estimate D2E/DX2 ! ! A35 A(16,15,18) 110.3416 estimate D2E/DX2 ! ! A36 A(17,15,18) 110.295 estimate D2E/DX2 ! ! A37 A(3,18,15) 109.8023 estimate D2E/DX2 ! ! A38 A(3,18,19) 109.296 estimate D2E/DX2 ! ! A39 A(3,18,20) 109.3895 estimate D2E/DX2 ! ! A40 A(15,18,19) 110.3476 estimate D2E/DX2 ! ! A41 A(15,18,20) 110.2896 estimate D2E/DX2 ! ! A42 A(19,18,20) 107.678 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0062 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 179.9809 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9788 estimate D2E/DX2 ! ! D4 D(8,1,2,7) -0.0341 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 57.9133 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9834 estimate D2E/DX2 ! ! D7 D(2,1,6,15) -57.8917 estimate D2E/DX2 ! ! D8 D(8,1,6,5) -122.0728 estimate D2E/DX2 ! ! D9 D(8,1,6,13) 0.0306 estimate D2E/DX2 ! ! D10 D(8,1,6,15) 122.1223 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -57.8932 estimate D2E/DX2 ! ! D12 D(1,2,3,14) -179.9904 estimate D2E/DX2 ! ! D13 D(1,2,3,18) 57.9123 estimate D2E/DX2 ! ! D14 D(7,2,3,4) 122.1188 estimate D2E/DX2 ! ! D15 D(7,2,3,14) 0.0217 estimate D2E/DX2 ! ! D16 D(7,2,3,18) -122.0757 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 55.3245 estimate D2E/DX2 ! ! D18 D(2,3,4,9) 176.4918 estimate D2E/DX2 ! ! D19 D(2,3,4,10) -65.8471 estimate D2E/DX2 ! ! D20 D(14,3,4,5) 178.2552 estimate D2E/DX2 ! ! D21 D(14,3,4,9) -60.5775 estimate D2E/DX2 ! ! D22 D(14,3,4,10) 57.0836 estimate D2E/DX2 ! ! D23 D(18,3,4,5) -60.5313 estimate D2E/DX2 ! ! D24 D(18,3,4,9) 60.636 estimate D2E/DX2 ! ! D25 D(18,3,4,10) 178.2971 estimate D2E/DX2 ! ! D26 D(2,3,18,15) -55.3721 estimate D2E/DX2 ! ! D27 D(2,3,18,19) -176.5455 estimate D2E/DX2 ! ! D28 D(2,3,18,20) 65.7889 estimate D2E/DX2 ! ! D29 D(4,3,18,15) 60.4933 estimate D2E/DX2 ! ! D30 D(4,3,18,19) -60.6801 estimate D2E/DX2 ! ! D31 D(4,3,18,20) -178.3457 estimate D2E/DX2 ! ! D32 D(14,3,18,15) -178.2982 estimate D2E/DX2 ! ! D33 D(14,3,18,19) 60.5284 estimate D2E/DX2 ! ! D34 D(14,3,18,20) -57.1372 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 0.0273 estimate D2E/DX2 ! ! D36 D(3,4,5,11) 120.5628 estimate D2E/DX2 ! ! D37 D(3,4,5,12) -120.5866 estimate D2E/DX2 ! ! D38 D(9,4,5,6) -120.4983 estimate D2E/DX2 ! ! D39 D(9,4,5,11) 0.0372 estimate D2E/DX2 ! ! D40 D(9,4,5,12) 118.8877 estimate D2E/DX2 ! ! D41 D(10,4,5,6) 120.662 estimate D2E/DX2 ! ! D42 D(10,4,5,11) -118.8026 estimate D2E/DX2 ! ! D43 D(10,4,5,12) 0.048 estimate D2E/DX2 ! ! D44 D(4,5,6,1) -55.3696 estimate D2E/DX2 ! ! D45 D(4,5,6,13) -178.311 estimate D2E/DX2 ! ! D46 D(4,5,6,15) 60.5007 estimate D2E/DX2 ! ! D47 D(11,5,6,1) -176.5426 estimate D2E/DX2 ! ! D48 D(11,5,6,13) 60.5159 estimate D2E/DX2 ! ! D49 D(11,5,6,15) -60.6723 estimate D2E/DX2 ! ! D50 D(12,5,6,1) 65.7867 estimate D2E/DX2 ! ! D51 D(12,5,6,13) -57.1547 estimate D2E/DX2 ! ! D52 D(12,5,6,15) -178.3429 estimate D2E/DX2 ! ! D53 D(1,6,15,16) 176.4796 estimate D2E/DX2 ! ! D54 D(1,6,15,17) -65.8545 estimate D2E/DX2 ! ! D55 D(1,6,15,18) 55.3198 estimate D2E/DX2 ! ! D56 D(5,6,15,16) 60.6211 estimate D2E/DX2 ! ! D57 D(5,6,15,17) 178.287 estimate D2E/DX2 ! ! D58 D(5,6,15,18) -60.5387 estimate D2E/DX2 ! ! D59 D(13,6,15,16) -60.5791 estimate D2E/DX2 ! ! D60 D(13,6,15,17) 57.0868 estimate D2E/DX2 ! ! D61 D(13,6,15,18) 178.2611 estimate D2E/DX2 ! ! D62 D(6,15,18,3) 0.0351 estimate D2E/DX2 ! ! D63 D(6,15,18,19) 120.574 estimate D2E/DX2 ! ! D64 D(6,15,18,20) -120.5831 estimate D2E/DX2 ! ! D65 D(16,15,18,3) -120.4845 estimate D2E/DX2 ! ! D66 D(16,15,18,19) 0.0544 estimate D2E/DX2 ! ! D67 D(16,15,18,20) 118.8974 estimate D2E/DX2 ! ! D68 D(17,15,18,3) 120.6661 estimate D2E/DX2 ! ! D69 D(17,15,18,19) -118.7949 estimate D2E/DX2 ! ! D70 D(17,15,18,20) 0.048 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 120 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671941 0.000591 -1.454018 2 6 0 -0.672173 -0.001395 -1.453908 3 6 0 -1.282837 -0.001983 -0.081595 4 6 0 -0.760750 -1.239679 0.661217 5 6 0 0.764666 -1.237630 0.660765 6 6 0 1.282798 0.001956 -0.081847 7 1 0 -1.315069 -0.002348 -2.337232 8 1 0 1.314699 0.001012 -2.337426 9 1 0 -1.149599 -1.232221 1.710725 10 1 0 -1.147651 -2.163329 0.162114 11 1 0 1.154163 -1.229808 1.709968 12 1 0 1.153713 -2.159846 0.160644 13 1 0 2.399564 0.003894 -0.118340 14 1 0 -2.399616 -0.003815 -0.118164 15 6 0 0.760867 1.240021 0.660467 16 1 0 1.149767 1.232925 1.709964 17 1 0 1.147834 2.163377 0.160846 18 6 0 -0.764552 1.238011 0.660203 19 1 0 -1.153903 1.230887 1.709520 20 1 0 -1.153665 2.159925 0.159675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344115 0.000000 3 C 2.388453 1.502050 0.000000 4 C 2.839911 2.452539 1.535004 0.000000 5 C 2.452365 2.839828 2.504035 1.525417 0.000000 6 C 1.501999 2.388404 2.565638 2.503975 1.535092 7 H 2.174462 1.092510 2.255867 3.290738 3.852169 8 H 1.092496 2.174459 3.440345 3.852098 3.290277 9 H 3.854015 3.428961 2.177992 1.119253 2.183313 10 H 3.256585 2.740723 2.179240 1.118895 2.182322 11 H 3.428881 3.854168 3.264387 2.183316 1.119194 12 H 2.739840 3.255695 3.263714 2.182304 1.118911 13 H 2.183742 3.349528 3.682589 3.484504 2.195741 14 H 3.349476 2.183639 1.117379 2.195604 3.484496 15 C 2.452579 2.839947 2.503988 2.909335 2.477654 16 H 3.428957 3.853972 3.263778 3.296015 2.711598 17 H 2.740785 3.256700 3.264311 3.933682 3.458842 18 C 2.839833 2.452372 1.535079 2.477693 2.909864 19 H 3.854258 3.428974 2.178230 2.712417 3.297631 20 H 3.255697 2.739852 2.179161 3.458791 3.933760 6 7 8 9 10 6 C 0.000000 7 H 3.440304 0.000000 8 H 2.255805 2.629770 0.000000 9 H 3.263903 4.233902 4.897056 0.000000 10 H 3.264209 3.308262 4.122528 1.806976 0.000000 11 H 2.178162 4.897305 4.233449 2.303763 2.926715 12 H 2.179186 4.121780 3.306898 2.927198 2.301367 13 H 1.117364 4.326895 2.470078 4.179715 4.166323 14 H 3.682598 2.469920 4.326810 2.533053 2.511866 15 C 1.535007 3.852167 3.290780 3.296195 3.933648 16 H 2.177974 4.897051 4.233932 3.371058 4.382751 17 H 2.179187 4.122699 3.308327 4.382968 4.897922 18 C 2.504019 3.290315 3.852172 2.711808 3.458897 19 H 3.264472 4.233562 4.897383 2.463112 3.730309 20 H 3.263666 3.306965 4.121801 3.729937 4.323259 11 12 13 14 15 11 H 0.000000 12 H 1.807035 0.000000 13 H 2.532934 2.512319 0.000000 14 H 4.180248 4.165615 4.799186 0.000000 15 C 2.712230 3.458793 2.195422 3.484544 0.000000 16 H 2.462737 3.729786 2.532826 4.179677 1.119258 17 H 3.730084 4.323227 2.511601 4.166410 1.118906 18 C 3.297515 3.933794 3.484366 2.195774 1.525420 19 H 3.373750 4.384196 4.180157 2.533124 2.183332 20 H 4.384036 4.897389 4.165477 2.512242 2.182304 16 17 18 19 20 16 H 0.000000 17 H 1.807073 0.000000 18 C 2.183264 2.182402 0.000000 19 H 2.303671 2.926760 1.119246 0.000000 20 H 2.927204 2.301502 1.118867 1.806967 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 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 -0.671941 0.000590 1.454018 2 6 0 0.672173 -0.001394 1.453908 3 6 0 1.282837 -0.001981 0.081595 4 6 0 0.760752 -1.239678 -0.661217 5 6 0 -0.764664 -1.237632 -0.660765 6 6 0 -1.282798 0.001953 0.081847 7 1 0 1.315069 -0.002346 2.337232 8 1 0 -1.314699 0.001009 2.337426 9 1 0 1.149601 -1.232219 -1.710725 10 1 0 1.147655 -2.163327 -0.162114 11 1 0 -1.154161 -1.229810 -1.709968 12 1 0 -1.153709 -2.159848 -0.160644 13 1 0 -2.399564 0.003889 0.118340 14 1 0 2.399616 -0.003810 0.118164 15 6 0 -0.760869 1.240019 -0.660467 16 1 0 -1.149769 1.232923 -1.709964 17 1 0 -1.147838 2.163375 -0.160846 18 6 0 0.764550 1.238012 -0.660203 19 1 0 1.153901 1.230889 -1.709520 20 1 0 1.153661 2.159927 -0.159675 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6139894 2.5427201 2.4938264 Standard basis: VSTO-6G (5D, 7F) There are 44 symmetry adapted cartesian basis functions of A symmetry. There are 44 symmetry adapted basis functions of A symmetry. 