Entering Link 1 = C:\G09W\l1.exe PID= 1184. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 29-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\km1710\Desktop\M3\Allyl\KM_CH_OP2.chk ----------------------------------------------------------- # opt=(calcfc,modredundant) freq hf/3-21g geom=connectivity ----------------------------------------------------------- 1/10=4,18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.06494 -1.20528 0.27947 H 0.91101 -1.27733 1.34013 H 1.38982 -2.12442 -0.17596 C 1.49942 0.00127 -0.25474 H 1.89143 0.00169 -1.25663 C 1.06293 1.20702 0.27972 H 1.38586 2.12696 -0.17549 H 0.90848 1.27857 1.34038 C -1.06288 -1.20709 -0.27946 H -0.90888 -1.27878 -1.34011 H -1.38587 -2.12689 0.17592 C -1.49938 -0.00121 0.25473 H -1.89143 -0.00143 1.2566 C -1.06503 1.20528 -0.27971 H -1.38971 2.12459 0.17553 H -0.91073 1.27718 -1.34035 The following ModRedundant input section has been read: B 6 14 F B 1 9 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2 frozen, calculate D2E/DX2 analyt! ! R5 R(1,10) 2.5543 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.6204 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.833 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.5543 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.6207 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(4,9) 2.833 calculate D2E/DX2 analytically ! ! R13 R(4,14) 2.8331 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,12) 2.833 calculate D2E/DX2 analytically ! ! R17 R(6,14) 2.2003 frozen, calculate D2E/DX2 analyt! ! R18 R(6,15) 2.6207 calculate D2E/DX2 analytically ! ! R19 R(6,16) 2.5544 calculate D2E/DX2 analytically ! ! R20 R(7,14) 2.6205 calculate D2E/DX2 analytically ! ! R21 R(8,14) 2.5544 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R23 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R24 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R25 R(12,13) 1.0758 calculate D2E/DX2 analytically ! ! R26 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R27 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R28 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8221 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8659 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 120.8916 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 83.1893 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 84.6881 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 118.9934 calculate D2E/DX2 analytically ! ! A7 A(3,1,10) 86.5817 calculate D2E/DX2 analytically ! ! A8 A(3,1,11) 88.008 calculate D2E/DX2 analytically ! ! A9 A(3,1,12) 129.2463 calculate D2E/DX2 analytically ! ! A10 A(4,1,10) 91.3092 calculate D2E/DX2 analytically ! ! A11 A(4,1,11) 125.646 calculate D2E/DX2 analytically ! ! A12 A(4,1,12) 84.8711 calculate D2E/DX2 analytically ! ! A13 A(10,1,11) 40.7199 calculate D2E/DX2 analytically ! ! A14 A(10,1,12) 46.1513 calculate D2E/DX2 analytically ! ! A15 A(11,1,12) 45.7788 calculate D2E/DX2 analytically ! ! A16 A(1,4,5) 118.1902 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.5035 calculate D2E/DX2 analytically ! ! A18 A(1,4,14) 95.1286 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 118.1911 calculate D2E/DX2 analytically ! ! A20 A(5,4,9) 108.7593 calculate D2E/DX2 analytically ! ! A21 A(5,4,14) 108.7504 calculate D2E/DX2 analytically ! ! A22 A(6,4,9) 95.1277 calculate D2E/DX2 analytically ! ! A23 A(9,4,14) 50.3962 calculate D2E/DX2 analytically ! ! A24 A(4,6,7) 119.0112 calculate D2E/DX2 analytically ! ! A25 A(4,6,8) 118.8708 calculate D2E/DX2 analytically ! ! A26 A(4,6,12) 84.8723 calculate D2E/DX2 analytically ! ! A27 A(4,6,15) 125.6351 calculate D2E/DX2 analytically ! ! A28 A(4,6,16) 91.2953 calculate D2E/DX2 analytically ! ! A29 A(7,6,8) 113.8231 calculate D2E/DX2 analytically ! ! A30 A(7,6,12) 129.2227 calculate D2E/DX2 analytically ! ! A31 A(7,6,15) 87.9775 calculate D2E/DX2 analytically ! ! A32 A(7,6,16) 86.5652 calculate D2E/DX2 analytically ! ! A33 A(8,6,12) 84.6684 calculate D2E/DX2 analytically ! ! A34 A(8,6,15) 83.1877 calculate D2E/DX2 analytically ! ! A35 A(8,6,16) 120.884 calculate D2E/DX2 analytically ! ! A36 A(12,6,15) 45.7758 calculate D2E/DX2 analytically ! ! A37 A(12,6,16) 46.1551 calculate D2E/DX2 analytically ! ! A38 A(15,6,16) 40.718 calculate D2E/DX2 analytically ! ! A39 A(2,9,3) 40.719 calculate D2E/DX2 analytically ! ! A40 A(2,9,4) 46.1531 calculate D2E/DX2 analytically ! ! A41 A(2,9,10) 120.8952 calculate D2E/DX2 analytically ! ! A42 A(2,9,11) 86.5668 calculate D2E/DX2 analytically ! ! A43 A(2,9,12) 91.31 calculate D2E/DX2 analytically ! ! A44 A(3,9,4) 45.7725 calculate D2E/DX2 analytically ! ! A45 A(3,9,10) 83.1922 calculate D2E/DX2 analytically ! ! A46 A(3,9,11) 87.9942 calculate D2E/DX2 analytically ! ! A47 A(3,9,12) 125.6409 calculate D2E/DX2 analytically ! ! A48 A(4,9,10) 84.6876 calculate D2E/DX2 analytically ! ! A49 A(4,9,11) 129.2289 calculate D2E/DX2 analytically ! ! A50 A(4,9,12) 84.8705 calculate D2E/DX2 analytically ! ! A51 A(10,9,11) 113.8212 calculate D2E/DX2 analytically ! ! A52 A(10,9,12) 118.8587 calculate D2E/DX2 analytically ! ! A53 A(11,9,12) 119.0099 calculate D2E/DX2 analytically ! ! A54 A(1,12,6) 50.3961 calculate D2E/DX2 analytically ! ! A55 A(1,12,13) 108.7612 calculate D2E/DX2 analytically ! ! A56 A(1,12,14) 95.133 calculate D2E/DX2 analytically ! ! A57 A(6,12,9) 95.1295 calculate D2E/DX2 analytically ! ! A58 A(6,12,13) 108.7513 calculate D2E/DX2 analytically ! ! A59 A(9,12,13) 118.1898 calculate D2E/DX2 analytically ! ! A60 A(9,12,14) 120.5091 calculate D2E/DX2 analytically ! ! A61 A(13,12,14) 118.188 calculate D2E/DX2 analytically ! ! A62 A(4,14,7) 45.7777 calculate D2E/DX2 analytically ! ! A63 A(4,14,8) 46.1537 calculate D2E/DX2 analytically ! ! A64 A(4,14,12) 84.8672 calculate D2E/DX2 analytically ! ! A65 A(4,14,15) 129.234 calculate D2E/DX2 analytically ! ! A66 A(4,14,16) 84.6714 calculate D2E/DX2 analytically ! ! A67 A(7,14,8) 40.7205 calculate D2E/DX2 analytically ! ! A68 A(7,14,12) 125.6316 calculate D2E/DX2 analytically ! ! A69 A(7,14,15) 87.988 calculate D2E/DX2 analytically ! ! A70 A(7,14,16) 83.1881 calculate D2E/DX2 analytically ! ! A71 A(8,14,12) 91.2882 calculate D2E/DX2 analytically ! ! A72 A(8,14,15) 86.5764 calculate D2E/DX2 analytically ! ! A73 A(8,14,16) 120.8861 calculate D2E/DX2 analytically ! ! A74 A(12,14,15) 119.0055 calculate D2E/DX2 analytically ! ! A75 A(12,14,16) 118.8741 calculate D2E/DX2 analytically ! ! A76 A(15,14,16) 113.8215 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.4736 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8332 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) -81.0527 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 18.0897 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 177.7829 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,14) 132.5634 calculate D2E/DX2 analytically ! ! D7 D(10,1,4,5) -68.7276 calculate D2E/DX2 analytically ! ! D8 D(10,1,4,6) 90.9656 calculate D2E/DX2 analytically ! ! D9 D(10,1,4,14) 45.7461 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,5) -92.3064 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,6) 67.3868 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,14) 22.1673 calculate D2E/DX2 analytically ! ! D13 D(12,1,4,5) -114.4789 calculate D2E/DX2 analytically ! ! D14 D(12,1,4,6) 45.2143 calculate D2E/DX2 analytically ! ! D15 D(12,1,4,14) -0.0051 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,6) 96.7733 calculate D2E/DX2 analytically ! ! D17 D(2,1,12,13) -2.4103 calculate D2E/DX2 analytically ! ! D18 D(2,1,12,14) 119.6894 calculate D2E/DX2 analytically ! ! D19 D(3,1,12,6) -146.6218 calculate D2E/DX2 analytically ! ! D20 D(3,1,12,13) 114.1945 calculate D2E/DX2 analytically ! ! D21 D(3,1,12,14) -123.7058 calculate D2E/DX2 analytically ! ! D22 D(4,1,12,6) -22.9056 calculate D2E/DX2 analytically ! ! D23 D(4,1,12,13) -122.0892 calculate D2E/DX2 analytically ! ! D24 D(4,1,12,14) 0.0105 calculate D2E/DX2 analytically ! ! D25 D(10,1,12,6) -119.6838 calculate D2E/DX2 analytically ! ! D26 D(10,1,12,13) 141.1326 calculate D2E/DX2 analytically ! ! D27 D(10,1,12,14) -96.7677 calculate D2E/DX2 analytically ! ! D28 D(11,1,12,6) -177.5687 calculate D2E/DX2 analytically ! ! D29 D(11,1,12,13) 83.2477 calculate D2E/DX2 analytically ! ! D30 D(11,1,12,14) -154.6526 calculate D2E/DX2 analytically ! ! D31 D(1,4,6,7) -177.7629 calculate D2E/DX2 analytically ! ! D32 D(1,4,6,8) 35.8095 calculate D2E/DX2 analytically ! ! D33 D(1,4,6,12) -45.2151 calculate D2E/DX2 analytically ! ! D34 D(1,4,6,15) -67.4046 calculate D2E/DX2 analytically ! ! D35 D(1,4,6,16) -90.9725 calculate D2E/DX2 analytically ! ! D36 D(5,4,6,7) -18.0699 calculate D2E/DX2 analytically ! ! D37 D(5,4,6,8) -164.4975 calculate D2E/DX2 analytically ! ! D38 D(5,4,6,12) 114.4779 calculate D2E/DX2 analytically ! ! D39 D(5,4,6,15) 92.2885 calculate D2E/DX2 analytically ! ! D40 D(5,4,6,16) 68.7206 calculate D2E/DX2 analytically ! ! D41 D(9,4,6,7) -132.5539 calculate D2E/DX2 analytically ! ! D42 D(9,4,6,8) 81.0185 calculate D2E/DX2 analytically ! ! D43 D(9,4,6,12) -0.0061 calculate D2E/DX2 analytically ! ! D44 D(9,4,6,15) -22.1955 calculate D2E/DX2 analytically ! ! D45 D(9,4,6,16) -45.7634 calculate D2E/DX2 analytically ! ! D46 D(5,4,9,2) 141.1326 calculate D2E/DX2 analytically ! ! D47 D(5,4,9,3) 83.2468 calculate D2E/DX2 analytically ! ! D48 D(5,4,9,10) -2.4159 calculate D2E/DX2 analytically ! ! D49 D(5,4,9,11) 114.1819 calculate D2E/DX2 analytically ! ! D50 D(5,4,9,12) -122.0876 calculate D2E/DX2 analytically ! ! D51 D(6,4,9,2) -96.7673 calculate D2E/DX2 analytically ! ! D52 D(6,4,9,3) -154.6532 calculate D2E/DX2 analytically ! ! D53 D(6,4,9,10) 119.6841 calculate D2E/DX2 analytically ! ! D54 D(6,4,9,11) -123.7181 calculate D2E/DX2 analytically ! ! D55 D(6,4,9,12) 0.0124 calculate D2E/DX2 analytically ! ! D56 D(14,4,9,2) -119.6834 calculate D2E/DX2 analytically ! ! D57 D(14,4,9,3) -177.5693 calculate D2E/DX2 analytically ! ! D58 D(14,4,9,10) 96.768 calculate D2E/DX2 analytically ! ! D59 D(14,4,9,11) -146.6341 calculate D2E/DX2 analytically ! ! D60 D(14,4,9,12) -22.9037 calculate D2E/DX2 analytically ! ! D61 D(1,4,14,7) 154.6476 calculate D2E/DX2 analytically ! ! D62 D(1,4,14,8) 96.7626 calculate D2E/DX2 analytically ! ! D63 D(1,4,14,12) 0.0105 calculate D2E/DX2 analytically ! ! D64 D(1,4,14,15) 123.7343 calculate D2E/DX2 analytically ! ! D65 D(1,4,14,16) -119.6799 calculate D2E/DX2 analytically ! ! D66 D(5,4,14,7) -83.2558 calculate D2E/DX2 analytically ! ! D67 D(5,4,14,8) -141.1407 calculate D2E/DX2 analytically ! ! D68 D(5,4,14,12) 122.1072 calculate D2E/DX2 analytically ! ! D69 D(5,4,14,15) -114.169 calculate D2E/DX2 analytically ! ! D70 D(5,4,14,16) 2.4168 calculate D2E/DX2 analytically ! ! D71 D(9,4,14,7) 177.5416 calculate D2E/DX2 analytically ! ! D72 D(9,4,14,8) 119.6567 calculate D2E/DX2 analytically ! ! D73 D(9,4,14,12) 22.9045 calculate D2E/DX2 analytically ! ! D74 D(9,4,14,15) 146.6283 calculate D2E/DX2 analytically ! ! D75 D(9,4,14,16) -96.7858 calculate D2E/DX2 analytically ! ! D76 D(4,6,12,1) 22.9049 calculate D2E/DX2 analytically ! ! D77 D(4,6,12,9) 0.0124 calculate D2E/DX2 analytically ! ! D78 D(4,6,12,13) 122.1094 calculate D2E/DX2 analytically ! ! D79 D(7,6,12,1) 146.6362 calculate D2E/DX2 analytically ! ! D80 D(7,6,12,9) 123.7437 calculate D2E/DX2 analytically ! ! D81 D(7,6,12,13) -114.1593 calculate D2E/DX2 analytically ! ! D82 D(8,6,12,1) -96.7818 calculate D2E/DX2 analytically ! ! D83 D(8,6,12,9) -119.6743 calculate D2E/DX2 analytically ! ! D84 D(8,6,12,13) 2.4226 calculate D2E/DX2 analytically ! ! D85 D(15,6,12,1) 177.5432 calculate D2E/DX2 analytically ! ! D86 D(15,6,12,9) 154.6507 calculate D2E/DX2 analytically ! ! D87 D(15,6,12,13) -83.2523 calculate D2E/DX2 analytically ! ! D88 D(16,6,12,1) 119.6617 calculate D2E/DX2 analytically ! ! D89 D(16,6,12,9) 96.7692 calculate D2E/DX2 analytically ! ! D90 D(16,6,12,13) -141.1338 calculate D2E/DX2 analytically ! ! D91 D(2,9,12,6) 45.7468 calculate D2E/DX2 analytically ! ! D92 D(2,9,12,13) -68.7285 calculate D2E/DX2 analytically ! ! D93 D(2,9,12,14) 90.9707 calculate D2E/DX2 analytically ! ! D94 D(3,9,12,6) 22.1603 calculate D2E/DX2 analytically ! ! D95 D(3,9,12,13) -92.315 calculate D2E/DX2 analytically ! ! D96 D(3,9,12,14) 67.3841 calculate D2E/DX2 analytically ! ! D97 D(4,9,12,6) -0.0061 calculate D2E/DX2 analytically ! ! D98 D(4,9,12,13) -114.4814 calculate D2E/DX2 analytically ! ! D99 D(4,9,12,14) 45.2178 calculate D2E/DX2 analytically ! ! D100 D(10,9,12,6) -81.0539 calculate D2E/DX2 analytically ! ! D101 D(10,9,12,13) 164.4708 calculate D2E/DX2 analytically ! ! D102 D(10,9,12,14) -35.8301 calculate D2E/DX2 analytically ! ! D103 D(11,9,12,6) 132.5473 calculate D2E/DX2 analytically ! ! D104 D(11,9,12,13) 18.072 calculate D2E/DX2 analytically ! ! D105 D(11,9,12,14) 177.7712 calculate D2E/DX2 analytically ! ! D106 D(1,12,14,4) -0.0051 calculate D2E/DX2 analytically ! ! D107 D(1,12,14,7) -22.1954 calculate D2E/DX2 analytically ! ! D108 D(1,12,14,8) -45.7615 calculate D2E/DX2 analytically ! ! D109 D(1,12,14,15) -132.5609 calculate D2E/DX2 analytically ! ! D110 D(1,12,14,16) 81.0194 calculate D2E/DX2 analytically ! ! D111 D(9,12,14,4) -45.2161 calculate D2E/DX2 analytically ! ! D112 D(9,12,14,7) -67.4063 calculate D2E/DX2 analytically ! ! D113 D(9,12,14,8) -90.9724 calculate D2E/DX2 analytically ! ! D114 D(9,12,14,15) -177.7718 calculate D2E/DX2 analytically ! ! D115 D(9,12,14,16) 35.8085 calculate D2E/DX2 analytically ! ! D116 D(13,12,14,4) 114.4835 calculate D2E/DX2 analytically ! ! D117 D(13,12,14,7) 92.2933 calculate D2E/DX2 analytically ! ! D118 D(13,12,14,8) 68.7271 calculate D2E/DX2 analytically ! ! D119 D(13,12,14,15) -18.0723 calculate D2E/DX2 analytically ! ! D120 D(13,12,14,16) -164.4919 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.064937 -1.205285 0.279466 2 1 0 0.911009 -1.277329 1.340135 3 1 0 1.389824 -2.124425 -0.175955 4 6 0 1.499421 0.001267 -0.254743 5 1 0 1.891433 0.001685 -1.256631 6 6 0 1.062927 1.207019 0.279723 7 1 0 1.385855 2.126959 -0.175487 8 1 0 0.908480 1.278569 1.340377 9 6 0 -1.062877 -1.207091 -0.279463 10 1 0 -0.908876 -1.278778 -1.340110 11 1 0 -1.385870 -2.126892 0.175915 12 6 0 -1.499377 -0.001214 0.254727 13 1 0 -1.891426 -0.001434 1.256598 14 6 0 -1.065028 1.205281 -0.279712 15 1 0 -1.389711 2.124594 0.175527 16 1 0 -0.910731 1.277184 -1.340353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074199 0.000000 3 H 1.076001 1.801489 0.000000 4 C 1.389217 2.127128 2.129973 0.000000 5 H 2.121195 3.056191 2.437174 1.075850 0.000000 6 C 2.412305 2.705464 3.378317 1.389251 2.121235 7 H 3.378435 3.756563 4.251386 2.130198 2.437472 8 H 2.705465 2.555899 3.756504 2.127233 3.056318 9 C 2.200000 2.554263 2.620680 2.833040 3.338255 10 H 2.554284 3.239706 2.711900 2.935376 3.080307 11 H 2.620408 2.711609 2.797910 3.611016 4.162181 12 C 2.833039 2.935395 3.611232 3.041769 3.712386 13 H 3.338283 3.080346 4.162440 3.712413 4.541625 14 C 3.265006 3.562581 4.138117 2.833139 3.338215 15 H 4.138139 4.268806 5.089550 3.611196 4.162179 16 H 3.562265 4.126656 4.268410 2.935191 3.079941 6 7 8 9 10 6 C 0.000000 7 H 1.076006 0.000000 8 H 1.074225 1.801526 0.000000 9 C 3.264914 4.137994 3.562111 0.000000 10 H 3.562451 4.268628 4.126478 1.074164 0.000000 11 H 4.137916 5.089322 4.268159 1.075977 1.801431 12 C 2.832994 3.610924 2.935006 1.389255 2.127056 13 H 3.338091 4.161911 3.079757 2.121223 3.056126 14 C 2.200265 2.620531 2.554368 2.412373 2.705435 15 H 2.620732 2.797675 2.711885 3.378455 3.756501 16 H 2.554388 2.711704 3.239729 2.705598 2.555963 11 12 13 14 15 11 H 0.000000 12 C 2.130165 0.000000 13 H 2.437424 1.075848 0.000000 14 C 3.378448 1.389214 2.121166 0.000000 15 H 4.251488 2.130108 2.437299 1.076010 0.000000 16 H 3.756669 2.127225 3.056269 1.074215 1.801504 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 -1.071795 1.205934 0.248762 2 1 0 -0.948383 1.277875 1.313420 3 1 0 -1.382892 2.125276 -0.215788 4 6 0 -1.491478 -0.000348 -0.297749 5 1 0 -1.854521 -0.000518 -1.310494 6 6 0 -1.071268 -1.206371 0.249015 7 1 0 -1.381536 -2.126110 -0.215315 8 1 0 -0.947424 -1.278024 1.313670 9 6 0 1.071211 1.206443 -0.248757 10 1 0 0.947813 1.278232 -1.313391 11 1 0 1.381539 2.126042 0.215743 12 6 0 1.491434 0.000295 0.297732 13 1 0 1.854516 0.000267 1.310461 14 6 0 1.071894 -1.205930 -0.249006 15 1 0 1.382792 -2.125445 0.215357 16 1 0 0.948112 -1.277730 -1.313646 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5807104 3.5474696 2.2826577 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2272439697 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.612113885 A.U. after 11 cycles Convg = 0.3956D-08 -V/T = 2.0026 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 7.35D-02 1.33D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.54D-03 2.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.21D-05 8.39D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.63D-07 5.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.95D-10 5.12D-06. 5 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.18D-12 3.06D-07. Inverted reduced A of dimension 230 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17253 -11.17188 -11.17165 -11.17139 -11.15577 Alpha occ. eigenvalues -- -11.15572 -1.08599 -1.04012 -0.93701 -0.88048 Alpha occ. eigenvalues -- -0.75789 -0.74636 -0.65090 -0.63467 -0.59841 Alpha occ. eigenvalues -- -0.57470 -0.52525 -0.50788 -0.50574 -0.49969 Alpha occ. eigenvalues -- -0.47498 -0.30756 -0.30176 Alpha virt. eigenvalues -- 0.15748 0.16140 0.28283 0.28827 0.31680 Alpha virt. eigenvalues -- 0.31729 0.32850 0.32926 0.37657 0.38346 Alpha virt. eigenvalues -- 0.38637 0.38778 0.41576 0.52784 0.53874 Alpha virt. eigenvalues -- 0.56992 0.57624 0.87242 0.87508 0.88410 Alpha virt. eigenvalues -- 0.93485 0.99237 0.99551 1.05500 1.07048 Alpha virt. eigenvalues -- 1.07417 1.09327 1.11990 1.12949 1.18440 Alpha virt. eigenvalues -- 1.24735 1.28928 1.29828 1.31150 1.33175 Alpha virt. eigenvalues -- 1.34328 1.38211 1.39878 1.40748 1.42830 Alpha virt. eigenvalues -- 1.44036 1.48722 1.59539 1.60340 1.64372 Alpha virt. eigenvalues -- 1.74393 1.87032 1.94038 2.20394 2.26378 Alpha virt. eigenvalues -- 2.64004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.294394 0.394441 0.387559 0.437559 -0.041708 -0.109664 2 H 0.394441 0.476662 -0.025650 -0.051577 0.002321 -0.000076 3 H 0.387559 -0.025650 0.479529 -0.046267 -0.002442 0.003367 4 C 0.437559 -0.051577 -0.046267 5.266840 0.405332 0.437718 5 H -0.041708 0.002321 -0.002442 0.405332 0.467512 -0.041700 6 C -0.109664 -0.000076 0.003367 0.437718 -0.041700 5.294373 7 H 0.003364 -0.000027 -0.000062 -0.046238 -0.002438 0.387549 8 H -0.000074 0.001914 -0.000027 -0.051570 0.002320 0.394440 9 C 0.106849 -0.010998 -0.006869 -0.032376 0.000116 -0.017417 10 H -0.010992 0.000397 -0.000157 -0.003219 0.000189 0.000281 11 H -0.006874 -0.000157 0.000047 0.000432 -0.000007 0.000138 12 C -0.032370 -0.003220 0.000432 -0.030511 -0.000057 -0.032368 13 H 0.000116 0.000188 -0.000007 -0.000057 0.000002 0.000114 14 C -0.017408 0.000281 0.000138 -0.032353 0.000115 0.106688 15 H 0.000138 -0.000006 0.000000 0.000431 -0.000007 -0.006862 16 H 0.000281 0.000000 -0.000006 -0.003221 0.000189 -0.010988 7 8 9 10 11 12 1 C 0.003364 -0.000074 0.106849 -0.010992 -0.006874 -0.032370 2 H -0.000027 0.001914 -0.010998 0.000397 -0.000157 -0.003220 3 H -0.000062 -0.000027 -0.006869 -0.000157 0.000047 0.000432 4 C -0.046238 -0.051570 -0.032376 -0.003219 0.000432 -0.030511 5 H -0.002438 0.002320 0.000116 0.000189 -0.000007 -0.000057 6 C 0.387549 0.394440 -0.017417 0.000281 0.000138 -0.032368 7 H 0.479485 -0.025650 0.000138 -0.000006 0.000000 0.000432 8 H -0.025650 0.476648 0.000281 0.000000 -0.000006 -0.003223 9 C 0.000138 0.000281 5.294379 0.394442 0.387556 0.437581 10 H -0.000006 0.000000 0.394442 0.476669 -0.025652 -0.051593 11 H 0.000000 -0.000006 0.387556 -0.025652 0.479486 -0.046238 12 C 0.000432 -0.003223 0.437581 -0.051593 -0.046238 5.266828 13 H -0.000007 0.000189 -0.041703 0.002322 -0.002439 0.405327 14 C -0.006866 -0.010988 -0.109640 -0.000075 0.003364 0.437711 15 H 0.000047 -0.000157 0.003364 -0.000027 -0.000062 -0.046251 16 H -0.000157 0.000397 -0.000073 0.001914 -0.000027 -0.051567 13 14 15 16 1 C 0.000116 -0.017408 0.000138 0.000281 2 H 0.000188 0.000281 -0.000006 0.000000 3 H -0.000007 0.000138 0.000000 -0.000006 4 C -0.000057 -0.032353 0.000431 -0.003221 5 H 0.000002 0.000115 -0.000007 0.000189 6 C 0.000114 0.106688 -0.006862 -0.010988 7 H -0.000007 -0.006866 0.000047 -0.000157 8 H 0.000189 -0.010988 -0.000157 0.000397 9 C -0.041703 -0.109640 0.003364 -0.000073 10 H 0.002322 -0.000075 -0.000027 0.001914 11 H -0.002439 0.003364 -0.000062 -0.000027 12 C 0.405327 0.437711 -0.046251 -0.051567 13 H 0.467521 -0.041710 -0.002440 0.002321 14 C -0.041710 5.294355 0.387556 0.394439 15 H -0.002440 0.387556 0.479496 -0.025652 16 H 0.002321 0.394439 -0.025652 0.476644 Mulliken atomic charges: 1 1 C -0.405610 2 H 0.215507 3 H 0.210416 4 C -0.250923 5 H 0.210262 6 C -0.405593 7 H 0.210436 8 H 0.215505 9 C -0.405629 10 H 0.215508 11 H 0.210440 12 C -0.250912 13 H 0.210260 14 C -0.405605 15 H 0.210430 16 H 0.215507 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020313 4 C -0.040660 6 C 0.020348 9 C 0.020319 12 C -0.040652 14 C 0.020332 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.994971 2 H 0.410080 3 H 0.534669 4 C -0.371804 5 H 0.472105 6 C -0.994756 7 H 0.534653 8 H 0.410019 9 C -0.994875 10 H 0.410050 11 H 0.534665 12 C -0.371883 13 H 0.472111 14 C -0.994798 15 H 0.534688 16 H 0.410049 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.050223 2 H 0.000000 3 H 0.000000 4 C 0.100301 5 H 0.000000 6 C -0.050084 7 H 0.000000 8 H 0.000000 9 C -0.050160 10 H 0.000000 11 H 0.000000 12 C 0.100228 13 H 0.000000 14 C -0.050062 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 603.9236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4249 YY= -35.9264 ZZ= -36.6696 XY= -0.0026 XZ= 1.6720 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7513 YY= 2.7472 ZZ= 2.0041 XY= -0.0026 XZ= 1.6720 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -0.0038 ZZZ= -0.0001 XYY= 0.0006 XXY= 0.0021 XXZ= -0.0005 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.0001 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -455.6569 YYYY= -309.9075 ZZZZ= -86.5988 XXXY= -0.0229 XXXZ= 13.5492 YYYX= -0.0041 YYYZ= 0.0043 ZZZX= 1.8158 ZZZY= 0.0013 XXYY= -117.8246 XXZZ= -80.0761 YYZZ= -68.7365 XXYZ= 0.0007 YYXZ= 3.3672 ZZXY= -0.0010 N-N= 2.262272439697D+02 E-N=-9.906364428380D+02 KE= 2.310143822162D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.387 -0.004 73.448 5.748 0.001 46.405 Calling FoFJK, ICntrl= 100147 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 -0.001706410 -0.000261144 -0.002398540 2 1 -0.005153853 0.000623743 -0.000892253 3 1 -0.002243952 -0.000033901 -0.000666814 4 6 -0.019332793 0.000087922 -0.000840861 5 1 0.000382807 0.000003897 0.000191867 6 6 -0.001671921 0.000197850 -0.002413784 7 1 -0.002214794 0.000006341 -0.000669143 8 1 -0.005140260 -0.000640207 -0.000916476 9 6 0.001735434 -0.000206500 0.002405798 10 1 0.005160488 0.000623805 0.000863777 11 1 0.002210973 -0.000023243 0.000681930 12 6 0.019304698 0.000036618 0.000858177 13 1 -0.000379148 0.000000256 -0.000186020 14 6 0.001672286 0.000206312 0.002403754 15 1 0.002230198 0.000012971 0.000671167 16 1 0.005146246 -0.000634721 0.000907421 ------------------------------------------------------------------- Cartesian Forces: Max 0.019332793 RMS 0.004367503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004043631 RMS 0.000940727 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00187 0.00437 0.00677 0.00841 0.00870 Eigenvalues --- 0.00991 0.01127 0.01196 0.01461 0.01573 Eigenvalues --- 0.01612 0.01787 0.01827 0.01937 0.01946 Eigenvalues --- 0.02082 0.02442 0.02640 0.03761 0.03983 Eigenvalues --- 0.04735 0.04874 0.04945 0.05467 0.06538 Eigenvalues --- 0.08331 0.21246 0.27000 0.27184 0.27756 Eigenvalues --- 0.27858 0.28203 0.29160 0.30507 0.31493 Eigenvalues --- 0.33688 0.33732 0.36538 0.39020 0.39055 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.85320190D-03 EMin= 