Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13560. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1,13=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; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.02464 0.71302 -0.70039 C -1.13196 1.36314 0.11173 C -0.69464 0.7718 1.42629 C -0.6943 -0.76848 1.42814 C -1.13075 -1.36324 0.11484 C -2.02388 -0.71586 -0.69883 H -2.59684 1.23815 -1.45872 H -0.96079 2.43601 0.01849 H 0.30494 1.16215 1.70512 H 0.30535 -1.15766 1.70833 H -0.95798 -2.43605 0.02383 H -2.59533 -1.24326 -1.45616 C 0.64174 0.68933 -1.0018 O 1.69978 1.16475 -0.19573 C 2.38013 0.00005 0.34603 C 0.64191 -0.69 -1.0015 H 3.4132 -0.00003 -0.02635 H 2.26344 0.00031 1.43711 O 1.69972 -1.16501 -0.19497 H -1.39025 -1.13847 2.21087 H -1.39039 1.14334 2.20848 H 0.31352 1.43661 -1.69652 H 0.31356 -1.43751 -1.69583 Add virtual bond connecting atoms C13 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms O14 and H9 Dist= 4.46D+00. Add virtual bond connecting atoms C16 and C5 Dist= 4.16D+00. Add virtual bond connecting atoms H18 and H9 Dist= 4.33D+00. Add virtual bond connecting atoms H18 and H10 Dist= 4.33D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3708 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4289 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0855 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5063 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.2 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5403 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1087 calculate D2E/DX2 analytically ! ! R9 R(3,21) 1.1108 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5063 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1087 calculate D2E/DX2 analytically ! ! R12 R(4,20) 1.1108 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3707 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(5,16) 2.2004 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0855 calculate D2E/DX2 analytically ! ! R17 R(9,14) 2.3577 calculate D2E/DX2 analytically ! ! R18 R(9,18) 2.2929 calculate D2E/DX2 analytically ! ! R19 R(10,18) 2.291 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.4125 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.3793 calculate D2E/DX2 analytically ! ! R22 R(13,22) 1.0718 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.4536 calculate D2E/DX2 analytically ! ! R24 R(15,17) 1.0981 calculate D2E/DX2 analytically ! ! R25 R(15,18) 1.0973 calculate D2E/DX2 analytically ! ! R26 R(15,19) 1.4536 calculate D2E/DX2 analytically ! ! R27 R(16,19) 1.4125 calculate D2E/DX2 analytically ! ! R28 R(16,23) 1.0718 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.2467 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.8529 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.0011 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.3261 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.2113 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 94.5832 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 114.5378 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 95.0145 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 97.5566 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.1839 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 110.0599 calculate D2E/DX2 analytically ! ! A12 A(2,3,21) 107.5395 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 110.5838 calculate D2E/DX2 analytically ! ! A14 A(4,3,21) 109.4974 calculate D2E/DX2 analytically ! ! A15 A(9,3,21) 105.6541 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 113.1872 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 110.5802 calculate D2E/DX2 analytically ! ! A18 A(3,4,20) 109.499 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 110.0584 calculate D2E/DX2 analytically ! ! A20 A(5,4,20) 107.536 calculate D2E/DX2 analytically ! ! A21 A(10,4,20) 105.6578 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.3226 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 114.5398 calculate D2E/DX2 analytically ! ! A24 A(4,5,16) 95.0541 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 121.2219 calculate D2E/DX2 analytically ! ! A26 A(6,5,16) 94.5457 calculate D2E/DX2 analytically ! ! A27 A(11,5,16) 97.5293 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.2481 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 119.0013 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 121.851 calculate D2E/DX2 analytically ! ! A31 A(3,9,14) 109.3292 calculate D2E/DX2 analytically ! ! A32 A(3,9,18) 124.2128 calculate D2E/DX2 analytically ! ! A33 A(14,9,18) 53.2014 calculate D2E/DX2 analytically ! ! A34 A(4,10,18) 124.2824 calculate D2E/DX2 analytically ! ! A35 A(2,13,14) 102.238 calculate D2E/DX2 analytically ! ! A36 A(2,13,16) 107.8344 calculate D2E/DX2 analytically ! ! A37 A(2,13,22) 82.3938 calculate D2E/DX2 analytically ! ! A38 A(14,13,16) 109.6555 calculate D2E/DX2 analytically ! ! A39 A(14,13,22) 111.3827 calculate D2E/DX2 analytically ! ! A40 A(16,13,22) 134.2179 calculate D2E/DX2 analytically ! ! A41 A(9,14,13) 90.9496 calculate D2E/DX2 analytically ! ! A42 A(9,14,15) 88.5978 calculate D2E/DX2 analytically ! ! A43 A(13,14,15) 107.0731 calculate D2E/DX2 analytically ! ! A44 A(14,15,17) 108.2998 calculate D2E/DX2 analytically ! ! A45 A(14,15,18) 108.7015 calculate D2E/DX2 analytically ! ! A46 A(14,15,19) 106.5231 calculate D2E/DX2 analytically ! ! A47 A(17,15,18) 115.9268 calculate D2E/DX2 analytically ! ! A48 A(17,15,19) 108.3051 calculate D2E/DX2 analytically ! ! A49 A(18,15,19) 108.6919 calculate D2E/DX2 analytically ! ! A50 A(5,16,13) 107.8167 calculate