44 basis functions, 264 primitive gaussians, 44 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 226.7384787235 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= 44 RedAO= F EigKep= 0.00D+00 NBF= 44 NBsUse= 44 1.00D-04 EigRej= 0.00D+00 NBFU= 44 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901943. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.470971646487E-02 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9998 ********************************************************************** 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (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 -- -1.50690 -1.16950 -1.15224 -1.15056 -0.84893 Alpha occ. eigenvalues -- -0.83688 -0.81524 -0.64773 -0.61448 -0.60582 Alpha occ. eigenvalues -- -0.56740 -0.51012 -0.48293 -0.48044 -0.47808 Alpha occ. eigenvalues -- -0.47763 -0.47149 -0.44720 -0.40437 -0.39685 Alpha occ. eigenvalues -- -0.39043 -0.35705 Alpha virt. eigenvalues -- 0.04953 0.13192 0.13902 0.14074 0.15501 Alpha virt. eigenvalues -- 0.15570 0.15750 0.16339 0.16462 0.16619 Alpha virt. eigenvalues -- 0.16752 0.17242 0.18211 0.18269 0.18483 Alpha virt. eigenvalues -- 0.18983 0.19208 0.19219 0.19369 0.19615 Alpha virt. eigenvalues -- 0.21031 0.22517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166884 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166902 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.082862 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150040 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150041 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.082880 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 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 0.868042 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.868043 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.920624 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.918448 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.920604 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.918449 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.903987 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.903981 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.150051 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.920620 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.918439 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150040 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 C 0.000000 0.000000 16 H 0.000000 0.000000 17 H 0.000000 0.000000 18 C 0.000000 0.000000 19 H 0.920610 0.000000 20 H 0.000000 0.918453 Mulliken charges: 1 1 C -0.166884 2 C -0.166902 3 C -0.082862 4 C -0.150040 5 C -0.150041 6 C -0.082880 7 H 0.131958 8 H 0.131957 9 H 0.079376 10 H 0.081552 11 H 0.079396 12 H 0.081551 13 H 0.096013 14 H 0.096019 15 C -0.150051 16 H 0.079380 17 H 0.081561 18 C -0.150040 19 H 0.079390 20 H 0.081547 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034927 2 C -0.034944 3 C 0.013157 4 C 0.010888 5 C 0.010906 6 C 0.013133 15 C 0.010890 18 C 0.010897 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2313 Tot= 0.2313 N-N= 2.267384787235D+02 E-N=-3.950858813649D+02 KE=-2.877599130271D+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 0.000031857 0.000001388 -0.000049381 2 6 -0.000041645 0.000000467 -0.000040485 3 6 -0.000058009 0.000032686 -0.000009093 4 6 -0.000042703 0.000017293 0.000042310 5 6 0.000041328 0.000043011 -0.000028791 6 6 0.000073031 -0.000032333 0.000046809 7 1 -0.000003997 -0.000011962 0.000017745 8 1 0.000008431 0.000012914 0.000007347 9 1 -0.000009543 -0.000009544 -0.000007059 10 1 -0.000024668 -0.000009491 -0.000009354 11 1 0.000021313 -0.000005704 0.000011211 12 1 0.000026309 -0.000009833 0.000009131 13 1 0.000016810 -0.000021240 -0.000014998 14 1 -0.000004318 0.000009320 0.000009909 15 6 0.000025865 -0.000019567 0.000031869 