1.86747062D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01545598 RMS(Int)= 0.00056596 Iteration 2 RMS(Cart)= 0.00033272 RMS(Int)= 0.00042957 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00042957 Iteration 1 RMS(Cart)= 0.00000650 RMS(Int)= 0.00002390 Iteration 2 RMS(Cart)= 0.00000506 RMS(Int)= 0.00002587 Iteration 3 RMS(Cart)= 0.00000395 RMS(Int)= 0.00002970 Iteration 4 RMS(Cart)= 0.00000307 RMS(Int)= 0.00003362 Iteration 5 RMS(Cart)= 0.00000239 RMS(Int)= 0.00003707 Iteration 6 RMS(Cart)= 0.00000187 RMS(Int)= 0.00003993 Iteration 7 RMS(Cart)= 0.00000145 RMS(Int)= 0.00004225 Iteration 8 RMS(Cart)= 0.00000113 RMS(Int)= 0.00004409 Iteration 9 RMS(Cart)= 0.00000088 RMS(Int)= 0.00004555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02994 0.00076 0.00000 -0.00194 -0.00181 2.02813 R2 2.03335 0.00039 0.00000 -0.00292 -0.00296 2.03039 R3 2.62524 -0.00101 0.00000 -0.01381 -0.01376 2.61148 R4 4.15740 -0.00224 0.00000 0.00000 -0.00003 4.15737 R5 4.82690 -0.00266 0.00000 -0.06026 -0.06032 4.76658 R6 4.95185 -0.00192 0.00000 -0.03294 -0.03297 4.91888 R7 5.35367 -0.00403 0.00000 -0.07045 -0.06996 5.28371 R8 4.82686 -0.00267 0.00000 -0.06024 -0.06030 4.76656 R9 4.95237 -0.00193 0.00000 -0.03332 -0.03336 4.91901 R10 2.03306 -0.00004 0.00000 0.00041 0.00041 2.03347 R11 2.62530 -0.00109 0.00000 -0.01409 -0.01404 2.61126 R12 5.35367 -0.00402 0.00000 -0.07046 -0.06996 5.28371 R13 5.35386 -0.00404 0.00000 -0.07059 -0.07009 5.28376 R14 2.03336 0.00038 0.00000 -0.00293 -0.00298 2.03038 R15 2.02999 0.00075 0.00000 -0.00200 -0.00187 2.02812 R16 5.35358 -0.00403 0.00000 -0.07037 -0.06987 5.28371 R17 4.15790 -0.00222 0.00000 0.00000 -0.00003 4.15787 R18 4.95247 -0.00192 0.00000 -0.03323 -0.03326 4.91920 R19 4.82709 -0.00267 0.00000 -0.06039 -0.06046 4.76664 R20 4.95209 -0.00192 0.00000 -0.03294 -0.03297 4.91912 R21 4.82706 -0.00267 0.00000 -0.06036 -0.06042 4.76663 R22 2.02987 0.00078 0.00000 -0.00188 -0.00174 2.02813 R23 2.03330 0.00040 0.00000 -0.00287 -0.00292 2.03038 R24 2.62531 -0.00104 0.00000 -0.01389 -0.01384 2.61147 R25 2.03306 -0.00004 0.00000 0.00041 0.00041 2.03347 R26 2.62523 -0.00106 0.00000 -0.01401 -0.01397 2.61127 R27 2.03336 0.00038 0.00000 -0.00294 -0.00298 2.03038 R28 2.02997 0.00075 0.00000 -0.00198 -0.00185 2.02812 A1 1.98657 0.00015 0.00000 0.01775 0.01667 2.00324 A2 2.07460 -0.00031 0.00000 0.01309 0.01112 2.08572 A3 2.10996 -0.00012 0.00000 -0.02658 -0.02656 2.08339 A4 1.45193 -0.00062 0.00000 -0.03381 -0.03358 1.41835 A5 1.47809 -0.00044 0.00000 -0.03457 -0.03407 1.44401 A6 2.07683 0.00092 0.00000 0.01620 0.01530 2.09213 A7 1.51114 -0.00024 0.00000 -0.02132 -0.02115 1.48999 A8 1.53603 -0.00029 0.00000 -0.01829 -0.01814 1.51789 A9 2.25577 0.00020 0.00000 -0.01112 -0.01129 2.24448 A10 1.59365 -0.00067 0.00000 -0.03225 -0.03164 1.56200 A11 2.19294 -0.00045 0.00000 -0.02704 -0.02671 2.16623 A12 1.48128 -0.00126 0.00000 -0.03417 -0.03375 1.44753 A13 0.71070 0.00059 0.00000 0.01031 0.01013 0.72083 A14 0.80549 0.00046 0.00000 0.01150 0.01112 0.81662 A15 0.79899 0.00062 0.00000 0.00993 0.00971 0.80870 A16 2.06281 -0.00060 0.00000 -0.00309 -0.00333 2.05948 A17 2.10318 0.00158 0.00000 0.02553 0.02423 2.12741 A18 1.66031 0.00125 0.00000 0.03414 0.03372 1.69402 A19 2.06282 -0.00060 0.00000 -0.00308 -0.00331 2.05951 A20 1.89821 -0.00022 0.00000 -0.00231 -0.00225 1.89596 A21 1.89805 -0.00022 0.00000 -0.00225 -0.00219 1.89586 A22 1.66029 0.00126 0.00000 0.03420 0.03378 1.69408 A23 0.87958 0.00076 0.00000 0.01424 0.01392 0.89350 A24 2.07714 0.00091 0.00000 0.01600 0.01511 2.09225 A25 2.07469 -0.00031 0.00000 0.01309 0.01112 2.08581 A26 1.48130 -0.00125 0.00000 -0.03416 -0.03375 1.44756 A27 2.19275 -0.00045 0.00000 -0.02698 -0.02666 2.16609 A28 1.59340 -0.00067 0.00000 -0.03222 -0.03163 1.56178 A29 1.98659 0.00015 0.00000 0.01777 0.01670 2.00329 A30 2.25536 0.00020 0.00000 -0.01094 -0.01111 2.24426 A31 1.53550 -0.00028 0.00000 -0.01806 -0.01790 1.51759 A32 1.51085 -0.00023 0.00000 -0.02111 -0.02094 1.48991 A33 1.47774 -0.00044 0.00000 -0.03454 -0.03405 1.44370 A34 1.45190 -0.00062 0.00000 -0.03386 -0.03364 1.41826 A35 2.10982 -0.00013 0.00000 -0.02664 -0.02662 2.08320 A36 0.79894 0.00061 0.00000 0.00994 0.00972 0.80865 A37 0.80556 0.00044 0.00000 0.01142 0.01104 0.81660 A38 0.71066 0.00059 0.00000 0.01032 0.01014 0.72081 A39 0.71068 0.00059 0.00000 0.01032 0.01014 0.72082 A40 0.80552 0.00046 0.00000 0.01148 0.01110 0.81662 A41 2.11002 -0.00013 0.00000 -0.02664 -0.02661 2.08341 A42 1.51088 -0.00024 0.00000 -0.02113 -0.02096 1.48992 A43 1.59366 -0.00067 0.00000 -0.03225 -0.03165 1.56201 A44 0.79888 0.00063 0.00000 0.01003 0.00980 0.80868 A45 1.45198 -0.00063 0.00000 -0.03385 -0.03361 1.41836 A46 1.53579 -0.00029 0.00000 -0.01811 -0.01796 1.51783 A47 2.19285 -0.00044 0.00000 -0.02696 -0.02663 2.16622 A48 1.47808 -0.00044 0.00000 -0.03456 -0.03406 1.44402 A49 2.25547 0.00021 0.00000 -0.01089 -0.01106 2.24441 A50 1.48127 -0.00126 0.00000 -0.03416 -0.03374 1.44753 A51 1.98655 0.00014 0.00000 0.01776 0.01668 2.00324 A52 2.07448 -0.00031 0.00000 0.01321 0.01124 2.08571 A53 2.07711 0.00091 0.00000 0.01594 0.01505 2.09216 A54 0.87958 0.00076 0.00000 0.01424 0.01392 0.89350 A55 1.89824 -0.00022 0.00000 -0.00233 -0.00227 1.89598 A56 1.66038 0.00126 0.00000 0.03413 0.03371 1.69410 A57 1.66032 0.00125 0.00000 0.03412 0.03370 1.69403 A58 1.89807 -0.00022 0.00000 -0.00226 -0.00220 1.89587 A59 2.06280 -0.00060 0.00000 -0.00308 -0.00331 2.05949 A60 2.10328 0.00157 0.00000 0.02544 0.02414 2.12742 A61 2.06277 -0.00060 0.00000 -0.00304 -0.00327 2.05950 A62 0.79897 0.00061 0.00000 0.00991 0.00969 0.80866 A63 0.80553 0.00044 0.00000 0.01143 0.01105 0.81659 A64 1.48121 -0.00125 0.00000 -0.03409 -0.03367 1.44754 A65 2.25556 0.00019 0.00000 -0.01109 -0.01126 2.24430 A66 1.47780 -0.00044 0.00000 -0.03458 -0.03409 1.44371 A67 0.71071 0.00058 0.00000 0.01029 0.01011 0.72081 A68 2.19268 -0.00045 0.00000 -0.02694 -0.02661 2.16608 A69 1.53568 -0.00028 0.00000 -0.01820 -0.01804 1.51764 A70 1.45191 -0.00062 0.00000 -0.03387 -0.03364 1.41826 A71 1.59328 -0.00067 0.00000 -0.03213 -0.03153 1.56175 A72 1.51104 -0.00023 0.00000 -0.02126 -0.02109 1.48995 A73 2.10986 -0.00013 0.00000 -0.02668 -0.02666 2.08320 A74 2.07704 0.00091 0.00000 0.01608 0.01519 2.09222 A75 2.07474 -0.00031 0.00000 0.01304 0.01108 2.08582 A76 1.98656 0.00015 0.00000 0.01780 0.01672 2.00328 D1 2.87061 0.00085 0.00000 0.04406 0.04428 2.91488 D2 -0.62541 0.00191 0.00000 0.10410 0.10479 -0.52062 D3 -1.41464 0.00117 0.00000 0.06184 0.06199 -1.35265 D4 0.31572 -0.00057 0.00000 -0.04782 -0.04809 0.26764 D5 3.10290 0.00049 0.00000 0.01222 0.01242 3.11532 D6 2.31367 -0.00025 0.00000 -0.03004 -0.03038 2.28329 D7 -1.19952 0.00009 0.00000 -0.00545 -0.00534 -1.20486 D8 1.58765 0.00115 0.00000 0.05459 0.05517 1.64282 D9 0.79842 0.00041 0.00000 0.01232 0.01237 0.81080 D10 -1.61105 -0.00064 0.00000 -0.01291 -0.01301 -1.62406 D11 1.17612 0.00042 0.00000 0.04713 0.04750 1.22362 D12 0.38689 -0.00032 0.00000 0.00486 0.00470 0.39159 D13 -1.99803 -0.00032 0.00000 -0.01776 -0.01770 -2.01573 D14 0.78914 0.00074 0.00000 0.04228 0.04281 0.83195 D15 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D16 1.68901 0.00015 0.00000 0.01443 0.01461 1.70363 D17 -0.04207 0.00011 0.00000 0.01258 0.01281 -0.02926 D18 2.08897 -0.00005 0.00000 0.02409 0.02421 2.11319 D19 -2.55903 0.00003 0.00000 0.00462 0.00457 -2.55446 D20 1.99307 -0.00002 0.00000 0.00277 0.00277 1.99584 D21 -2.15907 -0.00017 0.00000 0.01428 0.01417 -2.14491 D22 -0.39978 0.00020 0.00000 -0.00968 -0.00962 -0.40940 D23 -2.13086 0.00016 0.00000 -0.01153 -0.01142 -2.14228 D24 0.00018 0.00001 0.00000 -0.00002 -0.00002 0.00016 D25 -2.08888 0.00001 0.00000 0.00444 0.00426 -2.08462 D26 2.46323 -0.00004 0.00000 0.00259 0.00246 2.46568 D27 -1.68892 -0.00019 0.00000 0.01410 0.01386 -1.67506 D28 -3.09916 -0.00030 0.00000 0.00055 0.00031 -3.09885 D29 1.45295 -0.00035 0.00000 -0.00129 -0.00150 1.45145 D30 -2.69920 -0.00050 0.00000 0.01021 0.00990 -2.68929 D31 -3.10255 -0.00049 0.00000 -0.01235 -0.01256 -3.11510 D32 0.62499 -0.00191 0.00000 -0.10406 -0.10474 0.52025 D33 -0.78915 -0.00074 0.00000 -0.04226 -0.04279 -0.83194 D34 -1.17643 -0.00042 0.00000 -0.04704 -0.04741 -1.22385 D35 -1.58777 -0.00114 0.00000 -0.05449 -0.05507 -1.64284 D36 -0.31538 0.00057 0.00000 0.04768 0.04795 -0.26743 D37 -2.87102 -0.00085 0.00000 -0.04402 -0.04424 -2.91526 D38 1.99802 0.00032 0.00000 0.01778 0.01772 2.01573 D39 1.61074 0.00064 0.00000 0.01299 0.01309 1.62383 D40 1.19940 -0.00008 0.00000 0.00555 0.00544 1.20484 D41 -2.31350 0.00024 0.00000 0.02993 0.03026 -2.28324 D42 1.41404 -0.00117 0.00000 -0.06177 -0.06193 1.35211 D43 -0.00011 0.00000 0.00000 0.00003 0.00003 -0.00008 D44 -0.38738 0.00032 0.00000 -0.00476 -0.00460 -0.39198 D45 -0.79872 -0.00040 0.00000 -0.01220 -0.01225 -0.81098 D46 2.46323 -0.00004 0.00000 0.00259 0.00245 2.46568 D47 1.45293 -0.00034 0.00000 -0.00128 -0.00148 1.45145 D48 -0.04217 0.00011 0.00000 0.01267 0.01289 -0.02927 D49 1.99285 -0.00001 0.00000 0.00296 0.00296 1.99581 D50 -2.13083 0.00016 0.00000 -0.01156 -0.01145 -2.14228 D51 -1.68891 -0.00020 0.00000 0.01409 0.01384 -1.67506 D52 -2.69921 -0.00050 0.00000 0.01023 0.00992 -2.68929 D53 2.08888 -0.00004 0.00000 0.02417 0.02429 2.11317 D54 -2.15929 -0.00016 0.00000 0.01446 0.01435 -2.14493 D55 0.00022 0.00000 0.00000 -0.00006 -0.00006 0.00016 D56 -2.08887 0.00000 0.00000 0.00443 0.00425 -2.08462 D57 -3.09917 -0.00030 0.00000 0.00057 0.00032 -3.09885 D58 1.68892 0.00016 0.00000 0.01451 0.01469 1.70361 D59 -2.55925 0.00003 0.00000 0.00480 0.00476 -2.55449 D60 -0.39974 0.00020 0.00000 -0.00972 -0.00965 -0.40940 D61 2.69911 0.00051 0.00000 -0.01015 -0.00983 2.68928 D62 1.68883 0.00020 0.00000 -0.01405 -0.01380 1.67503 D63 0.00018 0.00001 0.00000 -0.00002 -0.00002 0.00016 D64 2.15957 0.00018 0.00000 -0.01438 -0.01427 2.14530 D65 -2.08881 0.00005 0.00000 -0.02410 -0.02422 -2.11303 D66 -1.45309 0.00035 0.00000 0.00133 0.00153 -1.45156 D67 -2.46337 0.00004 0.00000 -0.00258 -0.00244 -2.46581 D68 2.13117 -0.00016 0.00000 0.01145 0.01134 2.14251 D69 -1.99263 0.00002 0.00000 -0.00291 -0.00291 -1.99553 D70 0.04218 -0.00011 0.00000 -0.01263 -0.01286 0.02932 D71 3.09869 0.00031 0.00000 -0.00039 -0.00014 3.09854 D72 2.08840 0.00000 0.00000 -0.00429 -0.00411 2.08430 D73 0.39976 -0.00020 0.00000 0.00973 0.00967 0.40943 D74 2.55915 -0.00002 0.00000 -0.00462 -0.00457 2.55457 D75 -1.68923 -0.00015 0.00000 -0.01435 -0.01453 -1.70376 D76 0.39977 -0.00019 0.00000 0.00973 0.00966 0.40943 D77 0.00022 0.00000 0.00000 -0.00006 -0.00006 0.00016 D78 2.13121 -0.00016 0.00000 0.01143 0.01132 2.14253 D79 2.55929 -0.00002 0.00000 -0.00473 -0.00468 2.55461 D80 2.15974 0.00017 0.00000 -0.01451 -0.01440 2.14534 D81 -1.99246 0.00001 0.00000 -0.00303 -0.00303 -1.99548 D82 -1.68916 -0.00015 0.00000 -0.01440 -0.01458 -1.70374 D83 -2.08871 0.00005 0.00000 -0.02418 -0.02430 -2.11301 D84 0.04228 -0.00011 0.00000 -0.01270 -0.01293 0.02935 D85 3.09871 0.00031 0.00000 -0.00041 -0.00017 3.09855 D86 2.69916 0.00051 0.00000 -0.01019 -0.00989 2.68928 D87 -1.45303 0.00035 0.00000 0.00129 0.00149 -1.45154 D88 2.08849 0.00000 0.00000 -0.00436 -0.00418 2.08431 D89 1.68894 0.00020 0.00000 -0.01414 -0.01390 1.67504 D90 -2.46325 0.00004 0.00000 -0.00266 -0.00252 -2.46577 D91 0.79843 0.00041 0.00000 0.01231 0.01237 0.81080 D92 -1.19954 0.00009 0.00000 -0.00545 -0.00533 -1.20487 D93 1.58774 0.00114 0.00000 0.05453 0.05511 1.64285 D94 0.38677 -0.00031 0.00000 0.00498 0.00482 0.39159 D95 -1.61120 -0.00063 0.00000 -0.01278 -0.01288 -1.62408 D96 1.17608 0.00042 0.00000 0.04719 0.04756 1.22363 D97 -0.00011 0.00000 0.00000 0.00003 0.00003 -0.00008 D98 -1.99808 -0.00032 0.00000 -0.01773 -0.01767 -2.01575 D99 0.78920 0.00074 0.00000 0.04224 0.04277 0.83197 D100 -1.41466 0.00117 0.00000 0.06184 0.06200 -1.35266 D101 2.87056 0.00085 0.00000 0.04408 0.04430 2.91486 D102 -0.62535 0.00191 0.00000 0.10406 0.10474 -0.52061 D103 2.31339 -0.00024 0.00000 -0.02985 -0.03017 2.28322 D104 0.31542 -0.00056 0.00000 -0.04760 -0.04787 0.26755 D105 3.10269 0.00050 0.00000 0.01237 0.01257 3.11526 D106 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D107 -0.38738 0.00032 0.00000 -0.00476 -0.00460 -0.39199 D108 -0.79869 -0.00040 0.00000 -0.01223 -0.01228 -0.81097 D109 -2.31362 0.00025 0.00000 0.03002 0.03035 -2.28327 D110 1.41406 -0.00117 0.00000 -0.06179 -0.06195 1.35211 D111 -0.78917 -0.00074 0.00000 -0.04226 -0.04278 -0.83195 D112 -1.17646 -0.00042 0.00000 -0.04703 -0.04740 -1.22386 D113 -1.58777 -0.00113 0.00000 -0.05449 -0.05508 -1.64284 D114 -3.10270 -0.00049 0.00000 -0.01224 -0.01244 -3.11515 D115 0.62498 -0.00191 0.00000 -0.10406 -0.10474 0.52024 D116 1.99811 0.00032 0.00000 0.01771 0.01765 2.01576 D117 1.61082 0.00064 0.00000 0.01293 0.01303 1.62385 D118 1.19951 -0.00008 0.00000 0.00547 0.00536 1.20487 D119 -0.31542 0.00057 0.00000 0.04772 0.04799 -0.26743 D120 -2.87093 -0.00085 0.00000 -0.04410 -0.04431 -2.91523 Item Value Threshold Converged? Maximum Force 0.002678 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.081575 0.001800 NO RMS Displacement 0.015453 0.001200 NO Predicted change in Energy=-2.894599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.064209 -1.207091 0.282233 2 1 0 0.871685 -1.275861 1.335822 3 1 0 1.371542 -2.126870 -0.180327 4 6 0 1.458307 0.001324 -0.260134 5 1 0 1.848266 0.001728 -1.263054 6 6 0 1.062213 1.208876 0.282413 7 1 0 1.367770 2.129319 -0.179995 8 1 0 0.869222 1.277130 1.335948 9 6 0 -1.062122 -1.208912 -0.282253 10 1 0 -0.869493 -1.277324 -1.335847 11 1 0 -1.367795 -2.129247 0.180298 12 6 0 -1.458298 -0.001191 0.260134 13 1 0 -1.848272 -0.001465 1.263050 14 6 0 -1.064307 1.207061 -0.282391 15 1 0 -1.371499 2.126949 0.180041 16 1 0 -0.871438 1.275686 -1.335923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073241 0.000000 3 H 1.074434 1.809083 0.000000 4 C 1.381934 2.126594 2.131457 0.000000 5 H 2.112795 3.056158 2.435260 1.076066 0.000000 6 C 2.415968 2.705530 3.381866 1.381821 2.112713 7 H 3.381928 3.760194 4.256191 2.131427 2.435269 8 H 2.705492 2.552993 3.760137 2.126541 3.056140 9 C 2.199984 2.522352 2.603028 2.796019 3.301209 10 H 2.522363 3.188968 2.660675 2.865441 3.004577 11 H 2.602960 2.660597 2.762974 3.566534 4.119147 12 C 2.796019 2.865434 3.566583 2.962646 3.640532 13 H 3.301223 3.004588 4.119209 3.640543 4.477231 14 C 3.267646 3.539998 4.130239 2.796047 3.301153 15 H 4.130246 4.236369 5.074359 3.566488 4.118977 16 H 3.539680 4.084984 4.236006 2.865141 3.004175 6 7 8 9 10 6 C 0.000000 7 H 1.074431 0.000000 8 H 1.073237 1.809104 0.000000 9 C 3.267621 4.130208 3.539643 0.000000 10 H 3.539978 4.236337 4.084954 1.073241 0.000000 11 H 4.130186 5.074299 4.235939 1.074433 1.809081 12 C 2.796021 3.566433 2.865105 1.381930 2.126585 13 H 3.301135 4.118925 3.004146 2.112799 3.056155 14 C 2.200249 2.603084 2.522393 2.415974 2.705529 15 H 2.603131 2.762830 2.660666 3.381922 3.760186 16 H 2.522396 2.660622 3.188854 2.705514 2.553010 11 12 13 14 15 11 H 0.000000 12 C 2.131476 0.000000 13 H 2.435296 1.076066 0.000000 14 C 3.381884 1.381822 2.112705 0.000000 15 H 4.256197 2.131414 2.435234 1.074432 0.000000 16 H 3.760168 2.126550 3.056138 1.073237 1.809104 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 -1.070965 1.207951 0.251349 2 1 0 -0.908965 1.276557 1.310072 3 1 0 -1.364044 2.127980 -0.219883 4 6 0 -1.450167 -0.000143 -0.302238 5 1 0 -1.810932 -0.000224 -1.316026 6 6 0 -1.070910 -1.208017 0.251508 7 1 0 -1.363692 -2.128210 -0.219582 8 1 0 -0.908551 -1.276436 1.310185 9 6 0 1.070815 1.208073 -0.251352 10 1 0 0.908819 1.276649 -1.310077 11 1 0 1.363708 2.128158 0.219884 12 6 0 1.450157 0.000029 0.302237 13 1 0 1.810937 -0.000019 1.316020 14 6 0 1.071068 -1.207901 -0.251505 15 1 0 1.364009 -2.128039 0.219595 16 1 0 0.908720 -1.276362 -1.310181 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5658295 3.6412406 2.3199193 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4561095900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615029970 A.U. after 10 cycles Convg = 0.8210D-08 -V/T = 2.0022 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 -0.009328359 -0.000316637 -0.001769579 2 1 -0.001226730 -0.000052592 -0.000230495 3 1 -0.000462619 -0.000044753 -0.000228160 4 6 -0.003502887 -0.000003215 -0.002053929 5 1 0.000214278 -0.000000085 0.000026774 6 6 -0.009259003 0.000306410 -0.001750722 7 1 -0.000457478 0.000041881 -0.000229347 8 1 -0.001225701 0.000051014 -0.000232575 9 6 0.009336732 -0.000303820 0.001767179 10 1 0.001227419 -0.000051249 0.000230398 11 1 0.000456813 -0.000042045 0.000228421 12 6 0.003497003 0.000002966 0.002054989 13 1 -0.000212591 -0.000001862 -0.000026207 14 6 0.009256144 0.000318605 0.001751698 15 1 0.000460927 0.000043389 0.000229395 16 1 0.001226053 0.000051993 0.000232159 ------------------------------------------------------------------- Cartesian Forces: Max 0.009336732 RMS 0.002882095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002568486 RMS 0.000539542 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.92D-03 DEPred=-2.89D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 4.42D-01 DXNew= 5.0454D-01 1.3251D+00 Trust test= 1.01D+00 RLast= 4.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00187 0.00437 0.00677 0.00845 0.00870 Eigenvalues --- 0.00991 0.01127 0.01190 0.01460 0.01569 Eigenvalues --- 0.01611 0.01786 0.01807 0.01915 0.01944 Eigenvalues --- 0.02080 0.02441 0.02638 0.03759 0.03980 Eigenvalues --- 0.04731 0.04870 0.04944 0.05461 0.06527 Eigenvalues --- 0.08316 0.21172 0.26992 0.27176 0.27834 Eigenvalues --- 0.27972 0.28189 0.29154 0.30530 0.31481 Eigenvalues --- 0.33670 0.33719 0.36696 0.39020 0.39073 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.17469877D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25988 -0.25988 Iteration 1 RMS(Cart)= 0.00431222 RMS(Int)= 0.00013939 Iteration 2 RMS(Cart)= 0.00002308 RMS(Int)= 0.00013738 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013738 Iteration 1 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000938 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00001015 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00001166 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00001320 Iteration 5 RMS(Cart)= 0.00000094 RMS(Int)= 0.00001455 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02813 0.00039 -0.00047 -0.00027 -0.00070 2.02743 R2 2.03039 0.00070 -0.00077 0.00038 -0.00040 2.02998 R3 2.61148 0.00083 -0.00358 0.00231 -0.00124 2.61024 R4 4.15737 -0.00257 -0.00001 0.00000 0.00000 4.15737 R5 4.76658 -0.00171 -0.01568 -0.00176 -0.01744 4.74913 R6 4.91888 -0.00159 -0.00857 -0.00141 -0.00997 4.90891 R7 5.28371 -0.00180 -0.01818 0.00025 -0.01781 5.26590 R8 4.76656 -0.00171 -0.01567 -0.00175 -0.01742 4.74913 R9 4.91901 -0.00159 -0.00867 -0.00143 -0.01009 4.90892 R10 2.03347 0.00005 0.00011 -0.00030 -0.00019 2.03328 R11 2.61126 0.00083 -0.00365 0.00242 -0.00121 2.61005 R12 5.28371 -0.00180 -0.01818 0.00025 -0.01781 5.26590 R13 5.28376 -0.00179 -0.01822 0.00042 -0.01767 5.26609 R14 2.03038 0.00069 -0.00077 0.00038 -0.00040 2.02998 R15 2.02812 0.00039 -0.00049 -0.00026 -0.00070 2.02742 R16 5.28371 -0.00179 -0.01816 0.00041 -0.01762 5.26609 R17 4.15787 -0.00255 -0.00001 0.00000 0.00000 4.15787 R18 4.91920 -0.00158 -0.00864 -0.00139 -0.01003 4.90917 R19 4.76664 -0.00170 -0.01571 -0.00178 -0.01749 4.74914 R20 4.91912 -0.00158 -0.00857 -0.00138 -0.00995 4.90917 R21 4.76663 -0.00170 -0.01570 -0.00178 -0.01748 4.74915 R22 2.02813 0.00039 -0.00045 -0.00029 -0.00070 2.02743 R23 2.03038 0.00070 -0.00076 0.00037 -0.00040 2.02998 R24 2.61147 0.00083 -0.00360 0.00234 -0.00123 2.61024 R25 2.03347 0.00005 0.00011 -0.00030 -0.00019 2.03328 R26 2.61127 0.00083 -0.00363 0.00239 -0.00121 2.61005 R27 2.03038 0.00070 -0.00078 0.00038 -0.00040 2.02998 R28 2.02812 0.00039 -0.00048 -0.00026 -0.00070 2.02742 A1 2.00324 -0.00004 0.00433 -0.00001 0.00394 2.00718 A2 2.08572 -0.00002 0.00289 0.00185 0.00408 2.08980 A3 2.08339 0.00049 -0.00690 -0.00060 -0.00750 2.07589 A4 1.41835 0.00005 -0.00873 0.00008 -0.00856 1.40978 A5 1.44401 0.00007 -0.00885 -0.00296 -0.01166 1.43235 A6 2.09213 -0.00013 0.00398 -0.00064 0.00304 2.09517 A7 1.48999 0.00003 -0.00550 0.00013 -0.00530 1.48469 A8 1.51789 0.00010 -0.00471 -0.00228 -0.00695 1.51094 A9 2.24448 0.00059 -0.00293 -0.00031 -0.00330 2.24118 A10 1.56200 -0.00014 -0.00822 -0.00227 -0.01033 1.55167 A11 2.16623 0.00024 -0.00694 -0.00022 -0.00709 2.15914 A12 1.44753 -0.00025 -0.00877 0.00146 -0.00719 1.44033 A13 0.72083 0.00045 0.00263 0.00025 0.00282 0.72365 A14 0.81662 0.00053 0.00289 0.00095 0.00372 0.82034 A15 0.80870 0.00054 0.00252 0.00044 0.00289 0.81159 A16 2.05948 0.00000 -0.00086 0.00294 0.00198 2.06147 A17 2.12741 0.00001 0.00630 -0.00496 0.00088 2.12830 A18 1.69402 0.00024 0.00876 -0.00145 0.00719 1.70122 A19 2.05951 0.00000 -0.00086 0.00294 0.00199 2.06150 A20 1.89596 0.00008 -0.00058 0.00234 0.00176 1.89771 A21 1.89586 0.00008 -0.00057 0.00245 0.00188 1.89775 A22 1.69408 0.00025 0.00878 -0.00139 0.00726 1.70134 A23 0.89350 0.00063 0.00362 -0.00051 0.00301 0.89651 A24 2.09225 -0.00013 0.00393 -0.00065 0.00298 2.09523 A25 2.08581 -0.00002 0.00289 0.00185 0.00408 2.08989 A26 1.44756 -0.00025 -0.00877 0.00138 -0.00726 1.44029 A27 2.16609 0.00023 -0.00693 -0.00018 -0.00703 2.15906 A28 1.56178 -0.00015 -0.00822 -0.00209 -0.01015 1.55163 A29 2.00329 -0.00004 0.00434 -0.00003 0.00394 2.00722 A30 2.24426 0.00059 -0.00289 -0.00031 -0.00325 2.24101 A31 1.51759 0.00010 -0.00465 -0.00214 -0.00675 1.51084 A32 1.48991 0.00003 -0.00544 0.00003 -0.00535 1.48456 A33 1.44370 0.00007 -0.00885 -0.00282 -0.01152 1.43218 A34 1.41826 0.00004 -0.00874 -0.00006 -0.00871 1.40955 A35 2.08320 0.00048 -0.00692 -0.00064 -0.00755 2.07565 A36 0.80865 0.00054 0.00252 0.00042 0.00288 0.81154 A37 0.81660 0.00053 0.00287 0.00095 0.00370 0.82030 A38 0.72081 0.00045 0.00264 0.00026 0.00283 0.72364 A39 0.72082 0.00045 0.00263 0.00026 0.00283 0.72365 A40 0.81662 0.00053 0.00288 0.00095 0.00372 0.82034 A41 2.08341 0.00049 -0.00692 -0.00060 -0.00752 2.07589 A42 1.48992 0.00004 -0.00545 0.00014 -0.00524 1.48468 A43 1.56201 -0.00014 -0.00823 -0.00227 -0.01033 1.55167 A44 0.80868 0.00054 0.00255 0.00043 0.00291 0.81159 A45 1.41836 0.00005 -0.00874 0.00007 -0.00858 1.40979 A46 1.51783 0.00010 -0.00467 -0.00227 -0.00690 1.51093 A47 2.16622 0.00024 -0.00692 -0.00023 -0.00708 2.15914 A48 1.44402 0.00007 -0.00885 -0.00297 -0.01167 1.43235 A49 2.24441 0.00059 -0.00287 -0.00030 -0.00323 2.24118 A50 1.44753 -0.00025 -0.00877 0.00145 -0.00719 1.44033 A51 2.00324 -0.00004 0.00434 -0.00002 0.00394 2.00718 A52 2.08571 -0.00002 0.00292 0.00183 0.00409 2.08980 A53 2.09216 -0.00013 0.00391 -0.00061 0.00300 2.09517 A54 0.89350 0.00063 0.00362 -0.00051 0.00301 0.89651 A55 1.89598 0.00008 -0.00059 0.00233 0.00174 1.89771 A56 1.69410 0.00025 0.00876 -0.00140 0.00724 1.70134 A57 1.69403 0.00024 0.00876 -0.00144 0.00719 1.70122 A58 1.89587 0.00008 -0.00057 0.00245 0.00188 1.89775 A59 2.05949 0.00000 -0.00086 0.00292 0.00197 2.06147 A60 2.12742 0.00001 0.00627 -0.00495 0.00087 2.12830 A61 2.05950 0.00000 -0.00085 0.00294 0.00200 2.06150 A62 0.80866 0.00054 0.00252 0.00042 0.00288 0.81154 A63 0.81659 0.00053 0.00287 0.00096 0.00371 0.82030 A64 1.44754 -0.00025 -0.00875 0.00138 -0.00725 1.44029 A65 2.24430 0.00058 -0.00293 -0.00031 -0.00329 2.24101 A66 1.44371 0.00007 -0.00886 -0.00282 -0.01153 1.43218 A67 0.72081 0.00045 0.00263 0.00026 0.00282 0.72364 A68 2.16608 0.00023 -0.00692 -0.00018 -0.00702 2.15906 A69 1.51764 0.00010 -0.00469 -0.00215 -0.00679 1.51084 A70 1.41826 0.00004 -0.00874 -0.00006 -0.00871 1.40955 A71 1.56175 -0.00014 -0.00819 -0.00209 -0.01012 1.55163 A72 1.48995 0.00003 -0.00548 0.00002 -0.00539 1.48456 A73 2.08320 0.00048 -0.00693 -0.00063 -0.00756 2.07565 A74 2.09222 -0.00013 0.00395 -0.00065 0.00300 2.09523 A75 2.08582 -0.00002 0.00288 0.00184 0.00407 2.08989 A76 2.00328 -0.00004 0.00435 -0.00003 0.00394 2.00722 D1 2.91488 -0.00020 0.01151 -0.00003 0.01156 2.92644 D2 -0.52062 -0.00017 0.02723 0.00408 0.03151 -0.48911 D3 -1.35265 0.00006 0.01611 0.00313 0.01931 -1.33334 D4 0.26764 0.00025 -0.01250 -0.00273 -0.01532 0.25232 D5 3.11532 0.00027 0.00323 0.00138 0.00463 3.11995 D6 2.28329 0.00050 -0.00789 