D2E/DX2 analytically ! ! A51 A(5,16,19) 102.1655 calculate D2E/DX2 analytically ! ! A52 A(5,16,23) 82.4414 calculate D2E/DX2 analytically ! ! A53 A(13,16,19) 109.6643 calculate D2E/DX2 analytically ! ! A54 A(13,16,23) 134.2091 calculate D2E/DX2 analytically ! ! A55 A(19,16,23) 111.3961 calculate D2E/DX2 analytically ! ! A56 A(9,18,10) 60.8062 calculate D2E/DX2 analytically ! ! A57 A(9,18,15) 101.9567 calculate D2E/DX2 analytically ! ! A58 A(10,18,15) 102.0337 calculate D2E/DX2 analytically ! ! A59 A(15,19,16) 107.0693 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -31.7722 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 168.6405 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) 66.9383 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 159.1954 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.3918 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) -102.094 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0123 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -169.3376 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 169.3645 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0145 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 30.2834 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 154.5848 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,21) -90.7906 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -168.8588 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -44.5573 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,21) 70.0672 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) -68.1875 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,9) 56.1139 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,21) 170.7385 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) -173.8594 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,16) -58.3066 calculate D2E/DX2 analytically ! ! D22 D(1,2,13,22) 75.811 calculate D2E/DX2 analytically ! ! D23 D(3,2,13,14) -51.8125 calculate D2E/DX2 analytically ! ! D24 D(3,2,13,16) 63.7403 calculate D2E/DX2 analytically ! ! D25 D(3,2,13,22) -162.1421 calculate D2E/DX2 analytically ! ! D26 D(8,2,13,14) 63.7936 calculate D2E/DX2 analytically ! ! D27 D(8,2,13,16) 179.3464 calculate D2E/DX2 analytically ! ! D28 D(8,2,13,22) -46.536 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.0263 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 124.0396 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,20) -119.9339 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -123.9891 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.0241 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,20) 116.0507 calculate D2E/DX2 analytically ! ! D35 D(21,3,4,5) 119.9877 calculate D2E/DX2 analytically ! ! D36 D(21,3,4,10) -115.999 calculate D2E/DX2 analytically ! ! D37 D(21,3,4,20) 0.0275 calculate D2E/DX2 analytically ! ! D38 D(2,3,9,14) -43.2334 calculate D2E/DX2 analytically ! ! D39 D(2,3,9,18) -101.2873 calculate D2E/DX2 analytically ! ! D40 D(4,3,9,14) 82.5572 calculate D2E/DX2 analytically ! ! D41 D(4,3,9,18) 24.5033 calculate D2E/DX2 analytically ! ! D42 D(21,3,9,14) -159.0511 calculate D2E/DX2 analytically ! ! D43 D(21,3,9,18) 142.895 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,6) -30.3207 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,11) 168.7903 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,16) 68.13 calculate D2E/DX2 analytically ! ! D47 D(10,4,5,6) -154.6187 calculate D2E/DX2 analytically ! ! D48 D(10,4,5,11) 44.4923 calculate D2E/DX2 analytically ! ! D49 D(10,4,5,16) -56.168 calculate D2E/DX2 analytically ! ! D50 D(20,4,5,6) 90.755 calculate D2E/DX2 analytically ! ! D51 D(20,4,5,11) -70.134 calculate D2E/DX2 analytically ! ! D52 D(20,4,5,16) -170.7943 calculate D2E/DX2 analytically ! ! D53 D(3,4,10,18) -24.5869 calculate D2E/DX2 analytically ! ! D54 D(5,4,10,18) 101.2044 calculate D2E/DX2 analytically ! ! D55 D(20,4,10,18) -142.9808 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,1) 31.7674 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,12) -159.2023 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,1) -168.6139 calculate D2E/DX2 analytically ! ! D59 D(11,5,6,12) 0.4164 calculate D2E/DX2 analytically ! ! D60 D(16,5,6,1) -66.9658 calculate D2E/DX2 analytically ! ! D61 D(16,5,6,12) 102.0645 calculate D2E/DX2 analytically ! ! D62 D(4,5,16,13) -63.6058 calculate D2E/DX2 analytically ! ! D63 D(4,5,16,19) 51.9165 calculate D2E/DX2 analytically ! ! D64 D(4,5,16,23) 162.273 calculate D2E/DX2 analytically ! ! D65 D(6,5,16,13) 58.4377 calculate D2E/DX2 analytically ! ! D66 D(6,5,16,19) 173.9601 calculate D2E/DX2 analytically ! ! D67 D(6,5,16,23) -75.6835 calculate D2E/DX2 analytically ! ! D68 D(11,5,16,13) -179.217 calculate D2E/DX2 analytically ! ! D69 D(11,5,16,19) -63.6946 calculate D2E/DX2 analytically ! ! D70 D(11,5,16,23) 46.6618 calculate D2E/DX2 analytically ! ! D71 D(3,9,14,13) 2.2111 calculate D2E/DX2 analytically ! ! D72 D(3,9,14,15) -104.8454 calculate D2E/DX2 analytically ! ! D73 D(18,9,14,13) 121.0096 calculate D2E/DX2 analytically ! ! D74 D(18,9,14,15) 13.9531 calculate D2E/DX2 analytically ! ! D75 D(3,9,18,10) -26.7799 calculate D2E/DX2 analytically ! ! D76 D(3,9,18,15) 70.4469 calculate D2E/DX2 analytically ! ! D77 D(14,9,18,10) -116.2776 calculate D2E/DX2 analytically ! ! D78 D(14,9,18,15) -19.0508 calculate D2E/DX2 analytically ! ! D79 D(4,10,18,9) 26.8228 calculate D2E/DX2 analytically ! ! D80 D(4,10,18,15) -70.2739 calculate D2E/DX2 analytically ! ! D81 D(2,13,14,9) 24.633 calculate D2E/DX2 analytically ! ! D82 D(2,13,14,15) 113.4577 calculate D2E/DX2 analytically ! ! D83 D(16,13,14,9) -89.5876 calculate D2E/DX2 analytically ! ! D84 D(16,13,14,15) -0.7629 calculate D2E/DX2 analytically ! ! D85 D(22,13,14,9) 111.163 calculate D2E/DX2 analytically ! ! D86 D(22,13,14,15) -160.0122 calculate D2E/DX2 analytically ! ! D87 D(2,13,16,5) -0.0713 calculate D2E/DX2 analytically ! ! D88 D(2,13,16,19) -110.5529 calculate D2E/DX2 analytically ! ! D89 D(2,13,16,23) 96.8138 calculate D2E/DX2 analytically ! ! D90 D(14,13,16,5) 110.4995 calculate D2E/DX2 analytically ! ! D91 D(14,13,16,19) 0.0178 calculate D2E/DX2 analytically ! ! D92 D(14,13,16,23) -152.6154 calculate D2E/DX2 analytically ! ! D93 D(22,13,16,5) -96.9087 calculate D2E/DX2 analytically ! ! D94 D(22,13,16,19) 152.6096 calculate D2E/DX2 analytically ! ! D95 D(22,13,16,23) -0.0237 calculate D2E/DX2 analytically ! ! D96 D(9,14,15,17) -151.9473 calculate D2E/DX2 analytically ! ! D97 D(9,14,15,18) -25.2111 calculate D2E/DX2 analytically ! ! D98 D(9,14,15,19) 91.7469 calculate D2E/DX2 analytically ! ! D99 D(13,14,15,17) 117.4898 calculate D2E/DX2 analytically ! ! D100 D(13,14,15,18) -115.774 calculate D2E/DX2 analytically ! ! D101 D(13,14,15,19) 1.184 calculate D2E/DX2 analytically ! ! D102 D(14,15,18,9) 26.588 calculate D2E/DX2 analytically ! ! D103 D(14,15,18,10) 88.901 calculate D2E/DX2 analytically ! ! D104 D(17,15,18,9) 148.8069 calculate D2E/DX2 analytically ! ! D105 D(17,15,18,10) -148.8801 calculate D2E/DX2 analytically ! ! D106 D(19,15,18,9) -88.9747 calculate D2E/DX2 analytically ! ! D107 D(19,15,18,10) -26.6617 calculate D2E/DX2 analytically ! ! D108 D(14,15,19,16) -1.1736 calculate D2E/DX2 analytically ! ! D109 D(17,15,19,16) -117.4758 calculate D2E/DX2 analytically ! ! D110 D(18,15,19,16) 115.7908 calculate D2E/DX2 analytically ! ! D111 D(5,16,19,15) -113.434 calculate D2E/DX2 analytically ! ! D112 D(13,16,19,15) 0.7346 calculate D2E/DX2 analytically ! ! D113 D(23,16,19,15) 160.0091 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.024644 0.713021 -0.700393 2 6 0 -1.131963 1.363137 0.111727 3 6 0 -0.694638 0.771797 1.426286 4 6 0 -0.694301 -0.768480 1.428136 5 6 0 -1.130749 -1.363244 0.114842 6 6 0 -2.023884 -0.715860 -0.698832 7 1 0 -2.596839 1.238149 -1.458719 8 1 0 -0.960787 2.436012 0.018490 9 1 0 0.304938 1.162154 1.705118 10 1 0 0.305351 -1.157663 1.708331 11 1 0 -0.957982 -2.436054 0.023833 12 1 0 -2.595331 -1.243259 -1.456158 13 6 0 0.641743 0.689325 -1.001802 14 8 0 1.699779 1.164750 -0.195732 15 6 0 2.380127 0.000053 0.346034 16 6 0 0.641912 -0.690004 -1.001503 17 1 0 3.413200 -0.000031 -0.026352 18 1 0 2.263441 0.000310 1.437107 19 8 0 1.699717 -1.165007 -0.194971 20 1 0 -1.390251 -1.138472 2.210867 21 1 0 -1.390389 1.143338 2.208477 22 1 0 0.313521 1.436606 -1.696517 23 1 0 0.313555 -1.437509 -1.695825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370791 0.000000 3 C 2.509011 1.506321 0.000000 4 C 2.914669 2.543280 1.540278 0.000000 5 C 2.403026 2.726383 2.543320 1.506311 0.000000 6 C 1.428882 2.403073 2.914815 2.508895 1.370716 7 H 1.085461 2.151229 3.486991 3.997517 3.375316 8 H 2.148786 1.090438 2.195982 3.510966 3.804276 9 H 3.378632 2.154988 1.108728 2.191471 3.311768 10 H 3.838006 3.312016 2.191425 1.108728 2.154960 11 H 3.402785 3.804188 3.510916 2.195996 1.090437 12 H 2.173453 3.375353 3.997695 3.486901 2.151148 13 C 2.683473 2.200001 2.772783 3.132859 2.932859 14 O 3.785508 2.855285 2.918662 3.479360 3.807768 15 C 4.583158 3.774609 3.349136 3.348686 3.773364 16 C 3.028146 2.932798 3.133271 2.773945 2.200410 17 H 5.525660 4.747189 4.424953 4.424660 4.746131 18 H 4.844021 3.891362 3.057048 3.056036 3.889497 19 O 4.201584 3.808410 3.480319 2.919423 2.854263 20 H 3.507979 3.275843 2.179122 1.110814 2.123955 21 H 3.008152 2.124019 1.110826 2.179110 3.276229 22 H 2.642509 2.316154 3.348172 3.954942 3.634019 23 H 3.329090 3.633233 3.955384 3.350001 2.317336 6 7 8 9 10 6 C 0.000000 7 H 2.173444 0.000000 8 H 3.402796 2.508722 0.000000 9 H 3.837880 4.293710 2.463633 0.000000 10 H 3.378603 4.918621 4.168113 2.319819 0.000000 11 H 2.148827 4.287608 4.872070 4.167588 2.463296 12 H 1.085470 2.481410 4.287582 4.918459 4.293632 13 C 3.028515 3.316383 2.580700 2.768469 3.296869 14 O 4.201841 4.479001 2.956452 2.357715 3.311116 15 C 4.582531 5.436930 4.147636 2.739343 2.738769 16 C 2.683048 3.796884 3.658006 3.296944 2.770411 17 H 5.525081 6.301217 5.006803 3.742987 3.742721 18 H 4.843169 5.791405 4.282612 2.292912 2.290978 19 O 3.784285 5.082579 4.482319 3.312314 2.359421 20 H 3.007730 4.535421 4.215198 2.902125 1.768609 21 H 3.508615 3.861714 2.579071 1.768575 2.901773 22 H 3.330458 2.926795 2.358797 3.412700 4.280571 23 H 2.641665 3.960525 4.423459 4.280740 3.415649 11 12 13 14 15 11 H 0.000000 12 H 2.508794 0.000000 13 C 3.657737 3.797363 0.000000 14 O 4.480814 5.082829 1.412522 0.000000 15 C 4.145046 5.435890 2.305154 1.453583 0.000000 16 C 2.580633 3.315501 1.379329 2.282205 2.305087 17 H 5.004394 6.300191 3.017895 2.078753 1.098140 18 H 4.279110 5.790087 3.008808 2.083218 1.097295 19 O 2.954116 4.477070 2.282287 2.329757 1.453619 20 H 2.579475 3.861382 4.217948 4.543659 4.357705 21 H 4.215649 4.536219 3.826432 3.915331 4.358048 22 H 4.424231 3.962432 1.071815 2.061061 3.241382 23 H 2.360322 2.925199 2.261150 3.308118 3.241372 16 17 18 19 20 16 C 0.000000 17 H 3.017784 0.000000 18 H 3.008772 1.861091 0.000000 19 O 1.412471 2.078852 2.083129 0.000000 20 H 3.827549 5.419810 3.904484 3.916205 0.000000 21 H 4.218455 5.419983 3.905381 4.544642 2.281811 22 H 2.261273 3.802813 3.960396 3.308258 4.980112 23 H 1.071758 3.802799 3.960384 2.061132 4.272543 21 22 23 21 H 0.000000 22 H 4.270632 0.000000 23 H 