16 1 0.000015364 0.000019567 -0.000013248 17 1 0.000013782 0.000007762 0.000004561 18 6 -0.000045556 -0.000051662 0.000017199 19 1 -0.000011568 -0.000004315 -0.000016054 20 1 -0.000032084 0.000031244 -0.000009626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073031 RMS 0.000026872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101947 RMS 0.000017767 Search for a local minimum. Step number 1 out of a maximum of 120 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 --- 0.00439 0.00649 0.01306 0.01734 0.01955 Eigenvalues --- 0.01972 0.02129 0.03307 0.03661 0.04313 Eigenvalues --- 0.04510 0.04782 0.04993 0.05103 0.05163 Eigenvalues --- 0.05168 0.05429 0.07542 0.07644 0.07841 Eigenvalues --- 0.07842 0.07843 0.07843 0.07934 0.08679 Eigenvalues --- 0.08910 0.09591 0.11332 0.13009 0.16000 Eigenvalues --- 0.16000 0.17349 0.18601 0.25768 0.26510 Eigenvalues --- 0.26900 0.27548 0.28964 0.29154 0.29176 Eigenvalues --- 0.31602 0.31639 0.31640 0.31640 0.31646 Eigenvalues --- 0.31675 0.31675 0.31676 0.31679 0.31831 Eigenvalues --- 0.31833 0.34524 0.34526 0.50811 RFO step: Lambda=-2.17109299D-07 EMin= 4.39221206D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017455 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54001 0.00008 0.00000 0.00014 0.00014 2.54015 R2 2.83837 0.00005 0.00000 0.00017 0.00017 2.83854 R3 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R4 2.83846 0.00004 0.00000 0.00010 0.00010 2.83856 R5 2.06454 -0.00001 0.00000 -0.00003 -0.00003 2.06451 R6 2.90074 0.00002 0.00000 0.00006 0.00006 2.90080 R7 2.11154 0.00000 0.00000 0.00001 0.00001 2.11155 R8 2.90088 -0.00002 0.00000 -0.00008 -0.00008 2.90080 R9 2.88262 0.00010 0.00000 0.00034 0.00034 2.88296 R10 2.11508 0.00000 0.00000 -0.00001 -0.00001 2.11507 R11 2.11440 0.00002 0.00000 0.00006 0.00006 2.11447 R12 2.90090 -0.00002 0.00000 -0.00006 -0.00006 2.90084 R13 2.11497 0.00002 0.00000 0.00006 0.00006 2.11503 R14 2.11443 0.00001 0.00000 0.00004 0.00004 2.11448 R15 2.11151 0.00002 0.00000 0.00005 0.00005 2.11157 R16 2.90074 0.00003 0.00000 0.00011 0.00011 2.90085 R17 2.11509 -0.00001 0.00000 -0.00002 -0.00002 2.11507 R18 2.11443 0.00001 0.00000 0.00003 0.00003 2.11445 R19 2.88263 0.00009 0.00000 0.00032 0.00032 2.88295 R20 2.11507 -0.00001 0.00000 -0.00003 -0.00003 2.11503 R21 2.11435 0.00004 0.00000 0.00013 0.00013 2.11448 A1 1.98955 0.00000 0.00000 0.00008 0.00008 1.98963 A2 2.19988 0.00001 0.00000 0.00003 0.00003 2.19991 A3 2.09375 -0.00001 0.00000 -0.00011 -0.00011 2.09364 A4 1.98956 0.00000 0.00000 0.00007 0.00007 1.98963 A5 2.19987 0.00001 0.00000 0.00005 0.00005 2.19992 A6 2.09376 -0.00002 0.00000 -0.00012 -0.00012 2.09364 A7 1.87985 0.00000 0.00000 -0.00005 -0.00005 1.87980 A8 1.95674 0.00000 0.00000 0.00014 0.00014 1.95688 A9 1.87959 0.00001 0.00000 0.00006 0.00006 1.87966 A10 1.93313 0.00001 0.00000 0.00006 0.00006 1.93319 A11 1.87826 -0.00002 0.00000 -0.00018 -0.00018 1.87808 A12 1.93327 0.00000 0.00000 -0.00005 -0.00005 1.93322 A13 1.91654 0.00000 0.00000 0.00002 0.00002 1.91656 A14 1.90734 0.00000 0.00000 0.00002 0.00002 1.90735 A15 1.90937 -0.00001 0.00000 -0.00015 -0.00015 1.90922 A16 1.92590 0.00001 0.00000 0.00010 0.00010 1.92600 A17 1.92492 0.00001 0.00000 0.00011 0.00011 1.92503 A18 1.87931 -0.00001 0.00000 -0.00011 -0.00011 1.87920 A19 1.91639 0.00001 0.00000 0.00009 0.00009 1.91647 A20 1.92596 0.00001 0.00000 0.00007 0.00007 1.92603 A21 1.92488 0.00001 0.00000 0.00017 0.00017 1.92504 A22 1.90752 -0.00001 0.00000 -0.00010 -0.00010 1.90742 A23 1.90918 -0.00001 0.00000 -0.00004 -0.00004 1.90915 A24 1.87945 -0.00001 0.00000 -0.00020 -0.00020 1.87925 A25 1.87962 0.00001 0.00000 0.00003 0.00003 1.87965 A26 1.95697 0.00000 0.00000 -0.00004 -0.00004 1.95692 A27 1.87994 -0.00001 0.00000 -0.00013 -0.00013 1.87981 A28 1.93322 0.00000 0.00000 0.00000 0.00000 1.93322 A29 1.87820 -0.00002 0.00000 -0.00015 -0.00015 