0.00043 -0.00757 2.27572 D7 -1.20486 0.00028 -0.00139 -0.00160 -0.00296 -1.20782 D8 1.64282 0.00031 0.01434 0.00250 0.01699 1.65981 D9 0.81080 0.00054 0.00322 0.00155 0.00479 0.81558 D10 -1.62406 0.00001 -0.00338 0.00138 -0.00204 -1.62610 D11 1.22362 0.00004 0.01234 0.00549 0.01791 1.24153 D12 0.39159 0.00027 0.00122 0.00453 0.00571 0.39730 D13 -2.01573 -0.00026 -0.00460 -0.00309 -0.00768 -2.02342 D14 0.83195 -0.00023 0.01112 0.00102 0.01227 0.84422 D15 -0.00008 0.00000 0.00000 0.00006 0.00007 -0.00001 D16 1.70363 0.00004 0.00380 -0.00005 0.00381 1.70743 D17 -0.02926 -0.00013 0.00333 -0.00136 0.00205 -0.02720 D18 2.11319 0.00001 0.00629 0.00211 0.00846 2.12164 D19 -2.55446 0.00019 0.00119 -0.00259 -0.00142 -2.55588 D20 1.99584 0.00002 0.00072 -0.00390 -0.00317 1.99267 D21 -2.14491 0.00017 0.00368 -0.00043 0.00323 -2.14167 D22 -0.40940 0.00003 -0.00250 -0.00229 -0.00478 -0.41418 D23 -2.14228 -0.00015 -0.00297 -0.00359 -0.00654 -2.14882 D24 0.00016 0.00000 -0.00001 -0.00013 -0.00014 0.00003 D25 -2.08462 0.00011 0.00111 0.00247 0.00352 -2.08110 D26 2.46568 -0.00006 0.00064 0.00117 0.00176 2.46745 D27 -1.67506 0.00008 0.00360 0.00463 0.00817 -1.66689 D28 -3.09885 0.00001 0.00008 0.00284 0.00285 -3.09600 D29 1.45145 -0.00016 -0.00039 0.00153 0.00109 1.45254 D30 -2.68929 -0.00001 0.00257 0.00499 0.00749 -2.68180 D31 -3.11510 -0.00027 -0.00326 -0.00131 -0.00460 -3.11970 D32 0.52025 0.00017 -0.02722 -0.00394 -0.03136 0.48889 D33 -0.83194 0.00023 -0.01112 -0.00099 -0.01224 -0.84418 D34 -1.22385 -0.00004 -0.01232 -0.00519 -0.01759 -1.24143 D35 -1.64284 -0.00030 -0.01431 -0.00244 -0.01690 -1.65974 D36 -0.26743 -0.00024 0.01246 0.00280 0.01535 -0.25207 D37 -2.91526 0.00020 -0.01150 0.00016 -0.01141 -2.92667 D38 2.01573 0.00026 0.00460 0.00311 0.00771 2.02344 D39 1.62383 -0.00001 0.00340 -0.00108 0.00236 1.62619 D40 1.20484 -0.00028 0.00141 0.00166 0.00305 1.20789 D41 -2.28324 -0.00050 0.00786 -0.00025 0.00771 -2.27553 D42 1.35211 -0.00006 -0.01609 -0.00289 -0.01906 1.33306 D43 -0.00008 0.00000 0.00001 0.00006 0.00007 -0.00001 D44 -0.39198 -0.00027 -0.00119 -0.00413 -0.00528 -0.39727 D45 -0.81098 -0.00054 -0.00318 -0.00139 -0.00459 -0.81557 D46 2.46568 -0.00006 0.00064 0.00118 0.00177 2.46745 D47 1.45145 -0.00016 -0.00038 0.00152 0.00109 1.45254 D48 -0.02927 -0.00013 0.00335 -0.00137 0.00207 -0.02720 D49 1.99581 0.00002 0.00077 -0.00392 -0.00314 1.99266 D50 -2.14228 -0.00015 -0.00298 -0.00358 -0.00654 -2.14882 D51 -1.67506 0.00008 0.00360 0.00464 0.00817 -1.66689 D52 -2.68929 -0.00001 0.00258 0.00499 0.00749 -2.68180 D53 2.11317 0.00001 0.00631 0.00210 0.00847 2.12164 D54 -2.14493 0.00017 0.00373 -0.00046 0.00326 -2.14168 D55 0.00016 0.00000 -0.00001 -0.00012 -0.00014 0.00002 D56 -2.08462 0.00011 0.00110 0.00248 0.00352 -2.08110 D57 -3.09885 0.00001 0.00008 0.00283 0.00284 -3.09600 D58 1.70361 0.00004 0.00382 -0.00006 0.00382 1.70743 D59 -2.55449 0.00020 0.00124 -0.00261 -0.00139 -2.55588 D60 -0.40940 0.00003 -0.00251 -0.00228 -0.00478 -0.41418 D61 2.68928 0.00001 -0.00256 -0.00492 -0.00741 2.68187 D62 1.67503 -0.00008 -0.00359 -0.00457 -0.00809 1.66694 D63 0.00016 0.00000 -0.00001 -0.00013 -0.00014 0.00003 D64 2.14530 -0.00017 -0.00371 0.00010 -0.00360 2.14171 D65 -2.11303 -0.00001 -0.00629 -0.00235 -0.00870 -2.12173 D66 -1.45156 0.00016 0.00040 -0.00144 -0.00100 -1.45256 D67 -2.46581 0.00007 -0.00063 -0.00109 -0.00168 -2.46749 D68 2.14251 0.00015 0.00295 0.00335 0.00627 2.14878 D69 -1.99553 -0.00002 -0.00076 0.00358 0.00281 -1.99272 D70 0.02932 0.00013 -0.00334 0.00113 -0.00229 0.02703 D71 3.09854 -0.00001 -0.00004 -0.00252 -0.00249 3.09606 D72 2.08430 -0.00011 -0.00107 -0.00217 -0.00317 2.08112 D73 0.40943 -0.00003 0.00251 0.00227 0.00478 0.41421 D74 2.55457 -0.00019 -0.00119 0.00250 0.00133 2.55590 D75 -1.70376 -0.00004 -0.00378 0.00006 -0.00378 -1.70754 D76 0.40943 -0.00003 0.00251 0.00228 0.00478 0.41421 D77 0.00016 0.00000 -0.00001 -0.00012 -0.00014 0.00002 D78 2.14253 0.00015 0.00294 0.00334 0.00626 2.14878 D79 2.55461 -0.00020 -0.00122 0.00250 0.00129 2.55590 D80 2.14534 -0.00017 -0.00374 0.00010 -0.00363 2.14171 D81 -1.99548 -0.00002 -0.00079 0.00356 0.00276 -1.99272 D82 -1.70374 -0.00004 -0.00379 0.00005 -0.00380 -1.70754 D83 -2.11301 -0.00001 -0.00632 -0.00234 -0.00872 -2.12173 D84 0.02935 0.00013 -0.00336 0.00112 -0.00233 0.02703 D85 3.09855 -0.00002 -0.00004 -0.00252 -0.00249 3.09606 D86 2.68928 0.00001 -0.00257 -0.00491 -0.00741 2.68187 D87 -1.45154 0.00016 0.00039 -0.00145 -0.00102 -1.45256 D88 2.08431 -0.00011 -0.00109 -0.00217 -0.00319 2.08112 D89 1.67504 -0.00008 -0.00361 -0.00456 -0.00811 1.66693 D90 -2.46577 0.00006 -0.00066 -0.00110 -0.00172 -2.46749 D91 0.81080 0.00054 0.00321 0.00155 0.00478 0.81558 D92 -1.20487 0.00028 -0.00138 -0.00159 -0.00295 -1.20782 D93 1.64285 0.00031 0.01432 0.00250 0.01697 1.65981 D94 0.39159 0.00027 0.00125 0.00451 0.00571 0.39730 D95 -1.62408 0.00001 -0.00335 0.00137 -0.00202 -1.62610 D96 1.22363 0.00004 0.01236 0.00546 0.01790 1.24153 D97 -0.00008 0.00000 0.00001 0.00006 0.00007 -0.00001 D98 -2.01575 -0.00026 -0.00459 -0.00308 -0.00767 -2.02341 D99 0.83197 -0.00023 0.01111 0.00101 0.01225 0.84422 D100 -1.35266 0.00006 0.01611 0.00313 0.01932 -1.33334 D101 2.91486 -0.00020 0.01151 -0.00001 0.01159 2.92644 D102 -0.52061 -0.00017 0.02722 0.00409 0.03151 -0.48911 D103 2.28322 0.00050 -0.00784 0.00044 -0.00750 2.27572 D104 0.26755 0.00025 -0.01244 -0.00270 -0.01524 0.25231 D105 3.11526 0.00027 0.00327 0.00139 0.00468 3.11995 D106 -0.00008 0.00000 0.00000 0.00006 0.00007 -0.00001 D107 -0.39199 -0.00027 -0.00120 -0.00413 -0.00528 -0.39727 D108 -0.81097 -0.00054 -0.00319 -0.00139 -0.00460 -0.81557 D109 -2.28327 -0.00050 0.00789 -0.00025 0.00774 -2.27553 D110 1.35211 -0.00006 -0.01610 -0.00288 -0.01906 1.33306 D111 -0.83195 0.00023 -0.01112 -0.00099 -0.01223 -0.84418 D112 -1.22386 -0.00004 -0.01232 -0.00518 -0.01758 -1.24144 D113 -1.64284 -0.00030 -0.01431 -0.00244 -0.01690 -1.65974 D114 -3.11515 -0.00027 -0.00323 -0.00130 -0.00456 -3.11970 D115 0.52024 0.00017 -0.02722 -0.00393 -0.03135 0.48889 D116 2.01576 0.00026 0.00459 0.00310 0.00768 2.02344 D117 1.62385 -0.00001 0.00339 -0.00109 0.00234 1.62619 D118 1.20487 -0.00028 0.00139 0.00165 0.00302 1.20789 D119 -0.26743 -0.00024 0.01247 0.00279 0.01535 -0.25208 D120 -2.91523 0.00020 -0.01151 0.00016 -0.01144 -2.92667 Item Value Threshold Converged? Maximum Force 0.000563 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.021866 0.001800 NO RMS Displacement 0.004309 0.001200 NO Predicted change in Energy=-1.477985D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063914 -1.206799 0.283344 2 1 0 0.860126 -1.273250 1.334584 3 1 0 1.365550 -2.127928 -0.179783 4 6 0 1.448331 0.001284 -0.265007 5 1 0 1.839079 0.001607 -1.267511 6 6 0 1.061962 1.208628 0.283357 7 1 0 1.361864 2.130300 -0.179814 8 1 0 0.857850 1.274741 1.334550 9 6 0 -1.061824 -1.208635 -0.283367 10 1 0 -0.857922 -1.274711 -1.334609 11 1 0 -1.361859 -2.130296 0.179742 12 6 0 -1.448331 -0.001230 0.265009 13 1 0 -1.839080 -0.001604 1.267513 14 6 0 -1.064056 1.206792 -0.283330 15 1 0 -1.365557 2.127933 0.179858 16 1 0 -0.860057 1.273279 -1.334522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072871 0.000000 3 H 1.074221 1.810866 0.000000 4 C 1.381278 2.128172 2.132525 0.000000 5 H 2.113357 3.058514 2.437684 1.075964 0.000000 6 C 2.415427 2.702876 3.382199 1.381181 2.113291 7 H 3.382236 3.758896 4.258230 2.132473 2.437653 8 H 2.702876 2.547993 3.758873 2.128131 3.058497 9 C 2.199983 2.513132 2.597686 2.786596 3.293700 10 H 2.513133 3.174317 2.646778 2.844471 2.984511 11 H 2.597683 2.646773 2.751005 3.555081 4.109204 12 C 2.786595 2.844469 3.555083 2.944754 3.627078 13 H 3.293699 2.984509 4.109206 3.627077 4.467125 14 C 3.267230 3.531393 4.127235 2.786695 3.293824 15 H 4.127163 4.225530 5.069580 3.555067 4.109237 16 H 3.531281 4.070378 4.225513 2.844378 2.984456 6 7 8 9 10 6 C 0.000000 7 H 1.074220 0.000000 8 H 1.072866 1.810887 0.000000 9 C 3.267231 4.127162 3.531283 0.000000 10 H 3.531393 4.225529 4.070380 1.072871 0.000000 11 H 4.127234 5.069578 4.225514 1.074221 1.810867 12 C 2.786694 3.555064 2.844379 1.381279 2.128172 13 H 3.293823 4.109235 2.984456 2.113357 3.058515 14 C 2.200248 2.597820 2.513141 2.415427 2.702875 15 H 2.597822 2.751035 2.646656 3.382235 3.758895 16 H 2.513139 2.646652 3.174138 2.702875 2.547991 11 12 13 14 15 11 H 0.000000 12 C 2.132527 0.000000 13 H 2.437686 1.075964 0.000000 14 C 3.382200 1.381180 2.113290 0.000000 15 H 4.258230 2.132472 2.437651 1.074219 0.000000 16 H 3.758873 2.128131 3.058496 1.072865 1.810887 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 -1.070340 1.207723 0.253682 2 1 0 -0.895814 1.273987 1.310187 3 1 0 -1.358181 2.129118 -0.217624 4 6 0 -1.440400 -0.000021 -0.305190 5 1 0 -1.803113 0.000004 -1.318175 6 6 0 -1.070478 -1.207704 0.253666 7 1 0 -1.358178 -2.129112 -0.217699 8 1 0 -0.895741 -1.274005 1.310128 9 6 0 1.070339 1.207725 -0.253682 10 1 0 0.895813 1.273988 -1.310187 11 1 0 1.358174 2.129122 0.217625 12 6 0 1.440400 -0.000019 0.305191 13 1 0 1.803112 0.000006 1.318176 14 6 0 1.070481 -1.207702 -0.253666 15 1 0 1.358185 -2.129109 0.217697 16 1 0 0.895742 -1.274002 -1.310128 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5631596 3.6634116 2.3304498 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7327006348 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615180106 A.U. after 9 cycles Convg = 0.5318D-08 -V/T = 2.0022 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 -0.010911618 -0.000068343 -0.002923126 2 1 -0.000045656 -0.000041929 0.000027233 3 1 -0.000012102 -0.000021979 -0.000020326 4 6 -0.000039476 0.000003158 -0.000056683 5 1 0.000022244 0.000000162 -0.000006973 6 6 -0.010839896 0.000046946 -0.002906256 7 1 -0.000012149 0.000021796 -0.000019560 8 1 -0.000046016 0.000041410 0.000026990 9 6 0.010912158 -0.000049300 0.002923287 10 1 0.000045678 -0.000041875 -0.000027091 11 1 0.000011843 -0.000021651 0.000020239 12 6 0.000039142 0.000002069 0.000056720 13 1 -0.000022213 0.000000087 0.000006947 14 6 0.010839912 0.000065885 0.002906056 15 1 0.000012287 0.000022031 0.000019646 16 1 0.000045863 0.000041533 -0.000027103 ------------------------------------------------------------------- Cartesian Forces: Max 0.010912158 RMS 0.003250558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002509792 RMS 0.000503854 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.50D-04 DEPred=-1.48D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 1.33D-01 DXNew= 8.4853D-01 3.9883D-01 Trust test= 1.02D+00 RLast= 1.33D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00187 0.00437 0.00677 0.00856 0.00870 Eigenvalues --- 0.00991 0.01127 0.01188 0.01459 0.01571 Eigenvalues --- 0.01610 0.01764 0.01785 0.01903 0.01944 Eigenvalues --- 0.02079 0.02440 0.02636 0.03758 0.03978 Eigenvalues --- 0.04729 0.04867 0.04941 0.05457 0.06520 Eigenvalues --- 0.08298 0.21146 0.26988 0.27172 0.27854 Eigenvalues --- 0.28003 0.28181 0.29151 0.30520 0.31474 Eigenvalues --- 0.33660 0.33711 0.36681 0.39019 0.39070 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.93058042D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99901 0.00643 -0.00544 Iteration 1 RMS(Cart)= 0.00035834 RMS(Int)= 0.00000347 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000347 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02743 0.00037 -0.00001 0.00008 0.00007 2.02750 R2 2.02998 0.00063 -0.00002 0.00008 0.00006 2.03005 R3 2.61024 0.00063 -0.00007 0.00020 0.00013 2.61037 R4 4.15737 -0.00251 0.00000 0.00000 0.00000 4.15737 R5 4.74913 -0.00140 -0.00031 -0.00058 -0.00089 4.74824 R6 4.90891 -0.00140 -0.00017 -0.00009 -0.00025 4.90865 R7 5.26590 -0.00155 -0.00036 0.00051 0.00016 5.26606 R8 4.74913 -0.00140 -0.00031 -0.00058 -0.00089 4.74824 R9 4.90892 -0.00140 -0.00017 -0.00009 -0.00026 4.90865 R10 2.03328 0.00001 0.00000 0.00004 0.00005 2.03332 R11 2.61005 0.00062 -0.00008 0.00019 0.00011 2.61017 R12 5.26590 -0.00155 -0.00036 0.00051 0.00015 5.26606 R13 5.26609 -0.00154 -0.00036 0.00048 0.00013 5.26622 R14 2.02998 0.00062 -0.00002 0.00008 0.00006 2.03004 R15 2.02742 0.00037 -0.00001 0.00008 0.00007 2.02749 R16 5.26609 -0.00154 -0.00036 0.00048 0.00013 5.26622 R17 4.15787 -0.00249 0.00000 0.00000 0.00000 4.15787 R18 4.90917 -0.00139 -0.00017 -0.00010 -0.00027 4.90890 R19 4.74914 -0.00139 -0.00031 -0.00059 -0.00090 4.74824 R20 4.90917 -0.00139 -0.00017 -0.00010 -0.00027 4.90890 R21 4.74915 -0.00139 -0.00031 -0.00060 -0.00090 4.74824 R22 2.02743 0.00037 -0.00001 0.00008 0.00007 2.02750 R23 2.02998 0.00063 -0.00002 0.00008 0.00006 2.03005 R24 2.61024 0.00063 -0.00007 0.00020 0.00013 2.61037 R25 2.03328 0.00001 0.00000 0.00004 0.00005 2.03332 R26 2.61005 0.00062 -0.00007 0.00019 0.00011 2.61017 R27 2.02998 0.00062 -0.00002 0.00008 0.00006 2.03004 R28 2.02742 0.00037 -0.00001 0.00008 0.00007 2.02749 A1 2.00718 -0.00010 0.00009 -0.00012 -0.00004 2.00713 A2 2.08980 -0.00007 0.00006 0.00048 0.00052 2.09032 A3 2.07589 0.00060 -0.00014 -0.00035 -0.00049 2.07540 A4 1.40978 0.00021 -0.00017 -0.00079 -0.00097 1.40882 A5 1.43235 0.00023 -0.00017 0.00018 0.00001 1.43237 A6 2.09517 -0.00021 0.00008 -0.00025 -0.00018 2.09499 A7 1.48469 0.00016 -0.00011 -0.00058 -0.00069 1.48399 A8 1.51094 0.00022 -0.00009 0.00029 0.00020 1.51113 A9 2.24118 0.00061 -0.00006 -0.00013 -0.00019 2.24099 A10 1.55167 0.00002 -0.00016 0.00055 0.00039 1.55206 A11 2.15914 0.00036 -0.00014 0.00020 0.00007 2.15921 A12 1.44033 -0.00003 -0.00018 -0.00006 -0.00023 1.44010 A13 0.72365 0.00038 0.00005 0.00005 0.00010 0.72375 A14 0.82034 0.00043 0.00006 0.00015 0.00021 0.82055 A15 0.81159 0.00043 0.00005 -0.00005 -0.00001 0.81159 A16 2.06147 0.00003 -0.00002 -0.00022 -0.00024 2.06123 A17 2.12830 -0.00013 0.00013 0.00045 0.00057 2.12887 A18 1.70122 0.00003 0.00018 0.00006 0.00023 1.70145 A19 2.06150 0.00003 -0.00002 -0.00021 -0.00024 2.06126 A20 1.89771 0.00010 -0.00001 0.00037 0.00036 1.89807 A21 1.89775 0.00010 -0.00001 0.00036 0.00034 1.89809 A22 1.70134 0.00003 0.00018 0.00005 0.00022 1.70156 A23 0.89651 0.00048 0.00007 0.00010 0.00017 0.89668 A24 2.09523 -0.00021 0.00008 -0.00024 -0.00017 2.09506 A25 2.08989 -0.00007 0.00006 0.00048 0.00052 2.09040 A26 1.44029 -0.00003 -0.00018 -0.00005 -0.00022 1.44007 A27 2.15906 0.00036 -0.00014 0.00020 0.00006 2.15912 A28 1.55163 0.00002 -0.00016 0.00052 0.00036 1.55199 A29 2.00722 -0.00010 0.00009 -0.00012 -0.00004 2.00718 A30 2.24101 0.00061 -0.00006 -0.00013 -0.00019 2.24082 A31 1.51084 0.00021 -0.00009 0.00026 0.00017 1.51101 A32 1.48456 0.00016 -0.00011 -0.00057 -0.00067 1.48388 A33 1.43218 0.00023 -0.00017 0.00015 -0.00002 1.43216 A34 1.40955 0.00021 -0.00017 -0.00078 -0.00095 1.40860 A35 2.07565 0.00059 -0.00014 -0.00036 -0.00050 2.07515 A36 0.81154 0.00043 0.00005 -0.00005 0.00000 0.81153 A37 0.82030 0.00043 0.00006 0.00015 0.00021 0.82051 A38 0.72364 0.00038 0.00005 0.00005 0.00010 0.72374 A39 0.72365 0.00038 0.00005 0.00005 0.00010 0.72375 A40 0.82034 0.00043 0.00006 0.00015 0.00021 0.82055 A41 2.07589 0.00060 -0.00014 -0.00035 -0.00049 2.07540 A42 1.48468 0.00016 -0.00011 -0.00058 -0.00069 1.48399 A43 1.55167 0.00002 -0.00016 0.00055 0.00039 1.55206 A44 0.81159 0.00043 0.00005 -0.00005 0.00000 0.81159 A45 1.40979 0.00021 -0.00017 -0.00079 -0.00097 1.40882 A46 1.51093 0.00022 -0.00009 0.00029 0.00020 1.51113 A47 2.15914 0.00036 -0.00014 0.00021 0.00007 2.15921 A48 1.43235 0.00023 -0.00017 0.00018 0.00001 1.43237 A49 2.24118 0.00061 -0.00006 -0.00013 -0.00019 2.24099 A50 1.44033 -0.00003 -0.00018 -0.00006 -0.00023 1.44010 A51 2.00718 -0.00010 0.00009 -0.00012 -0.00004 2.00713 A52 2.08980 -0.00007 0.00006 0.00048 0.00052 2.09032 A53 2.09517 -0.00021 0.00008 -0.00025 -0.00018 2.09499 A54 0.89651 0.00048 0.00007 0.00010 0.00017 0.89668 A55 1.89771 0.00010 -0.00001 0.00037 0.00036 1.89807 A56 1.70134 0.00003 0.00018 0.00005 0.00022 1.70156 A57 1.70122 0.00003 0.00018 0.00006 0.00023 1.70145 A58 1.89775 0.00010 -0.00001 0.00036 0.00034 1.89809 A59 2.06147 0.00003 -0.00002 -0.00022 -0.00024 2.06123 A60 2.12830 -0.00013 0.00013 0.00045 0.00057 2.12887 A61 2.06150 0.00003 -0.00002 -0.00021 -0.00024 2.06126 A62 0.81154 0.00043 0.00005 -0.00005 0.00000 0.81153 A63 0.82030 0.00043 0.00006 0.00015 0.00021 0.82051 A64 1.44029 -0.00003 -0.00018 -0.00005 -0.00022 1.44007 A65 2.24101 0.00061 -0.00006 -0.00013 -0.00019 2.24082 A66 1.43218 0.00023 -0.00017 0.00015 -0.00002 1.43216 A67 0.72364 0.00038 0.00005 0.00005 0.00010 0.72374 A68 2.15906 0.00036 -0.00014 0.00020 0.00006 2.15912 A69 1.51084 0.00021 -0.00009 0.00026 0.00017 1.51101 A70 1.40955 0.00021 -0.00017 -0.00078 -0.00095 1.40860 A71 1.55163 0.00002 -0.00016 0.00052 0.00036 1.55199 A72 1.48456 0.00016 -0.00011 -0.00057 -0.00068 1.48388 A73 2.07565 0.00059 -0.00014 -0.00035 -0.00049 2.07515 A74 2.09523 -0.00021 0.00008 -0.00024 -0.00017 2.09506 A75 2.08989 -0.00007 0.00006 0.00048 0.00052 2.09040 A76 2.00722 -0.00010 0.00009 -0.00012 -0.00004 2.00718 D1 2.92644 -0.00042 0.00023 -0.00044 -0.00021 2.92624 D2 -0.48911 -0.00071 0.00054 -0.00038 0.00017 -0.48894 D3 -1.33334 -0.00028 0.00032 -0.00006 0.00026 -1.33308 D4 0.25232 0.00050 -0.00025 -0.00066 -0.00091 0.25141 D5 3.11995 0.00021 0.00006 -0.00060 -0.00054 3.11941 D6 2.27572 0.00065 -0.00016 -0.00028 -0.00044 2.27528 D7 -1.20782 0.00028 -0.00003 -0.00033 -0.00035 -1.20817 D8 1.65981 0.00000 0.00028 -0.00027 0.00002 1.65983 D9 0.81558 0.00043 0.00006 0.00005 0.00011 0.81570 D10 -1.62610 0.00007 -0.00007 -0.00103 -0.00110 -1.62720 D11 1.24153 -0.00021 0.00024 -0.00097 -0.00072 1.24081 D12 0.39730 0.00022 0.00002 -0.00065 -0.00063 0.39667 D13 -2.02342 -0.00015 -0.00009 -0.00039 -0.00048 -2.02389 D14 0.84422 -0.00043 0.00022 -0.00033 -0.00010 0.84411 D15 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D16 1.70743 -0.00005 0.00008 0.00076 0.00084 1.70828 D17 -0.02720 -0.00020 0.00007 0.00056 0.00063 -0.02657 D18 2.12164 -0.00012 0.00012 0.00049 0.00061 2.12225 D19 -2.55588 0.00015 0.00003 0.00073 0.00075 -2.55513 D20 1.99267 0.00000 0.00002 0.00052 0.00054 1.99321 D21 -2.14167 0.00009 0.00007 0.00045 0.00052 -2.14115 D22 -0.41418 0.00007 -0.00005 0.00030 0.00025 -0.41393 D23 -2.14882 -0.00009 -0.00006 0.00009 0.00004 -2.14878 D24 0.00003 0.00000 0.00000 0.00002 0.00002 0.00004 D25 -2.08110 0.00011 0.00002 -0.00049 -0.00047 -2.08157 D26 2.46745 -0.00004 0.00001 -0.00069 -0.00068 2.46677 D27 -1.66689 0.00004 0.00007 -0.00076 -0.00070 -1.66759 D28 -3.09600 0.00000 0.00000 -0.00050 -0.00050 -3.09651 D29 1.45254 -0.00015 -0.00001 -0.00070 -0.00071 1.45183 D30 -2.68180 -0.00006 0.00005 -0.00078 -0.00073 -2.68253 D31 -3.11970 -0.00021 -0.00006 0.00059 0.00052 -3.11918 D32 0.48889 0.00071 -0.00054 0.00034 -0.00020 0.48869 D33 -0.84418 0.00043 -0.00022 0.00032 0.00010 -0.84408 D34 -1.24143 0.00022 -0.00024 0.00092 0.00068 -1.24076 D35 -1.65974 0.00000 -0.00028 0.00026 -0.00003 -1.65977 D36 -0.25207 -0.00049 0.00025 0.00065 0.00090 -0.25117 D37 -2.92667 0.00042 -0.00023 0.00040 0.00017 -2.92650 D38 2.02344 0.00015 0.00009 0.00039 0.00047 2.02392 D39 1.62619 -0.00007 0.00007 0.00098 0.00105 1.62724 D40 1.20789 -0.00028 0.00003 0.00032 0.00034 1.20823 D41 -2.27553 -0.00064 0.00016 0.00026 0.00042 -2.27511 D42 1.33306 0.00027 -0.00032 0.00001 -0.00031 1.33275 D43 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D44 -0.39727 -0.00022 -0.00002 0.00059 0.00057 -0.39670 D45 -0.81557 -0.00043 -0.00006 -0.00008 -0.00014 -0.81571 D46 2.46745 -0.00004 0.00001 -0.00069 -0.00068 2.46677 D47 1.45254 -0.00015 -0.00001 -0.00070 -0.00071 1.45183 D48 -0.02720 -0.00020 0.00007 0.00056 0.00063 -0.02657 D49 1.99266 0.00000 0.00002 0.00052 0.00054 1.99321 D50 -2.14882 -0.00009 -0.00006 0.00009 0.00004 -2.14878 D51 -1.66689 0.00004 0.00007 -0.00076 -0.00070 -1.66759 D52 -2.68180 -0.00006 0.00005 -0.00078 -0.00073 -2.68253 D53 2.12164 -0.00012 0.00012 0.00049 0.00061 2.12225 D54 -2.14168 0.00009 0.00007 0.00045 0.00052 -2.14115 D55 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D56 -2.08110 0.00011 0.00002 -0.00048 -0.00047 -2.08157 D57 -3.09600 0.00000 0.00000 -0.00050 -0.00050 -3.09651 D58 1.70743 -0.00005 0.00008 0.00077 0.00084 1.70828 D59 -2.55588 0.00015 0.00003 0.00073 0.00075 -2.55513 D60 -0.41418 0.00007 -0.00005 0.00030 0.00025 -0.41393 D61 2.68187 0.00006 -0.00005 0.00076 0.00072 2.68259 D62 1.66694 -0.00004 -0.00007 0.00075 0.00068 1.66762 D63 0.00003 0.00000 0.00000 0.00002 0.00002 0.00004 D64 2.14171 -0.00008 -0.00007 -0.00039 -0.00046 2.14125 D65 -2.12173 0.00012 -0.00012 -0.00045 -0.00058 -2.12231 D66 -1.45256 0.00015 0.00001 0.00069 0.00070 -1.45186 D67 -2.46749 0.00004 -0.00001 0.00067 0.00066 -2.46683 D68 2.14878 0.00009 0.00006 -0.00006 -0.00001 2.14878 D69 -1.99272 0.00000 -0.00002 -0.00046 -0.00048 -1.99320 D70 0.02703 0.00020 -0.00007 -0.00053 -0.00060 0.02643 D71 3.09606 0.00000 0.00000 0.00045 0.00045 3.09651 D72 2.08112 -0.00011 -0.00002 0.00044 0.00042 2.08154 D73 0.41421 -0.00007 0.00005 -0.00030 -0.00025 0.41397 D74 2.55590 -0.00015 -0.00003 -0.00070 -0.00073 2.55517 D75 -1.70754 0.00005 -0.00008 -0.00077 -0.00084 -1.70838 D76 0.41421 -0.00007 0.00005 -0.00030 -0.00025 0.41397 D77 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D78 2.14878 0.00009 0.00006 -0.00006 0.00000 2.14878 D79 2.55590 -0.00015 -0.00003 -0.00070 -0.00073 2.55517 D80 2.14171 -0.00008 -0.00007 -0.00038 -0.00046 2.14125 D81 -1.99272 0.00000 -0.00002 -0.00046 -0.00048 -1.99320 D82 -1.70754 0.00005 -0.00008 -0.00076 -0.00084 -1.70838 D83 -2.12173 0.00012 -0.00012 -0.00045 -0.00058 -2.12231 D84 0.02703 0.00020 -0.00007 -0.00053 -0.00060 0.02643 D85 3.09606 0.00000 0.00000 0.00045 0.00046 3.09651 D86 2.68187 0.00006 -0.00005 0.00077 0.00072 2.68259 D87 -1.45256 0.00015 0.00001 0.00069 0.00070 -1.45186 D88 2.08112 -0.00011 -0.00002 0.00044 0.00042 2.08154 D89 1.66693 -0.00004 -0.00007 0.00075 0.00069 1.66762 D90 -2.46749 0.00004 -0.00001 0.00067 0.00066 -2.46683 D91 0.81558 0.00043 0.00006 0.00005 0.00011 0.81570 D92 -1.20782 0.00028 -0.00003 -0.00033 -0.00035 -1.20817 D93 1.65981 0.00000 0.00028 -0.00027 0.00002 1.65983 D94 0.39730 0.00022 0.00002 -0.00065 -0.00063 0.39667 D95 -1.62610 0.00007 -0.00007 -0.00103 -0.00110 -1.62720 D96 1.24153 -0.00021 0.00024 -0.00097 -0.00072 1.24081 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -2.02341 -0.00015 -0.00009 -0.00039 -0.00048 -2.02389 D99 0.84422 -0.00043 0.00022 -0.00033 -0.00010 0.84411 D100 -1.33334 -0.00028 0.00032 -0.00006 0.00026 -1.33308 D101 2.92644 -0.00042 0.00023 -0.00044 -0.00021 2.92624 D102 -0.48911 -0.00071 0.00054 -0.00038 0.00017 -0.48894 D103 2.27572 0.00065 -0.00016 -0.00028 -0.00044 2.27528 D104 0.25231 0.00050 -0.00025 -0.00066 -0.00091 0.25141 D105 3.11995 0.00021 0.00006 -0.00060 -0.00053 3.11941 D106 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D107 -0.39727 -0.00022 -0.00002 0.00059 0.00057 -0.39670 D108 -0.81557 -0.00043 -0.00006 -0.00008 -0.00014 -0.81571 D109 -2.27553 -0.00064 0.00016 0.00026 0.00042 -2.27511 D110 1.33306 0.00027 -0.00032 0.00001 -0.00031 1.33275 D111 -0.84418 0.00043 -0.00022 0.00033 0.00010 -0.84408 D112 -1.24144 0.00022 -0.00024 0.00092 0.00068 -1.24076 D113 -1.65974 0.00000 -0.00028 0.00026 -0.00003 -1.65977 D114 -3.11970 -0.00021 -0.00006 0.00059 0.00053 -3.11918 D115 0.48889 0.00071 -0.00054 0.00035 -0.00020 0.48869 D116 2.02344 0.00015 0.00009 0.00039 0.00047 2.02392 D117 1.62619 -0.00007 0.00007 0.00098 0.00105 1.62724 D118 1.20789 -0.00028 0.00003 0.00032 0.00034 1.20823 D119 -0.25208 -0.00049 0.00025 0.00065 0.00090 -0.25117 D120 -2.92667 0.00042 -0.00023 0.00041 0.00017 -2.92650 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001982 0.001800 NO RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-2.391640D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063948 -1.207049 0.283225 2 1 0 0.859736 -1.274299 1.334369 3 1 0 1.365497 -2.127939 -0.180511 4 6 0 1.448263 0.001293 -0.264799 5 1 0 1.839471 0.001627 -1.267150 6 6 0 1.061989 1.208873 0.283258 7 1 0 1.361802 2.130323 -0.180488 8 1 0 0.857420 1.275753 1.334351 9 6 0 -1.061856 -1.208885 -0.283247 10 1 0 -0.857527 -1.275760 -1.334393 11 1 0 -1.361808 -2.130306 0.180470 12 6 0 -1.448264 -0.001222 0.264801 13 1 0 -1.839473 -0.001586 1.267152 14 6 0 -1.064084 1.207037 -0.283232 15 1 0 -1.365492 2.127957 0.180533 16 1 0 -0.859631 1.274292 -1.334323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072907 0.000000 3 H 1.074254 1.810900 0.000000 4 C 1.381346 2.128576 2.132506 0.000000 5 H 2.113290 3.058720 2.437311 1.075989 0.000000 6 C 2.415923 2.704050 3.382531 1.381240 2.113218 7 H 3.382573 3.760095 4.258264 2.132453 2.437284 8 H 2.704038 2.550053 3.760062 2.128526 3.058697 9 C 2.199985 2.512663 2.597548 2.786677 3.294101 10 H 2.512663 3.173528 2.645654 2.844567 2.984969 11 H 2.597548 2.645654 2.751092 3.555064 4.109615 12 C 2.786677 2.844568 3.555064 2.944546 3.627132 13 H 3.294101 2.984969 4.109615 3.627132 4.467363 14 C 3.267599 3.531960 4.127406 2.786763 3.294198 15 H 4.127346 4.225910 5.069645 3.555030 4.109606 16 H 3.531808 4.071051 4.225832 2.844430 2.984852 6 7 8 9 10 6 C 0.000000 7 H 1.074252 0.000000 8 H 1.072901 1.810919 0.000000 9 C 3.267598 4.127346 3.531808 0.000000 10 H 3.531960 4.225910 4.071050 1.072907 0.000000 11 H 4.127406 5.069645 4.225831 1.074254 1.810900 12 C 2.786763 3.555030 2.844430 1.381346 2.128576 13 H 3.294198 4.109606 2.984852 2.113290 3.058720 14 C 2.200250 2.597678 2.512662 2.415923 2.704050 15 H 2.597678 2.751086 2.645541 3.382573 3.760095 16 H 2.512662 2.645541 3.173340 2.704038 2.550053 11 12 13 14 15 11 H 0.000000 12 C 2.132506 0.000000 13 H 2.437311 1.075989 0.000000 14 C 3.382531 1.381240 2.113218 0.000000 15 H 4.258264 2.132453 2.437284 1.074252 0.000000 16 H 3.760062 2.128526 3.058697 1.072901 1.810919 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 -1.070346 1.207975 0.253661 2 1 0 -0.895294 1.275037 1.310065 3 1 0 -1.358126 2.129131 -0.218225 4 6 0 -1.440367 -0.000028 -0.304847 5 1 0 -1.803638 -0.000013 -1.317658 6 6 0 -1.070480 -1.207948 0.253666 7 1 0 -1.358119 -2.129133 -0.218244 8 1 0 -0.895187 -1.275015 1.310024 9 6 0 1.070345 1.207975 -0.253661 10 1 0 0.895293 1.275038 -1.310065 11 1 0 1.358125 2.129131 0.218225 12 6 0 1.440367 -0.000028 0.304847 13 1 0 1.803638 -0.000012 1.317658 14 6 0 1.070481 -1.207948 -0.253666 15 1 0 1.358119 -2.129133 0.218244 16 1 0 0.895187 -1.275016 -1.310024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618722 3.6636993 2.3300507 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7208273837 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615180339 A.U. after 8 cycles Convg = 0.2554D-08 -V/T = 2.0022 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 -0.010952570 -0.000011900 -0.002918026 2 1 -0.000001295 -0.000001315 0.000001436 3 1 0.000000585 -0.000000768 0.000001986 4 6 -0.000000503 -0.000000564 -0.000007478 5 1 0.000000094 -0.000000018 -0.000001149 6 6 -0.010878836 -0.000006413 -0.002897457 7 1 0.000000603 0.000000739 0.000001883 8 1 -0.000001139 0.000001388 0.000001334 9 6 0.010952599 0.000006955 0.002917988 10 1 0.000001279 -0.000001309 -0.000001414 11 1 -0.000000580 -0.000000748 -0.000001999 12 6 0.000000512 -0.000000487 0.000007490 13 1 -0.000000098 -0.000000013 0.000001144 14 6 0.010878817 0.000012321 0.002897485 15 1 -0.000000602 0.000000751 -0.000001883 16 1 0.000001134 0.000001383 -0.000001339 ------------------------------------------------------------------- Cartesian Forces: Max 0.010952599 RMS 0.003260996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002497823 RMS 0.000501182 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.33D-07 DEPred=-2.39D-07 R= 9.76D-01 Trust test= 9.76D-01 RLast= 7.03D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00187 0.00437 0.00687 0.00870 0.00880 Eigenvalues --- 0.00991 0.01127 0.01188 0.01459 0.01573 Eigenvalues --- 0.01610 0.01758 0.01785 0.01893 0.01944 Eigenvalues --- 0.02079 0.02440 0.02636 0.03758 0.03978 Eigenvalues --- 0.04729 0.04867 0.04906 0.05457 0.06520 Eigenvalues --- 0.08304 0.21146 0.26987 0.27171 0.27878 Eigenvalues --- 0.28004 0.28181 0.29151 0.30399 0.31474 Eigenvalues --- 0.33660 0.33712 0.36413 0.39019 0.39023 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.77912969D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99481 0.00864 -0.00420 0.00075 Iteration 1 RMS(Cart)= 0.00001063 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000251 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02750 0.00034 0.00000 0.00001 0.00000 2.02750 R2 2.03005 0.00060 0.00000 0.00000 0.00000 2.03005 R3 2.61037 0.00055 0.00001 0.00000 0.00001 2.61037 R4 4.15737 -0.00250 0.00000 0.00000 0.00000 4.15737 R5 4.74824 -0.00139 -0.00001 0.00000 -0.00001 4.74824 R6 4.90865 -0.00139 -0.00001 0.00003 0.00003 4.90868 R7 5.26606 -0.00157 -0.00001 -0.00001 -0.00001 5.26604 R8 4.74824 -0.00139 -0.00001 0.00000 -0.00001 4.74824 R9 4.90865 -0.00139 -0.00001 0.00003 0.00003 4.90868 R10 2.03332 0.00000 0.00000 0.00000 0.00000 2.03333 R11 2.61017 0.00055 0.00001 0.00001 0.00001 2.61018 R12 5.26606 -0.00157 -0.00001 -0.00001 -0.00001 5.26604 R13 5.26622 -0.00156 -0.00001 0.00000 -0.00001 5.26621 R14 2.03004 0.00060 0.00000 0.00000 0.00000 2.03004 R15 2.02749 0.00033 0.00000 0.00001 0.00000 2.02749 R16 5.26622 -0.00156 -0.00001 0.00000 -0.00001 5.26621 R17 4.15787 -0.00248 0.00000 0.00000 0.00000 4.15787 R18 4.90890 -0.00138 -0.00001 0.00003 0.00003 4.90893 R19 4.74824 -0.00138 -0.00001 0.00000 0.00000 4.74824 R20 4.90890 -0.00138 -0.00001 0.00003 0.00003 4.90893 R21 4.74824 -0.00138 -0.00001 0.00000 0.00000 4.74824 R22 2.02750 0.00034 0.00000 0.00001 0.00000 2.02750 R23 2.03005 0.00060 0.00000 0.00000 0.00000 2.03005 R24 2.61037 0.00055 0.00001 0.00000 0.00001 2.61037 R25 2.03332 0.00000 0.00000 0.00000 0.00000 2.03333 R26 2.61017 0.00055 0.00001 0.00001 0.00001 2.61018 R27 2.03004 0.00060 0.00000 0.00000 0.00000 2.03004 R28 2.02749 0.00033 0.00000 0.00001 0.00000 2.02749 A1 2.00713 -0.00009 0.00000 -0.00002 -0.00001 2.00712 A2 2.09032 -0.00007 0.00000 0.00000 0.00000 2.09033 A3 2.07540 0.00060 0.00000 0.00000 0.00000 2.07540 A4 1.40882 0.00023 0.00000 0.00001 0.00001 1.40883 A5 1.43237 0.00023 -0.00001 -0.00001 -0.00002 1.43234 A6 2.09499 -0.00022 0.00000 0.00001 0.00001 2.09500 A7 1.48399 0.00017 0.00000 0.00002 0.00003 1.48402 A8 1.51113 0.00022 -0.00001 0.00001 -0.00001 1.51113 A9 2.24099 0.00060 0.00000 0.00002 0.00002 2.24101 A10 1.55206 0.00002 -0.00001 -0.00001 -0.00002 1.55204 A11 2.15921 0.00036 0.00000 -0.00001 -0.00001 2.15920 A12 1.44010 -0.00001 0.00000 0.00000 0.00000 1.44010 A13 0.72375 0.00037 0.00000 -0.00001 0.00000 0.72375 A14 0.82055 0.00041 0.00000 0.00000 0.00001 0.82055 A15 0.81159 0.00041 0.00000 0.00000 0.00000 0.81159 A16 2.06123 0.00004 0.00001 0.00000 0.00001 2.06124 A17 2.12887 -0.00015 -0.00002 0.00000 -0.00001 2.12886 A18 1.70145 0.00001 0.00000 0.00000 0.00000 1.70145 A19 2.06126 0.00004 0.00001 0.00000 0.00001 2.06127 A20 1.89807 0.00010 0.00001 -0.00001 0.00000 1.89807 A21 1.89809 0.00010 0.00001 0.00000 0.00000 1.89809 A22 1.70156 0.00001 0.00000 0.00001 0.00000 1.70157 A23 0.89668 0.00045 0.00000 0.00000 0.00000 0.89668 A24 2.09506 -0.00022 0.00000 0.00001 0.00001 2.09507 A25 2.09040 -0.00007 0.00000 0.00000 0.00000 2.09041 A26 1.44007 -0.00001 0.00000 -0.00001 -0.00001 1.44006 A27 2.15912 0.00036 0.00000 -0.00001 -0.00001 2.15911 A28 1.55199 0.00002 -0.00001 0.00000 -0.00002 1.55198 A29 2.00718 -0.00009 0.00000 -0.00002 -0.00001 2.00716 A30 2.24082 0.00060 0.00000 0.00002 0.00002 2.24084 A31 1.51101 0.00022 -0.00001 0.00001 0.00000 1.51101 A32 1.48388 0.00017 0.00000 0.00002 0.00002 1.48391 A33 1.43216 0.00023 -0.00001 0.00000 -0.00001 1.43214 A34 1.40860 0.00022 0.00000 0.00001 0.00001 1.40860 A35 2.07515 0.00059 0.00000 0.00000 0.00000 2.07515 A36 0.81153 0.00041 0.00000 0.00000 0.00000 0.81154 A37 0.82051 0.00041 0.00000 0.00000 0.00000 0.82051 A38 0.72374 0.00037 0.00000 -0.00001 -0.00001 0.72373 A39 0.72375 0.00037 0.00000 -0.00001 0.00000 0.72375 A40 0.82055 0.00041 0.00000 0.00000 0.00001 0.82055 A41 2.07540 0.00060 0.00000 0.00000 0.00000 2.07540 A42 1.48399 0.00017 0.00000 0.00002 0.00003 1.48402 A43 1.55206 0.00002 -0.00001 -0.00001 -0.00002 1.55204 A44 0.81159 0.00041 0.00000 0.00000 0.00000 0.81159 A45 1.40882 0.00023 0.00000 0.00001 0.00001 1.40883 A46 1.51113 0.00022 -0.00001 0.00001 -0.00001 1.51113 A47 2.15921 0.00036 0.00000 -0.00001 -0.00001 2.15920 A48 1.43237 0.00023 -0.00001 -0.00001 -0.00002 1.43234 A49 2.24099 0.00060 0.00000 0.00002 0.00002 2.24101 A50 1.44010 -0.00001 0.00000 0.00000 0.00000 1.44010 A51 2.00713 -0.00009 0.00000 -0.00002 -0.00001 2.00712 A52 2.09032 -0.00007 0.00000 0.00000 0.00000 2.09033 A53 2.09499 -0.00022 0.00000 0.00001 0.00001 2.09500 A54 0.89668 0.00045 0.00000 0.00000 0.00000 0.89668 A55 1.89807 0.00010 0.00001 -0.00001 0.00000 1.89807 A56 1.70156 0.00001 0.00000 0.00001 0.00000 1.70157 A57 1.70145 0.00001 0.00000 0.00000 0.00000 1.70145 A58 1.89809 0.00010 0.00001 0.00000 0.00000 1.89809 A59 2.06123 0.00004 0.00001 0.00000 0.00001 2.06124 A60 2.12887 -0.00015 -0.00002 0.00000 -0.00001 2.12886 A61 2.06126 0.00004 0.00001 0.00000 0.00001 2.06127 A62 0.81153 0.00041 0.00000 0.00000 0.00000 0.81154 A63 0.82051 0.00041 0.00000 0.00000 0.00000 0.82051 A64 1.44007 -0.00001 0.00000 -0.00001 -0.00001 1.44006 A65 2.24082 0.00060 0.00000 0.00002 0.00002 2.24084 A66 1.43216 0.00023 -0.00001 0.00000 -0.00001 1.43214 A67 0.72374 0.00037 0.00000 -0.00001 -0.00001 0.72373 A68 2.15912 0.00036 0.00000 -0.00001 -0.00001 2.15911 A69 1.51101 0.00022 -0.00001 0.00001 0.00000 1.51101 A70 1.40860 0.00022 0.00000 0.00001 0.00001 1.40860 A71 1.55199 0.00002 -0.00001 0.00000 -0.00002 1.55198 A72 1.48388 0.00017 0.00000 0.00002 0.00002 1.48391 A73 2.07515 0.00059 0.00000 0.00000 0.00000 2.07515 A74 2.09506 -0.00022 0.00000 0.00001 0.00001 2.09507 A75 2.09040 -0.00007 0.00000 0.00000 0.00000 2.09041 A76 2.00718 -0.00009 0.00000 -0.00002 -0.00001 2.00716 D1 2.92624 -0.00043 0.00001 0.00001 0.00002 2.92626 D2 -0.48894 -0.00072 0.00003 0.00001 0.00004 -0.48890 D3 -1.33308 -0.00029 0.00002 0.00001 0.00003 -1.33305 D4 0.25141 0.00051 -0.00001 0.00003 0.00002 0.25142 D5 3.11941 0.00022 0.00001 0.00003 0.00004 3.11945 D6 2.27528 0.00065 0.00000 0.00003 0.00003 2.27530 D7 -1.20817 0.00028 0.00000 0.00001 0.00000 -1.20817 D8 1.65983 -0.00001 0.00002 0.00001 0.00002 1.65986 D9 0.81570 0.00042 0.00001 0.00001 0.00001 0.81571 D10 -1.62720 0.00008 0.00001 0.00002 0.00003 -1.62717 D11 1.24081 -0.00021 0.00003 0.00002 0.00005 1.24086 D12 0.39667 0.00022 0.00002 0.00002 0.00003 0.39671 D13 -2.02389 -0.00014 -0.00001 0.00000 -0.00001 -2.02390 D14 0.84411 -0.00043 0.00001 0.00000 0.00002 0.84413 D15 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D16 1.70828 -0.00007 0.00000 0.00000 0.00000 1.70827 D17 -0.02657 -0.00021 -0.00001 0.00000 -0.00001 -0.02658 D18 2.12225 -0.00013 0.00001 0.00000 0.00000 2.12226 D19 -2.55513 0.00015 -0.00001 -0.00002 -0.00003 -2.55516 D20 1.99321 0.00000 -0.00002 -0.00002 -0.00004 1.99317 D21 -2.14115 0.00009 0.00000 -0.00002 -0.00003 -2.14118 D22 -0.41393 0.00006 -0.00001 0.00000 -0.00001 -0.41394 D23 -2.14878 -0.00009 -0.00001 0.00000 -0.00002 -2.14880 D24 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D25 -2.08157 0.00012 0.00001 0.00001 0.00002 -2.08155 D26 2.46677 -0.00003 0.00001 0.00001 0.00001 2.46678 D27 -1.66759 0.00006 0.00002 0.00000 0.00002 -1.66757 D28 -3.09651 0.00000 0.00001 0.00002 0.00003 -3.09648 D29 1.45183 -0.00014 0.00001 0.00002 0.00002 1.45185 D30 -2.68253 -0.00006 0.00002 0.00001 0.00004 -2.68250 D31 -3.11918 -0.00021 -0.00001 -0.00003 -0.00004 -3.11921 D32 0.48869 0.00072 -0.00003 -0.00001 -0.00004 0.48865 D33 -0.84408 0.00043 -0.00001 0.00000 -0.00002 -0.84410 D34 -1.24076 0.00021 -0.00003 -0.00001 -0.00004 -1.24080 D35 -1.65977 0.00002 -0.00002 -0.00001 -0.00002 -1.65979 D36 -0.25117 -0.00050 0.00001 -0.00003 -0.00002 -0.25119 D37 -2.92650 0.00043 -0.00001 -0.00001 -0.00001 -2.92651 D38 2.02392 0.00014 0.00001 0.00000 0.00001 2.02393 D39 1.62724 -0.00008 -0.00001 -0.00001 -0.00002 1.62723 D40 1.20823 -0.00027 0.00000 -0.00001 0.00000 1.20823 D41 -2.27511 -0.00064 0.00000 -0.00002 -0.00002 -2.27513 D42 1.33275 0.00029 -0.00002 0.00000 -0.00002 1.33273 D43 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D44 -0.39670 -0.00022 -0.00002 0.00000 -0.00002 -0.39672 D45 -0.81571 -0.00041 -0.00001 0.00000 0.00000 -0.81572 D46 2.46677 -0.00003 0.00001 0.00001 0.00001 2.46678 D47 1.45183 -0.00014 0.00001 0.00002 0.00002 1.45185 D48 -0.02657 -0.00021 -0.00001 0.00000 -0.00001 -0.02658 D49 1.99321 0.00000 -0.00002 -0.00002 -0.00004 1.99317 D50 -2.14878 -0.00009 -0.00001 0.00000 -0.00002 -2.14880 D51 -1.66759 0.00006 0.00002 0.00000 0.00002 -1.66757 D52 -2.68253 -0.00006 0.00002 0.00001 0.00004 -2.68250 D53 2.12225 -0.00013 0.00001 0.00000 0.00000 2.12226 D54 -2.14115 0.00009 0.00000 -0.00002 -0.00003 -2.14118 D55 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D56 -2.08157 0.00012 0.00001 0.00001 0.00002 -2.08155 D57 -3.09651 0.00000 0.00001 0.00002 0.00003 -3.09648 D58 1.70828 -0.00007 0.00000 0.00000 0.00000 1.70827 D59 -2.55513 0.00015 -0.00001 -0.00002 -0.00003 -2.55516 D60 -0.41393 0.00006 -0.00001 0.00000 -0.00001 -0.41394 D61 2.68259 0.00006 -0.00002 -0.00001 -0.00003 2.68255 D62 1.66762 -0.00006 -0.00002 0.00000 -0.00002 1.66760 D63 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D64 2.14125 -0.00008 0.00000 0.00001 0.00001 2.14126 D65 -2.12231 0.00013 -0.00001 0.00000 -0.00001 -2.12232 D66 -1.45186 0.00014 -0.00001 -0.00001 -0.00002 -1.45188 D67 -2.46683 0.00003 -0.00001 0.00000 -0.00001 -2.46684 D68 2.14878 0.00009 0.00001 0.00000 0.00001 2.14879 D69 -1.99320 0.00000 0.00001 0.00001 0.00003 -1.99318 D70 0.02643 0.00021 0.00000 0.00000 0.00000 0.02643 D71 3.09651 -0.00001 -0.00001 -0.00001 -0.00002 3.09649 D72 2.08154 -0.00012 -0.00001 0.00000 -0.00001 2.08154 D73 0.41397 -0.00006 0.00001 0.00000 0.00001 0.41398 D74 2.55517 -0.00015 0.00001 0.00002 0.00003 2.55520 D75 -1.70838 0.00006 0.00000 0.00000 0.00000 -1.70838 D76 0.41397 -0.00006 0.00001 0.00000 0.00001 0.41398 D77 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D78 2.14878 0.00009 0.00001 0.00000 0.00001 2.14879 D79 2.55517 -0.00015 0.00001 0.00002 0.00003 2.55520 D80 2.14125 -0.00008 0.00000 0.00001 0.00001 2.14126 D81 -1.99320 0.00000 0.00001 0.00001 0.00003 -1.99318 D82 -1.70838 0.00006 0.00000 0.00000 0.00000 -1.70838 D83 -2.12231 0.00013 -0.00001 0.00000 -0.00001 -2.12232 D84 0.02643 0.00021 0.00000 0.00000 0.00000 0.02643 D85 3.09651 -0.00001 -0.00001 -0.00001 -0.00002 3.09649 D86 2.68259 0.00006 -0.00002 -0.00001 -0.00003 2.68255 D87 -1.45186 0.00014 -0.00001 -0.00001 -0.00002 -1.45188 D88 2.08154 -0.00012 -0.00001 0.00000 -0.00001 2.08154 D89 1.66762 -0.00006 -0.00002 0.00000 -0.00002 1.66760 D90 -2.46683 0.00003 -0.00001 0.00000 -0.00001 -2.46684 D91 0.81570 0.00042 0.00001 0.00001 0.00001 0.81571 D92 -1.20817 0.00028 0.00000 0.00001 0.00000 -1.20817 D93 1.65983 -0.00001 0.00002 0.00001 0.00003 1.65986 D94 0.39667 0.00022 0.00002 0.00002 0.00003 0.39671 D95 -1.62720 0.00008 0.00001 0.00002 0.00003 -1.62717 D96 1.24081 -0.00021 0.00003 0.00002 0.00005 1.24086 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -2.02389 -0.00014 -0.00001 0.00000 -0.00001 -2.02390 D99 0.84411 -0.00043 0.00001 0.00000 0.00002 0.84413 D100 -1.33308 -0.00029 0.00002 0.00001 0.00003 -1.33305 D101 2.92624 -0.00043 0.00001 0.00001 0.00002 2.92626 D102 -0.48894 -0.00072 0.00003 0.00001 0.00004 -0.48890 D103 2.27528 0.00065 0.00000 0.00003 0.00003 2.27530 D104 0.25141 0.00051 -0.00001 0.00003 0.00002 0.25142 D105 3.11941 0.00022 0.00001 0.00003 0.00004 3.11945 D106 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.39670 -0.00022 -0.00002 0.00000 -0.00002 -0.39672 D108 -0.81571 -0.00041 -0.00001 0.00000 0.00000 -0.81572 D109 -2.27511 -0.00064 0.00000 -0.00002 -0.00002 -2.27513 D110 1.33275 0.00029 -0.00002 0.00000 -0.00002 1.33273 D111 -0.84408 0.00043 -0.00001 0.00000 -0.00002 -0.84410 D112 -1.24076 0.00021 -0.00003 -0.00001 -0.00004 -1.24080 D113 -1.65977 0.00002 -0.00002 -0.00001 -0.00002 -1.65979 D114 -3.11918 -0.00021 -0.00001 -0.00003 -0.00004 -3.11921 D115 0.48869 0.00072 -0.00003 -0.00001 -0.00004 0.48865 D116 2.02392 0.00014 0.00001 0.00000 0.00001 2.02393 D117 1.62724 -0.00008 -0.00001 -0.00001 -0.00002 1.62723 D118 1.20823 -0.00027 0.00000 -0.00001 0.00000 1.20823 D119 -0.25117 -0.00050 0.00001 -0.00003 -0.00002 -0.25119 D120 -2.92650 0.00043 -0.00001 -0.00001 -0.00001 -2.92651 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000061 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-1.110029D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0006 ! ! R3 R(1,4) 1.3813 -DE/DX = 0.0006 ! ! R4 R(1,9) 2.2 -DE/DX = -0.0025 ! ! R5 R(1,10) 2.5127 -DE/DX = -0.0014 ! ! R6 R(1,11) 2.5975 -DE/DX = -0.0014 ! ! R7 R(1,12) 2.7867 -DE/DX = -0.0016 ! ! R8 R(2,9) 2.5127 -DE/DX = -0.0014 ! ! R9 R(3,9) 2.5975 -DE/DX = -0.0014 ! ! R10 R(4,5) 1.076 -DE/DX = 0.0 ! ! R11 R(4,6) 1.3812 -DE/DX = 0.0006 ! ! R12 R(4,9) 2.7867 -DE/DX = -0.0016 ! ! R13 R(4,14) 2.7868 -DE/DX = -0.0016 ! ! R14 R(6,7) 1.0743 -DE/DX = 0.0006 ! ! R15 R(6,8) 1.0729 -DE/DX = 0.0003 ! ! R16 R(6,12) 2.7868 -DE/DX = -0.0016 ! ! R17 R(6,14) 2.2002 -DE/DX = -0.0025 ! ! R18 R(6,15) 2.5977 -DE/DX = -0.0014 ! ! R19 R(6,16) 2.5127 -DE/DX = -0.0014 ! ! R20 R(7,14) 2.5977 -DE/DX = -0.0014 ! ! R21 R(8,14) 2.5127 -DE/DX = -0.0014 ! ! R22 R(9,10) 1.0729 -DE/DX = 0.0003 ! ! R23 R(9,11) 1.0743 -DE/DX = 0.0006 ! ! R24 R(9,12) 1.3813 -DE/DX = 0.0006 ! ! R25 R(12,13) 1.076 -DE/DX = 0.0 ! ! R26 R(12,14) 1.3812 -DE/DX = 0.0006 ! ! R27 R(14,15) 1.0743 -DE/DX = 0.0006 ! ! R28 R(14,16) 1.0729 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 115.0002 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 119.7667 -DE/DX = -0.0001 ! ! A3 A(2,1,10) 118.9117 -DE/DX = 0.0006 ! ! A4 A(2,1,11) 80.7194 -DE/DX = 0.0002 ! ! A5 A(2,1,12) 82.0685 -DE/DX = 0.0002 ! ! A6 A(3,1,4) 120.034 -DE/DX = -0.0002 ! ! A7 A(3,1,10) 85.0266 -DE/DX = 0.0002 ! ! A8 A(3,1,11) 86.5816 -DE/DX = 0.0002 ! ! A9 A(3,1,12) 128.3995 -DE/DX = 0.0006 ! ! A10 A(4,1,10) 88.9267 -DE/DX = 0.0 ! ! A11 A(4,1,11) 123.7136 -DE/DX = 0.0004 ! ! A12 A(4,1,12) 82.5117 -DE/DX = 0.0 ! ! A13 A(10,1,11) 41.4678 -DE/DX = 0.0004 ! ! A14 A(10,1,12) 47.0138 -DE/DX = 0.0004 ! ! A15 A(11,1,12) 46.5006 -DE/DX = 0.0004 ! ! A16 A(1,4,5) 118.0996 -DE/DX = 0.0 ! ! A17 A(1,4,6) 121.9752 -DE/DX = -0.0001 ! ! A18 A(1,4,14) 97.4859 -DE/DX = 0.0 ! ! A19 A(5,4,6) 118.1017 -DE/DX = 0.0 ! ! A20 A(5,4,9) 108.7516 -DE/DX = 0.0001 ! ! A21 A(5,4,14) 108.7526 -DE/DX = 0.0001 ! ! A22 A(6,4,9) 97.4925 -DE/DX = 0.0 ! ! A23 A(9,4,14) 51.3761 -DE/DX = 0.0005 ! ! A24 A(4,6,7) 120.0382 -DE/DX = -0.0002 ! ! A25 A(4,6,8) 119.7714 -DE/DX = -0.0001 ! ! A26 A(4,6,12) 82.5099 -DE/DX = 0.0 ! ! A27 A(4,6,15) 123.7086 -DE/DX = 0.0004 ! ! A28 A(4,6,16) 88.9226 -DE/DX = 0.0 ! ! A29 A(7,6,8) 115.0028 -DE/DX = -0.0001 ! ! A30 A(7,6,12) 128.3894 -DE/DX = 0.0006 ! ! A31 A(7,6,15) 86.5745 -DE/DX = 0.0002 ! ! A32 A(7,6,16) 85.0203 -DE/DX = 0.0002 ! ! A33 A(8,6,12) 82.0566 -DE/DX = 0.0002 ! ! A34 A(8,6,15) 80.7066 -DE/DX = 0.0002 ! ! A35 A(8,6,16) 118.8975 -DE/DX = 0.0006 ! ! A36 A(12,6,15) 46.4974 -DE/DX = 0.0004 ! ! A37 A(12,6,16) 47.0116 -DE/DX = 0.0004 ! ! A38 A(15,6,16) 41.467 -DE/DX = 0.0004 ! ! A39 A(2,9,3) 41.4678 -DE/DX = 0.0004 ! ! A40 A(2,9,4) 47.0138 -DE/DX = 0.0004 ! ! A41 A(2,9,10) 118.9117 -DE/DX = 0.0006 ! ! A42 A(2,9,11) 85.0266 -DE/DX = 0.0002 ! ! A43 A(2,9,12) 88.9267 -DE/DX = 0.0 ! ! A44 A(3,9,4) 46.5006 -DE/DX = 0.0004 ! ! A45 A(3,9,10) 80.7194 -DE/DX = 0.0002 ! ! A46 A(3,9,11) 86.5816 -DE/DX = 0.0002 ! ! A47 A(3,9,12) 123.7136 -DE/DX = 0.0004 ! ! A48 A(4,9,10) 82.0685 -DE/DX = 0.0002 ! ! A49 A(4,9,11) 128.3995 -DE/DX = 0.0006 ! ! A50 A(4,9,12) 82.5117 -DE/DX = 0.0 ! ! A51 A(10,9,11) 115.0002 -DE/DX = -0.0001 ! ! A52 A(10,9,12) 119.7667 -DE/DX = -0.0001 ! ! A53 A(11,9,12) 120.034 -DE/DX = -0.0002 ! ! A54 A(1,12,6) 51.376 -DE/DX = 0.0005 ! ! A55 A(1,12,13) 108.7515 -DE/DX = 0.0001 ! ! A56 A(1,12,14) 97.4925 -DE/DX = 0.0 ! ! A57 A(6,12,9) 97.4859 -DE/DX = 0.0 ! ! A58 A(6,12,13) 108.7526 -DE/DX = 0.0001 ! ! A59 A(9,12,13) 118.0996 -DE/DX = 0.0 ! ! A60 A(9,12,14) 121.9752 -DE/DX = -0.0001 ! ! A61 A(13,12,14) 118.1017 -DE/DX = 0.0 ! ! A62 A(4,14,7) 46.4974 -DE/DX = 0.0004 ! ! A63 A(4,14,8) 47.0116 -DE/DX = 0.0004 ! ! A64 A(4,14,12) 82.5099 -DE/DX = 0.0 ! ! A65 A(4,14,15) 128.3894 -DE/DX = 0.0006 ! ! A66 A(4,14,16) 82.0566 -DE/DX = 0.0002 ! ! A67 A(7,14,8) 41.467 -DE/DX = 0.0004 ! ! A68 A(7,14,12) 123.7086 -DE/DX = 0.0004 ! ! A69 A(7,14,15) 86.5745 -DE/DX = 0.0002 ! ! A70 A(7,14,16) 80.7066 -DE/DX = 0.0002 ! ! A71 A(8,14,12) 88.9226 -DE/DX = 0.0 ! ! A72 A(8,14,15) 85.0203 -DE/DX = 0.0002 ! ! A73 A(8,14,16) 118.8975 -DE/DX = 0.0006 ! ! A74 A(12,14,15) 120.0382 -DE/DX = -0.0002 ! ! A75 A(12,14,16) 119.7714 -DE/DX = -0.0001 ! ! A76 A(15,14,16) 115.0028 -DE/DX = -0.0001 ! ! D1 D(2,1,4,5) 167.6611 -DE/DX = -0.0004 ! ! D2 D(2,1,4,6) -28.0143 -DE/DX = -0.0007 ! ! D3 D(2,1,4,14) -76.3796 -DE/DX = -0.0003 ! ! D4 D(3,1,4,5) 14.4045 -DE/DX = 0.0005 ! ! D5 D(3,1,4,6) 178.7291 -DE/DX = 0.0002 ! ! D6 D(3,1,4,14) 130.3638 -DE/DX = 0.0006 ! ! D7 D(10,1,4,5) -69.2233 -DE/DX = 0.0003 ! ! D8 D(10,1,4,6) 95.1014 -DE/DX = 0.0 ! ! D9 D(10,1,4,14) 46.736 -DE/DX = 0.0004 ! ! D10 D(11,1,4,5) -93.2317 -DE/DX = 0.0001 ! ! D11 D(11,1,4,6) 71.093 -DE/DX = -0.0002 ! ! D12 D(11,1,4,14) 22.7276 -DE/DX = 0.0002 ! ! D13 D(12,1,4,5) -115.9605 -DE/DX = -0.0001 ! ! D14 D(12,1,4,6) 48.3641 -DE/DX = -0.0004 ! ! D15 D(12,1,4,14) -0.0012 -DE/DX = 0.0 ! ! D16 D(2,1,12,6) 97.877 -DE/DX = -0.0001 ! ! D17 D(2,1,12,13) -1.5226 -DE/DX = -0.0002 ! ! D18 D(2,1,12,14) 121.596 -DE/DX = -0.0001 ! ! D19 D(3,1,12,6) -146.3981 -DE/DX = 0.0001 ! ! D20 D(3,1,12,13) 114.2024 -DE/DX = 0.0 ! ! D21 D(3,1,12,14) -122.6791 -DE/DX = 0.0001 ! ! D22 D(4,1,12,6) -23.7165 -DE/DX = 0.0001 ! ! D23 D(4,1,12,13) -123.1161 -DE/DX = -0.0001 ! ! D24 D(4,1,12,14) 0.0025 -DE/DX = 0.0 ! ! D25 D(10,1,12,6) -119.265 -DE/DX = 0.0001 ! ! D26 D(10,1,12,13) 141.3354 -DE/DX = 0.0 ! ! D27 D(10,1,12,14) -95.546 -DE/DX = 0.0001 ! ! D28 D(11,1,12,6) -177.4168 -DE/DX = 0.0 ! ! D29 D(11,1,12,13) 83.1836 -DE/DX = -0.0001 ! ! D30 D(11,1,12,14) -153.6978 -DE/DX = -0.0001 ! ! D31 D(1,4,6,7) -178.7156 -DE/DX = -0.0002 ! ! D32 D(1,4,6,8) 27.9996 -DE/DX = 0.0007 ! ! D33 D(1,4,6,12) -48.3624 -DE/DX = 0.0004 ! ! D34 D(1,4,6,15) -71.0902 -DE/DX = 0.0002 ! ! D35 D(1,4,6,16) -95.0979 -DE/DX = 0.0 ! ! D36 D(5,4,6,7) -14.3912 -DE/DX = -0.0005 ! ! D37 D(5,4,6,8) -167.6761 -DE/DX = 0.0004 ! ! D38 D(5,4,6,12) 115.962 -DE/DX = 0.0001 ! ! D39 D(5,4,6,15) 93.2342 -DE/DX = -0.0001 ! ! D40 D(5,4,6,16) 69.2265 -DE/DX = -0.0003 ! ! D41 D(9,4,6,7) -130.3545 -DE/DX = -0.0006 ! ! D42 D(9,4,6,8) 76.3607 -DE/DX = 0.0003 ! ! D43 D(9,4,6,12) -0.0013 -DE/DX = 0.0 ! ! D44 D(9,4,6,15) -22.729 -DE/DX = -0.0002 ! ! D45 D(9,4,6,16) -46.7368 -DE/DX = -0.0004 ! ! D46 D(5,4,9,2) 141.3354 -DE/DX = 0.0 ! ! D47 D(5,4,9,3) 83.1836 -DE/DX = -0.0001 ! ! D48 D(5,4,9,10) -1.5225 -DE/DX = -0.0002 ! ! D49 D(5,4,9,11) 114.2024 -DE/DX = 0.0 ! ! D50 D(5,4,9,12) -123.1161 -DE/DX = -0.0001 ! ! D51 D(6,4,9,2) -95.546 -DE/DX = 0.0001 ! ! D52 D(6,4,9,3) -153.6978 -DE/DX = -0.0001 ! ! D53 D(6,4,9,10) 121.596 -DE/DX = -0.0001 ! ! D54 D(6,4,9,11) -122.6791 -DE/DX = 0.0001 ! ! D55 D(6,4,9,12) 0.0025 -DE/DX = 0.0 ! ! D56 D(14,4,9,2) -119.265 -DE/DX = 0.0001 ! ! D57 D(14,4,9,3) -177.4168 -DE/DX = 0.0 ! ! D58 D(14,4,9,10) 97.877 -DE/DX = -0.0001 ! ! D59 D(14,4,9,11) -146.3981 -DE/DX = 0.0001 ! ! D60 D(14,4,9,12) -23.7165 -DE/DX = 0.0001 ! ! D61 D(1,4,14,7) 153.701 -DE/DX = 0.0001 ! ! D62 D(1,4,14,8) 95.5475 -DE/DX = -0.0001 ! ! D63 D(1,4,14,12) 0.0025 -DE/DX = 0.0 ! ! D64 D(1,4,14,15) 122.6846 -DE/DX = -0.0001 ! ! D65 D(1,4,14,16) -121.5992 -DE/DX = 0.0001 ! ! D66 D(5,4,14,7) -83.1856 -DE/DX = 0.0001 ! ! D67 D(5,4,14,8) -141.339 -DE/DX = 0.0 ! ! D68 D(5,4,14,12) 123.116 -DE/DX = 0.0001 ! ! D69 D(5,4,14,15) -114.202 -DE/DX = 0.0 ! ! D70 D(5,4,14,16) 1.5143 -DE/DX = 0.0002 ! ! D71 D(9,4,14,7) 177.417 -DE/DX = 0.0 ! ! D72 D(9,4,14,8) 119.2636 -DE/DX = -0.0001 ! ! D73 D(9,4,14,12) 23.7185 -DE/DX = -0.0001 ! ! D74 D(9,4,14,15) 146.4006 -DE/DX = -0.0001 ! ! D75 D(9,4,14,16) -97.8831 -DE/DX = 0.0001 ! ! D76 D(4,6,12,1) 23.7185 -DE/DX = -0.0001 ! ! D77 D(4,6,12,9) 0.0025 -DE/DX = 0.0 ! ! D78 D(4,6,12,13) 123.116 -DE/DX = 0.0001 ! ! D79 D(7,6,12,1) 146.4006 -DE/DX = -0.0001 ! ! D80 D(7,6,12,9) 122.6846 -DE/DX = -0.0001 ! ! D81 D(7,6,12,13) -114.202 -DE/DX = 0.0 ! ! D82 D(8,6,12,1) -97.8831 -DE/DX = 0.0001 ! ! D83 D(8,6,12,9) -121.5991 -DE/DX = 0.0001 ! ! D84 D(8,6,12,13) 1.5143 -DE/DX = 0.0002 ! ! D85 D(15,6,12,1) 177.417 -DE/DX = 0.0 ! ! D86 D(15,6,12,9) 153.701 -DE/DX = 0.0001 ! ! D87 D(15,6,12,13) -83.1856 -DE/DX = 0.0001 ! ! D88 D(16,6,12,1) 119.2636 -DE/DX = -0.0001 ! ! D89 D(16,6,12,9) 95.5476 -DE/DX = -0.0001 ! ! D90 D(16,6,12,13) -141.339 -DE/DX = 0.0 ! ! D91 D(2,9,12,6) 46.736 -DE/DX = 0.0004 ! ! D92 D(2,9,12,13) -69.2233 -DE/DX = 0.0003 ! ! D93 D(2,9,12,14) 95.1013 -DE/DX = 0.0 ! ! D94 D(3,9,12,6) 22.7276 -DE/DX = 0.0002 ! ! D95 D(3,9,12,13) -93.2317 -DE/DX = 0.0001 ! ! D96 D(3,9,12,14) 71.093 -DE/DX = -0.0002 ! ! D97 D(4,9,12,6) -0.0013 -DE/DX = 0.0 ! ! D98 D(4,9,12,13) -115.9605 -DE/DX = -0.0001 ! ! D99 D(4,9,12,14) 48.3641 -DE/DX = -0.0004 ! ! D100 D(10,9,12,6) -76.3796 -DE/DX = -0.0003 ! ! D101 D(10,9,12,13) 167.6611 -DE/DX = -0.0004 ! ! D102 D(10,9,12,14) -28.0143 -DE/DX = -0.0007 ! ! D103 D(11,9,12,6) 130.3638 -DE/DX = 0.0006 ! ! D104 D(11,9,12,13) 14.4045 -DE/DX = 0.0005 ! ! D105 D(11,9,12,14) 178.7291 -DE/DX = 0.0002 ! ! D106 D(1,12,14,4) -0.0012 -DE/DX = 0.0 ! ! D107 D(1,12,14,7) -22.729 -DE/DX = -0.0002 ! ! D108 D(1,12,14,8) -46.7367 -DE/DX = -0.0004 ! ! D109 D(1,12,14,15) -130.3545 -DE/DX = -0.0006 ! ! D110 D(1,12,14,16) 76.3607 -DE/DX = 0.0003 ! ! D111 D(9,12,14,4) -48.3624 -DE/DX = 0.0004 ! ! D112 D(9,12,14,7) -71.0902 -DE/DX = 0.0002 ! ! D113 D(9,12,14,8) -95.0979 -DE/DX = 0.0 ! ! D114 D(9,12,14,15) -178.7156 -DE/DX = -0.0002 ! ! D115 D(9,12,14,16) 27.9996 -DE/DX = 0.0007 ! ! D116 D(13,12,14,4) 115.962 -DE/DX = 0.0001 ! ! D117 D(13,12,14,7) 93.2342 -DE/DX = -0.0001 ! ! D118 D(13,12,14,8) 69.2265 -DE/DX = -0.0003 ! ! D119 D(13,12,14,15) -14.3912 -DE/DX = -0.0005 ! ! D120 D(13,12,14,16) -167.6761 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063948 -1.207049 0.283225 2 1 0 0.859736 -1.274299 1.334369 3 1 0 1.365497 -2.127939 -0.180511 4 6 0 1.448263 0.001293 -0.264799 5 1 0 1.839471 0.001627 -1.267150 6 6 0 1.061989 1.208873 0.283258 7 1 0 1.361802 2.130323 -0.180488 8 1 0 0.857420 1.275753 1.334351 9 6 0 -1.061856 -1.208885 -0.283247 10 1 0 -0.857527 -1.275760 -1.334393 11 1 0 -1.361808 -2.130306 0.180470 12 6 0 -1.448264 -0.001222 0.264801 13 1 0 -1.839473 -0.001586 1.267152 14 6 0 -1.064084 1.207037 -0.283232 15 1 0 -1.365492 2.127957 0.180533 16 1 0 -0.859631 1.274292 -1.334323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072907 0.000000 3 H 1.074254 1.810900 0.000000 4 C 1.381346 2.128576 2.132506 0.000000 5 H 2.113290 3.058720 2.437311 1.075989 0.000000 6 C 2.415923 2.704050 3.382531 1.381240 2.113218 7 H 3.382573 3.760095 4.258264 2.132453 2.437284 8 H 2.704038 2.550053 3.760062 2.128526 3.058697 9 C 2.199985 2.512663 2.597548 2.786677 3.294101 10 H 2.512663 3.173528 2.645654 2.844567 2.984969 11 H 2.597548 2.645654 2.751092 3.555064 4.109615 12 C 2.786677 2.844568 3.555064 2.944546 3.627132 13 H 3.294101 2.984969 4.109615 3.627132 4.467363 14 C 3.267599 3.531960 4.127406 2.786763 3.294198 15 H 4.127346 4.225910 5.069645 3.555030 4.109606 16 H 3.531808 4.071051 4.225832 2.844430 2.984852 6 7 8 9 10 6 C 0.000000 7 H 1.074252 0.000000 8 H 1.072901 1.810919 0.000000 9 C 3.267598 4.127346 3.531808 0.000000 10 H 3.531960 4.225910 4.071050 1.072907 0.000000 11 H 4.127406 5.069645 4.225831 1.074254 1.810900 12 C 2.786763 3.555030 2.844430 1.381346 2.128576 13 H 3.294198 4.109606 2.984852 2.113290 3.058720 14 C 2.200250 2.597678 2.512662 2.415923 2.704050 15 H 2.597678 2.751086 2.645541 3.382573 3.760095 16 H 2.512662 2.645541 3.173340 2.704038 2.550053 11 12 13 14 15 11 H 0.000000 12 C 2.132506 0.000000 13 H 2.437311 1.075989 0.000000 14 C 3.382531 1.381240 2.113218 0.000000 15 H 4.258264 2.132453 2.437284 1.074252 0.000000 16 H 3.760062 2.128526 3.058697 1.072901 1.810919 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 -1.070346 1.207975 0.253661 2 1 0 -0.895294 1.275037 1.310065 3 1 0 -1.358126 2.129131 -0.218225 4 6 0 -1.440367 -0.000028 -0.304847 5 1 0 -1.803638 -0.000013 -1.317658 6 6 0 -1.070480 -1.207948 0.253666 7 1 0 -1.358119 -2.129133 -0.218244 8 1 0 -0.895187 -1.275015 1.310024 9 6 0 1.070345 1.207975 -0.253661 10 1 0 0.895293 1.275038 -1.310065 11 1 0 1.358125 2.129131 0.218225 12 6 0 1.440367 -0.000028 0.304847 13 1 0 1.803638 -0.000012 1.317658 14 6 0 1.070481 -1.207948 -0.253666 15 1 0 1.358119 -2.129133 0.218244 16 1 0 0.895187 -1.275016 -1.310024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618722 3.6636993 2.3300507 ********************************************************************** 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17052 -11.16986 -11.16961 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08957 -1.03947 -0.94005 -0.87945 Alpha occ. eigenvalues -- -0.75811 -0.74720 -0.65313 -0.63692 -0.60335 Alpha occ. eigenvalues -- -0.57886 -0.52961 -0.51246 -0.50422 -0.49621 Alpha occ. eigenvalues -- -0.47970 -0.30274 -0.30055 Alpha virt. eigenvalues -- 0.15803 0.16896 0.28179 0.28801 0.31315 Alpha virt. eigenvalues -- 0.31969 0.32722 0.32983 0.37699 0.38176 Alpha virt. eigenvalues -- 0.38744 0.38749 0.41748 0.53953 0.53998 Alpha virt. eigenvalues -- 0.58238 0.58633 0.87531 0.88086 0.88577 Alpha virt. eigenvalues -- 0.93207 0.98206 0.99652 1.06221 1.07157 Alpha virt. eigenvalues -- 1.07222 1.08350 1.11641 1.13242 1.18317 Alpha virt. eigenvalues -- 1.24298 1.30018 1.30331 1.31631 1.33881 Alpha virt. eigenvalues -- 1.34741 1.38112 1.40394 1.41091 1.43298 Alpha virt. eigenvalues -- 1.46202 1.51052 1.60783 1.64796 1.65636 Alpha virt. eigenvalues -- 1.75798 1.86352 1.97258 2.23374 2.26204 Alpha virt. eigenvalues -- 2.66230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304107 0.397101 0.389707 0.441211 -0.040897 -0.106016 2 H 0.397101 0.469708 -0.023619 -0.051665 0.002195 0.000589 3 H 0.389707 -0.023619 0.470953 -0.046109 -0.002139 0.003065 4 C 0.441211 -0.051665 -0.046109 5.272764 0.405891 0.441385 5 H -0.040897 0.002195 -0.002139 0.405891 0.464210 -0.040901 6 C -0.106016 0.000589 0.003065 0.441385 -0.040901 5.304113 7 H 0.003065 -0.000016 -0.000058 -0.046114 -0.002139 0.389716 8 H 0.000587 0.001812 -0.000016 -0.051668 0.002195 0.397115 9 C 0.096512 -0.011855 -0.006582 -0.036291 0.000132 -0.016855 10 H -0.011855 0.000524 -0.000245 -0.003742 0.000265 0.000322 11 H -0.006582 -0.000245 -0.000047 0.000512 -0.000007 0.000124 12 C -0.036291 -0.003742 0.000512 -0.038457 0.000026 -0.036274 13 H 0.000132 0.000265 -0.000007 0.000026 0.000003 0.000131 14 C -0.016855 0.000322 0.000124 -0.036274 0.000131 0.096266 15 H 0.000124 -0.000005 0.000000 0.000512 -0.000007 -0.006569 16 H 0.000322 0.000002 -0.000005 -0.003744 0.000266 -0.011847 7 8 9 10 11 12 1 C 0.003065 0.000587 0.096512 -0.011855 -0.006582 -0.036291 2 H -0.000016 0.001812 -0.011855 0.000524 -0.000245 -0.003742 3 H -0.000058 -0.000016 -0.006582 -0.000245 -0.000047 0.000512 4 C -0.046114 -0.051668 -0.036291 -0.003742 0.000512 -0.038457 5 H -0.002139 0.002195 0.000132 0.000265 -0.000007 0.000026 6 C 0.389716 0.397115 -0.016855 0.000322 0.000124 -0.036274 7 H 0.470937 -0.023618 0.000124 -0.000005 0.000000 0.000512 8 H -0.023618 0.469686 0.000322 0.000002 -0.000005 -0.003744 9 C 0.000124 0.000322 5.304107 0.397101 0.389707 0.441211 10 H -0.000005 0.000002 0.397101 0.469708 -0.023619 -0.051665 11 H 0.000000 -0.000005 0.389707 -0.023619 0.470953 -0.046109 12 C 0.000512 -0.003744 0.441211 -0.051665 -0.046109 5.272764 13 H -0.000007 0.000266 -0.040897 0.002195 -0.002139 0.405891 14 C -0.006569 -0.011847 -0.106016 0.000589 0.003065 0.441385 15 H -0.000047 -0.000246 0.003065 -0.000016 -0.000058 -0.046114 16 H -0.000246 0.000523 0.000587 0.001812 -0.000016 -0.051668 13 14 15 16 1 C 0.000132 -0.016855 0.000124 0.000322 2 H 0.000265 0.000322 -0.000005 0.000002 3 H -0.000007 0.000124 0.000000 -0.000005 4 C 0.000026 -0.036274 0.000512 -0.003744 5 H 0.000003 0.000131 -0.000007 0.000266 6 C 0.000131 0.096266 -0.006569 -0.011847 7 H -0.000007 -0.006569 -0.000047 -0.000246 8 H 0.000266 -0.011847 -0.000246 0.000523 9 C -0.040897 -0.106016 0.003065 0.000587 10 H 0.002195 0.000589 -0.000016 0.001812 11 H -0.002139 0.003065 -0.000058 -0.000016 12 C 0.405891 0.441385 -0.046114 -0.051668 13 H 0.464210 -0.040901 -0.002139 0.002195 14 C -0.040901 5.304113 0.389716 0.397115 15 H -0.002139 0.389716 0.470937 -0.023618 16 H 0.002195 0.397115 -0.023618 0.469686 Mulliken atomic charges: 1 1 C -0.414373 2 H 0.218629 3 H 0.214467 4 C -0.248237 5 H 0.210776 6 C -0.414363 7 H 0.214467 8 H 0.218635 9 C -0.414373 10 H 0.218629 11 H 0.214467 12 C -0.248237 13 H 0.210776 14 C -0.414363 15 H 0.214467 16 H 0.218635 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018723 4 C -0.037461 6 C 0.018739 9 C 0.018723 12 C -0.037461 14 C 0.018739 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6578 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9760 YY= -35.6215 ZZ= -36.6086 XY= 0.0000 XZ= 1.9062 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2406 YY= 3.1139 ZZ= 2.1267 XY= 0.0000 XZ= 1.9062 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0024 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0024 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0002 YYZ= 0.0000 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9234 YYYY= -307.7506 ZZZZ= -87.0880 XXXY= 0.0000 XXXZ= 13.5719 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.5964 ZZZY= 0.0000 XXYY= -116.4143 XXZZ= -78.7530 YYZZ= -68.7587 XXYZ= 0.0000 YYXZ= 4.1311 ZZXY= 0.0000 N-N= 2.277208273837D+02 E-N=-9.937145841584D+02 KE= 2.311160478905D+02 1|1|UNPC-CHWS-271|FOpt|RHF|3-21G|C6H10|KM1710|29-Nov-2012|0||# opt=(ca lcfc,modredundant) freq hf/3-21g geom=connectivity||Title Card Require d||0,1|C,1.0639476729,-1.207048612,0.2832247253|H,0.8597356674,-1.2742 987884,1.334368604|H,1.3654966371,-2.1279390664,-0.1805113068|C,1.4482 631037,0.0012928515,-0.2647990203|H,1.8394714884,0.0016266237,-1.26715 03853|C,1.0619892364,1.2088734068,0.2832576454|H,1.3618015366,2.130323 4026,-0.1804879202|H,0.8574203015,1.2757528247,1.3343505355|C,-1.06185 57009,-1.2088847257,-0.2832473398|H,-0.8575272679,-1.2757598398,-1.334 3925541|H,-1.3618084459,-2.1303056967,0.1804701715|C,-1.448264456,-0.0 012221133,0.2648006576|H,-1.8394728304,-0.0015864829,1.2671520245|C,-1 .0640836894,1.2070371331,-0.2832315475|H,-1.3654923202,2.1279567448,0. 1805327664|H,-0.8596309333,1.274292338,-1.3343230563||Version=EM64W-G0 9RevC.01|State=1-A|HF=-231.6151803|RMSD=2.554e-009|RMSF=3.261e-003|Dip ole=0.,0.0000162,0.|Quadrupole=-3.8135201,2.3151033,1.4984168,-0.00529 43,-1.5668084,-0.0013494|PG=C01 [X(C6H10)]||@ AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 14:36:27 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\km1710\Desktop\M3\Allyl\KM_CH_OP2.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0639476729,-1.207048612,0.2832247253 H,0,0.8597356674,-1.2742987884,1.334368604 H,0,1.3654966371,-2.1279390664,-0.1805113068 C,0,1.4482631037,0.0012928515,-0.2647990203 H,0,1.8394714884,0.0016266237,-1.2671503853 C,0,1.0619892364,1.2088734068,0.2832576454 H,0,1.3618015366,2.1303234026,-0.1804879202 H,0,0.8574203015,1.2757528247,1.3343505355 C,0,-1.0618557009,-1.2088847257,-0.2832473398 H,0,-0.8575272679,-1.2757598398,-1.3343925541 H,0,-1.3618084459,-2.1303056967,0.1804701715 C,0,-1.448264456,-0.0012221133,0.2648006576 H,0,-1.8394728304,-0.0015864829,1.2671520245 C,0,-1.0640836894,1.2070371331,-0.2832315475 H,0,-1.3654923202,2.1279567448,0.1805327664 H,0,-0.8596309333,1.274292338,-1.3343230563 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3813 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2 frozen, calculate D2E/DX2 analyt! ! R5 R(1,10) 2.5127 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.5975 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.7867 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.5127 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.5975 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.076 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.3812 calculate D2E/DX2 analytically ! ! R12 R(4,9) 2.7867 calculate D2E/DX2 analytically ! ! R13 R(4,14) 2.7868 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.0729 calculate D2E/DX2 analytically ! ! R16 R(6,12) 2.7868 calculate D2E/DX2 analytically ! ! R17 R(6,14) 2.2002 frozen, calculate D2E/DX2 analyt! ! R18 R(6,15) 2.5977 calculate D2E/DX2 analytically ! ! R19 R(6,16) 2.5127 calculate D2E/DX2 analytically ! ! R20 R(7,14) 2.5977 calculate D2E/DX2 analytically ! ! R21 R(8,14) 2.5127 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.0729 calculate D2E/DX2 analytically ! ! R23 R(9,11) 1.0743 calculate D2E/DX2 analytically ! ! R24 R(9,12) 1.3813 calculate D2E/DX2 analytically ! ! R25 R(12,13) 1.076 calculate D2E/DX2 analytically ! ! R26 R(12,14) 1.3812 calculate D2E/DX2 analytically ! ! R27 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R28 R(14,16) 1.0729 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.0002 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.7667 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 118.9117 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 80.7194 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 82.0685 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 120.034 calculate D2E/DX2 analytically ! ! A7 A(3,1,10) 85.0266 calculate D2E/DX2 analytically ! ! A8 A(3,1,11) 86.5816 calculate D2E/DX2 analytically ! ! A9 A(3,1,12) 128.3995 calculate D2E/DX2 analytically ! ! A10 A(4,1,10) 88.9267 calculate D2E/DX2 analytically ! ! A11 A(4,1,11) 123.7136 calculate D2E/DX2 analytically ! ! A12 A(4,1,12) 82.5117 calculate D2E/DX2 analytically ! ! A13 A(10,1,11) 41.4678 calculate D2E/DX2 analytically ! ! A14 A(10,1,12) 47.0138 calculate D2E/DX2 analytically ! ! A15 A(11,1,12) 46.5006 calculate D2E/DX2 analytically ! ! A16 A(1,4,5) 118.0996 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 121.9752 calculate D2E/DX2 analytically ! ! A18 A(1,4,14) 97.4859 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 118.1017 calculate D2E/DX2 analytically ! ! A20 A(5,4,9) 108.7516 calculate D2E/DX2 analytically ! ! A21 A(5,4,14) 108.7526 calculate D2E/DX2 analytically ! ! A22 A(6,4,9) 97.4925 calculate D2E/DX2 analytically ! ! A23 A(9,4,14) 51.3761 calculate D2E/DX2 analytically ! ! A24 A(4,6,7) 120.0382 calculate D2E/DX2 analytically ! ! A25 A(4,6,8) 119.7714 calculate D2E/DX2 analytically ! ! A26 A(4,6,12) 82.5099 calculate D2E/DX2 analytically ! ! A27 A(4,6,15) 123.7086 calculate D2E/DX2 analytically ! ! A28 A(4,6,16) 88.9226 calculate D2E/DX2 analytically ! ! A29 A(7,6,8) 115.0028 calculate D2E/DX2 analytically ! ! A30 A(7,6,12) 128.3894 calculate D2E/DX2 analytically ! ! A31 A(7,6,15) 86.5745 calculate D2E/DX2 analytically ! ! A32 A(7,6,16) 85.0203 calculate D2E/DX2 analytically ! ! A33 A(8,6,12) 82.0566 calculate D2E/DX2 analytically ! ! A34 A(8,6,15) 80.7066 calculate D2E/DX2 analytically ! ! A35 A(8,6,16) 118.8975 calculate D2E/DX2 analytically ! ! A36 A(12,6,15) 46.4974 calculate D2E/DX2 analytically ! ! A37 A(12,6,16) 47.0116 calculate D2E/DX2 analytically ! ! A38 A(15,6,16) 41.467 calculate D2E/DX2 analytically ! ! A39 A(2,9,3) 41.4678 calculate D2E/DX2 analytically ! ! A40 A(2,9,4) 47.0138 calculate D2E/DX2 analytically ! ! A41 A(2,9,10) 118.9117 calculate D2E/DX2 analytically ! ! A42 A(2,9,11) 85.0266 calculate D2E/DX2 analytically ! ! A43 A(2,9,12) 88.9267 calculate D2E/DX2 analytically ! ! A44 A(3,9,4) 46.5006 calculate D2E/DX2 analytically ! ! A45 A(3,9,10) 80.7194 calculate D2E/DX2 analytically ! ! A46 A(3,9,11) 86.5816 calculate D2E/DX2 analytically ! ! A47 A(3,9,12) 123.7136 calculate D2E/DX2 analytically ! ! A48 A(4,9,10) 82.0685 calculate D2E/DX2 analytically ! ! A49 A(4,9,11) 128.3995 calculate D2E/DX2 analytically ! ! A50 A(4,9,12) 82.5117 calculate D2E/DX2 analytically ! ! A51 A(10,9,11) 115.0002 calculate D2E/DX2 analytically ! ! A52 A(10,9,12) 119.7667 calculate D2E/DX2 analytically ! ! A53 A(11,9,12) 120.034 calculate D2E/DX2 analytically ! ! A54 A(1,12,6) 51.376 calculate D2E/DX2 analytically ! ! A55 A(1,12,13) 108.7515 calculate D2E/DX2 analytically ! ! A56 A(1,12,14) 97.4925 calculate D2E/DX2 analytically ! ! A57 A(6,12,9) 97.4859 calculate D2E/DX2 analytically ! ! A58 A(6,12,13) 108.7526 calculate D2E/DX2 analytically ! ! A59 A(9,12,13) 118.0996 calculate D2E/DX2 analytically ! ! A60 A(9,12,14) 121.9752 calculate D2E/DX2 analytically ! ! A61 A(13,12,14) 118.1017 calculate D2E/DX2 analytically ! ! A62 A(4,14,7) 46.4974 calculate D2E/DX2 analytically ! ! A63 A(4,14,8) 47.0116 calculate D2E/DX2 analytically ! ! A64 A(4,14,12) 82.5099 calculate D2E/DX2 analytically ! ! A65 A(4,14,15) 128.3894 calculate D2E/DX2 analytically ! ! A66 A(4,14,16) 82.0566 calculate D2E/DX2 analytically ! ! A67 A(7,14,8) 41.467 calculate D2E/DX2 analytically ! ! A68 A(7,14,12) 123.7086 calculate D2E/DX2 analytically ! ! A69 A(7,14,15) 86.5745 calculate D2E/DX2 analytically ! ! A70 A(7,14,16) 80.7066 calculate D2E/DX2 analytically ! ! A71 A(8,14,12) 88.9226 calculate D2E/DX2 analytically ! ! A72 A(8,14,15) 85.0203 calculate D2E/DX2 analytically ! ! A73 A(8,14,16) 118.8975 calculate D2E/DX2 analytically ! ! A74 A(12,14,15) 120.0382 calculate D2E/DX2 analytically ! ! A75 A(12,14,16) 119.7714 calculate D2E/DX2 analytically ! ! A76 A(15,14,16) 115.0028 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 167.6611 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -28.0143 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) -76.3796 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 14.4045 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 178.7291 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,14) 130.3638 calculate D2E/DX2 analytically ! ! D7 D(10,1,4,5) -69.2233 calculate D2E/DX2 analytically ! ! D8 D(10,1,4,6) 95.1014 calculate D2E/DX2 analytically ! ! D9 D(10,1,4,14) 46.736 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,5) -93.2317 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,6) 71.093 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,14) 22.7276 calculate D2E/DX2 analytically ! ! D13 D(12,1,4,5) -115.9605 calculate D2E/DX2 analytically ! ! D14 D(12,1,4,6) 48.3641 calculate D2E/DX2 analytically ! ! D15 D(12,1,4,14) -0.0012 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,6) 97.877 calculate D2E/DX2 analytically ! ! D17 D(2,1,12,13) -1.5226 calculate D2E/DX2 analytically ! ! D18 D(2,1,12,14) 121.596 calculate D2E/DX2 analytically ! ! D19 D(3,1,12,6) -146.3981 calculate D2E/DX2 analytically ! ! D20 D(3,1,12,13) 114.2024 calculate D2E/DX2 analytically ! ! D21 D(3,1,12,14) -122.6791 calculate D2E/DX2 analytically ! ! D22 D(4,1,12,6) -23.7165 calculate D2E/DX2 analytically ! ! D23 D(4,1,12,13) -123.1161 calculate D2E/DX2 analytically ! ! D24 D(4,1,12,14) 0.0025 calculate D2E/DX2 analytically ! ! D25 D(10,1,12,6) -119.265 calculate D2E/DX2 analytically ! ! D26 D(10,1,12,13) 141.3354 calculate D2E/DX2 analytically ! ! D27 D(10,1,12,14) -95.546 calculate D2E/DX2 analytically ! ! D28 D(11,1,12,6) -177.4168 calculate D2E/DX2 analytically ! ! D29 D(11,1,12,13) 83.1836 calculate D2E/DX2 analytically ! ! D30 D(11,1,12,14) -153.6978 calculate D2E/DX2 analytically ! ! D31 D(1,4,6,7) -178.7156 calculate D2E/DX2 analytically ! ! D32 D(1,4,6,8) 27.9996 calculate D2E/DX2 analytically ! ! D33 D(1,4,6,12) -48.3624 calculate D2E/DX2 analytically ! ! D34 D(1,4,6,15) -71.0902 calculate D2E/DX2 analytically ! ! D35 D(1,4,6,16) -95.0979 calculate D2E/DX2 analytically ! ! D36 D(5,4,6,7) -14.3912 calculate D2E/DX2 analytically ! ! D37 D(5,4,6,8) -167.6761 calculate D2E/DX2 analytically ! ! D38 D(5,4,6,12) 115.962 calculate D2E/DX2 analytically ! ! D39 D(5,4,6,15) 93.2342 calculate D2E/DX2 analytically ! ! D40 D(5,4,6,16) 69.2265 calculate D2E/DX2 analytically ! ! D41 D(9,4,6,7) -130.3545 calculate D2E/DX2 analytically ! ! D42 D(9,4,6,8) 76.3607 calculate D2E/DX2 analytically ! ! D43 D(9,4,6,12) -0.0013 calculate D2E/DX2 analytically ! ! D44 D(9,4,6,15) -22.729 calculate D2E/DX2 analytically ! ! D45 D(9,4,6,16) -46.7368 calculate D2E/DX2 analytically ! ! D46 D(5,4,9,2) 141.3354 calculate D2E/DX2 analytically ! ! D47 D(5,4,9,3) 83.1836 calculate D2E/DX2 analytically ! ! D48 D(5,4,9,10) -1.5225 calculate D2E/DX2 analytically ! ! D49 D(5,4,9,11) 114.2024 calculate D2E/DX2 analytically ! ! D50 D(5,4,9,12) -123.1161 calculate D2E/DX2 analytically ! ! D51 D(6,4,9,2) -95.546 calculate D2E/DX2 analytically ! ! D52 D(6,4,9,3) -153.6978 calculate D2E/DX2 analytically ! ! D53 D(6,4,9,10) 121.596 calculate D2E/DX2 analytically ! ! D54 D(6,4,9,11) -122.6791 calculate D2E/DX2 analytically ! ! D55 D(6,4,9,12) 0.0025 calculate D2E/DX2 analytically ! ! D56 D(14,4,9,2) -119.265 calculate D2E/DX2 analytically ! ! D57 D(14,4,9,3) -177.4168 calculate D2E/DX2 analytically ! ! D58 D(14,4,9,10) 97.877 calculate D2E/DX2 analytically ! ! D59 D(14,4,9,11) -146.3981 calculate D2E/DX2 analytically ! ! D60 D(14,4,9,12) -23.7165 calculate D2E/DX2 analytically ! ! D61 D(1,4,14,7) 153.701 calculate D2E/DX2 analytically ! ! D62 D(1,4,14,8) 95.5475 calculate D2E/DX2 analytically ! ! D63 D(1,4,14,12) 0.0025 calculate D2E/DX2 analytically ! ! D64 D(1,4,14,15) 122.6846 calculate D2E/DX2 analytically ! ! D65 D(1,4,14,16) -121.5992 calculate D2E/DX2 analytically ! ! D66 D(5,4,14,7) -83.1856 calculate D2E/DX2 analytically ! ! D67 D(5,4,14,8) -141.339 calculate D2E/DX2 analytically ! ! D68 D(5,4,14,12) 123.116 calculate D2E/DX2 analytically ! ! D69 D(5,4,14,15) -114.202 calculate D2E/DX2 analytically ! ! D70 D(5,4,14,16) 1.5143 calculate D2E/DX2 analytically ! ! D71 D(9,4,14,7) 177.417 calculate D2E/DX2 analytically ! ! D72 D(9,4,14,8) 119.2636 calculate D2E/DX2 analytically ! ! D73 D(9,4,14,12) 23.7185 calculate D2E/DX2 analytically ! ! D74 D(9,4,14,15) 146.4006 calculate D2E/DX2 analytically ! ! D75 D(9,4,14,16) -97.8831 calculate D2E/DX2 analytically ! ! D76 D(4,6,12,1) 23.7185 calculate D2E/DX2 analytically ! ! D77 D(4,6,12,9) 0.0025 calculate D2E/DX2 analytically ! ! D78 D(4,6,12,13) 123.116 calculate D2E/DX2 analytically ! ! D79 D(7,6,12,1) 146.4006 calculate D2E/DX2 analytically ! ! D80 D(7,6,12,9) 122.6846 calculate D2E/DX2 analytically ! ! D81 D(7,6,12,13) -114.202 calculate D2E/DX2 analytically ! ! D82 D(8,6,12,1) -97.8831 calculate D2E/DX2 analytically ! ! D83 D(8,6,12,9) -121.5991 calculate D2E/DX2 analytically ! ! D84 D(8,6,12,13) 1.5143 calculate D2E/DX2 analytically ! ! D85 D(15,6,12,1) 177.417 calculate D2E/DX2 analytically ! ! D86 D(15,6,12,9) 153.701 calculate D2E/DX2 analytically ! ! D87 D(15,6,12,13) -83.1856 calculate D2E/DX2 analytically ! ! D88 D(16,6,12,1) 119.2636 calculate D2E/DX2 analytically ! ! D89 D(16,6,12,9) 95.5476 calculate D2E/DX2 analytically ! ! D90 D(16,6,12,13) -141.339 calculate D2E/DX2 analytically ! ! D91 D(2,9,12,6) 46.736 calculate D2E/DX2 analytically ! ! D92 D(2,9,12,13) -69.2233 calculate D2E/DX2 analytically ! ! D93 D(2,9,12,14) 95.1013 calculate D2E/DX2 analytically ! ! D94 D(3,9,12,6) 22.7276 calculate D2E/DX2 analytically ! ! D95 D(3,9,12,13) -93.2317 calculate D2E/DX2 analytically ! ! D96 D(3,9,12,14) 71.093 calculate D2E/DX2 analytically ! ! D97 D(4,9,12,6) -0.0013 calculate D2E/DX2 analytically ! ! D98 D(4,9,12,13) -115.9605 calculate D2E/DX2 analytically ! ! D99 D(4,9,12,14) 48.3641 calculate D2E/DX2 analytically ! ! D100 D(10,9,12,6) -76.3796 calculate D2E/DX2 analytically ! ! D101 D(10,9,12,13) 167.6611 calculate D2E/DX2 analytically ! ! D102 D(10,9,12,14) -28.0143 calculate D2E/DX2 analytically ! ! D103 D(11,9,12,6) 130.3638 calculate D2E/DX2 analytically ! ! D104 D(11,9,12,13) 14.4045 calculate D2E/DX2 analytically ! ! D105 D(11,9,12,14) 178.7291 calculate D2E/DX2 analytically ! ! D106 D(1,12,14,4) -0.0012 calculate D2E/DX2 analytically ! ! D107 D(1,12,14,7) -22.729 calculate D2E/DX2 analytically ! ! D108 D(1,12,14,8) -46.7367 calculate D2E/DX2 analytically ! ! D109 D(1,12,14,15) -130.3545 calculate D2E/DX2 analytically ! ! D110 D(1,12,14,16) 76.3607 calculate D2E/DX2 analytically ! ! D111 D(9,12,14,4) -48.3624 calculate D2E/DX2 analytically ! ! D112 D(9,12,14,7) -71.0902 calculate D2E/DX2 analytically ! ! D113 D(9,12,14,8) -95.0979 calculate D2E/DX2 analytically ! ! D114 D(9,12,14,15) -178.7156 calculate D2E/DX2 analytically ! ! D115 D(9,12,14,16) 27.9996 calculate D2E/DX2 analytically ! ! D116 D(13,12,14,4) 115.962 calculate D2E/DX2 analytically ! ! D117 D(13,12,14,7) 93.2342 calculate D2E/DX2 analytically ! ! D118 D(13,12,14,8) 69.2265 calculate D2E/DX2 analytically ! ! D119 D(13,12,14,15) -14.3912 calculate D2E/DX2 analytically ! ! D120 D(13,12,14,16) -167.6761 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063948 -1.207049 0.283225 2 1 0 0.859736 -1.274299 1.334369 3 1 0 1.365497 -2.127939 -0.180511 4 6 0 1.448263 0.001293 -0.264799 5 1 0 1.839471 0.001627 -1.267150 6 6 0 1.061989 1.208873 0.283258 7 1 0 1.361802 2.130323 -0.180488 8 1 0 0.857420 1.275753 1.334351 9 6 0 -1.061856 -1.208885 -0.283247 10 1 0 -0.857527 -1.275760 -1.334393 11 1 0 -1.361808 -2.130306 0.180470 12 6 0 -1.448264 -0.001222 0.264801 13 1 0 -1.839473 -0.001586 1.267152 14 6 0 -1.064084 1.207037 -0.283232 15 1 0 -1.365492 2.127957 0.180533 16 1 0 -0.859631 1.274292 -1.334323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072907 0.000000 3 H 1.074254 1.810900 0.000000 4 C 1.381346 2.128576 2.132506 0.000000 5 H 2.113290 3.058720 2.437311 1.075989 0.000000 6 C 2.415923 2.704050 3.382531 1.381240 2.113218 7 H 3.382573 3.760095 4.258264 2.132453 2.437284 8 H 2.704038 2.550053 3.760062 2.128526 3.058697 9 C 2.199985 2.512663 2.597548 2.786677 3.294101 10 H 2.512663 3.173528 2.645654 2.844567 2.984969 11 H 2.597548 2.645654 2.751092 3.555064 4.109615 12 C 2.786677 2.844568 3.555064 2.944546 3.627132 13 H 3.294101 2.984969 4.109615 3.627132 4.467363 14 C 3.267599 3.531960 4.127406 2.786763 3.294198 15 H 4.127346 4.225910 5.069645 3.555030 4.109606 16 H 3.531808 4.071051 4.225832 2.844430 2.984852 6 7 8 9 10 6 C 0.000000 7 H 1.074252 0.000000 8 H 1.072901 1.810919 0.000000 9 C 3.267598 4.127346 3.531808 0.000000 10 H 3.531960 4.225910 4.071050 1.072907 0.000000 11 H 4.127406 5.069645 4.225831 1.074254 1.810900 12 C 2.786763 3.555030 2.844430 1.381346 2.128576 13 H 3.294198 4.109606 2.984852 2.113290 3.058720 14 C 2.200250 2.597678 2.512662 2.415923 2.704050 15 H 2.597678 2.751086 2.645541 3.382573 3.760095 16 H 2.512662 2.645541 3.173340 2.704038 2.550053 11 12 13 14 15 11 H 0.000000 12 C 2.132506 0.000000 13 H 2.437311 1.075989 0.000000 14 C 3.382531 1.381240 2.113218 0.000000 15 H 4.258264 2.132453 2.437284 1.074252 0.000000 16 H 3.760062 2.128526 3.058697 1.072901 1.810919 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 -1.070346 1.207975 0.253661 2 1 0 -0.895294 1.275037 1.310065 3 1 0 -1.358126 2.129131 -0.218225 4 6 0 -1.440367 -0.000028 -0.304847 5 1 0 -1.803638 -0.000013 -1.317658 6 6 0 -1.070480 -1.207948 0.253666 7 1 0 -1.358119 -2.129133 -0.218244 8 1 0 -0.895187 -1.275015 1.310024 9 6 0 1.070345 1.207975 -0.253661 10 1 0 0.895293 1.275038 -1.310065 11 1 0 1.358125 2.129131 0.218225 12 6 0 1.440367 -0.000028 0.304847 13 1 0 1.803638 -0.000012 1.317658 14 6 0 1.070481 -1.207948 -0.253666 15 1 0 1.358119 -2.129133 0.218244 16 1 0 0.895187 -1.275016 -1.310024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618722 3.6636993 2.3300507 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7208273837 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\km1710\Desktop\M3\Allyl\KM_CH_OP2.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615180339 A.U. after 1 cycles Convg = 0.1013D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.94D+01 4.31D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.10D+00 5.73D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 2.29D-01 1.91D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.17D-03 2.28D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 5.99D-05 3.40D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.51D-06 6.72D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.88D-08 1.02D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 8.64D-10 7.28D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.27D-10 3.22D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 3.06D-12 4.39D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.88D-14 8.24D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-02 1.38D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-03 2.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-05 8.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-07 5.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.08D-10 5.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-12 3.16D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.58D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 64.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17052 -11.16986 -11.16961 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08957 -1.03947 -0.94005 -0.87945 Alpha occ. eigenvalues -- -0.75811 -0.74720 -0.65313 -0.63692 -0.60335 Alpha occ. eigenvalues -- -0.57886 -0.52961 -0.51246 -0.50422 -0.49621 Alpha occ. eigenvalues -- -0.47970 -0.30274 -0.30055 Alpha virt. eigenvalues -- 0.15803 0.16896 0.28179 0.28801 0.31315 Alpha virt. eigenvalues -- 0.31969 0.32722 0.32983 0.37699 0.38176 Alpha virt. eigenvalues -- 0.38744 0.38749 0.41748 0.53953 0.53998 Alpha virt. eigenvalues -- 0.58238 0.58633 0.87531 0.88086 0.88577 Alpha virt. eigenvalues -- 0.93207 0.98206 0.99652 1.06221 1.07157 Alpha virt. eigenvalues -- 1.07222 1.08350 1.11641 1.13242 1.18317 Alpha virt. eigenvalues -- 1.24298 1.30018 1.30331 1.31631 1.33881 Alpha virt. eigenvalues -- 1.34741 1.38112 1.40394 1.41091 1.43298 Alpha virt. eigenvalues -- 1.46202 1.51052 1.60783 1.64796 1.65636 Alpha virt. eigenvalues -- 1.75798 1.86352 1.97258 2.23374 2.26204 Alpha virt. eigenvalues -- 2.66230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304107 0.397101 0.389707 0.441211 -0.040897 -0.106016 2 H 0.397101 0.469708 -0.023619 -0.051665 0.002195 0.000589 3 H 0.389707 -0.023619 0.470953 -0.046109 -0.002139 0.003065 4 C 0.441211 -0.051665 -0.046109 5.272764 0.405891 0.441385 5 H -0.040897 0.002195 -0.002139 0.405891 0.464210 -0.040901 6 C -0.106016 0.000589 0.003065 0.441385 -0.040901 5.304113 7 H 0.003065 -0.000016 -0.000058 -0.046114 -0.002139 0.389716 8 H 0.000587 0.001812 -0.000016 -0.051668 0.002195 0.397115 9 C 0.096512 -0.011855 -0.006582 -0.036291 0.000132 -0.016855 10 H -0.011855 0.000524 -0.000245 -0.003742 0.000265 0.000322 11 H -0.006582 -0.000245 -0.000047 0.000512 -0.000007 0.000124 12 C -0.036291 -0.003742 0.000512 -0.038457 0.000026 -0.036274 13 H 0.000132 0.000265 -0.000007 0.000026 0.000003 0.000131 14 C -0.016855 0.000322 0.000124 -0.036274 0.000131 0.096266 15 H 0.000124 -0.000005 0.000000 0.000512 -0.000007 -0.006569 16 H 0.000322 0.000002 -0.000005 -0.003744 0.000266 -0.011847 7 8 9 10 11 12 1 C 0.003065 0.000587 0.096512 -0.011855 -0.006582 -0.036291 2 H -0.000016 0.001812 -0.011855 0.000524 -0.000245 -0.003742 3 H -0.000058 -0.000016 -0.006582 -0.000245 -0.000047 0.000512 4 C -0.046114 -0.051668 -0.036291 -0.003742 0.000512 -0.038457 5 H -0.002139 0.002195 0.000132 0.000265 -0.000007 0.000026 6 C 0.389716 0.397115 -0.016855 0.000322 0.000124 -0.036274 7 H 0.470937 -0.023618 0.000124 -0.000005 0.000000 0.000512 8 H -0.023618 0.469686 0.000322 0.000002 -0.000005 -0.003744 9 C 0.000124 0.000322 5.304107 0.397101 0.389707 0.441211 10 H -0.000005 0.000002 0.397101 0.469708 -0.023619 -0.051665 11 H 0.000000 -0.000005 0.389707 -0.023619 0.470953 -0.046109 12 C 0.000512 -0.003744 0.441211 -0.051665 -0.046109 5.272764 13 H -0.000007 0.000266 -0.040897 0.002195 -0.002139 0.405891 14 C -0.006569 -0.011847 -0.106016 0.000589 0.003065 0.441385 15 H -0.000047 -0.000246 0.003065 -0.000016 -0.000058 -0.046114 16 H -0.000246 0.000523 0.000587 0.001812 -0.000016 -0.051668 13 14 15 16 1 C 0.000132 -0.016855 0.000124 0.000322 2 H 0.000265 0.000322 -0.000005 0.000002 3 H -0.000007 0.000124 0.000000 -0.000005 4 C 0.000026 -0.036274 0.000512 -0.003744 5 H 0.000003 0.000131 -0.000007 0.000266 6 C 0.000131 0.096266 -0.006569 -0.011847 7 H -0.000007 -0.006569 -0.000047 -0.000246 8 H 0.000266 -0.011847 -0.000246 0.000523 9 C -0.040897 -0.106016 0.003065 0.000587 10 H 0.002195 0.000589 -0.000016 0.001812 11 H -0.002139 0.003065 -0.000058 -0.000016 12 C 0.405891 0.441385 -0.046114 -0.051668 13 H 0.464210 -0.040901 -0.002139 0.002195 14 C -0.040901 5.304113 0.389716 0.397115 15 H -0.002139 0.389716 0.470937 -0.023618 16 H 0.002195 0.397115 -0.023618 0.469686 Mulliken atomic charges: 1 1 C -0.414373 2 H 0.218629 3 H 0.214467 4 C -0.248237 5 H 0.210776 6 C -0.414363 7 H 0.214467 8 H 0.218635 9 C -0.414373 10 H 0.218629 11 H 0.214467 12 C -0.248237 13 H 0.210776 14 C -0.414363 15 H 0.214467 16 H 0.218635 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018723 4 C -0.037461 6 C 0.018739 9 C 0.018723 12 C -0.037461 14 C 0.018739 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.068044 2 H -0.006182 3 H 0.009155 4 C -0.165006 5 H 0.022975 6 C 0.067930 7 H 0.009224 8 H -0.006140 9 C 0.068044 10 H -0.006182 11 H 0.009155 12 C -0.165006 13 H 0.022975 14 C 0.067930 15 H 0.009224 16 H -0.006140 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.071017 2 H 0.000000 3 H 0.000000 4 C -0.142031 5 H 0.000000 6 C 0.071014 7 H 0.000000 8 H 0.000000 9 C 0.071017 10 H 0.000000 11 H 0.000000 12 C -0.142031 13 H 0.000000 14 C 0.071014 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 594.6578 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9760 YY= -35.6215 ZZ= -36.6086 XY= 0.0000 XZ= 1.9062 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2406 YY= 3.1139 ZZ= 2.1267 XY= 0.0000 XZ= 1.9062 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0024 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0024 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0002 YYZ= 0.0000 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9234 YYYY= -307.7506 ZZZZ= -87.0880 XXXY= 0.0000 XXXZ= 13.5719 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.5964 ZZZY= 0.0000 XXYY= -116.4143 XXZZ= -78.7530 YYZZ= -68.7587 XXYZ= 0.0000 YYXZ= 4.1311 ZZXY= 0.0000 N-N= 2.277208273837D+02 E-N=-9.937145840989D+02 KE= 2.311160478694D+02 Exact polarizability: 68.596 0.000 74.378 1.937 0.000 51.050 Approx polarizability: 64.189 0.000 74.059 4.845 0.000 46.317 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -764.9957 -2.2669 -0.0007 -0.0003 0.0006 57.0765 Low frequencies --- 70.5736 201.9987 304.9384 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -764.9957 201.9986 304.9280 Red. masses -- 10.1356 2.3033 6.3215 Frc consts -- 3.4948 0.0554 0.3463 IR Inten -- 0.2668 1.4062 0.0000 Raman Activ -- 0.0003 0.0000 73.8848 Depolar (P) -- 0.2282 0.4325 0.2386 Depolar (U) -- 0.3716 0.6038 0.3853 Atom AN X Y Z X Y Z X Y Z 1 6 0.44 0.06 -0.06 0.04 -0.03 0.16 0.32 -0.01 -0.04 2 1 -0.18 0.04 0.06 0.15 -0.20 0.15 0.18 0.00 -0.01 3 1 0.04 -0.01 0.03 0.02 0.05 0.33 0.27 -0.01 -0.01 4 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.19 0.00 -0.01 5 1 0.00 -0.05 0.00 0.00 0.22 0.00 0.22 0.00 -0.02 6 6 -0.44 0.06 0.06 -0.04 -0.03 -0.16 0.32 0.01 -0.04 7 1 -0.04 -0.01 -0.03 -0.02 0.05 -0.33 0.27 0.01 -0.01 8 1 0.18 0.04 -0.06 -0.15 -0.20 -0.15 0.18 0.00 -0.01 9 6 -0.44 0.06 0.06 -0.04 -0.03 -0.16 -0.32 -0.01 0.04 10 1 0.18 0.04 -0.06 -0.15 -0.20 -0.15 -0.18 0.00 0.01 11 1 -0.04 -0.01 -0.03 -0.02 0.05 -0.33 -0.27 -0.01 0.01 12 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.19 0.00 0.01 13 1 0.00 -0.05 0.00 0.00 0.22 0.00 -0.22 0.00 0.02 14 6 0.44 0.06 -0.06 0.04 -0.03 0.16 -0.32 0.01 0.04 15 1 0.04 -0.01 0.03 0.02 0.05 0.33 -0.27 0.01 0.01 16 1 -0.18 0.04 0.06 0.15 -0.20 0.15 -0.18 0.00 0.01 4 5 6 A A A Frequencies -- 378.0403 408.3097 496.4463 Red. masses -- 4.3105 1.9204 1.8449 Frc consts -- 0.3630 0.1886 0.2679 IR Inten -- 0.0000 5.1483 0.0000 Raman Activ -- 25.3066 0.0000 7.5829 Depolar (P) -- 0.7500 0.7500 0.7423 Depolar (U) -- 0.8571 0.8571 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.16 0.03 -0.06 -0.03 0.05 0.01 0.09 -0.07 2 1 -0.26 0.21 0.04 -0.25 -0.14 0.09 0.01 0.35 -0.08 3 1 -0.20 0.13 -0.03 0.03 0.01 0.08 -0.04 -0.03 -0.28 4 6 0.00 0.12 0.00 0.12 0.00 -0.11 -0.02 0.00 0.12 5 1 0.00 0.10 0.00 0.45 0.00 -0.23 -0.13 0.00 0.15 6 6 0.20 0.16 -0.03 -0.06 0.03 0.05 0.01 -0.09 -0.07 7 1 0.20 0.13 0.03 0.03 -0.01 0.08 -0.04 0.03 -0.28 8 1 0.26 0.21 -0.04 -0.25 0.14 0.09 0.01 -0.35 -0.08 9 6 -0.20 -0.16 0.03 -0.06 0.03 0.05 -0.01 0.09 0.07 10 1 -0.26 -0.21 0.04 -0.25 0.14 0.09 -0.01 0.35 0.08 11 1 -0.20 -0.13 -0.03 0.03 -0.01 0.08 0.04 -0.03 0.28 12 6 0.00 -0.12 0.00 0.12 0.00 -0.11 0.02 0.00 -0.12 13 1 0.00 -0.10 0.00 0.45 0.00 -0.23 0.13 0.00 -0.15 14 6 0.20 -0.16 -0.03 -0.06 -0.03 0.05 -0.01 -0.09 0.07 15 1 0.20 -0.13 0.03 0.03 0.01 0.08 0.04 0.03 0.28 16 1 0.26 -0.21 -0.04 -0.25 -0.14 0.09 -0.01 -0.35 0.08 7 8 9 A A A Frequencies -- 502.7784 521.2952 842.9012 Red. masses -- 1.6708 2.4448 1.1453 Frc consts -- 0.2488 0.3914 0.4794 IR Inten -- 3.7612 0.0000 21.0859 Raman Activ -- 0.0000 34.1002 0.0000 Depolar (P) -- 0.7500 0.5569 0.6155 Depolar (U) -- 0.8571 0.7154 0.7620 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.02 -0.06 0.05 0.07 -0.02 0.03 0.02 2 1 0.15 -0.33 0.02 -0.17 0.14 0.09 -0.22 0.00 0.06 3 1 0.01 0.04 0.27 -0.03 -0.01 -0.06 -0.42 -0.02 0.14 4 6 -0.08 0.00 -0.09 0.21 0.00 0.03 0.00 -0.05 0.00 5 1 -0.24 0.00 -0.02 0.55 0.00 -0.09 0.00 -0.08 0.00 6 6 0.04 0.08 0.02 -0.06 -0.05 0.07 0.02 0.03 -0.02 7 1 0.01 -0.04 0.27 -0.03 0.01 -0.06 0.42 -0.02 -0.14 8 1 0.15 0.33 0.02 -0.17 -0.14 0.09 0.22 0.00 -0.06 9 6 0.04 0.08 0.02 0.06 0.05 -0.07 0.02 0.03 -0.02 10 1 0.15 0.33 0.02 0.17 0.14 -0.09 0.22 0.00 -0.06 11 1 0.01 -0.04 0.27 0.03 -0.01 0.06 0.42 -0.02 -0.14 12 6 -0.08 0.00 -0.09 -0.21 0.00 -0.03 0.00 -0.05 0.00 13 1 -0.24 0.00 -0.02 -0.55 0.00 0.09 0.00 -0.08 0.00 14 6 0.04 -0.08 0.02 0.06 -0.05 -0.07 -0.02 0.03 0.02 15 1 0.01 0.04 0.27 0.03 0.01 0.06 -0.42 -0.02 0.14 16 1 0.15 -0.33 0.02 0.17 -0.14 -0.09 -0.22 0.00 0.06 10 11 12 A A A Frequencies -- 843.0819 846.3571 870.2652 Red. masses -- 1.4538 1.3500 1.0879 Frc consts -- 0.6088 0.5698 0.4854 IR Inten -- 64.0317 0.0001 0.0000 Raman Activ -- 0.0000 12.6393 0.5286 Depolar (P) -- 0.7500 0.7180 0.7500 Depolar (U) -- 0.8571 0.8359 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 -0.01 0.03 -0.02 -0.01 0.02 -0.03 2 1 -0.16 0.03 0.04 0.18 -0.04 -0.05 0.32 -0.14 -0.08 3 1 0.40 0.02 -0.13 -0.36 0.01 0.15 -0.26 0.07 0.22 4 6 -0.13 0.00 0.01 0.11 0.00 -0.04 0.00 0.01 0.00 5 1 0.24 0.00 -0.12 -0.32 0.00 0.12 0.00 -0.03 0.00 6 6 0.03 0.02 0.01 -0.01 -0.03 -0.02 0.01 0.02 0.03 7 1 0.40 -0.02 -0.13 -0.36 -0.01 0.15 0.26 0.07 -0.22 8 1 -0.16 -0.03 0.04 0.18 0.04 -0.05 -0.32 -0.14 0.08 9 6 0.03 0.02 0.01 0.01 0.03 0.02 -0.01 -0.02 -0.03 10 1 -0.16 -0.03 0.04 -0.18 -0.04 0.05 0.32 0.14 -0.08 11 1 0.40 -0.02 -0.13 0.36 0.01 -0.15 -0.26 -0.07 0.22 12 6 -0.13 0.00 0.01 -0.11 0.00 0.04 0.00 -0.01 0.00 13 1 0.24 0.00 -0.12 0.32 0.00 -0.12 0.00 0.03 0.00 14 6 0.03 -0.02 0.01 0.01 -0.03 0.02 0.01 -0.02 0.03 15 1 0.40 0.02 -0.13 0.36 -0.01 -0.15 0.26 -0.07 -0.22 16 1 -0.16 0.03 0.04 -0.18 0.04 0.05 -0.32 0.14 0.08 13 14 15 A A A Frequencies -- 968.3633 1082.8799 1085.5250 Red. masses -- 1.1944 1.0933 1.0644 Frc consts -- 0.6599 0.7554 0.7390 IR Inten -- 10.2016 0.0000 0.4042 Raman Activ -- 0.0000 2.3716 0.0000 Depolar (P) -- 0.6460 0.7500 0.6739 Depolar (U) -- 0.7849 0.8571 0.8052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.06 -0.01 0.01 -0.04 0.01 -0.02 0.03 2 1 -0.36 0.17 0.12 -0.17 -0.29 0.01 0.24 0.28 -0.03 3 1 0.17 -0.08 -0.18 0.22 0.18 0.15 -0.20 -0.17 -0.15 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.11 0.00 0.00 -0.25 0.00 0.00 0.21 0.00 6 6 0.01 -0.01 -0.06 0.01 0.01 0.04 -0.01 -0.02 -0.03 7 1 -0.17 -0.08 0.18 -0.21 0.18 -0.15 0.19 -0.17 0.15 8 1 0.36 0.17 -0.12 0.17 -0.29 -0.01 -0.24 0.28 0.03 9 6 0.01 -0.01 -0.06 -0.01 -0.01 -0.04 -0.01 -0.02 -0.03 10 1 0.36 0.17 -0.12 -0.17 0.29 0.01 -0.24 0.28 0.03 11 1 -0.17 -0.08 0.18 0.22 -0.18 0.15 0.20 -0.17 0.15 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.11 0.00 0.00 0.25 0.00 0.00 0.21 0.00 14 6 -0.01 -0.01 0.06 0.01 -0.01 0.04 0.01 -0.02 0.03 15 1 0.17 -0.08 -0.18 -0.21 -0.18 -0.15 -0.19 -0.17 -0.15 16 1 -0.36 0.17 0.12 0.17 0.29 -0.01 0.24 0.28 -0.03 16 17 18 A A A Frequencies -- 1098.2746 1107.4193 1127.1665 Red. masses -- 1.5769 1.2899 1.3790 Frc consts -- 1.1207 0.9320 1.0323 IR Inten -- 0.0000 62.9476 0.0000 Raman Activ -- 19.5845 0.0000 33.8531 Depolar (P) -- 0.7500 0.7500 0.1647 Depolar (U) -- 0.8571 0.8571 0.2828 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 -0.02 0.01 -0.07 0.01 -0.03 0.08 0.00 2 1 -0.19 -0.07 0.04 -0.25 0.07 0.05 0.31 -0.04 -0.05 3 1 -0.26 0.12 0.23 0.04 -0.16 -0.18 0.27 0.23 0.10 4 6 -0.09 0.00 0.01 0.05 0.00 -0.02 0.00 0.00 -0.03 5 1 0.32 0.00 -0.15 -0.45 0.00 0.17 0.07 0.00 -0.06 6 6 0.05 -0.08 -0.02 0.01 0.07 0.01 -0.03 -0.08 0.00 7 1 -0.26 -0.12 0.23 0.04 0.16 -0.18 0.27 -0.23 0.10 8 1 -0.19 0.07 0.04 -0.25 -0.07 0.05 0.31 0.04 -0.05 9 6 -0.05 0.08 0.02 0.01 0.07 0.01 0.03 0.08 0.00 10 1 0.19 -0.07 -0.04 -0.25 -0.07 0.05 -0.31 -0.04 0.05 11 1 0.26 0.12 -0.23 0.04 0.16 -0.18 -0.27 0.23 -0.10 12 6 0.09 0.00 -0.01 0.05 0.00 -0.02 0.00 0.00 0.03 13 1 -0.32 0.00 0.15 -0.45 0.00 0.17 -0.07 0.00 0.06 14 6 -0.05 -0.08 0.02 0.01 -0.07 0.01 0.03 -0.08 0.00 15 1 0.26 -0.12 -0.23 0.04 -0.16 -0.18 -0.27 -0.23 -0.10 16 1 0.19 0.07 -0.04 -0.25 0.07 0.05 -0.31 0.04 0.05 19 20 21 A A A Frequencies -- 1139.7488 1173.4238 1184.2902 Red. masses -- 1.5590 1.2463 1.2042 Frc consts -- 1.1932 1.0111 0.9951 IR Inten -- 4.1495 0.0001 0.0000 Raman Activ -- 0.0000 9.8068 9.7429 Depolar (P) -- 0.7500 0.7500 0.3822 Depolar (U) -- 0.8571 0.8571 0.5530 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.02 0.07 0.01 -0.02 -0.01 -0.05 -0.02 2 1 -0.01 0.02 -0.03 -0.33 -0.03 0.06 0.32 0.01 -0.09 3 1 -0.32 -0.23 -0.07 -0.34 -0.05 0.10 -0.16 -0.11 -0.04 4 6 -0.04 0.00 0.06 0.00 0.01 0.00 -0.03 0.00 0.04 5 1 0.38 0.00 -0.09 0.00 -0.02 0.00 0.42 0.00 -0.12 6 6 0.03 0.09 -0.02 -0.07 0.01 0.02 -0.01 0.05 -0.02 7 1 -0.32 0.23 -0.07 0.34 -0.05 -0.10 -0.16 0.11 -0.04 8 1 -0.01 -0.02 -0.03 0.33 -0.03 -0.06 0.32 -0.01 -0.09 9 6 0.03 0.09 -0.02 0.07 -0.01 -0.02 0.01 -0.05 0.02 10 1 -0.01 -0.02 -0.03 -0.33 0.03 0.06 -0.32 0.01 0.09 11 1 -0.32 0.23 -0.07 -0.34 0.05 0.10 0.16 -0.11 0.04 12 6 -0.04 0.00 0.06 0.00 -0.01 0.00 0.03 0.00 -0.04 13 1 0.38 0.00 -0.09 0.00 0.02 0.00 -0.42 0.00 0.12 14 6 0.03 -0.09 -0.02 -0.07 -0.01 0.02 0.01 0.05 0.02 15 1 -0.32 -0.23 -0.07 0.34 0.05 -0.10 0.16 0.11 0.04 16 1 -0.01 0.02 -0.03 0.33 0.03 -0.06 -0.32 -0.01 0.09 22 23 24 A A A Frequencies -- 1194.1235 1370.5210 1397.6671 Red. masses -- 1.4364 1.5253 2.0623 Frc consts -- 1.2067 1.6880 2.3736 IR Inten -- 2.5318 2.7378 0.0000 Raman Activ -- 0.0001 0.0001 16.4040 Depolar (P) -- 0.7500 0.3411 0.1036 Depolar (U) -- 0.8571 0.5087 0.1878 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.09 2 1 -0.39 -0.07 0.08 -0.17 -0.19 -0.03 -0.13 -0.41 -0.05 3 1 -0.20 0.09 0.17 -0.13 -0.09 -0.02 0.09 0.08 0.06 4 6 -0.04 0.00 0.00 0.00 0.10 0.00 0.07 0.00 0.16 5 1 -0.04 0.00 0.00 0.00 0.54 0.00 0.04 0.00 0.18 6 6 0.07 -0.06 -0.02 -0.01 -0.05 0.06 -0.03 0.02 -0.09 7 1 -0.20 -0.09 0.17 0.13 -0.09 0.02 0.09 -0.08 0.06 8 1 -0.39 0.07 0.08 0.17 -0.19 0.03 -0.13 0.42 -0.05 9 6 0.07 -0.06 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.09 10 1 -0.39 0.07 0.08 0.17 -0.19 0.03 0.13 -0.41 0.05 11 1 -0.20 -0.09 0.17 0.13 -0.09 0.02 -0.09 0.08 -0.06 12 6 -0.04 0.00 0.00 0.00 0.10 0.00 -0.07 0.00 -0.16 13 1 -0.04 0.00 0.00 0.00 0.54 0.00 -0.04 0.00 -0.18 14 6 0.07 0.06 -0.02 0.01 -0.05 -0.06 0.03 0.02 0.09 15 1 -0.20 0.09 0.17 -0.13 -0.09 -0.02 -0.09 -0.08 -0.06 16 1 -0.39 -0.07 0.08 -0.17 -0.19 -0.03 0.13 0.42 0.05 25 26 27 A A A Frequencies -- 1410.9778 1419.1857 1580.5269 Red. masses -- 2.0789 1.3336 1.3708 Frc consts -- 2.4385 1.5825 2.0175 IR Inten -- 2.4860 0.0001 8.3492 Raman Activ -- 0.0023 39.9561 0.0000 Depolar (P) -- 0.7500 0.7500 0.0763 Depolar (U) -- 0.8571 0.8571 0.1418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.09 -0.02 -0.04 -0.05 0.02 -0.01 0.02 2 1 -0.11 -0.41 -0.05 -0.06 -0.19 -0.04 0.00 -0.16 0.03 3 1 0.16 0.07 0.02 0.02 -0.04 -0.05 -0.11 -0.19 -0.23 4 6 0.07 0.00 0.16 0.00 0.07 0.00 0.00 0.12 0.00 5 1 0.03 0.01 0.18 0.00 0.63 0.00 0.00 -0.48 0.00 6 6 -0.04 0.03 -0.08 0.02 -0.04 0.05 -0.02 -0.01 -0.02 7 1 0.16 -0.07 0.03 -0.02 -0.04 0.05 0.11 -0.19 0.23 8 1 -0.10 0.40 -0.05 0.07 -0.19 0.04 0.00 -0.16 -0.03 9 6 -0.04 0.03 -0.09 -0.02 0.04 -0.05 -0.02 -0.01 -0.02 10 1 -0.11 0.41 -0.05 -0.06 0.19 -0.04 0.00 -0.16 -0.03 11 1 0.16 -0.07 0.02 0.02 0.04 -0.05 0.11 -0.19 0.23 12 6 0.07 0.00 0.16 0.00 -0.07 0.00 0.00 0.12 0.00 13 1 0.03 -0.01 0.18 0.00 -0.63 0.00 0.00 -0.48 0.00 14 6 -0.04 -0.03 -0.08 0.02 0.04 0.05 0.02 -0.01 0.02 15 1 0.16 0.07 0.03 -0.02 0.04 0.05 -0.11 -0.19 -0.23 16 1 -0.10 -0.40 -0.05 0.07 0.19 0.04 0.00 -0.16 0.03 28 29 30 A A A Frequencies -- 1604.5509 1677.8825 1680.0779 Red. masses -- 1.2128 1.4857 1.2452 Frc consts -- 1.8397 2.4643 2.0709 IR Inten -- 0.0000 0.0005 9.5359 Raman Activ -- 28.1416 0.0022 0.0000 Depolar (P) -- 0.7500 0.7453 0.7500 Depolar (U) -- 0.8571 0.8541 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.04 2 1 -0.06 0.27 -0.02 -0.10 0.35 -0.03 0.06 -0.33 0.05 3 1 0.08 0.19 0.30 -0.01 0.08 0.28 -0.07 -0.15 -0.32 4 6 0.00 -0.09 0.00 0.00 0.10 0.00 -0.02 0.00 -0.02 5 1 0.00 0.28 0.00 0.00 -0.24 0.00 -0.01 0.00 -0.03 6 6 0.00 -0.01 0.02 -0.01 -0.07 0.02 0.01 -0.06 0.04 7 1 -0.08 0.19 -0.30 0.01 0.08 -0.27 -0.07 0.15 -0.32 8 1 0.06 0.27 0.02 0.10 0.34 0.03 0.06 0.33 0.05 9 6 0.00 0.01 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.04 10 1 -0.06 -0.27 -0.02 0.10 0.35 0.03 0.06 0.33 0.05 11 1 0.08 -0.19 0.30 0.01 0.08 -0.28 -0.07 0.15 -0.32 12 6 0.00 0.09 0.00 0.00 0.10 0.00 -0.02 0.00 -0.02 13 1 0.00 -0.28 0.00 0.00 -0.24 0.00 -0.01 0.00 -0.03 14 6 0.00 0.01 0.02 0.01 -0.07 -0.02 0.01 0.06 0.04 15 1 -0.08 -0.19 -0.30 -0.01 0.08 0.27 -0.07 -0.15 -0.32 16 1 0.06 -0.27 0.02 -0.10 0.34 -0.03 0.06 -0.33 0.05 31 32 33 A A A Frequencies -- 1681.0726 1750.0878 3308.3378 Red. masses -- 1.2447 2.7696 1.0752 Frc consts -- 2.0725 4.9979 6.9337 IR Inten -- 0.0000 0.0000 22.3994 Raman Activ -- 14.5081 39.2336 0.0000 Depolar (P) -- 0.7478 0.7500 0.7500 Depolar (U) -- 0.8557 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.04 0.02 0.12 0.03 0.00 -0.02 0.00 2 1 -0.06 0.32 -0.05 0.03 -0.31 0.07 0.02 0.00 0.12 3 1 0.06 0.15 0.32 -0.02 0.00 -0.21 -0.07 0.21 -0.11 4 6 0.02 0.00 0.02 0.00 -0.22 0.00 -0.02 0.00 -0.05 5 1 0.01 0.00 0.03 0.00 0.36 0.00 0.20 0.00 0.55 6 6 -0.01 0.06 -0.04 -0.02 0.12 -0.03 0.00 0.02 0.00 7 1 0.06 -0.15 0.33 0.02 0.00 0.21 -0.07 -0.21 -0.11 8 1 -0.06 -0.33 -0.05 -0.03 -0.31 -0.07 0.02 0.00 0.12 9 6 0.01 -0.06 0.04 0.02 -0.12 0.03 0.00 0.02 0.00 10 1 0.06 0.32 0.05 0.03 0.31 0.07 0.02 0.00 0.12 11 1 -0.06 0.15 -0.32 -0.02 0.00 -0.21 -0.07 -0.21 -0.11 12 6 -0.02 0.00 -0.02 0.00 0.22 0.00 -0.02 0.00 -0.05 13 1 -0.01 0.00 -0.03 0.00 -0.36 0.00 0.20 0.00 0.55 14 6 0.01 0.06 0.04 -0.02 -0.12 -0.03 0.00 -0.02 0.00 15 1 -0.06 -0.15 -0.33 0.02 0.00 0.21 -0.07 0.21 -0.11 16 1 0.06 -0.33 0.05 -0.03 0.31 -0.07 0.02 0.00 0.12 34 35 36 A A A Frequencies -- 3309.5101 3315.8575 3319.7991 Red. masses -- 1.0778 1.0587 1.0559 Frc consts -- 6.9554 6.8586 6.8565 IR Inten -- 0.0000 0.0003 33.9203 Raman Activ -- 92.9763 37.1030 0.0024 Depolar (P) -- 0.7487 0.7500 0.0821 Depolar (U) -- 0.8563 0.8571 0.1517 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 -0.03 -0.01 0.00 0.03 0.02 2 1 0.02 0.00 0.10 0.06 0.01 0.33 -0.06 -0.01 -0.33 3 1 -0.06 0.19 -0.10 -0.10 0.32 -0.17 0.10 -0.31 0.17 4 6 -0.02 0.00 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.21 0.00 0.58 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.00 0.00 -0.03 0.01 0.00 0.03 -0.02 7 1 -0.06 -0.19 -0.10 0.10 0.32 0.17 -0.10 -0.31 -0.17 8 1 0.02 0.00 0.10 -0.06 0.01 -0.33 0.06 -0.01 0.33 9 6 0.00 -0.02 0.00 0.00 0.03 -0.01 0.00 0.03 -0.02 10 1 -0.02 0.00 -0.10 0.06 -0.01 0.33 0.06 -0.01 0.33 11 1 0.06 0.19 0.10 -0.10 -0.32 -0.17 -0.10 -0.31 -0.17 12 6 0.02 0.00 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.21 