1.87806 A30 1.93289 0.00002 0.00000 0.00028 0.00028 1.93316 A31 1.90730 0.00000 0.00000 0.00005 0.00005 1.90735 A32 1.90929 0.00000 0.00000 -0.00006 -0.00006 1.90922 A33 1.91651 0.00000 0.00000 0.00004 0.00004 1.91656 A34 1.87943 -0.00001 0.00000 -0.00020 -0.00020 1.87923 A35 1.92582 0.00001 0.00000 0.00016 0.00016 1.92598 A36 1.92501 0.00000 0.00000 0.00002 0.00002 1.92503 A37 1.91641 0.00001 0.00000 0.00007 0.00007 1.91648 A38 1.90757 -0.00001 0.00000 -0.00015 -0.00015 1.90743 A39 1.90921 -0.00001 0.00000 -0.00005 -0.00005 1.90915 A40 1.92593 0.00001 0.00000 0.00009 0.00009 1.92602 A41 1.92492 0.00001 0.00000 0.00015 0.00015 1.92507 A42 1.87934 0.00000 0.00000 -0.00011 -0.00011 1.87922 D1 -0.00011 0.00001 0.00000 0.00019 0.00019 0.00008 D2 3.14126 0.00001 0.00000 0.00025 0.00025 3.14150 D3 3.14122 0.00001 0.00000 0.00026 0.00026 3.14148 D4 -0.00060 0.00001 0.00000 0.00032 0.00032 -0.00028 D5 1.01078 -0.00001 0.00000 -0.00025 -0.00025 1.01052 D6 -3.14130 -0.00001 0.00000 -0.00026 -0.00026 -3.14157 D7 -1.01040 0.00001 0.00000 -0.00003 -0.00003 -1.01044 D8 -2.13057 -0.00001 0.00000 -0.00032 -0.00032 -2.13089 D9 0.00053 -0.00001 0.00000 -0.00033 -0.00033 0.00020 D10 2.13144 0.00001 0.00000 -0.00010 -0.00010 2.13133 D11 -1.01043 0.00001 0.00000 -0.00003 -0.00003 -1.01046 D12 -3.14143 0.00000 0.00000 -0.00016 -0.00016 -3.14159 D13 1.01076 -0.00001 0.00000 -0.00023 -0.00023 1.01053 D14 2.13138 0.00001 0.00000 -0.00009 -0.00009 2.13129 D15 0.00038 0.00000 0.00000 -0.00022 -0.00022 0.00016 D16 -2.13062 -0.00001 0.00000 -0.00028 -0.00028 -2.13091 D17 0.96560 -0.00001 0.00000 -0.00006 -0.00006 0.96554 D18 3.08036 0.00000 0.00000 0.00009 0.00009 3.08045 D19 -1.14925 -0.00001 0.00000 -0.00012 -0.00012 -1.14937 D20 3.11114 0.00000 0.00000 0.00012 0.00012 3.11126 D21 -1.05728 0.00001 0.00000 0.00026 0.00026 -1.05702 D22 0.99630 0.00000 0.00000 0.00005 0.00005 0.99635 D23 -1.05647 -0.00001 0.00000 -0.00002 -0.00002 -1.05649 D24 1.05830 0.00000 0.00000 0.00013 0.00013 1.05842 D25 3.11187 -0.00001 0.00000 -0.00008 -0.00008 3.11179 D26 -0.96643 0.00000 0.00000 0.00022 0.00022 -0.96621 D27 -3.08130 0.00000 0.00000 0.00016 0.00016 -3.08114 D28 1.14823 0.00001 0.00000 0.00041 0.00041 1.14864 D29 1.05581 0.00000 0.00000 0.00010 0.00010 1.05591 D30 -1.05907 -0.00001 0.00000 0.00004 0.00004 -1.05902 D31 -3.11272 0.00001 0.00000 0.00030 0.00030 -3.11242 D32 -3.11189 0.00000 0.00000 0.00004 0.00004 -3.11185 D33 1.05642 -0.00001 0.00000 -0.00002 -0.00002 1.05640 D34 -0.99723 0.00001 0.00000 0.00023 0.00023 -0.99700 D35 0.00048 0.00000 0.00000 -0.00003 -0.00003 0.00045 D36 2.10422 0.00000 0.00000 -0.00005 -0.00005 2.10417 D37 -2.10463 0.00000 0.00000 -0.00015 -0.00015 -2.10478 D38 -2.10309 0.00000 0.00000 -0.00013 -0.00013 -2.10322 D39 0.00065 0.00000 0.00000 -0.00015 -0.00015 0.00050 D40 2.07498 0.00000 0.00000 -0.00024 -0.00024 2.07474 D41 2.10595 -0.00001 0.00000 -0.00013 -0.00013 2.10582 D42 -2.07350 0.00000 0.00000 -0.00015 -0.00015 -2.07364 D43 0.00084 -0.00001 0.00000 -0.00025 -0.00025 0.00059 D44 -0.96638 0.00001 0.00000 0.00018 0.00018 -0.96620 D45 -3.11211 0.00001 0.00000 0.00022 0.00022 -3.11190 D46 1.05594 -0.00001 0.00000 -0.00003 -0.00003 1.05591 D47 -3.08125 0.00000 0.00000 0.00011 0.00011 -3.08114 D48 1.05620 0.00000 0.00000 0.00014 0.00014 1.05635 D49 -1.05893 -0.00002 0.00000 -0.00010 -0.00010 -1.05903 D50 1.14820 0.00002 0.00000 0.00042 0.00042 1.14862 D51 -0.99754 0.00002 0.00000 0.00046 0.00046 -0.99708 D52 -3.11267 0.00000 0.00000 0.00021 0.00021 -3.11246 D53 3.08015 0.00001 0.00000 0.00025 0.00025 3.08040 D54 -1.14938 -0.00001 0.00000 -0.00001 -0.00001 -1.14939 D55 0.96551 -0.00001 0.00000 0.00000 0.00000 0.96551 D56 1.05804 0.00001 0.00000 0.00036 0.00036 1.05840 D57 3.11170 0.00000 0.00000 0.00010 0.00010 3.11180 D58 -1.05660 0.00000 0.00000 0.00011 0.00011 -1.05649 D59 -1.05730 0.00001 0.00000 0.00029 