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.02 0.00 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.06 -0.19 0.10 0.10 -0.32 0.17 0.10 -0.31 0.17 16 1 -0.02 0.00 -0.10 -0.06 -0.01 -0.33 -0.06 -0.01 -0.33 37 38 39 A A A Frequencies -- 3322.8086 3327.2544 3394.2534 Red. masses -- 1.0721 1.0686 1.1159 Frc consts -- 6.9745 6.9703 7.5748 IR Inten -- 32.0176 0.0002 6.1420 Raman Activ -- 0.0002 370.8286 0.0022 Depolar (P) -- 0.7498 0.0783 0.6486 Depolar (U) -- 0.8570 0.1453 0.7868 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.03 -0.02 0.01 -0.02 0.04 2 1 -0.06 -0.01 -0.31 0.06 0.02 0.33 -0.06 -0.03 -0.36 3 1 0.07 -0.24 0.13 -0.08 0.26 -0.14 -0.09 0.29 -0.15 4 6 -0.01 0.00 -0.03 0.01 0.00 0.03 0.00 0.00 0.00 5 1 0.12 0.00 0.34 -0.11 0.00 -0.29 0.00 0.00 0.00 6 6 0.00 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.02 -0.04 7 1 0.07 0.25 0.13 -0.08 -0.26 -0.14 0.09 0.29 0.14 8 1 -0.06 0.01 -0.31 0.06 -0.02 0.33 0.06 -0.03 0.36 9 6 0.00 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.02 -0.04 10 1 -0.06 0.01 -0.31 -0.06 0.02 -0.33 0.06 -0.03 0.36 11 1 0.07 0.24 0.13 0.08 0.26 0.14 0.09 0.29 0.15 12 6 -0.01 0.00 -0.03 -0.01 0.00 -0.03 0.00 0.00 0.00 13 1 0.12 0.00 0.34 0.11 0.00 0.29 0.00 0.00 0.00 14 6 0.00 0.03 0.02 0.00 0.03 0.02 0.01 -0.02 0.04 15 1 0.07 -0.25 0.13 0.08 -0.26 0.14 -0.09 0.29 -0.14 16 1 -0.06 -0.01 -0.31 -0.06 -0.02 -0.33 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3398.3077 3399.1058 3402.5092 Red. masses -- 1.1148 1.1158 1.1138 Frc consts -- 7.5850 7.5959 7.5971 IR Inten -- 0.0008 0.0001 39.0903 Raman Activ -- 102.5228 131.2006 0.0020 Depolar (P) -- 0.7500 0.6716 0.7500 Depolar (U) -- 0.8571 0.8035 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 1 0.06 0.03 0.37 0.06 0.03 0.35 -0.06 -0.03 -0.36 3 1 0.09 -0.29 0.14 0.08 -0.29 0.14 -0.08 0.28 -0.14 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 5 1 0.00 0.00 0.00 0.04 0.00 0.12 -0.05 0.00 -0.12 6 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 -0.09 -0.28 -0.14 0.09 0.29 0.14 -0.08 -0.28 -0.14 8 1 -0.06 0.02 -0.36 0.07 -0.03 0.35 -0.06 0.03 -0.36 9 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 10 1 0.06 -0.03 0.37 -0.06 0.03 -0.35 -0.06 0.03 -0.36 11 1 0.09 0.29 0.14 -0.08 -0.29 -0.14 -0.08 -0.28 -0.14 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 13 1 0.00 0.00 0.00 -0.04 0.00 -0.12 -0.05 0.00 -0.12 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.09 0.28 -0.14 -0.09 0.29 -0.14 -0.08 0.28 -0.14 16 1 -0.06 -0.02 -0.36 -0.07 -0.03 -0.35 -0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 395.61415 492.60080 774.55018 X 0.99993 0.00000 0.01167 Y 0.00000 1.00000 0.00000 Z -0.01167 0.00000 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21894 0.17583 0.11182 Rotational constants (GHZ): 4.56187 3.66370 2.33005 1 imaginary frequencies ignored. Zero-point vibrational energy 397446.8 (Joules/Mol) 94.99206 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 290.63 438.72 543.91 587.47 714.27 (Kelvin) 723.39 750.03 1212.75 1213.01 1217.72 1252.12 1393.26 1558.02 1561.83 1580.17 1593.33 1621.74 1639.84 1688.29 1703.93 1718.08 1971.87 2010.93 2030.08 2041.89 2274.02 2308.59 2414.10 2417.25 2418.69 2517.98 4759.95 4761.64 4770.77 4776.44 4780.77 4787.17 4883.57 4889.40 4890.55 4895.45 Zero-point correction= 0.151379 (Hartree/Particle) Thermal correction to Energy= 0.157021 Thermal correction to Enthalpy= 0.157965 Thermal correction to Gibbs Free Energy= 0.122593 Sum of electronic and zero-point Energies= -231.463801 Sum of electronic and thermal Energies= -231.458160 Sum of electronic and thermal Enthalpies= -231.457215 Sum of electronic and thermal Free Energies= -231.492587 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.532 21.811 74.446 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.515 Vibrational 96.755 15.849 8.802 Vibration 1 0.639 1.837 2.115 Vibration 2 0.696 1.664 1.390 Vibration 3 0.748 1.517 1.047 Vibration 4 0.773 1.452 0.933 Vibration 5 0.852 1.258 0.667 Vibration 6 0.858 1.244 0.651 Vibration 7 0.876 1.203 0.607 Q Log10(Q) Ln(Q) Total Bot 0.408456D-56 -56.388854 -129.840135 Total V=0 0.174070D+14 13.240724 30.487893 Vib (Bot) 0.100483D-68 -68.997906 -158.873551 Vib (Bot) 1 0.986355D+00 -0.005967 -0.013739 Vib (Bot) 2 0.621937D+00 -0.206254 -0.474916 Vib (Bot) 3 0.478925D+00 -0.319732 -0.736211 Vib (Bot) 4 0.433851D+00 -0.362659 -0.835053 Vib (Bot) 5 0.332102D+00 -0.478729 -1.102313 Vib (Bot) 6 0.326083D+00 -0.486672 -1.120604 Vib (Bot) 7 0.309272D+00 -0.509659 -1.173534 Vib (V=0) 0.428225D+01 0.631672 1.454478 Vib (V=0) 1 0.160585D+01 0.205704 0.473651 Vib (V=0) 2 0.129800D+01 0.113275 0.260825 Vib (V=0) 3 0.119236D+01 0.076409 0.175939 Vib (V=0) 4 0.116199D+01 0.065201 0.150132 Vib (V=0) 5 0.110024D+01 0.041489 0.095531 Vib (V=0) 6 0.109693D+01 0.040180 0.092519 Vib (V=0) 7 0.108792D+01 0.036597 0.084267 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.139077D+06 5.143255 11.842782 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010952581 -0.000011908 -0.002918025 2 1 -0.000001292 -0.000001315 0.000001435 3 1 0.000000584 -0.000000767 0.000001986 4 6 -0.000000503 -0.000000553 -0.000007476 5 1 0.000000094 -0.000000018 -0.000001150 6 6 -0.010878825 -0.000006419 -0.002897458 7 1 0.000000601 0.000000739 0.000001882 8 1 -0.000001140 0.000001388 0.000001334 9 6 0.010952610 0.000006947 0.002917987 10 1 0.000001277 -0.000001309 -0.000001413 11 1 -0.000000580 -0.000000747 -0.000002000 12 6 0.000000512 -0.000000476 0.000007489 13 1 -0.000000097 -0.000000013 0.000001145 14 6 0.010878806 0.000012316 0.002897486 15 1 -0.000000601 0.000000751 -0.000001882 16 1 0.000001135 0.000001383 -0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.010952610 RMS 0.003260997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002497826 RMS 0.000501182 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00202 0.00450 0.00688 0.00894 0.00918 Eigenvalues --- 0.01058 0.01142 0.01163 0.01464 0.01539 Eigenvalues --- 0.01552 0.01695 0.01756 0.01891 0.01896 Eigenvalues --- 0.01946 0.02398 0.02670 0.03734 0.04004 Eigenvalues --- 0.04650 0.04933 0.04959 0.05603 0.06640 Eigenvalues --- 0.08304 0.21974 0.27410 0.27520 0.28203 Eigenvalues --- 0.28235 0.28608 0.29709 0.31059 0.32145 Eigenvalues --- 0.34324 0.34974 0.37730 0.39001 0.39204 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 67.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02750 0.00034 0.00000 0.00000 0.00000 2.02750 R2 2.03005 0.00060 0.00000 0.00000 0.00000 2.03005 R3 2.61037 0.00055 0.00000 0.00001 0.00001 2.61037 R4 4.15737 -0.00250 0.00000 0.00000 0.00000 4.15737 R5 4.74824 -0.00139 0.00000 -0.00001 -0.00001 4.74824 R6 4.90865 -0.00139 0.00000 0.00002 0.00002 4.90868 R7 5.26606 -0.00157 0.00000 -0.00002 -0.00002 5.26604 R8 4.74824 -0.00139 0.00000 -0.00001 -0.00001 4.74824 R9 4.90865 -0.00139 0.00000 0.00002 0.00002 4.90868 R10 2.03332 0.00000 0.00000 0.00000 0.00000 2.03333 R11 2.61017 0.00055 0.00000 0.00001 0.00001 2.61018 R12 5.26606 -0.00157 0.00000 -0.00002 -0.00002 5.26604 R13 5.26622 -0.00156 0.00000 -0.00001 -0.00001 5.26621 R14 2.03004 0.00060 0.00000 0.00000 0.00000 2.03004 R15 2.02749 0.00033 0.00000 0.00000 0.00000 2.02749 R16 5.26622 -0.00156 0.00000 -0.00001 -0.00001 5.26621 R17 4.15787 -0.00248 0.00000 0.00000 0.00000 4.15787 R18 4.90890 -0.00138 0.00000 0.00003 0.00003 4.90893 R19 4.74824 -0.00138 0.00000 -0.00001 -0.00001 4.74824 R20 4.90890 -0.00138 0.00000 0.00003 0.00003 4.90893 R21 4.74824 -0.00138 0.00000 -0.00001 -0.00001 4.74824 R22 2.02750 0.00034 0.00000 0.00000 0.00000 2.02750 R23 2.03005 0.00060 0.00000 0.00000 0.00000 2.03005 R24 2.61037 0.00055 0.00000 0.00001 0.00001 2.61037 R25 2.03332 0.00000 0.00000 0.00000 0.00000 2.03333 R26 2.61017 0.00055 0.00000 0.00001 0.00001 2.61018 R27 2.03004 0.00060 0.00000 0.00000 0.00000 2.03004 R28 2.02749 0.00033 0.00000 0.00000 0.00000 2.02749 A1 2.00713 -0.00009 0.00000 -0.00001 -0.00001 2.00712 A2 2.09032 -0.00007 0.00000 0.00000 0.00000 2.09033 A3 2.07540 0.00060 0.00000 0.00000 0.00000 2.07540 A4 1.40882 0.00023 0.00000 0.00001 0.00001 1.40883 A5 1.43237 0.00023 0.00000 -0.00002 -0.00002 1.43235 A6 2.09499 -0.00022 0.00000 0.00001 0.00001 2.09500 A7 1.48399 0.00017 0.00000 0.00003 0.00003 1.48402 A8 1.51113 0.00022 0.00000 0.00000 0.00000 1.51113 A9 2.24099 0.00060 0.00000 0.00002 0.00002 2.24101 A10 1.55206 0.00002 0.00000 -0.00002 -0.00002 1.55204 A11 2.15921 0.00036 0.00000 -0.00001 -0.00001 2.15920 A12 1.44010 -0.00001 0.00000 0.00000 0.00000 1.44010 A13 0.72375 0.00037 0.00000 0.00000 0.00000 0.72375 A14 0.82055 0.00041 0.00000 0.00001 0.00001 0.82055 A15 0.81159 0.00041 0.00000 0.00000 0.00000 0.81159 A16 2.06123 0.00004 0.00000 0.00001 0.00001 2.06124 A17 2.12887 -0.00015 0.00000 -0.00001 -0.00001 2.12886 A18 1.70145 0.00001 0.00000 0.00000 0.00000 1.70145 A19 2.06126 0.00004 0.00000 0.00001 0.00001 2.06127 A20 1.89807 0.00010 0.00000 0.00000 0.00000 1.89807 A21 1.89809 0.00010 0.00000 0.00000 0.00000 1.89809 A22 1.70156 0.00001 0.00000 0.00000 0.00000 1.70157 A23 0.89668 0.00045 0.00000 0.00000 0.00000 0.89668 A24 2.09506 -0.00022 0.00000 0.00001 0.00001 2.09507 A25 2.09040 -0.00007 0.00000 0.00000 0.00000 2.09041 A26 1.44007 -0.00001 0.00000 0.00000 0.00000 1.44007 A27 2.15912 0.00036 0.00000 -0.00001 -0.00001 2.15911 A28 1.55199 0.00002 0.00000 -0.00002 -0.00002 1.55198 A29 2.00718 -0.00009 0.00000 -0.00001 -0.00001 2.00716 A30 2.24082 0.00060 0.00000 0.00002 0.00002 2.24084 A31 1.51101 0.00022 0.00000 0.00000 0.00000 1.51101 A32 1.48388 0.00017 0.00000 0.00002 0.00002 1.48391 A33 1.43216 0.00023 0.00000 -0.00001 -0.00001 1.43215 A34 1.40860 0.00022 0.00000 0.00001 0.00001 1.40860 A35 2.07515 0.00059 0.00000 0.00000 0.00000 2.07515 A36 0.81153 0.00041 0.00000 0.00000 0.00000 0.81154 A37 0.82051 0.00041 0.00000 0.00001 0.00001 0.82051 A38 0.72374 0.00037 0.00000 0.00000 0.00000 0.72373 A39 0.72375 0.00037 0.00000 0.00000 0.00000 0.72375 A40 0.82055 0.00041 0.00000 0.00001 0.00001 0.82055 A41 2.07540 0.00060 0.00000 0.00000 0.00000 2.07540 A42 1.48399 0.00017 0.00000 0.00003 0.00003 1.48402 A43 1.55206 0.00002 0.00000 -0.00002 -0.00002 1.55204 A44 0.81159 0.00041 0.00000 0.00000 0.00000 0.81159 A45 1.40882 0.00023 0.00000 0.00001 0.00001 1.40883 A46 1.51113 0.00022 0.00000 0.00000 0.00000 1.51113 A47 2.15921 0.00036 0.00000 -0.00001 -0.00001 2.15920 A48 1.43237 0.00023 0.00000 -0.00002 -0.00002 1.43235 A49 2.24099 0.00060 0.00000 0.00002 0.00002 2.24101 A50 1.44010 -0.00001 0.00000 0.00000 0.00000 1.44010 A51 2.00713 -0.00009 0.00000 -0.00001 -0.00001 2.00712 A52 2.09032 -0.00007 0.00000 0.00000 0.00000 2.09033 A53 2.09499 -0.00022 0.00000 0.00001 0.00001 2.09500 A54 0.89668 0.00045 0.00000 0.00000 0.00000 0.89668 A55 1.89807 0.00010 0.00000 0.00000 0.00000 1.89807 A56 1.70156 0.00001 0.00000 0.00000 0.00000 1.70157 A57 1.70145 0.00001 0.00000 0.00000 0.00000 1.70145 A58 1.89809 0.00010 0.00000 0.00000 0.00000 1.89809 A59 2.06123 0.00004 0.00000 0.00001 0.00001 2.06124 A60 2.12887 -0.00015 0.00000 -0.00001 -0.00001 2.12886 A61 2.06126 0.00004 0.00000 0.00001 0.00001 2.06127 A62 0.81153 0.00041 0.00000 0.00000 0.00000 0.81154 A63 0.82051 0.00041 0.00000 0.00001 0.00001 0.82051 A64 1.44007 -0.00001 0.00000 0.00000 0.00000 1.44007 A65 2.24082 0.00060 0.00000 0.00002 0.00002 2.24084 A66 1.43216 0.00023 0.00000 -0.00001 -0.00001 1.43215 A67 0.72374 0.00037 0.00000 0.00000 0.00000 0.72373 A68 2.15912 0.00036 0.00000 -0.00001 -0.00001 2.15911 A69 1.51101 0.00022 0.00000 0.00000 0.00000 1.51101 A70 1.40860 0.00022 0.00000 0.00001 0.00001 1.40860 A71 1.55199 0.00002 0.00000 -0.00002 -0.00002 1.55198 A72 1.48388 0.00017 0.00000 0.00002 0.00002 1.48391 A73 2.07515 0.00059 0.00000 0.00000 0.00000 2.07515 A74 2.09506 -0.00022 0.00000 0.00001 0.00001 2.09507 A75 2.09040 -0.00007 0.00000 0.00000 0.00000 2.09041 A76 2.00718 -0.00009 0.00000 -0.00001 -0.00001 2.00716 D1 2.92624 -0.00043 0.00000 0.00002 0.00002 2.92626 D2 -0.48894 -0.00072 0.00000 0.00004 0.00004 -0.48890 D3 -1.33308 -0.00029 0.00000 0.00003 0.00003 -1.33305 D4 0.25141 0.00051 0.00000 0.00002 0.00002 0.25143 D5 3.11941 0.00022 0.00000 0.00004 0.00004 3.11945 D6 2.27528 0.00065 0.00000 0.00003 0.00003 2.27531 D7 -1.20817 0.00028 0.00000 0.00000 0.00000 -1.20817 D8 1.65983 -0.00001 0.00000 0.00002 0.00002 1.65986 D9 0.81570 0.00042 0.00000 0.00001 0.00001 0.81571 D10 -1.62720 0.00008 0.00000 0.00003 0.00003 -1.62717 D11 1.24081 -0.00021 0.00000 0.00005 0.00005 1.24085 D12 0.39667 0.00022 0.00000 0.00003 0.00003 0.39671 D13 -2.02389 -0.00014 0.00000 -0.00001 -0.00001 -2.02390 D14 0.84411 -0.00043 0.00000 0.00002 0.00002 0.84413 D15 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D16 1.70828 -0.00007 0.00000 0.00000 0.00000 1.70827 D17 -0.02657 -0.00021 0.00000 -0.00001 -0.00001 -0.02658 D18 2.12225 -0.00013 0.00000 0.00000 0.00000 2.12225 D19 -2.55513 0.00015 0.00000 -0.00003 -0.00003 -2.55516 D20 1.99321 0.00000 0.00000 -0.00004 -0.00004 1.99317 D21 -2.14115 0.00009 0.00000 -0.00003 -0.00003 -2.14118 D22 -0.41393 0.00006 0.00000 -0.00001 -0.00001 -0.41394 D23 -2.14878 -0.00009 0.00000 -0.00002 -0.00002 -2.14880 D24 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D25 -2.08157 0.00012 0.00000 0.00002 0.00002 -2.08155 D26 2.46677 -0.00003 0.00000 0.00001 0.00001 2.46678 D27 -1.66759 0.00006 0.00000 0.00003 0.00003 -1.66757 D28 -3.09651 0.00000 0.00000 0.00003 0.00003 -3.09648 D29 1.45183 -0.00014 0.00000 0.00002 0.00002 1.45185 D30 -2.68253 -0.00006 0.00000 0.00004 0.00004 -2.68250 D31 -3.11918 -0.00021 0.00000 -0.00004 -0.00004 -3.11921 D32 0.48869 0.00072 0.00000 -0.00003 -0.00003 0.48865 D33 -0.84408 0.00043 0.00000 -0.00001 -0.00001 -0.84410 D34 -1.24076 0.00021 0.00000 -0.00004 -0.00004 -1.24080 D35 -1.65977 0.00002 0.00000 -0.00002 -0.00002 -1.65979 D36 -0.25117 -0.00050 0.00000 -0.00002 -0.00002 -0.25119 D37 -2.92650 0.00043 0.00000 -0.00001 -0.00001 -2.92651 D38 2.02392 0.00014 0.00000 0.00001 0.00001 2.02393 D39 1.62724 -0.00008 0.00000 -0.00002 -0.00002 1.62723 D40 1.20823 -0.00027 0.00000 0.00000 0.00000 1.20823 D41 -2.27511 -0.00064 0.00000 -0.00002 -0.00002 -2.27514 D42 1.33275 0.00029 0.00000 -0.00002 -0.00002 1.33273 D43 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D44 -0.39670 -0.00022 0.00000 -0.00002 -0.00002 -0.39672 D45 -0.81571 -0.00041 0.00000 -0.00001 -0.00001 -0.81572 D46 2.46677 -0.00003 0.00000 0.00001 0.00001 2.46678 D47 1.45183 -0.00014 0.00000 0.00002 0.00002 1.45185 D48 -0.02657 -0.00021 0.00000 -0.00001 -0.00001 -0.02658 D49 1.99321 0.00000 0.00000 -0.00004 -0.00004 1.99317 D50 -2.14878 -0.00009 0.00000 -0.00002 -0.00002 -2.14880 D51 -1.66759 0.00006 0.00000 0.00003 0.00003 -1.66757 D52 -2.68253 -0.00006 0.00000 0.00004 0.00004 -2.68250 D53 2.12225 -0.00013 0.00000 0.00000 0.00000 2.12225 D54 -2.14115 0.00009 0.00000 -0.00003 -0.00003 -2.14118 D55 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D56 -2.08157 0.00012 0.00000 0.00002 0.00002 -2.08155 D57 -3.09651 0.00000 0.00000 0.00003 0.00003 -3.09648 D58 1.70828 -0.00007 0.00000 0.00000 0.00000 1.70827 D59 -2.55513 0.00015 0.00000 -0.00003 -0.00003 -2.55516 D60 -0.41393 0.00006 0.00000 -0.00001 -0.00001 -0.41394 D61 2.68259 0.00006 0.00000 -0.00003 -0.00003 2.68255 D62 1.66762 -0.00006 0.00000 -0.00002 -0.00002 1.66760 D63 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D64 2.14125 -0.00008 0.00000 0.00001 0.00001 2.14126 D65 -2.12231 0.00013 0.00000 -0.00001 -0.00001 -2.12232 D66 -1.45186 0.00014 0.00000 -0.00002 -0.00002 -1.45188 D67 -2.46683 0.00003 0.00000 -0.00001 -0.00001 -2.46684 D68 2.14878 0.00009 0.00000 0.00001 0.00001 2.14879 D69 -1.99320 0.00000 0.00000 0.00003 0.00003 -1.99317 D70 0.02643 0.00021 0.00000 0.00000 0.00000 0.02643 D71 3.09651 -0.00001 0.00000 -0.00002 -0.00002 3.09649 D72 2.08154 -0.00012 0.00000 -0.00001 -0.00001 2.08153 D73 0.41397 -0.00006 0.00000 0.00001 0.00001 0.41398 D74 2.55517 -0.00015 0.00000 0.00003 0.00003 2.55520 D75 -1.70838 0.00006 0.00000 0.00000 0.00000 -1.70838 D76 0.41397 -0.00006 0.00000 0.00001 0.00001 0.41398 D77 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D78 2.14878 0.00009 0.00000 0.00001 0.00001 2.14879 D79 2.55517 -0.00015 0.00000 0.00003 0.00003 2.55520 D80 2.14125 -0.00008 0.00000 0.00001 0.00001 2.14126 D81 -1.99320 0.00000 0.00000 0.00003 0.00003 -1.99317 D82 -1.70838 0.00006 0.00000 0.00000 0.00000 -1.70838 D83 -2.12231 0.00013 0.00000 -0.00001 -0.00001 -2.12232 D84 0.02643 0.00021 0.00000 0.00000 0.00000 0.02643 D85 3.09651 -0.00001 0.00000 -0.00002 -0.00002 3.09649 D86 2.68259 0.00006 0.00000 -0.00003 -0.00003 2.68255 D87 -1.45186 0.00014 0.00000 -0.00002 -0.00002 -1.45188 D88 2.08154 -0.00012 0.00000 -0.00001 -0.00001 2.08153 D89 1.66762 -0.00006 0.00000 -0.00002 -0.00002 1.66760 D90 -2.46683 0.00003 0.00000 -0.00001 -0.00001 -2.46684 D91 0.81570 0.00042 0.00000 0.00001 0.00001 0.81571 D92 -1.20817 0.00028 0.00000 0.00000 0.00000 -1.20817 D93 1.65983 -0.00001 0.00000 0.00002 0.00002 1.65986 D94 0.39667 0.00022 0.00000 0.00003 0.00003 0.39671 D95 -1.62720 0.00008 0.00000 0.00003 0.00003 -1.62717 D96 1.24081 -0.00021 0.00000 0.00005 0.00005 1.24085 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -2.02389 -0.00014 0.00000 -0.00001 -0.00001 -2.02390 D99 0.84411 -0.00043 0.00000 0.00002 0.00002 0.84413 D100 -1.33308 -0.00029 0.00000 0.00003 0.00003 -1.33305 D101 2.92624 -0.00043 0.00000 0.00002 0.00002 2.92626 D102 -0.48894 -0.00072 0.00000 0.00004 0.00004 -0.48890 D103 2.27528 0.00065 0.00000 0.00003 0.00003 2.27531 D104 0.25141 0.00051 0.00000 0.00002 0.00002 0.25143 D105 3.11941 0.00022 0.00000 0.00004 0.00004 3.11945 D106 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.39670 -0.00022 0.00000 -0.00002 -0.00002 -0.39672 D108 -0.81571 -0.00041 0.00000 -0.00001 -0.00001 -0.81572 D109 -2.27511 -0.00064 0.00000 -0.00002 -0.00002 -2.27514 D110 1.33275 0.00029 0.00000 -0.00002 -0.00002 1.33273 D111 -0.84408 0.00043 0.00000 -0.00001 -0.00001 -0.84410 D112 -1.24076 0.00021 0.00000 -0.00004 -0.00004 -1.24080 D113 -1.65977 0.00002 0.00000 -0.00002 -0.00002 -1.65979 D114 -3.11918 -0.00021 0.00000 -0.00004 -0.00004 -3.11921 D115 0.48869 0.00072 0.00000 -0.00003 -0.00003 0.48865 D116 2.02392 0.00014 0.00000 0.00001 0.00001 2.02393 D117 1.62724 -0.00008 0.00000 -0.00002 -0.00002 1.62723 D118 1.20823 -0.00027 0.00000 0.00000 0.00000 1.20823 D119 -0.25117 -0.00050 0.00000 -0.00002 -0.00002 -0.25119 D120 -2.92650 0.00043 0.00000 -0.00001 -0.00001 -2.92651 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000060 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-5.486511D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0006 ! ! R3 R(1,4) 1.3813 -DE/DX = 0.0006 ! ! R4 R(1,9) 2.2 -DE/DX = -0.0025 ! ! R5 R(1,10) 2.5127 -DE/DX = -0.0014 ! ! R6 R(1,11) 2.5975 -DE/DX = -0.0014 ! ! R7 R(1,12) 2.7867 -DE/DX = -0.0016 ! ! R8 R(2,9) 2.5127 -DE/DX = -0.0014 ! ! R9 R(3,9) 2.5975 -DE/DX = -0.0014 ! ! R10 R(4,5) 1.076 -DE/DX = 0.0 ! ! R11 R(4,6) 1.3812 -DE/DX = 0.0006 ! ! R12 R(4,9) 2.7867 -DE/DX = -0.0016 ! ! R13 R(4,14) 2.7868 -DE/DX = -0.0016 ! ! R14 R(6,7) 1.0743 -DE/DX = 0.0006 ! ! R15 R(6,8) 1.0729 -DE/DX = 0.0003 ! ! R16 R(6,12) 2.7868 -DE/DX = -0.0016 ! ! R17 R(6,14) 2.2002 -DE/DX = -0.0025 ! ! R18 R(6,15) 2.5977 -DE/DX = -0.0014 ! ! R19 R(6,16) 2.5127 -DE/DX = -0.0014 ! ! R20 R(7,14) 2.5977 -DE/DX = -0.0014 ! ! R21 R(8,14) 2.5127 -DE/DX = -0.0014 ! ! R22 R(9,10) 1.0729 -DE/DX = 0.0003 ! ! R23 R(9,11) 1.0743 -DE/DX = 0.0006 ! ! R24 R(9,12) 1.3813 -DE/DX = 0.0006 ! ! R25 R(12,13) 1.076 -DE/DX = 0.0 ! ! R26 R(12,14) 1.3812 -DE/DX = 0.0006 ! ! R27 R(14,15) 1.0743 -DE/DX = 0.0006 ! ! R28 R(14,16) 1.0729 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 115.0002 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 119.7667 -DE/DX = -0.0001 ! ! A3 A(2,1,10) 118.9117 -DE/DX = 0.0006 ! ! A4 A(2,1,11) 80.7194 -DE/DX = 0.0002 ! ! A5 A(2,1,12) 82.0685 -DE/DX = 0.0002 ! ! A6 A(3,1,4) 120.034 -DE/DX = -0.0002 ! ! A7 A(3,1,10) 85.0266 -DE/DX = 0.0002 ! ! A8 A(3,1,11) 86.5816 -DE/DX = 0.0002 ! ! A9 A(3,1,12) 128.3995 -DE/DX = 0.0006 ! ! A10 A(4,1,10) 88.9267 -DE/DX = 0.0 ! ! A11 A(4,1,11) 123.7136 -DE/DX = 0.0004 ! ! A12 A(4,1,12) 82.5117 -DE/DX = 0.0 ! ! A13 A(10,1,11) 41.4678 -DE/DX = 0.0004 ! ! A14 A(10,1,12) 47.0138 -DE/DX = 0.0004 ! ! A15 A(11,1,12) 46.5006 -DE/DX = 0.0004 ! ! A16 A(1,4,5) 118.0996 -DE/DX = 0.0 ! ! A17 A(1,4,6) 121.9752 -DE/DX = -0.0001 ! ! A18 A(1,4,14) 97.4859 -DE/DX = 0.0 ! ! A19 A(5,4,6) 118.1017 -DE/DX = 0.0 ! ! A20 A(5,4,9) 108.7516 -DE/DX = 0.0001 ! ! A21 A(5,4,14) 108.7526 -DE/DX = 0.0001 ! ! A22 A(6,4,9) 97.4925 -DE/DX = 0.0 ! ! A23 A(9,4,14) 51.3761 -DE/DX = 0.0005 ! ! A24 A(4,6,7) 120.0382 -DE/DX = -0.0002 ! ! A25 A(4,6,8) 119.7714 -DE/DX = -0.0001 ! ! A26 A(4,6,12) 82.5099 -DE/DX = 0.0 ! ! A27 A(4,6,15) 123.7086 -DE/DX = 0.0004 ! ! A28 A(4,6,16) 88.9226 -DE/DX = 0.0 ! ! A29 A(7,6,8) 115.0028 -DE/DX = -0.0001 ! ! A30 A(7,6,12) 128.3894 -DE/DX = 0.0006 ! ! A31 A(7,6,15) 86.5745 -DE/DX = 0.0002 ! ! A32 A(7,6,16) 85.0203 -DE/DX = 0.0002 ! ! A33 A(8,6,12) 82.0566 -DE/DX = 0.0002 ! ! A34 A(8,6,15) 80.7066 -DE/DX = 0.0002 ! ! A35 A(8,6,16) 118.8975 -DE/DX = 0.0006 ! ! A36 A(12,6,15) 46.4974 -DE/DX = 0.0004 ! ! A37 A(12,6,16) 47.0116 -DE/DX = 0.0004 ! ! A38 A(15,6,16) 41.467 -DE/DX = 0.0004 ! ! A39 A(2,9,3) 41.4678 -DE/DX = 0.0004 ! ! A40 A(2,9,4) 47.0138 -DE/DX = 0.0004 ! ! A41 A(2,9,10) 118.9117 -DE/DX = 0.0006 ! ! A42 A(2,9,11) 85.0266 -DE/DX = 0.0002 ! ! A43 A(2,9,12) 88.9267 -DE/DX = 0.0 ! ! A44 A(3,9,4) 46.5006 -DE/DX = 0.0004 ! ! A45 A(3,9,10) 80.7194 -DE/DX = 0.0002 ! ! A46 A(3,9,11) 86.5816 -DE/DX = 0.0002 ! ! A47 A(3,9,12) 123.7136 -DE/DX = 0.0004 ! ! A48 A(4,9,10) 82.0685 -DE/DX = 0.0002 ! ! A49 A(4,9,11) 128.3995 -DE/DX = 0.0006 ! ! A50 A(4,9,12) 82.5117 -DE/DX = 0.0 ! ! A51 A(10,9,11) 115.0002 -DE/DX = -0.0001 ! ! A52 A(10,9,12) 119.7667 -DE/DX = -0.0001 ! ! A53 A(11,9,12) 120.034 -DE/DX = -0.0002 ! ! A54 A(1,12,6) 51.376 -DE/DX = 0.0005 ! ! A55 A(1,12,13) 108.7515 -DE/DX = 0.0001 ! ! A56 A(1,12,14) 97.4925 -DE/DX = 0.0 ! ! A57 A(6,12,9) 97.4859 -DE/DX = 0.0 ! ! A58 A(6,12,13) 108.7526 -DE/DX = 0.0001 ! ! A59 A(9,12,13) 118.0996 -DE/DX = 0.0 ! ! A60 A(9,12,14) 121.9752 -DE/DX = -0.0001 ! ! A61 A(13,12,14) 118.1017 -DE/DX = 0.0 ! ! A62 A(4,14,7) 46.4974 -DE/DX = 0.0004 ! ! A63 A(4,14,8) 47.0116 -DE/DX = 0.0004 ! ! A64 A(4,14,12) 82.5099 -DE/DX = 0.0 ! ! A65 A(4,14,15) 128.3894 -DE/DX = 0.0006 ! ! A66 A(4,14,16) 82.0566 -DE/DX = 0.0002 ! ! A67 A(7,14,8) 41.467 -DE/DX = 0.0004 ! ! A68 A(7,14,12) 123.7086 -DE/DX = 0.0004 ! ! A69 A(7,14,15) 86.5745 -DE/DX = 0.0002 ! ! A70 A(7,14,16) 80.7066 -DE/DX = 0.0002 ! ! A71 A(8,14,12) 88.9226 -DE/DX = 0.0 ! ! A72 A(8,14,15) 85.0203 -DE/DX = 0.0002 ! ! A73 A(8,14,16) 118.8975 -DE/DX = 0.0006 ! ! A74 A(12,14,15) 120.0382 -DE/DX = -0.0002 ! ! A75 A(12,14,16) 119.7714 -DE/DX = -0.0001 ! ! A76 A(15,14,16) 115.0028 -DE/DX = -0.0001 ! ! D1 D(2,1,4,5) 167.6611 -DE/DX = -0.0004 ! ! D2 D(2,1,4,6) -28.0143 -DE/DX = -0.0007 ! ! D3 D(2,1,4,14) -76.3796 -DE/DX = -0.0003 ! ! D4 D(3,1,4,5) 14.4045 -DE/DX = 0.0005 ! ! D5 D(3,1,4,6) 178.7291 -DE/DX = 0.0002 ! ! D6 D(3,1,4,14) 130.3638 -DE/DX = 0.0006 ! ! D7 D(10,1,4,5) -69.2233 -DE/DX = 0.0003 ! ! D8 D(10,1,4,6) 95.1014 -DE/DX = 0.0 ! ! D9 D(10,1,4,14) 46.736 -DE/DX = 0.0004 ! ! D10 D(11,1,4,5) -93.2317 -DE/DX = 0.0001 ! ! D11 D(11,1,4,6) 71.093 -DE/DX = -0.0002 ! ! D12 D(11,1,4,14) 22.7276 -DE/DX = 0.0002 ! ! D13 D(12,1,4,5) -115.9605 -DE/DX = -0.0001 ! ! D14 D(12,1,4,6) 48.3641 -DE/DX = -0.0004 ! ! D15 D(12,1,4,14) -0.0012 -DE/DX = 0.0 ! ! D16 D(2,1,12,6) 97.877 -DE/DX = -0.0001 ! ! D17 D(2,1,12,13) -1.5226 -DE/DX = -0.0002 ! ! D18 D(2,1,12,14) 121.596 -DE/DX = -0.0001 ! ! D19 D(3,1,12,6) -146.3981 -DE/DX = 0.0001 ! ! D20 D(3,1,12,13) 114.2024 -DE/DX = 0.0 ! ! D21 D(3,1,12,14) -122.6791 -DE/DX = 0.0001 ! ! D22 D(4,1,12,6) -23.7165 -DE/DX = 0.0001 ! ! D23 D(4,1,12,13) -123.1161 -DE/DX = -0.0001 ! ! D24 D(4,1,12,14) 0.0025 -DE/DX = 0.0 ! ! D25 D(10,1,12,6) -119.265 -DE/DX = 0.0001 ! ! D26 D(10,1,12,13) 141.3354 -DE/DX = 0.0 ! ! D27 D(10,1,12,14) -95.546 -DE/DX = 0.0001 ! ! D28 D(11,1,12,6) -177.4168 -DE/DX = 0.0 ! ! D29 D(11,1,12,13) 83.1836 -DE/DX = -0.0001 ! ! D30 D(11,1,12,14) -153.6978 -DE/DX = -0.0001 ! ! D31 D(1,4,6,7) -178.7156 -DE/DX = -0.0002 ! ! D32 D(1,4,6,8) 27.9996 -DE/DX = 0.0007 ! ! D33 D(1,4,6,12) -48.3624 -DE/DX = 0.0004 ! ! D34 D(1,4,6,15) -71.0902 -DE/DX = 0.0002 ! ! D35 D(1,4,6,16) -95.0979 -DE/DX = 0.0 ! ! D36 D(5,4,6,7) -14.3912 -DE/DX = -0.0005 ! ! D37 D(5,4,6,8) -167.6761 -DE/DX = 0.0004 ! ! D38 D(5,4,6,12) 115.962 -DE/DX = 0.0001 ! ! D39 D(5,4,6,15) 93.2342 -DE/DX = -0.0001 ! ! D40 D(5,4,6,16) 69.2265 -DE/DX = -0.0003 ! ! D41 D(9,4,6,7) -130.3545 -DE/DX = -0.0006 ! ! D42 D(9,4,6,8) 76.3607 -DE/DX = 0.0003 ! ! D43 D(9,4,6,12) -0.0013 -DE/DX = 0.0 ! ! D44 D(9,4,6,15) -22.729 -DE/DX = -0.0002 ! ! D45 D(9,4,6,16) -46.7368 -DE/DX = -0.0004 ! ! D46 D(5,4,9,2) 141.3354 -DE/DX = 0.0 ! ! D47 D(5,4,9,3) 83.1836 -DE/DX = -0.0001 ! ! D48 D(5,4,9,10) -1.5225 -DE/DX = -0.0002 ! ! D49 D(5,4,9,11) 114.2024 -DE/DX = 0.0 ! ! D50 D(5,4,9,12) -123.1161 -DE/DX = -0.0001 ! ! D51 D(6,4,9,2) -95.546 -DE/DX = 0.0001 ! ! D52 D(6,4,9,3) -153.6978 -DE/DX = -0.0001 ! ! D53 D(6,4,9,10) 121.596 -DE/DX = -0.0001 ! ! D54 D(6,4,9,11) -122.6791 -DE/DX = 0.0001 ! ! D55 D(6,4,9,12) 0.0025 -DE/DX = 0.0 ! ! D56 D(14,4,9,2) -119.265 -DE/DX = 0.0001 ! ! D57 D(14,4,9,3) -177.4168 -DE/DX = 0.0 ! ! D58 D(14,4,9,10) 97.877 -DE/DX = -0.0001 ! ! D59 D(14,4,9,11) -146.3981 -DE/DX = 0.0001 ! ! D60 D(14,4,9,12) -23.7165 -DE/DX = 0.0001 ! ! D61 D(1,4,14,7) 153.701 -DE/DX = 0.0001 ! ! D62 D(1,4,14,8) 95.5475 -DE/DX = -0.0001 ! ! D63 D(1,4,14,12) 0.0025 -DE/DX = 0.0 ! ! D64 D(1,4,14,15) 122.6846 -DE/DX = -0.0001 ! ! D65 D(1,4,14,16) -121.5992 -DE/DX = 0.0001 ! ! D66 D(5,4,14,7) -83.1856 -DE/DX = 0.0001 ! ! D67 D(5,4,14,8) -141.339 -DE/DX = 0.0 ! ! D68 D(5,4,14,12) 123.116 -DE/DX = 0.0001 ! ! D69 D(5,4,14,15) -114.202 -DE/DX = 0.0 ! ! D70 D(5,4,14,16) 1.5143 -DE/DX = 0.0002 ! ! D71 D(9,4,14,7) 177.417 -DE/DX = 0.0 ! ! D72 D(9,4,14,8) 119.2636 -DE/DX = -0.0001 ! ! D73 D(9,4,14,12) 23.7185 -DE/DX = -0.0001 ! ! D74 D(9,4,14,15) 146.4006 -DE/DX = -0.0001 ! ! D75 D(9,4,14,16) -97.8831 -DE/DX = 0.0001 ! ! D76 D(4,6,12,1) 23.7185 -DE/DX = -0.0001 ! ! D77 D(4,6,12,9) 0.0025 -DE/DX = 0.0 ! ! D78 D(4,6,12,13) 123.116 -DE/DX = 0.0001 ! ! D79 D(7,6,12,1) 146.4006 -DE/DX = -0.0001 ! ! D80 D(7,6,12,9) 122.6846 -DE/DX = -0.0001 ! ! D81 D(7,6,12,13) -114.202 -DE/DX = 0.0 ! ! D82 D(8,6,12,1) -97.8831 -DE/DX = 0.0001 ! ! D83 D(8,6,12,9) -121.5991 -DE/DX = 0.0001 ! ! D84 D(8,6,12,13) 1.5143 -DE/DX = 0.0002 ! ! D85 D(15,6,12,1) 177.417 -DE/DX = 0.0 ! ! D86 D(15,6,12,9) 153.701 -DE/DX = 0.0001 ! ! D87 D(15,6,12,13) -83.1856 -DE/DX = 0.0001 ! ! D88 D(16,6,12,1) 119.2636 -DE/DX = -0.0001 ! ! D89 D(16,6,12,9) 95.5476 -DE/DX = -0.0001 ! ! D90 D(16,6,12,13) -141.339 -DE/DX = 0.0 ! ! D91 D(2,9,12,6) 46.736 -DE/DX = 0.0004 ! ! D92 D(2,9,12,13) -69.2233 -DE/DX = 0.0003 ! ! D93 D(2,9,12,14) 95.1013 -DE/DX = 0.0 ! ! D94 D(3,9,12,6) 22.7276 -DE/DX = 0.0002 ! ! D95 D(3,9,12,13) -93.2317 -DE/DX = 0.0001 ! ! D96 D(3,9,12,14) 71.093 -DE/DX = -0.0002 ! ! D97 D(4,9,12,6) -0.0013 -DE/DX = 0.0 ! ! D98 D(4,9,12,13) -115.9605 -DE/DX = -0.0001 ! ! D99 D(4,9,12,14) 48.3641 -DE/DX = -0.0004 ! ! D100 D(10,9,12,6) -76.3796 -DE/DX = -0.0003 ! ! D101 D(10,9,12,13) 167.6611 -DE/DX = -0.0004 ! ! D102 D(10,9,12,14) -28.0143 -DE/DX = -0.0007 ! ! D103 D(11,9,12,6) 130.3638 -DE/DX = 0.0006 ! ! D104 D(11,9,12,13) 14.4045 -DE/DX = 0.0005 ! ! D105 D(11,9,12,14) 178.7291 -DE/DX = 0.0002 ! ! D106 D(1,12,14,4) -0.0012 -DE/DX = 0.0 ! ! D107 D(1,12,14,7) -22.729 -DE/DX = -0.0002 ! ! D108 D(1,12,14,8) -46.7367 -DE/DX = -0.0004 ! ! D109 D(1,12,14,15) -130.3545 -DE/DX = -0.0006 ! ! D110 D(1,12,14,16) 76.3607 -DE/DX = 0.0003 ! ! D111 D(9,12,14,4) -48.3624 -DE/DX = 0.0004 ! ! D112 D(9,12,14,7) -71.0902 -DE/DX = 0.0002 ! ! D113 D(9,12,14,8) -95.0979 -DE/DX = 0.0 ! ! D114 D(9,12,14,15) -178.7156 -DE/DX = -0.0002 ! ! D115 D(9,12,14,16) 27.9996 -DE/DX = 0.0007 ! ! D116 D(13,12,14,4) 115.962 -DE/DX = 0.0001 ! ! D117 D(13,12,14,7) 93.2342 -DE/DX = -0.0001 ! ! D118 D(13,12,14,8) 69.2265 -DE/DX = -0.0003 ! ! D119 D(13,12,14,15) -14.3912 -DE/DX = -0.0005 ! ! D120 D(13,12,14,16) -167.6761 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-271|Freq|RHF|3-21G|C6H10|KM1710|29-Nov-2012|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requ ired||0,1|C,1.0639476729,-1.207048612,0.2832247253|H,0.8597356674,-1.2 742987884,1.334368604|H,1.3654966371,-2.1279390664,-0.1805113068|C,1.4 482631037,0.0012928515,-0.2647990203|H,1.8394714884,0.0016266237,-1.26 71503853|C,1.0619892364,1.2088734068,0.2832576454|H,1.3618015366,2.130 3234026,-0.1804879202|H,0.8574203015,1.2757528247,1.3343505355|C,-1.06 18557009,-1.2088847257,-0.2832473398|H,-0.8575272679,-1.2757598398,-1. 3343925541|H,-1.3618084459,-2.1303056967,0.1804701715|C,-1.448264456,- 0.0012221133,0.2648006576|H,-1.8394728304,-0.0015864829,1.2671520245|C ,-1.0640836894,1.2070371331,-0.2832315475|H,-1.3654923202,2.1279567448 ,0.1805327664|H,-0.8596309333,1.274292338,-1.3343230563||Version=EM64W -G09RevC.01|State=1-A|HF=-231.6151803|RMSD=1.013e-009|RMSF=3.261e-003| ZeroPoint=0.1513795|Thermal=0.1570207|Dipole=0.,0.0000161,0.|DipoleDer iv=0.0585194,-0.0438157,-0.0597271,0.0176854,0.0474395,0.1047622,0.105 9016,-0.0920124,0.0981745,0.0477163,-0.0033469,0.0295171,0.0142879,0.0 252213,-0.0215799,-0.0142629,0.0279044,-0.0914847,0.0576138,0.1178322, 0.0011054,0.06999,-0.0592552,-0.0255206,0.0256501,-0.0322686,0.0291072 ,-0.4457701,-0.0001622,0.0157634,-0.0002124,-0.0653688,0.0000314,-0.38 74184,-0.0003638,0.0161208,0.1177621,0.0000504,0.0423676,0.0000459,0.0 388725,0.0000359,0.1530394,0.0001314,-0.0877106,0.0582089,0.0435436,-0 .0596806,-0.0176384,0.0474607,-0.1048562,0.105596,0.0920786,0.0981214, 0.0581379,-0.1175227,0.0010912,-0.0697655,-0.0595793,0.0255187,0.02563 47,0.0323266,0.0291129,0.0478116,0.003406,0.0295631,-0.014253,0.025209 4,0.0216311,-0.0141404,-0.0278832,-0.0914414,0.058474,0.043836,-0.0595 447,-0.0176683,0.0474851,-0.1048666,0.1057416,0.0921948,0.0981742,0.04 77352,0.0033854,0.0294798,-0.0142486,0.0252025,0.0216333,-0.0142148,-0 .0279267,-0.0914848,0.057939,-0.1176291,0.0010588,-0.0697874,-0.059581 5,0.0255207,0.0255927,0.0323113,0.0291084,-0.4457696,-0.0004974,0.0157 635,-0.000439,-0.0653693,-0.0000057,-0.3874185,-0.0003092,0.0161208,0. 1177621,0.0000855,0.0423675,0.0000877,0.0388726,0.0000401,0.1530394,0. 0001363,-0.0877106,0.0582538,-0.0435237,-0.0598631,0.017655,0.0474155, 0.1047516,0.1057557,-0.0918965,0.0981217,0.057813,0.1177261,0.0011378, 0.0699684,-0.0592533,-0.0255185,0.0256921,-0.0322839,0.0291117,0.04779 27,-0.0033675,0.0296005,0.0142925,0.0252282,-0.0215774,-0.0141884,0.02 78611,-0.0914413|Polar=68.6896124,-0.0049164,74.3782206,-1.4477222,-0. 0010194,50.9565819|PolarDeriv=11.4893731,-0.3399642,3.3248086,8.613969 ,-0.7248076,2.1608641,-1.2028181,5.9013404,0.3691492,0.5165478,4.57004 18,-0.7737227,3.7546649,-4.0451228,3.5639168,3.3181931,-0.6372311,-1.5 940974,-1.5938781,-0.755235,-0.4017648,0.3466509,0.1654665,-0.226368,0 .0653813,0.6373831,-1.7062041,-0.1328793,1.5641788,-0.3803266,-0.18337 1,-0.1566866,1.0188997,0.5675308,-2.1550462,6.8583679,0.8770253,-2.323 7635,1.6945431,-1.6481033,0.5269239,-0.2949564,-1.2867157,3.2888915,-7 .8251623,0.429639,-1.2071315,-0.6502279,-1.2223531,1.0790629,-2.101915 2,0.6795175,-2.2041171,-0.559576,4.3026893,0.0087738,-1.4345674,-3.905 0076,0.0007998,-1.836644,0.0017558,-8.9549884,-0.0266236,-0.0006873,-5 .6326457,-0.0029632,-1.1939334,0.0005017,-2.3448183,-1.459767,-0.00280 76,2.9850031,2.4169227,0.0012671,0.5153186,-2.0839367,-0.000692,0.9892 84,0.0006173,0.8137725,0.0013254,-0.0009338,-1.2199216,0.0008958,-2.23 10999,-0.0016367,-0.1550336,3.8100972,0.0030851,-6.520953,11.4419578,0 .3501252,3.3201722,8.6069271,0.7335604,2.1590601,1.2211745,5.9027765,- 0.3326362,-0.5069538,4.5718342,0.778798,3.739549,4.0464415,3.5814833,3 .3169326,0.6453117,-1.5924491,0.868942,2.3150292,1.6882931,-1.6456351, -0.5280638,-0.2963272,1.2755074,3.280247,7.8393446,-0.4305487,-1.20878 2,0.6497384,-1.2164399,-1.0776791,-2.1057749,0.6751993,2.2051791,-0.55 95244,-1.5923566,0.7509567,-0.4017235,0.3471201,-0.1682497,-0.2278171, -0.0704086,0.6349164,1.7078509,0.1306948,1.5635489,0.3799124,-0.183265 4,0.1540689,1.0191792,0.5620529,2.1555592,6.8575933,-11.4861037,-0.343 6997,-3.3265826,-8.6136027,-0.7318366,-2.1595505,-1.2021909,-5.9045643 ,0.3431887,0.5094889,-4.5703794,-0.7776816,-3.7406703,-4.0454811,-3.57 79026,-3.3171563,-0.6431753,1.5940559,1.5963729,-0.7520581,0.4021045,- 0.346726,0.1675797,0.227034,0.0703475,-0.6356076,-1.70763,-0.130771,-1 .5641021,-0.3798589,0.1839129,-0.1546035,-1.0193861,-0.5638003,-2.1559 404,-6.8584623,-0.866763,-2.3166834,-1.6890328,1.6463976,0.5276451,0.2 961041,-1.2768651,-3.2815911,-7.8395703,0.4303479,1.2086903,-0.6496784 ,1.2185901,1.0774796,2.1055831,-0.6756665,-2.205236,0.5594743,-4.30264 58,-0.0167669,1.4345709,3.9050118,-0.0022025,1.8366463,-0.036759,8.954 9698,0.0066161,-0.0035304,5.6326414,0.0005068,1.1939342,-0.001341,2.34 48165,1.4597698,-0.0000575,-2.9850035,-2.4169231,-0.0006598,-0.5153167 ,2.083937,0.0008147,-0.9892835,-0.0007955,-0.813771,-0.0024403,0.00062 39,1.2199215,-0.0009008,2.2310997,0.0020214,0.1550344,-3.8100968,-0.00 3621,6.5209529,-11.4452827,0.3464502,-3.3183948,-8.6073008,0.7265444,- 2.1603769,1.221872,-5.8995288,-0.3585772,-0.5139979,-4.5714902,0.77483 77,-3.753548,4.0460919,-3.5674946,-3.3179746,0.6393662,1.5924899,-0.87 91962,2.3221018,-1.6938084,1.6473418,-0.5273442,0.2951796,1.2853489,-3 .2875519,7.8249412,-0.4298416,1.207223,0.6502887,1.2202037,-1.079267,2 .1021067,-0.6790501,2.2040616,0.5596272,1.589866,0.7541266,0.4013798,- 0.3470431,-0.1661382,0.2271514,-0.0654516,-0.6366939,1.7064278,0.13280 13,-1.5636273,0.3803824,0.1827267,0.15615,-1.0186944,-0.5657816,2.1546 694,-6.8574988|HyperPolar=0.0000023,0.0004283,-0.0000034,0.0054322,-0. 0000015,0.0027788,0.0000052,0.0000075,-0.0034399,0.0000001|PG=C01 [X(C 6H10)]|NImag=1||0.12063641,-0.05428421,0.77237851,-0.16898645,-0.02803 984,0.69101918,-0.04036288,0.00615577,0.05900401,0.05550766,-0.0027529 3,-0.06965415,0.01226149,0.00523115,0.06650119,0.07189727,0.02132942,- 0.36318502,-0.07263774,-0.01991740,0.38262562,-0.06174924,0.08686273,0 .04786841,-0.00016556,0.00431960,0.00218676,0.06525790,0.07059020,-0.2 8968375,-0.11171256,-0.00169933,0.00471181,0.00258117,-0.07904740,0.30 960369,0.04933680,-0.11351362,-0.12539786,0.01021769,-0.03011094,-0.01 045436,-0.04950991,0.12334402,0.12358230,-0.08744914,-0.06937126,0.056 09481,-0.00143890,-0.00674662,0.00318081,0.00806430,0.01298592,-0.0062 2000,0.30699105,0.02695870,-0.30855657,0.10792267,-0.01502160,0.002467 35,-0.00708987,-0.02300258,-0.02208865,0.01113564,-0.00040924,0.740279 96,0.05307650,0.11687846,-0.18208785,0.01619299,0.03549129,-0.01077585 ,-0.00654784,-0.01851241,0.00941834,-0.22229692,-0.00008392,0.68035737 ,0.00153561,0.00000840,0.01055934,0.00649703,-0.00084017,0.00170720,-0 .00447628,-0.00044342,-0.00237005,-0.08867811,-0.00001678,0.10218800,0 .08061912,-0.01160967,0.00180374,0.03548345,-0.00258640,-0.00469062,0. 00162092,0.00064650,0.00116543,-0.00032620,-0.00001714,-0.07138743,0.0 0008895,0.00000615,0.07429366,0.00547531,-0.00291361,-0.01208317,0.003 41588,0.00224689,0.00138341,-0.00244349,0.00033278,0.00035415,0.109190 35,0.00009106,-0.31960760,-0.12257312,-0.00010312,0.33951776,0.0839814 8,0.04200295,-0.01115704,-0.01224447,-0.00040683,-0.00387991,-0.001264 31,-0.00303891,-0.00006008,-0.08753372,-0.02652183,0.05331002,0.001515 56,0.01161173,0.00547223,0.12052231,-0.04172358,-0.07890870,-0.0097104 7,0.00687076,0.00140977,0.00093512,0.00151971,-0.00353833,0.00443155,0 .06978834,-0.30870404,-0.11689315,-0.00000735,0.00182481,0.00292375,0. 05306555,0.77277340,-0.01117905,0.00968599,0.01779229,-0.00054398,0.00 058503,0.00119108,0.00443020,0.00404465,0.00004755,0.05630677,-0.10792 432,-0.18215907,0.01062074,-0.03546770,-0.01208554,-0.16909986,0.02783 967,0.69104755,-0.00125832,-0.00151714,0.00443872,0.00020036,-0.000287 59,0.00064221,0.00041394,0.00050517,0.00042696,0.00805005,0.02304882,- 0.00657535,-0.00448152,-0.00065561,-0.00244513,-0.06146333,-0.08642945 ,0.04765498,0.06495580,0.00304331,-0.00353393,-0.00403601,-0.00007174, 0.00022063,-0.00002098,-0.00050339,-0.00119416,0.00071394,-0.01292961, -0.02207212,0.01850200,0.00043310,0.00116491,-0.00033723,-0.07016384,- 0.28997949,0.11180193,0.07859074,0.30990196,-0.00004986,-0.00443171,0. 00004815,0.00011951,-0.00050598,0.00053997,0.00042788,-0.00071349,0.00 085437,-0.00619636,-0.01115062,0.00942195,-0.00237291,0.00032200,0.000 35357,0.04912554,0.11361052,-0.12540484,-0.04928153,-0.12343837,0.1235 8499,-0.01223844,-0.00689390,-0.00054550,0.00205593,0.00005937,-0.0005 8463,0.00020044,0.00007200,0.00011878,-0.00147432,0.01501370,0.0162513 3,0.00649847,0.00260423,0.00342192,-0.04039031,-0.00609839,0.05910323, -0.00016014,0.00168996,0.01015889,0.05555544,0.00038202,0.00139867,-0. 00058658,-0.00005440,-0.00046174,0.00083646,0.00028726,0.00022127,0.00 050599,0.00674927,0.00250809,-0.03546244,0.00085935,-0.00468450,-0.002 24138,0.00280769,-0.06966481,-0.01215165,-0.00433656,0.00470685,0.0301 2644,-0.00525313,0.06648502,-0.00388194,-0.00094268,0.00119021,-0.0005 8247,-0.00083754,0.00024394,0.00064191,0.00002228,0.00053976,0.0031729 2,0.00709889,-0.01077606,0.00171348,-0.00161826,0.00138468,0.07200302, -0.02120223,-0.36316754,0.00219582,-0.00257742,-0.01045280,-0.07275065 ,0.01978687,0.38260419,0.11032805,0.05448246,-0.00003636,-0.01702937,0 .00094698,-0.00457581,-0.01163794,-0.00084426,-0.00545395,-0.02002132, -0.11259105,0.00153573,0.00072611,-0.00028843,0.00001204,-0.07887914,0 .04908272,0.00703333,0.00526781,-0.00026184,0.00324924,0.00816141,0.00 011557,0.00255037,0.12045027,-0.05421123,-0.04619850,0.00175724,0.0075 6622,-0.00070746,0.00175188,0.01111252,0.00071150,0.00497654,-0.000569 96,0.05053894,-0.00492998,0.00001735,0.00057310,0.00009554,0.04908131, -0.03073798,-0.00134992,-0.00402130,0.00047217,-0.00198173,-0.00597323 ,0.00009335,-0.00225965,0.05315785,0.77256363,-0.00003440,-0.00175771, -0.02622034,-0.01272709,-0.00005431,-0.00322769,0.00463259,-0.00037536 ,0.00157747,0.00309317,0.00499637,0.00131198,0.00094782,-0.00008024,-0 .00017168,0.00702846,-0.00134688,-0.00058998,0.00000172,0.00016118,0.0 0000386,-0.00022127,0.00004387,0.00002045,-0.16903378,0.02774871,0.691 02020,-0.01701457,-0.00759422,-0.01272732,-0.00133320,-0.00007711,-0.0 0011925,0.00149679,0.00030501,0.00061028,0.00054004,0.01227735,-0.0024 6160,-0.00019071,-0.00023435,0.00036924,0.00816030,-0.00597228,-0.0002 2158,-0.00068935,0.00003544,-0.00038910,-0.00101394,0.00006815,-0.0002 4519,-0.04035710,-0.00610618,0.05902509,0.05552586,-0.00097515,-0.0007 2223,0.00003231,0.00007501,-0.00011852,-0.00014984,0.00052655,-0.00008 119,0.00028795,-0.00130870,0.00024894,-0.00120671,0.00004647,0.0000619 4,0.00010692,0.00011530,0.00009384,0.00004377,0.00001190,-0.00001897,- 0.00000579,0.00006812,0.00002744,0.00007792,0.00280225,-0.06965930,-0. 01215333,-0.00524871,0.06648223,-0.00457280,-0.00175976,-0.00322773,-0 .00011951,0.00014962,0.00035482,-0.00012239,0.00054006,0.00027789,0.00 079611,0.00361821,0.00100762,-0.00052914,-0.00013934,0.00017574,0.0025 4909,-0.00225822,0.00002061,-0.00026878,0.00004202,-0.00012417,-0.0002 4505,0.00007790,-0.00005358,0.07193422,-0.02119890,-0.36318559,-0.0726 7229,0.01978515,0.38262631,-0.01162011,-0.01113398,0.00463171,0.001498 22,-0.00052381,-0.00012146,0.00054576,0.00035886,0.00083629,-0.0005568 2,0.00611312,-0.00196552,-0.00004559,0.00026304,0.00005845,0.00526785, -0.00402331,0.00000220,-0.00066527,0.00000439,-0.00022566,-0.00068964, 0.00001181,-0.00026906,-0.06147709,-0.08646821,0.04767301,-0.00016101, -0.00432809,0.00219115,0.06498469,0.00082300,0.00069376,0.00038337,-0. 00030229,-0.00008261,-0.00054028,-0.00035833,0.00023197,-0.00001254,-0 .00002513,-0.00050813,-0.00065413,-0.00000305,0.00002115,0.00001906,-0 .00026237,0.00047280,0.00016133,0.00000450,-0.00002278,-0.00000742,0.0 0003566,-0.00001899,0.00004214,-0.07019572,-0.28996038,0.11179200,0.00 169068,0.00470670,-0.00257708,0.07862448,0.30988183,-0.00544530,-0.004 98600,0.00157738,0.00061077,-0.00028690,0.00027788,0.00083626,0.000013 99,0.00011656,-0.00044867,0.00342979,-0.00084260,-0.00012106,0.0000019 3,0.00015361,0.00324925,-0.00198253,0.00000386,-0.00022558,-0.00000745 ,-0.00010676,-0.00038925,-0.00000581,-0.00012427,0.04913861,0.11359560 ,-0.12539331,0.01016552,0.03012890,-0.01045380,-0.04929451,-0.12342585 ,0.12357732,-0.02021721,0.00044728,0.00310183,0.00055905,0.00130922,0. 00080240,-0.00054627,0.00002507,-0.00044272,-0.01662013,0.00008546,0.0 0011370,0.00032310,0.00000117,-0.00024521,-0.02001129,-0.00056022,0.00 308886,-0.00055448,-0.00002546,-0.00044782,0.00053597,-0.00130938,0.00 079657,-0.08752330,0.06975319,0.05628316,-0.00147661,0.00673972,0.0031 6865,0.00804686,-0.01293358,-0.00620095,0.30699094,0.11246842,0.050734 81,-0.00499002,-0.01227677,0.00022998,-0.00361684,-0.00611315,-0.00051 862,-0.00343055,0.00008060,-0.11244305,-0.00000158,-0.00000043,-0.0007 2446,-0.00000064,-0.11257393,0.05053281,0.00500218,0.00611129,-0.00050 737,0.00342860,0.01227690,0.00024934,0.00361973,-0.02657671,-0.3084780 0,-0.10782791,0.01501443,0.00250564,0.00709564,0.02305493,-0.02207136, -0.01114703,-0.00033718,0.74028012,0.00152946,0.00493363,0.00131198,-0 .00246393,0.00120242,0.00100757,-0.00196678,0.00065073,-0.00084265,0.0 0011370,-0.00000055,0.00276207,0.00008177,0.00000004,0.00049444,0.0015 3399,-0.00492573,0.00130868,-0.00196323,-0.00065473,-0.00084196,-0.002 46371,-0.00120711,0.00100865,0.05327844,-0.11678891,-0.18209238,0.0162 5477,-0.03546291,-0.01077642,-0.00657944,0.01850040,0.00941849,-0.2222 9673,-0.00029995,0.68035729,0.00072564,-0.00001710,0.00094768,-0.00019 103,-0.00004690,-0.00052938,-0.00004514,0.00000293,-0.00012106,0.00032 310,0.00000224,0.00008177,-0.00033486,-0.00000023,-0.00014942,0.000728 82,0.00001569,0.00094817,-0.00004576,-0.00000303,-0.00012114,-0.000190 66,0.00004647,-0.00052929,0.00151551,-0.00000912,0.01062081,0.00649106 ,0.00085951,0.00171002,-0.00447591,0.00043370,-0.00237061,-0.08867812, -0.00001525,0.10218799,0.08061913,0.00028869,0.00057357,0.00008190,0.0 0023390,0.00006227,0.00013842,-0.00026316,0.00002070,-0.00000214,0.000 00065,-0.00072446,0.00000008,-0.00000021,-0.00007849,-0.00000016,-0.00 028824,0.00057322,-0.00007987,0.00026308,0.00002122,0.00000199,-0.0002 3412,0.00006196,-0.00013929,0.01160906,0.00182449,-0.03546482,0.002605 71,-0.00468457,-0.00161808,-0.00065623,0.00116506,0.00032211,-0.000015 03,-0.07138742,0.00009314,0.00000728,0.07429367,0.00001221,-0.00009550 ,-0.00017168,0.00036943,-0.00010628,0.00017574,0.00005848,-0.00001897, 0.00015360,-0.00024522,0.00000019,0.00049444,-0.00014942,-0.00000010,- 0.00002694,0.00001338,0.00009459,-0.00017152,0.00005808,0.00001906,0.0 0015349,0.00036910,0.00010698,0.00017560,0.00547049,0.00292338,-0.0120 8383,0.00341982,-0.00224109,0.00138333,-0.00244292,-0.00033700,0.00035 415,0.10919034,0.00010316,-0.31960757,-0.12257311,-0.00011463,0.339517 74,-0.07870889,-0.04916458,0.00702514,0.00815012,-0.00010139,0.0025451 7,0.00526041,0.00027060,0.00324582,-0.02020712,0.11245132,0.00152773,0 .00072835,0.00028851,0.00001355,0.11027100,-0.05419503,-0.00005769,-0. 01161154,0.00082112,-0.00544224,-0.01701662,-0.00097589,-0.00457456,0. 08398148,-0.04172046,-0.01117468,-0.01223322,0.00038326,-0.00387828,-0 .00126695,0.00304285,-0.00005234,-0.08745941,0.02690418,0.05310791,0.0 0153567,-0.01161234,0.00547706,0.12070819,-0.04916598,-0.03090828,0.00 135845,0.00598625,0.00010397,0.00226263,0.00403161,0.00048020,0.001988 16,0.00043758,0.05072863,0.00492938,-0.00001544,0.00057370,-0.00009455 ,0.05446607,-0.04614938,-0.00176051,-0.01112194,0.00069164,-0.00498109 ,-0.00759434,-0.00072204,-0.00176026,0.04200606,-0.07890868,0.00968917 ,-0.00689439,0.00139855,-0.00094184,-0.00151587,-0.00353552,-0.0044317 2,-0.06940606,-0.30878280,0.11698273,0.00000664,0.00180404,-0.00291398 ,-0.05419210,0.77258854,0.00702999,0.00136149,-0.00058993,-0.00022138, -0.00004415,0.00002066,0.00000256,-0.00016132,0.00000390,0.00309753,-0 .00499581,0.00130867,0.00094803,0.00008153,-0.00017152,-0.00005964,0.0 0175999,-0.02618303,0.00462667,0.00038451,0.00157593,-0.01271412,0.000 03210,-0.00322615,-0.01116140,-0.00970730,0.01779228,-0.00054310,-0.00 058597,0.00119105,0.00443718,-0.00403703,0.00004738,0.05611825,0.10801 910,-0.18215450,0.01055926,0.03548633,-0.01208488,-0.16905247,-0.02813 095,0.69104644,0.00526037,0.00402960,0.00000208,-0.00068927,-0.0000130 6,-0.00026871,-0.00066526,-0.00000561,-0.00022559,-0.00054393,-0.00611 131,-0.00196448,-0.00004531,-0.00026319,0.00005811,-0.01162934,0.01110 049,0.00462756,0.00054476,-0.00035763,0.00083564,0.00149554,0.00052680 ,-0.00012216,-0.00125568,0.00152100,0.00443175,0.00019974,0.00028754,0 .00064218,0.00041394,-0.00050239,0.00042819,0.00806749,-0.02299646,-0. 00654375,-0.00448189,0.00064587,-0.00244570,-0.06173537,0.08682401,0.0 4785042,0.06522891,0.00027007,0.00047957,-0.00016116,-0.00003659,-0.00 001905,-0.00004248,-0.00000550,-0.00002280,0.00000706,0.00002541,-0.00 051785,0.00065133,0.00000292,0.00002077,-0.00001897,-0.00084236,0.0007 0936,-0.00037651,0.00035816,0.00023210,0.00001367,0.00030424,-0.000081 23,0.00054001,-0.00303936,-0.00353675,0.00404362,0.00007170,0.00022124 ,0.00002209,0.00050617,-0.00119416,-0.00071324,0.01298197,-0.02208941, -0.01851401,-0.00044284,0.00116528,0.00033301,0.07055837,-0.28970288,- 0.11172253,-0.07901373,0.30962385,0.00324581,0.00198737,0.00000390,-0. 00038911,0.00000511,-0.00012418,-0.00022567,0.00000704,-0.00010676,-0. 00044187,-0.00342936,-0.00084201,-0.00012114,-0.00000220,0.00015349,-0 .00545088,0.00497163,0.00157602,0.00083567,-0.00001222,0.00011621,0.00 060942,0.00028807,0.00027804,-0.00005760,0.00443154,0.00004833,0.00011 863,0.00050618,0.00053998,0.00042666,0.00071419,0.00085437,-0.00621541 ,0.01113924,0.00942180,-0.00237236,-0.00032609,0.00035357,0.04932378,- 0.11352858,-0.12540942,-0.04949697,0.12335658,0.12359002,0.00815124,0. 00598720,-0.00022107,-0.00101370,-0.00006992,-0.00024492,-0.00068955,- 0.00003682,-0.00038926,0.00055497,-0.01227632,-0.00246604,-0.00019098, 0.00023368,0.00036929,-0.01703142,0.00756634,-0.01271389,0.00149698,-0 .00030152,0.00060991,-0.00132914,0.00007499,-0.00011875,-0.01224969,0. 00687026,-0.00054638,0.00205593,-0.00005500,-0.00058318,0.00020107,-0. 00007204,0.00011966,-0.00143660,-0.01502086,0.01618955,0.00650443,-0.0 0258492,0.00341798,-0.04039610,0.00614790,0.05908222,-0.00016471,-0.00 169861,0.01021105,0.05553727,-0.00010166,0.00010348,-0.00004425,-0.000 06995,0.00002721,-0.00007832,-0.00001296,-0.00001907,0.00000514,0.0013 0989,0.00023038,0.00120282,-0.00004689,0.00006229,-0.00010634,0.000947 72,-0.00070727,-0.00005408,-0.00052406,-0.00008265,-0.00028702,-0.0000 7708,-0.00011870,0.00014949,-0.00040559,0.00140988,0.00058563,0.000058 77,-0.00046174,-0.00083748,-0.00028731,0.00022066,-0.00050579,-0.00675 616,0.00246980,0.03549081,-0.00083999,-0.00469054,0.00224719,-0.002758 44,-0.06965970,0.01226003,0.00432808,0.00471198,-0.03010848,0.00523563 ,0.06650400,0.00254645,0.00226407,0.00002049,-0.00024506,-0.00007834,- 0.00005358,-0.00026899,-0.00004261,-0.00012427,0.00080287,-0.00361836, 0.00100860,-0.00052953,0.00013837,0.00017560,-0.00457758,0.00175238,-0 .00322611,-0.00012124,-0.00054023,0.00027802,-0.00011849,-0.00014970,0 .00035488,-0.00388358,0.00093596,0.00119024,-0.00058392,0.00083652,0.0 0024393,0.00064194,-0.00002118,0.00053975,0.00318508,-0.00709312,-0.01 077547,0.00171066,0.00162110,0.00138476,0.07196612,0.02133295,-0.36316 688,0.00219144,0.00258153,-0.01045336,-0.07271616,-0.01991934,0.382603 40||0.01095258,0.00001191,0.00291803,0.00000129,0.00000131,-0.00000143 ,-0.00000058,0.00000077,-0.00000199,0.00000050,0.00000055,0.00000748,- 0.00000009,0.00000002,0.00000115,0.01087883,0.00000642,0.00289746,-0.0 0000060,-0.00000074,-0.00000188,0.00000114,-0.00000139,-0.00000133,-0. 01095261,-0.00000695,-0.00291799,-0.00000128,0.00000131,0.00000141,0.0 0000058,0.00000075,0.00000200,-0.00000051,0.00000048,-0.00000749,0.000 00010,0.00000001,-0.00000114,-0.01087881,-0.00001232,-0.00289749,0.000 00060,-0.00000075,0.00000188,-0.00000114,-0.00000138,0.00000134|||@ AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 14:36:38 2012.