0.00029 -1.05702 D60 0.99635 -0.00001 0.00000 0.00003 0.00003 0.99638 D61 3.11124 0.00000 0.00000 0.00004 0.00004 3.11128 D62 0.00061 0.00000 0.00000 -0.00014 -0.00014 0.00047 D63 2.10441 0.00000 0.00000 -0.00023 -0.00023 2.10419 D64 -2.10457 0.00000 0.00000 -0.00021 -0.00021 -2.10479 D65 -2.10285 -0.00001 0.00000 -0.00033 -0.00033 -2.10318 D66 0.00095 -0.00001 0.00000 -0.00041 -0.00041 0.00054 D67 2.07515 0.00000 0.00000 -0.00040 -0.00040 2.07475 D68 2.10602 0.00000 0.00000 -0.00018 -0.00018 2.10584 D69 -2.07336 0.00000 0.00000 -0.00026 -0.00026 -2.07363 D70 0.00084 0.00000 0.00000 -0.00025 -0.00025 0.00058 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000633 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-1.085545D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3441 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.502 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.0925 -DE/DX = 0.0 ! ! R4 R(2,3) 1.502 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,4) 1.535 -DE/DX = 0.0 ! ! R7 R(3,14) 1.1174 -DE/DX = 0.0 ! ! R8 R(3,18) 1.5351 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5254 -DE/DX = 0.0001 ! ! R10 R(4,9) 1.1193 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1189 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5351 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1192 -DE/DX = 0.0 ! ! R14 R(5,12) 1.1189 -DE/DX = 0.0 ! ! R15 R(6,13) 1.1174 -DE/DX = 0.0 ! ! R16 R(6,15) 1.535 -DE/DX = 0.0 ! ! R17 R(15,16) 1.1193 -DE/DX = 0.0 ! ! R18 R(15,17) 1.1189 -DE/DX = 0.0 ! ! R19 R(15,18) 1.5254 -DE/DX = 0.0001 ! ! R20 R(18,19) 1.1192 -DE/DX = 0.0 ! ! R21 R(18,20) 1.1189 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.9928 -DE/DX = 0.0 ! ! A2 A(2,1,8) 126.0439 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9633 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.9932 -DE/DX = 0.0 ! ! A5 A(1,2,7) 126.043 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.9638 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.7074 -DE/DX = 0.0 ! ! A8 A(2,3,14) 112.1131 -DE/DX = 0.0 ! ! A9 A(2,3,18) 107.6928 -DE/DX = 0.0 ! ! A10 A(4,3,14) 110.76 -DE/DX = 0.0 ! ! A11 A(4,3,18) 107.6163 -DE/DX = 0.0 ! ! A12 A(14,3,18) 110.768 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.8095 -DE/DX = 0.0 ! ! A14 A(3,4,9) 109.2824 -DE/DX = 0.0 ! ! A15 A(3,4,10) 109.399 -DE/DX = 0.0 ! ! A16 A(5,4,9) 110.3459 -DE/DX = 0.0 ! ! A17 A(5,4,10) 110.2896 -DE/DX = 0.0 ! ! A18 A(9,4,10) 107.6763 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.8009 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.3496 -DE/DX = 0.0 ! ! A21 A(4,5,12) 110.2872 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.2929 -DE/DX = 0.0 ! ! A23 A(6,5,12) 109.3881 -DE/DX = 0.0 ! ! A24 A(11,5,12) 107.6844 -DE/DX = 0.0 ! ! A25 A(1,6,5) 107.6943 -DE/DX = 0.0 ! ! A26 A(1,6,13) 112.1259 -DE/DX = 0.0 ! ! A27 A(1,6,15) 107.7124 -DE/DX = 0.0 ! ! A28 A(5,6,13) 110.7655 -DE/DX = 0.0 ! ! A29 A(5,6,15) 107.613 -DE/DX = 0.0 ! ! A30 A(13,6,15) 110.7464 -DE/DX = 0.0 ! ! A31 A(6,15,16) 109.2804 -DE/DX = 0.0 ! ! A32 A(6,15,17) 109.3941 -DE/DX = 0.0 ! ! A33 A(6,15,18) 109.8082 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.6835 -DE/DX = 0.0 ! ! A35 A(16,15,18) 110.3416 -DE/DX = 0.0 ! ! A36 A(17,15,18) 110.295 -DE/DX = 0.0 ! ! A37 A(3,18,15) 109.8023 -DE/DX = 0.0 ! ! A38 A(3,18,19) 109.296 -DE/DX = 0.0 ! ! A39 A(3,18,20) 109.3895 -DE/DX = 0.0 ! ! A40 A(15,18,19) 110.3476 -DE/DX = 0.0 ! ! A41 A(15,18,20) 110.2896 -DE/DX = 0.0 ! ! A42 A(19,18,20) 107.678 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0062 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 179.9809 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9788 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) -0.0341 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 57.9133 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9834 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) -57.8917 -DE/DX = 0.0 ! ! D8 D(8,1,6,5) -122.0728 -DE/DX = 0.0 ! ! D9 D(8,1,6,13) 0.0306 -DE/DX = 0.0 ! ! D10 D(8,1,6,15) 122.1223 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -57.8932 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) -179.9904 -DE/DX = 0.0 ! ! D13 D(1,2,3,18) 57.9123 -DE/DX = 0.0 ! ! D14 D(7,2,3,4) 122.1188 -DE/DX = 0.0 ! ! D15 D(7,2,3,14) 0.0217 -DE/DX = 0.0 ! ! D16 D(7,2,3,18) -122.0757 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 55.3245 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 176.4918 -DE/DX = 0.0 ! ! D19 D(2,3,4,10) -65.8471 -DE/DX = 0.0 ! ! D20 D(14,3,4,5) 178.2552 -DE/DX = 0.0 ! ! D21 D(14,3,4,9) -60.5775 -DE/DX = 0.0 ! ! D22 D(14,3,4,10) 57.0836 -DE/DX = 0.0 ! ! D23 D(18,3,4,5) -60.5313 -DE/DX = 0.0 ! ! D24 D(18,3,4,9) 60.636 -DE/DX = 0.0 ! ! D25 D(18,3,4,10) 178.2971 -DE/DX = 0.0 ! ! D26 D(2,3,18,15) -55.3721 -DE/DX = 0.0 ! ! D27 D(2,3,18,19) -176.5455 -DE/DX = 0.0 ! ! D28 D(2,3,18,20) 65.7889 -DE/DX = 0.0 ! ! D29 D(4,3,18,15) 60.4933 -DE/DX = 0.0 ! ! D30 D(4,3,18,19) -60.6801 -DE/DX = 0.0 ! ! D31 D(4,3,18,20) -178.3457 -DE/DX = 0.0 ! ! D32 D(14,3,18,15) -178.2982 -DE/DX = 0.0 ! ! D33 D(14,3,18,19) 60.5284 -DE/DX = 0.0 ! ! D34 D(14,3,18,20) -57.1372 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0273 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.5628 -DE/DX = 0.0 ! ! D37 D(3,4,5,12) -120.5866 -DE/DX = 0.0 ! ! D38 D(9,4,5,6) -120.4983 -DE/DX = 0.0 ! ! D39 D(9,4,5,11) 0.0372 -DE/DX = 0.0 ! ! D40 D(9,4,5,12) 118.8877 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) 120.662 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) -118.8026 -DE/DX = 0.0 ! ! D43 D(10,4,5,12) 0.048 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -55.3696 -DE/DX = 0.0 ! ! D45 D(4,5,6,13) -178.311 -DE/DX = 0.0 ! ! D46 D(4,5,6,15) 60.5007 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -176.5426 -DE/DX = 0.0 ! ! D48 D(11,5,6,13) 60.5159 -DE/DX = 0.0 ! ! D49 D(11,5,6,15) -60.6723 -DE/DX = 0.0 ! ! D50 D(12,5,6,1) 65.7867 -DE/DX = 0.0 ! ! D51 D(12,5,6,13) -57.1547 -DE/DX = 0.0 ! ! D52 D(12,5,6,15) -178.3429 -DE/DX = 0.0 ! ! D53 D(1,6,15,16) 176.4796 -DE/DX = 0.0 ! ! D54 D(1,6,15,17) -65.8545 -DE/DX = 0.0 ! ! D55 D(1,6,15,18) 55.3198 -DE/DX = 0.0 ! ! D56 D(5,6,15,16) 60.6211 -DE/DX = 0.0 ! ! D57 D(5,6,15,17) 178.287 -DE/DX = 0.0 ! ! D58 D(5,6,15,18) -60.5387 -DE/DX = 0.0 ! ! D59 D(13,6,15,16) -60.5791 -DE/DX = 0.0 ! ! D60 D(13,6,15,17) 57.0868 -DE/DX = 0.0 ! ! D61 D(13,6,15,18) 178.2611 -DE/DX = 0.0 ! ! D62 D(6,15,18,3) 0.0351 -DE/DX = 0.0 ! ! D63 D(6,15,18,19) 120.574 -DE/DX = 0.0 ! ! D64 D(6,15,18,20) -120.5831 -DE/DX = 0.0 ! ! D65 D(16,15,18,3) -120.4845 -DE/DX = 0.0 ! ! D66 D(16,15,18,19) 0.0544 -DE/DX = 0.0 ! ! D67 D(16,15,18,20) 118.8974 -DE/DX = 0.0 ! ! D68 D(17,15,18,3) 120.6661 -DE/DX = 0.0 ! ! D69 D(17,15,18,19) -118.7949 -DE/DX = 0.0 ! ! D70 D(17,15,18,20) 0.048 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671941 0.000591 -1.454018 2 6 0 -0.672173 -0.001395 -1.453908 3 6 0 -1.282837 -0.001983 -0.081595 4 6 0 -0.760750 -1.239679 0.661217 5 6 0 0.764666 -1.237630 0.660765 6 6 0 1.282798 0.001956 -0.081847 7 1 0 -1.315069 -0.002348 -2.337232 8 1 0 1.314699 0.001012 -2.337426 9 1 0 -1.149599 -1.232221 1.710725 10 1 0 -1.147651 -2.163329 0.162114 11 1 0 1.154163 -1.229808 1.709968 12 1 0 1.153713 -2.159846 0.160644 13 1 0 2.399564 0.003894 -0.118340 14 1 0 -2.399616 -0.003815 -0.118164 15 6 0 0.760867 1.240021 0.660467 16 1 0 1.149767 1.232925 1.709964 17 1 0 1.147834 2.163377 0.160846 18 6 0 -0.764552 1.238011 0.660203 19 1 0 -1.153903 1.230887 1.709520 20 1 0 -1.153665 2.159925 0.159675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344115 0.000000 3 C 2.388453 1.502050 0.000000 4 C 2.839911 2.452539 1.535004 0.000000 5 C 2.452365 2.839828 2.504035 1.525417 0.000000 6 C 1.501999 2.388404 2.565638 2.503975 1.535092 7 H 2.174462 1.092510 2.255867 3.290738 3.852169 8 H 1.092496 2.174459 3.440345 3.852098 3.290277 9 H 3.854015 3.428961 2.177992 1.119253 2.183313 10 H 3.256585 2.740723 2.179240 1.118895 2.182322 11 H 3.428881 3.854168 3.264387 2.183316 1.119194 12 H 2.739840 3.255695 3.263714 2.182304 1.118911 13 H 2.183742 3.349528 3.682589 3.484504 2.195741 14 H 3.349476 2.183639 1.117379 2.195604 3.484496 15 C 2.452579 2.839947 2.503988 2.909335 2.477654 16 H 3.428957 3.853972 3.263778 3.296015 2.711598 17 H 2.740785 3.256700 3.264311 3.933682 3.458842 18 C 2.839833 2.452372 1.535079 2.477693 2.909864 19 H 3.854258 3.428974 2.178230 2.712417 3.297631 20 H 3.255697 2.739852 2.179161 3.458791 3.933760 6 7 8 9 10 6 C 0.000000 7 H 3.440304 0.000000 8 H 2.255805 2.629770 0.000000 9 H 3.263903 4.233902 4.897056 0.000000 10 H 3.264209 3.308262 4.122528 1.806976 0.000000 11 H 2.178162 4.897305 4.233449 2.303763 2.926715 12 H 2.179186 4.121780 3.306898 2.927198 2.301367 13 H 1.117364 4.326895 2.470078 4.179715 4.166323 14 H 3.682598 2.469920 4.326810 2.533053 2.511866 15 C 1.535007 3.852167 3.290780 3.296195 3.933648 16 H 2.177974 4.897051 4.233932 3.371058 4.382751 17 H 2.179187 4.122699 3.308327 4.382968 4.897922 18 C 2.504019 3.290315 3.852172 2.711808 3.458897 19 H 3.264472 4.233562 4.897383 2.463112 3.730309 20 H 3.263666 3.306965 4.121801 3.729937 4.323259 11 12 13 14 15 11 H 0.000000 12 H 1.807035 0.000000 13 H 2.532934 2.512319 0.000000 14 H 4.180248 4.165615 4.799186 0.000000 15 C 2.712230 3.458793 2.195422 3.484544 0.000000 16 H 2.462737 3.729786 2.532826 4.179677 1.119258 17 H 3.730084 4.323227 2.511601 4.166410 1.118906 18 C 3.297515 3.933794 3.484366 2.195774 1.525420 19 H 3.373750 4.384196 4.180157 2.533124 2.183332 20 H 4.384036 4.897389 4.165477 2.512242 2.182304 16 17 18 19 20 16 H 0.000000 17 H 1.807073 0.000000 18 C 2.183264 2.182402 0.000000 19 H 2.303671 2.926760 1.119246 0.000000 20 H 2.927204 2.301502 1.118867 1.806967 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 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 -0.671941 0.000590 1.454018 2 6 0 0.672173 -0.001394 1.453908 3 6 0 1.282837 -0.001981 0.081595 4 6 0 0.760752 -1.239678 -0.661217 5 6 0 -0.764664 -1.237632 -0.660765 6 6 0 -1.282798 0.001953 0.081847 7 1 0 1.315069 -0.002346 2.337232 8 1 0 -1.314699 0.001009 2.337426 9 1 0 1.149601 -1.232219 -1.710725 10 1 0 1.147655 -2.163327 -0.162114 11 1 0 -1.154161 -1.229810 -1.709968 12 1 0 -1.153709 -2.159848 -0.160644 13 1 0 -2.399564 0.003889 0.118340 14 1 0 2.399616 -0.003810 0.118164 15 6 0 -0.760869 1.240019 -0.660467 16 1 0 -1.149769 1.232923 -1.709964 17 1 0 -1.147838 2.163375 -0.160846 18 6 0 0.764550 1.238012 -0.660203 19 1 0 1.153901 1.230889 -1.709520 20 1 0 1.153661 2.159927 -0.159675 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6139894 2.5427201 2.4938264 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FOpt|RAM1|ZDO|C8H12|AS11511|05-Dec-20 13|0||# opt am1 geom=connectivity||Title Card Required||0,1|C,0.671941 ,0.000591,-1.454018|C,-0.672173,-0.001395,-1.453908|C,-1.282837,-0.001 983,-0.081595|C,-0.76075,-1.239679,0.661217|C,0.764666,-1.23763,0.6607 65|C,1.282798,0.001956,-0.081847|H,-1.315069,-0.002348,-2.337232|H,1.3 14699,0.001012,-2.337426|H,-1.149599,-1.232221,1.710725|H,-1.147651,-2 .163329,0.162114|H,1.154163,-1.229808,1.709968|H,1.153713,-2.159846,0. 160644|H,2.399564,0.003894,-0.11834|H,-2.399616,-0.003815,-0.118164|C, 0.760867,1.240021,0.660467|H,1.149767,1.232925,1.709964|H,1.147834,2.1 63377,0.160846|C,-0.764552,1.238011,0.660203|H,-1.153903,1.230887,1.70 952|H,-1.153665,2.159925,0.159675||Version=EM64W-G09RevD.01|State=1-A| HF=-0.0047097|RMSD=4.431e-009|RMSF=2.687e-005|Dipole=-0.0000007,0.0000 144,0.0909899|PG=C01 [X(C8H12)]||@ IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 00:48:35 2013.