4.980740 2.874115 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.024644 -0.713021 -0.700393 2 6 0 1.131963 -1.363137 0.111727 3 6 0 0.694638 -0.771797 1.426286 4 6 0 0.694301 0.768480 1.428136 5 6 0 1.130749 1.363244 0.114842 6 6 0 2.023884 0.715860 -0.698832 7 1 0 2.596839 -1.238149 -1.458719 8 1 0 0.960787 -2.436012 0.018490 9 1 0 -0.304938 -1.162154 1.705118 10 1 0 -0.305351 1.157663 1.708331 11 1 0 0.957982 2.436054 0.023833 12 1 0 2.595331 1.243259 -1.456158 13 6 0 -0.641743 -0.689325 -1.001802 14 8 0 -1.699779 -1.164750 -0.195732 15 6 0 -2.380127 -0.000053 0.346034 16 6 0 -0.641912 0.690004 -1.001503 17 1 0 -3.413200 0.000031 -0.026352 18 1 0 -2.263441 -0.000310 1.437107 19 8 0 -1.699717 1.165007 -0.194971 20 1 0 1.390251 1.138472 2.210867 21 1 0 1.390389 -1.143338 2.208477 22 1 0 -0.313521 -1.436606 -1.696517 23 1 0 -0.313555 1.437509 -1.695825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9007550 1.0915430 1.0147122 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1276321673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786233012576E-02 A.U. after 18 cycles NFock= 17 Conv=0.22D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.01D-03 Max=3.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.42D-04 Max=7.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=4.90D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.69D-06 Max=8.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.55D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.53D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=8.11D-08 Max=1.02D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.33D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.94D-09 Max=1.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17262 -1.08438 -1.06299 -0.97338 -0.94831 Alpha occ. eigenvalues -- -0.94734 -0.87423 -0.80670 -0.78755 -0.76310 Alpha occ. eigenvalues -- -0.65839 -0.64664 -0.62576 -0.59779 -0.57426 Alpha occ. eigenvalues -- -0.57102 -0.55777 -0.52676 -0.50682 -0.50198 Alpha occ. eigenvalues -- -0.48984 -0.48872 -0.47545 -0.46291 -0.43243 Alpha occ. eigenvalues -- -0.42549 -0.42230 -0.39438 -0.31123 -0.30378 Alpha virt. eigenvalues -- 0.01587 0.01745 0.05807 0.07790 0.08451 Alpha virt. eigenvalues -- 0.10752 0.15037 0.15312 0.15869 0.16917 Alpha virt. eigenvalues -- 0.17712 0.17763 0.18339 0.18446 0.19846 Alpha virt. eigenvalues -- 0.20437 0.20838 0.20865 0.21618 0.21745 Alpha virt. eigenvalues -- 0.22331 0.23067 0.23402 0.23762 0.23977 Alpha virt. eigenvalues -- 0.24098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.203837 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.085883 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.257366 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257359 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.085805 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.203816 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858161 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869445 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856421 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856494 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869406 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858159 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.999654 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.421628 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.792768 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.999634 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.872166 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875510 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.421582 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861723 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861743 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.815709 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.815731 Mulliken charges: 1 1 C -0.203837 2 C -0.085883 3 C -0.257366 4 C -0.257359 5 C -0.085805 6 C -0.203816 7 H 0.141839 8 H 0.130555 9 H 0.143579 10 H 0.143506 11 H 0.130594 12 H 0.141841 13 C 0.000346 14 O -0.421628 15 C 0.207232 16 C 0.000366 17 H 0.127834 18 H 0.124490 19 O -0.421582 20 H 0.138277 21 H 0.138257 22 H 0.184291 23 H 0.184269 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061998 2 C 0.044671 3 C 0.024469 4 C 0.024424 5 C 0.044789 6 C -0.061975 13 C 0.184637 14 O -0.421628 15 C 0.459557 16 C 0.184635 19 O -0.421582 APT charges: 1 1 C -0.203837 2 C -0.085883 3 C -0.257366 4 C -0.257359 5 C -0.085805 6 C -0.203816 7 H 0.141839 8 H 0.130555 9 H 0.143579 10 H 0.143506 11 H 0.130594 12 H 0.141841 13 C 0.000346 14 O -0.421628 15 C 0.207232 16 C 0.000366 17 H 0.127834 18 H 0.124490 19 O -0.421582 20 H 0.138277 21 H 0.138257 22 H 0.184291 23 H 0.184269 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.061998 2 C 0.044671 3 C 0.024469 4 C 0.024424 5 C 0.044789 6 C -0.061975 13 C 0.184637 14 O -0.421628 15 C 0.459557 16 C 0.184635 19 O -0.421582 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1880 Y= -0.0006 Z= 0.2613 Tot= 0.3219 N-N= 3.831276321673D+02 E-N=-6.899275474050D+02 KE=-3.755480446886D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.283 0.009 82.606 -16.762 0.018 46.076 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 0.000025071 0.000089670 0.000013300 2 6 -0.015423659 0.005800454 0.009684396 3 6 -0.000048742 -0.000013584 0.000023043 4 6 -0.000011111 0.000012044 0.000010547 5 6 -0.015348211 -0.005822557 0.009697147 6 6 -0.000024285 -0.000063806 -0.000025389 7 1 0.000010377 -0.000020294 0.000013368 8 1 0.000010467 0.000023468 0.000000989 9 1 0.000004614 -0.000006445 -0.000005246 10 1 -0.000000936 0.000007042 -0.000007423 11 1 -0.000003250 -0.000024013 0.000006215 12 1 0.000004667 0.000024169 0.000012155 13 6 0.015457098 -0.005827421 -0.009754428 14 8 -0.000057792 0.000014522 0.000008579 15 6 -0.000015251 -0.000007285 -0.000003533 16 6 0.015407408 0.005836950 -0.009693981 17 1 0.000019745 -0.000002989 -0.000013242 18 1 -0.000001354 0.000004207 0.000022518 19 8 -0.000029975 0.000003348 -0.000012711 20 1 0.000007047 0.000002983 -0.000000376 21 1 0.000008620 -0.000004606 -0.000007352 22 1 0.000013676 -0.000006602 0.000013991 23 1 -0.000004225 -0.000019257 0.000017433 ------------------------------------------------------------------- Cartesian Forces: Max 0.015457098 RMS 0.004603583 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017036764 RMS 0.001768612 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03331 0.00098 0.00151 0.00160 0.00411 Eigenvalues --- 0.00528 0.00970 0.01026 0.01098 0.01203 Eigenvalues --- 0.01505 0.01620 0.01762 0.01931 0.02020 Eigenvalues --- 0.02199 0.02400 0.02656 0.02691 0.02854 Eigenvalues --- 0.03085 0.03227 0.03472 0.03509 0.03594 Eigenvalues --- 0.04066 0.04426 0.04738 0.04784 0.05040 Eigenvalues --- 0.05276 0.05499 0.05890 0.07482 0.08075 Eigenvalues --- 0.09574 0.10204 0.10468 0.11506 0.12635 Eigenvalues --- 0.17050 0.19097 0.20078 0.21792 0.22568 Eigenvalues --- 0.22911 0.24418 0.25650 0.26085 0.26363 Eigenvalues --- 0.26441 0.26517 0.27631 0.28017 0.28532 Eigenvalues --- 0.29278 0.30377 0.32257 0.35592 0.39286 Eigenvalues --- 0.50782 0.52777 0.61059 Eigenvectors required to have negative eigenvalues: R15 R6 D92 D94 D89 1 0.54022 0.51476 -0.19659 0.17570 -0.14565 D113 D85 D93 D86 D56 1 0.14479 -0.13010 0.12872 -0.12521 -0.12442 RFO step: Lambda0=9.508891087D-03 Lambda=-3.82200481D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.964 Iteration 1 RMS(Cart)= 0.02584230 RMS(Int)= 0.00164399 Iteration 2 RMS(Cart)= 0.00136475 RMS(Int)= 0.00089069 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00089068 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59042 0.00049 0.00000 0.03329 0.03380 2.62422 R2 2.70020 0.00137 0.00000 -0.03972 -0.03864 2.66156 R3 2.05122 -0.00002 0.00000 -0.00043 -0.00043 2.05080 R4 2.84653 -0.00054 0.00000 0.00322 0.00317 2.84970 R5 2.06063 0.00002 0.00000 -0.00098 -0.00098 2.05965 R6 4.15740 0.01568 0.00000 -0.14217 -0.14280 4.01459 R7 2.91070 0.00008 0.00000 0.00095 0.00069 2.91139 R8 2.09519 0.00139 0.00000 0.00020 0.00045 2.09564 R9 2.09916 -0.00001 0.00000 -0.00205 -0.00205 2.09710 R10 2.84651 0.00020 0.00000 0.00380 0.00390 2.85041 R11 2.09519 0.00093 0.00000 -0.00008 0.00010 2.09529 R12 2.09913 -0.00001 0.00000 -0.00200 -0.00200 2.09714 R13 2.59028 0.00074 0.00000 0.03357 0.03407 2.62435 R14 2.06063 0.00002 0.00000 -0.00100 -0.00100 2.05963 R15 4.15817 0.01704 0.00000 -0.14436 -0.14491 4.01326 R16 2.05124 -0.00002 0.00000 -0.00042 -0.00042 2.05082 R17 4.45544 0.00332 0.00000 0.02961 0.02985 4.48529 R18 4.33298 0.00037 0.00000 -0.02886 -0.02863 4.30435 R19 4.32932 0.00140 0.00000 -0.03486 -0.03449 4.29484 R20 2.66928 -0.00071 0.00000 0.00055 0.00061 2.66989 R21 2.60655 -0.00199 0.00000 0.03674 0.03652 2.64307 R22 2.02544 -0.00002 0.00000 0.00353 0.00353 2.02896 R23 2.74687 -0.00026 0.00000 -0.00219 -0.00289 2.74398 R24 2.07518 0.00002 0.00000 0.00063 0.00063 2.07581 R25 2.07359 0.00009 0.00000 0.00081 0.00077 2.07436 R26 2.74694 -0.00037 0.00000 -0.00261 -0.00344 2.74350 R27 2.66918 -0.00076 0.00000 0.00069 0.00069 2.66987 R28 2.02533 0.00000 0.00000 0.00376 0.00376 2.02909 A1 2.06379 0.00006 0.00000 -0.00814 -0.00881 2.05498 A2 2.12673 -0.00003 0.00000 -0.01113 -0.01081 2.11593 A3 2.07696 0.00001 0.00000 0.02001 0.02037 2.09733 A4 2.11754 -0.00037 0.00000 -0.02087 -0.02307 2.09447 A5 2.11554 0.00033 0.00000 -0.00880 -0.00915 2.10638 A6 1.65079 0.00145 0.00000 0.02880 0.02934 1.68013 A7 1.99906 0.00015 0.00000 0.00314 0.00205 2.00111 A8 1.65832 -0.00136 0.00000 0.04062 0.04125 1.69956 A9 1.70268 -0.00055 0.00000 0.00831 0.00802 1.71070 A10 1.97543 0.00086 0.00000 -0.00879 -0.00912 1.96631 A11 1.92091 0.00034 0.00000 -0.00585 -0.00542 1.91549 A12 1.87692 -0.00074 0.00000 0.00710 0.00706 1.88398 A13 1.93005 -0.00061 0.00000 0.00123 0.00102 1.93107 A14 1.91109 -0.00031 0.00000 0.00223 0.00231 1.91340 A15 1.84401 0.00042 0.00000 0.00532 0.00532 1.84933 A16 1.97549 0.00017 0.00000 -0.00969 -0.01002 1.96547 A17 1.92999 -0.00040 0.00000 0.00084 0.00060 1.93059 A18 1.91112 -0.00020 0.00000 0.00243 0.00251 1.91363 A19 1.92088 0.00059 0.00000 -0.00355 -0.00309 1.91779 A20 1.87686 -0.00024 0.00000 0.00734 0.00733 1.88419 A21 1.84408 0.00008 0.00000 0.00381 0.00382 1.84789 A22 2.11748 -0.00044 0.00000 -0.02120 -0.02350 2.09397 A23 1.99910 0.00023 0.00000 0.00318 0.00203 2.00113 A24 1.65901 -0.00121 0.00000 0.04254 0.04324 1.70225 A25 2.11572 0.00029 0.00000 -0.00912 -0.00951 2.10622 A26 1.65013 0.00124 0.00000 0.02875 0.02930 1.67943 A27 1.70221 -0.00037 0.00000 0.00842 0.00808 1.71029 A28 2.06382 0.00023 0.00000 -0.00789 -0.00856 2.05525 A29 2.07696 -0.00009 0.00000 0.01990 0.02026 2.09723 A30 2.12670 -0.00010 0.00000 -0.01128 -0.01096 2.11574 A31 1.90816 0.00179 0.00000 -0.03060 -0.03067 1.87749 A32 2.16792 0.00107 0.00000 -0.02107 -0.02132 2.14660 A33 0.92854 -0.00066 0.00000 -0.00051 -0.00079 0.92775 A34 2.16914 0.00072 0.00000 -0.01945 -0.01983 2.14931 A35 1.78439 -0.00132 0.00000 0.00239 0.00215 1.78654 A36 1.88207 -0.00030 0.00000 0.00113 0.00104 1.88310 A37 1.43804 0.00065 0.00000 0.10876 0.11089 1.54894 A38 1.91385 0.00043 0.00000 -0.00709 -0.00733 1.90652 A39 1.94399 0.00019 0.00000 -0.00308 -0.00711 1.93689 A40 2.34254 -0.00031 0.00000 -0.04240 -0.04669 2.29585 A41 1.58737 0.00102 0.00000 0.00260 0.00238 1.58975 A42 1.54632 -0.00005 0.00000 -0.01000 -0.00986 1.53646 A43 1.86878 -0.00067 0.00000 0.00530 0.00554 1.87432 A44 1.89019 0.00018 0.00000 -0.00135 -0.00139 1.88880 A45 1.89720 -0.00051 0.00000 0.00078 0.00087 1.89807 A46 1.85918 0.00037 0.00000 0.00309 0.00282 1.86199 A47 2.02330 0.00000 0.00000 -0.00270 -0.00262 2.02068 A48 1.89028 -0.00035 0.00000 -0.00246 -0.00254 1.88774 A49 1.89703 0.00034 0.00000 0.00313 0.00331 1.90034 A50 1.88176 -0.00106 0.00000 0.00047 0.00021 1.88196 A51 1.78312 -0.00097 0.00000 0.00318 0.00305 1.78617 A52 1.43887 0.00122 0.00000 0.11247 0.11501 1.55388 A53 1.91400 0.00060 0.00000 -0.00720 -0.00753 1.90647 A54 2.34239 -0.00028 0.00000 -0.04236 -0.04706 2.29533 A55 1.94423 -0.00005 0.00000 -0.00470 -0.00895 1.93528 A56 1.06127 -0.00053 0.00000 0.00998 0.00972 1.07099 A57 1.77948 0.00128 0.00000 0.01557 0.01561 1.79509 A58 1.78082 0.00160 0.00000 0.01855 0.01868 1.79950 A59 1.86871 -0.00072 0.00000 0.00540 0.00574 1.87445 D1 -0.55453 0.00069 0.00000 -0.07913 -0.07865 -0.63318 D2 2.94333 0.00027 0.00000 0.00973 0.00958 2.95291 D3 1.16829 -0.00007 0.00000 -0.01661 -0.01648 1.15181 D4 2.77848 0.00048 0.00000 -0.08582 -0.08543 2.69305 D5 -0.00684 0.00006 0.00000 0.00305 0.00280 -0.00404 D6 -1.78188 -0.00028 0.00000 -0.02330 -0.02326 -1.80514 D7 0.00022 0.00006 0.00000 -0.00048 -0.00050 -0.00029 D8 -2.95550 -0.00019 0.00000 -0.00347 -0.00363 -2.95913 D9 2.95597 0.00026 0.00000 0.00262 0.00275 2.95872 D10 0.00025 0.00001 0.00000 -0.00037 -0.00038 -0.00013 D11 0.52854 -0.00066 0.00000 0.07461 0.07413 0.60268 D12 2.69801 -0.00057 0.00000 0.06527 0.06477 2.76279 D13 -1.58460 -0.00030 0.00000 0.07242 0.07212 -1.51248 D14 -2.94714 -0.00023 0.00000 -0.01063 -0.01082 -2.95796 D15 -0.77767 -0.00013 0.00000 -0.01996 -0.02017 -0.79785 D16 1.22290 0.00014 0.00000 -0.01281 -0.01283 1.21008 D17 -1.19010 -0.00146 0.00000 0.01872 0.01875 -1.17134 D18 0.97937 -0.00137 0.00000 0.00938 0.00940 0.98877 D19 2.97995 -0.00110 0.00000 0.01653 0.01674 2.99669 D20 -3.03442 0.00082 0.00000 0.01172 0.01188 -3.02254 D21 -1.01764 0.00058 0.00000 0.00530 0.00505 -1.01259 D22 1.32315 0.00043 0.00000 -0.00476 -0.00346 1.31969 D23 -0.90430 0.00047 0.00000 0.00103 0.00114 -0.90316 D24 1.11248 0.00023 0.00000 -0.00538 -0.00569 1.10679 D25 -2.82991 0.00008 0.00000 -0.01544 -0.01420 -2.84411 D26 1.11341 0.00028 0.00000 0.01326 0.01319 1.12660 D27 3.13018 0.00004 0.00000 0.00685 0.00637 3.13655 D28 -0.81221 -0.00012 0.00000 -0.00321 -0.00215 -0.81435 D29 0.00046 0.00020 0.00000 0.00102 0.00104 0.00150 D30 2.16490 0.00079 0.00000 -0.01020 -0.00991 2.15499 D31 -2.09324 0.00053 0.00000 -0.00365 -0.00343 -2.09667 D32 -2.16402 -0.00042 0.00000 0.01430 0.01406 -2.14996 D33 0.00042 0.00017 0.00000 0.00308 0.00311 0.00353 D34 2.02547 -0.00008 0.00000 0.00963 0.00959 2.03506 D35 2.09418 -0.00040 0.00000 0.00582 0.00562 2.09980 D36 -2.02457 0.00019 0.00000 -0.00539 -0.00533 -2.02989 D37 0.00048 -0.00006 0.00000 0.00116 0.00115 0.00163 D38 -0.75456 -0.00091 0.00000 0.02592 0.02608 -0.72849 D39 -1.76780 -0.00115 0.00000 0.04415 0.04409 -1.72371 D40 1.44090 0.00001 0.00000 0.01122 0.01120 1.45210 D41 0.42766 -0.00023 0.00000 0.02945 0.02921 0.45687 D42 -2.77597 -0.00043 0.00000 0.01759 0.01759 -2.75838 D43 2.49399 -0.00067 0.00000 0.03581 0.03559 2.52958 D44 -0.52920 0.00044 0.00000 -0.07641 -0.07592 -0.60512 D45 2.94595 0.00012 0.00000 0.01096 0.01115 2.95710 D46 1.18909 0.00107 0.00000 -0.01945 -0.01949 1.16960 D47 -2.69861 0.00039 0.00000 -0.06767 -0.06712 -2.76572 D48 0.77654 0.00007 0.00000 0.01970 0.01996 0.79650 D49 -0.98032 0.00102 0.00000 -0.01071 -0.01068 -0.99100 D50 1.58397 0.00013 0.00000 -0.07437 -0.07405 1.50993 D51 -1.22407 -0.00019 0.00000 0.01300 0.01303 -1.21104 D52 -2.98092 0.00076 0.00000 -0.01740 -0.01761 -2.99854 D53 -0.42912 0.00017 0.00000 -0.03573 -0.03552 -0.46464 D54 1.76635 0.00052 0.00000 -0.05019 -0.05018 1.71617 D55 -2.49549 0.00057 0.00000 -0.04126 -0.04104 -2.53652 D56 0.55445 -0.00066 0.00000 0.08047 0.07999 0.63444 D57 -2.77860 -0.00040 0.00000 0.08706 0.08666 -2.69195 D58 -2.94287 -0.00034 0.00000 -0.01061 -0.01043 -2.95330 D59 0.00727 -0.00008 0.00000 -0.00403 -0.00376 0.00350 D60 -1.16877 0.00007 0.00000 0.01577 0.01560 -1.15317 D61 1.78136 0.00033 0.00000 0.02235 0.02227 1.80363 D62 -1.11013 -0.00005 0.00000 0.00850 0.00885 -1.10128 D63 0.90611 -0.00024 0.00000 0.00207 0.00189 0.90800 D64 2.83220 -0.00001 0.00000 0.01737 0.01621 2.84841 D65 1.01993 -0.00049 0.00000 -0.00225 -0.00193 1.01800 D66 3.03618 -0.00068 0.00000 -0.00868 -0.00889 3.02728 D67 -1.32093 -0.00045 0.00000 0.00663 0.00543 -1.31550 D68 -3.12793 0.00001 0.00000 -0.00415 -0.00364 -3.13157 D69 -1.11168 -0.00019 0.00000 -0.01058 -0.01060 -1.12229 D70 0.81440 0.00004 0.00000 0.00473 0.00372 0.81812 D71 0.03859 -0.00090 0.00000 0.00593 0.00610 0.04469 D72 -1.82990 -0.00020 0.00000 0.00078 0.00071 -1.82919 D73 2.11202 -0.00073 0.00000 -0.00016 0.00005 2.11206 D74 0.24353 -0.00004 0.00000 -0.00531 -0.00534 0.23819 D75 -0.46740 0.00022 0.00000 -0.03582 -0.03577 -0.50316 D76 1.22953 0.00130 0.00000 -0.02133 -0.02105 1.20848 D77 -2.02943 -0.00108 0.00000 -0.00775 -0.00788 -2.03730 D78 -0.33250 0.00000 0.00000 0.00674 0.00684 -0.32566 D79 0.46815 -0.00020 0.00000 0.03885 0.03878 0.50693 D80 -1.22651 -0.00074 0.00000 0.02937 0.02916 -1.19735 D81 0.42993 -0.00069 0.00000 -0.00171 -0.00224 0.42769 D82 1.98021 -0.00044 0.00000 -0.01131 -0.01177 1.96844 D83 -1.56360 0.00013 0.00000 -0.00133 -0.00154 -1.56514 D84 -0.01331 0.00038 0.00000 -0.01093 -0.01107 -0.02439 D85 1.94016 -0.00044 0.00000 0.11729 0.11842 2.05858 D86 -2.79274 -0.00019 0.00000 0.10768 0.10889 -2.68385 D87 -0.00124 -0.00014 0.00000 -0.00185 -0.00190 -0.00314 D88 -1.92951 0.00124 0.00000 -0.00236 -0.00197 -1.93148 D89 1.68972 0.00045 0.00000 0.14450 0.14193 1.83165 D90 1.92858 -0.00162 0.00000 -0.00189 -0.00237 1.92621 D91 0.00031 -0.00024 0.00000 -0.00240 -0.00244 -0.00213 D92 -2.66364 -0.00103 0.00000 0.14447 0.14146 -2.52218 D93 -1.69138 -0.00065 0.00000 -0.14346 -0.14082 -1.83220 D94 2.66354 0.00073 0.00000 -0.14396 -0.14089 2.52265 D95 -0.00041 -0.00006 0.00000 0.00290 0.00301 0.00259 D96 -2.65198 0.00058 0.00000 0.01719 0.01706 -2.63493 D97 -0.44002 0.00036 0.00000 0.01344 0.01343 -0.42659 D98 1.60129 0.00070 0.00000 0.01914 0.01925 1.62054 D99 2.05058 -0.00049 0.00000 0.01766 0.01776 2.06835 D100 -2.02064 -0.00071 0.00000 0.01390 0.01414 -2.00650 D101 0.02066 -0.00037 0.00000 0.01960 0.01996 0.04062 D102 0.46405 0.00008 0.00000 -0.00610 -0.00625 0.45780 D103 1.55162 -0.00009 0.00000 0.00856 0.00841 1.56003 D104 2.59717 -0.00009 0.00000 -0.00917 -0.00925 2.58793 D105 -2.59845 -0.00026 0.00000 0.00549 0.00542 -2.59303 D106 -1.55290 -0.00027 0.00000 -0.01186 -0.01184 -1.56475 D107 -0.46534 -0.00044 0.00000 0.00280 0.00282 -0.46252 D108 -0.02048 0.00022 0.00000 -0.02099 -0.02141 -0.04189 D109 -2.05034 0.00000 0.00000 -0.01980 -0.01998 -2.07032 D110 2.02093 0.00000 0.00000 -0.01686 -0.01720 2.00373 D111 -1.97980 0.00144 0.00000 0.01550 0.01623 -1.96357 D112 0.01282 0.00000 0.00000 0.01473 0.01496 0.02778 D113 2.79269 0.00048 0.00000 -0.10752 -0.10885 2.68384 Item Value Threshold Converged? Maximum Force 0.017037 0.000450 NO RMS Force 0.001769 0.000300 NO Maximum Displacement 0.125021 0.001800 NO RMS Displacement 0.026265 0.001200 NO Predicted change in Energy= 3.655205D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.029400 0.702578 -0.689108 2 6 0 -1.086657 1.351086 0.097716 3 6 0 -0.692719 0.772563 1.433449 4 6 0 -0.691920 -0.768075 1.436076 5 6 0 -1.083490 -1.350537 0.100935 6 6 0 -2.027820 -0.705856 -0.687250 7 1 0 -2.629087 1.246327 -1.411913 8 1 0 -0.926263 2.424900 0.002194 9 1 0 0.300359 1.164532 1.733389 10 1 0 0.300509 -1.157419 1.740858 11 1 0 -0.921320 -2.424312 0.008140 12 1 0 -2.626421 -1.252761 -1.408593 13 6 0 0.614877 0.699083 -0.994477 14 8 0 1.683431 1.163821 -0.195516 15 6 0 2.356892 -0.001622 0.349136 16 6 0 0.614766 -0.699569 -0.995598 17 1 0 3.393161 -0.001022 -0.015261 18 1 0 2.234484 -0.002207 1.439993 19 8 0 1.684957 -1.165689 -0.199656 20 1 0 -1.410360 -1.140202 2.195633 21 1 0 -1.410351 1.146290 2.192958 22 1 0 0.368133 1.411758 -1.758679 23 1 0 0.369766 -1.410599 -1.761983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388676 0.000000 3 C 2.509355 1.507998 0.000000 4 C 2.909996 2.537296 1.540641 0.000000 5 C 2.394617 2.701627 2.536897 1.508373 0.000000 6 C 1.408436 2.394362 2.909568 2.509385 1.388744 7 H 1.085235 2.160798 3.474199 3.990172 3.379539 8 H 2.158983 1.089921 2.198466 3.507995 3.780000 9 H 3.392590 2.152682 1.108967 2.192711 3.302350 10 H 3.846141 3.304050 2.192221 1.108781 2.154552 11 H 3.389902 3.780078 3.507674 2.198806 1.089910 12 H 2.167359 3.379329 3.989780 3.474098 2.160757 13 C 2.661853 2.124432 2.758628 3.125358 2.878423 14 O 3.773790 2.791852 2.907352 3.469381 3.750431 15 C 4.562171 3.708242 3.327946 3.326281 3.703701 16 C 3.008582 2.880167 3.126813 2.761370 2.123728 17 H 5.509382 4.680783 4.403591 4.402572 4.677082 18 H 4.817727 3.829241 3.028007 3.024965 3.823614 19 O 4.186458 3.755586 3.475226 2.912604 2.790846 20 H 3.478617 3.273004 2.180506 1.109757 2.130456 21 H 2.981007 2.129966 1.109740 2.180323 3.273765 22 H 2.719390 2.359300 3.423983 4.010218 3.632581 23 H 3.372324 3.634082 4.013210 3.430393 2.363478 6 7 8 9 10 6 C 0.000000 7 H 2.167412 0.000000 8 H 3.389749 2.507658 0.000000 9 H 3.844251 4.298985 2.467826 0.000000 10 H 3.394221 4.929553 4.166646 2.321963 0.000000 11 H 2.158935 4.290292 4.849218 4.165187 2.469857 12 H 1.085248 2.499092 4.290228 4.927616 4.300587 13 C 3.008669 3.316177 2.519307 2.785106 3.320766 14 O 4.184600 4.481545 2.905153 2.373513 3.324180 15 C 4.560235 5.433108 4.097253 2.739599 2.738881 16 C 2.660523 3.805577 3.623902 3.319804 2.792235 17 H 5.507758 6.306663 4.954072 3.739214 3.739747 18 H 4.815343 5.774646 4.236559 2.277762 2.272729 19 O 3.772785 5.089044 4.444271 3.329220 2.383770 20 H 2.980089 4.493908 4.213725 2.907237 1.770364 21 H 3.479556 3.806628 2.582369 1.771459 2.904912 22 H 3.372364 3.021745 2.408857 3.501464 4.341890 23 H 2.720318 4.021806 4.416228 4.342090 3.512662 11 12 13 14 15 11 H 0.000000 12 H 2.507395 0.000000 13 C 3.622256 3.806205 0.000000 14 O 4.438570 5.087853 1.412844 0.000000 15 C 4.090523 5.430319 2.308875 1.452051 0.000000 16 C 2.518291 3.313892 1.398652 2.292247 2.308775 17 H 4.948498 6.304252 3.027850 2.076663 1.098472 18 H 4.227990 5.771198 3.006922 2.082827 1.097703 19 O 2.901722 4.478514 2.292201 2.329514 1.451799 20 H 2.583259 3.805512 4.202542 4.538464 4.347195 21 H 4.214473 4.495046 3.802799 3.908529 4.348506 22 H 4.415855 4.023627 1.073682 2.057902 3.224235 23 H 2.414095 3.021081 2.258297 3.287427 3.223463 16 17 18 19 20 16 C 0.000000 17 H 3.027954 0.000000 18 H 3.006976 1.860188 0.000000 19 O 1.412834 2.075671 2.084255 0.000000 20 H 3.805161 5.409214 3.892418 3.913955 0.000000 21 H 4.204186 5.409833 3.894975 4.544313 2.286494 22 H 2.258500 3.766464 3.964097 3.287524 5.031115 23 H 1.073748 3.765484 3.964013 2.056836 4.347952 21 22 23 21 H 0.000000 22 H 4.341533 0.000000 23 H 5.034685 2.822360 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.027697 -0.698201 -0.694070 2 6 0 1.086014 -1.350538 0.090857 3 6 0 0.692268 -0.777369 1.428952 4 6 0 0.689995 0.763247 1.437315 5 6 0 1.080263 1.351050 0.104135 6 6 0 2.024770 0.710214 -0.686968 7 1 0 2.627502 -1.238680 -1.419226 8 1 0 0.926595 -2.424143 -0.008573 9 1 0 -0.300267 -1.171405 1.727981 10 1 0 -0.302636 1.150502 1.744094 11 1 0 0.917013 2.425007 0.015428 12 1 0 2.622444 1.260375 -1.406601 13 6 0 -0.616751 -0.696107 -0.997959 14 8 0 -1.684414 -1.164840 -0.200141 15 6 0 -2.358687 -0.002079 0.349219 16 6 0 -0.617980 0.702539 -0.993873 17 1 0 -3.395158 -0.002317 -0.014604 18 1 0 -2.235672 -0.005438 1.440002 19 8 0 -1.688173 1.164666 -0.195608 20 1 0 1.408502 1.133234 2.197854 21 1 0 1.410681 -1.153232 2.186667 22 1 0 -0.369751 -1.405695 -1.764945 23 1 0 -0.374088 1.416652 -1.757741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9076409 1.1052359 1.0288548 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9003060781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001764 0.000651 -0.000456 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.548938765388E-02 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003557557 -0.007821643 -0.004125965 2 6 0.006833016 0.002073697 0.001459054 3 6 -0.000170648 0.000142471 0.000629105 4 6 -0.000183038 -0.000065249 0.000432103 5 6 0.006972008 -0.002084353 0.001579654 6 6 -0.003613973 0.007777820 -0.004177316 7 1 -0.000468501 -0.000064573 0.000295990 8 1 -0.000215471 0.000258226 0.000073268 9 1 -0.000232687 -0.000085939 0.000278380 10 1 -0.000196522 0.000006827 0.000073116 11 1 -0.000181199 -0.000256602 0.000079920 12 1 -0.000464508 0.000063389 0.000290863 13 6 -0.003562729 0.008316753 0.001740255 14 8 0.001027643 0.000114560 0.000006215 15 6 0.000555438 0.000089651 0.000315923 16 6 -0.003527379 -0.008266470 0.001827410 17 1 0.000009070 0.000042427 0.000027599 18 1 -0.000184665 -0.000099974 -0.000170864 19 8 0.000998353 -0.000152078 0.000260502 20 1 0.000055126 0.000015602 0.000150092 21 1 0.000120879 -0.000000630 0.000212130 22 1 0.000091084 0.000144093 -0.000656300 23 1 -0.000103740 -0.000148006 -0.000601134 ------------------------------------------------------------------- Cartesian Forces: Max 0.008316753 RMS 0.002595195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006533189 RMS 0.000937053 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06015 0.00099 0.00154 0.00161 0.00412 Eigenvalues --- 0.00566 0.00985 0.01027 0.01109 0.01211 Eigenvalues --- 0.01517 0.01619 0.01762 0.01929 0.02036 Eigenvalues --- 0.02252 0.02399 0.02655 0.02691 0.02855 Eigenvalues --- 0.03134 0.03234 0.03473 0.03501 0.03633 Eigenvalues --- 0.04073 0.04437 0.04727 0.04785 0.05047 Eigenvalues --- 0.05294 0.05521 0.06361 0.07474 0.08066 Eigenvalues --- 0.09567 0.10196 0.10467 0.11499 0.12632 Eigenvalues --- 0.17045 0.19086 0.20068 0.21787 0.22563 Eigenvalues --- 0.22908 0.24412 0.25648 0.26081 0.26361 Eigenvalues --- 0.26439 0.26514 0.27630 0.28009 0.28529 Eigenvalues --- 0.29274 0.30368 0.32246 0.35440 0.39174 Eigenvalues --- 0.50777 0.52754 0.60771 Eigenvectors required to have negative eigenvalues: R15 R6 D92 D94 D113 1 -0.55001 -0.52214 0.18076 -0.16355 -0.13983 D89 D85 R2 D86 R21 1 0.13046 0.12823 -0.12698 0.12127 0.11937 RFO step: Lambda0=6.851100473D-04 Lambda=-4.81989363D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00756369 RMS(Int)= 0.00007591 Iteration 2 RMS(Cart)= 0.00006643 RMS(Int)= 0.00003844 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62422 0.00653 0.00000 0.00228 0.00232 2.62654 R2 2.66156 -0.00448 0.00000 -0.00387 -0.00380 2.65776 R3 2.05080 0.00003 0.00000 0.00033 0.00033 2.05112 R4 2.84970 0.00089 0.00000 -0.00092 -0.00095 2.84876 R5 2.05965 0.00022 0.00000 -0.00057 -0.00057 2.05908 R6 4.01459 -0.00299 0.00000 0.04687 0.04684 4.06144 R7 2.91139 0.00044 0.00000 0.00065 0.00061 2.91200 R8 2.09564 -0.00007 0.00000 -0.00064 -0.00065 2.09499 R9 2.09710 0.00007 0.00000 0.00067 0.00067 2.09777 R10 2.85041 0.00062 0.00000 -0.00171 -0.00172 2.84870 R11 2.09529 -0.00016 0.00000 -0.00037 -0.00037 2.09492 R12 2.09714 0.00006 0.00000 0.00069 0.00069 2.09783 R13 2.62435 0.00650 0.00000 0.00224 0.00227 2.62662 R14 2.05963 0.00022 0.00000 -0.00054 -0.00054 2.05909 R15 4.01326 -0.00322 0.00000 0.04780 0.04777 4.06103 R16 2.05082 0.00003 0.00000 0.00029 0.00029 2.05111 R17 4.48529 -0.00004 0.00000 0.03958 0.03957 4.52486 R18 4.30435 0.00010 0.00000 -0.00206 -0.00204 4.30231 R19 4.29484 0.00009 0.00000 0.01110 0.01112 4.30596 R20 2.66989 0.00063 0.00000 -0.00075 -0.00072 2.66916 R21 2.64307 0.00602 0.00000 0.00273 0.00269 2.64576 R22 2.02896 0.00054 0.00000 -0.00052 -0.00052 2.02845 R23 2.74398 0.00099 0.00000 0.00065 0.00065 2.74463 R24 2.07581 0.00000 0.00000 -0.00048 -0.00048 2.07533 R25 2.07436 0.00011 0.00000 -0.00015 -0.00012 2.07424 R26 2.74350 0.00098 0.00000 0.00111 0.00109 2.74460 R27 2.66987 0.00077 0.00000 -0.00054 -0.00054 2.66933 R28 2.02909 0.00055 0.00000 -0.00060 -0.00060 2.02849 A1 2.05498 0.00013 0.00000 0.00454 0.00447 2.05945 A2 2.11593 0.00013 0.00000 -0.00141 -0.00142 2.11451 A3 2.09733 -0.00018 0.00000 -0.00097 -0.00097 2.09636 A4 2.09447 -0.00023 0.00000 0.00454 0.00439 2.09886 A5 2.10638 0.00017 0.00000 0.00031 0.00030 2.10668 A6 1.68013 -0.00019 0.00000 -0.01252 -0.01248 1.66765 A7 2.00111 0.00001 0.00000 0.00234 0.00232 2.00343 A8 1.69956 0.00035 0.00000 -0.00561 -0.00558 1.69398 A9 1.71070 -0.00002 0.00000 0.00162 0.00159 1.71229 A10 1.96631 0.00001 0.00000 0.00312 0.00309 1.96940 A11 1.91549 -0.00010 0.00000 0.00226 0.00225 1.91774 A12 1.88398 0.00020 0.00000 -0.00016 -0.00015 1.88384 A13 1.93107 0.00005 0.00000 -0.00145 -0.00144 1.92963 A14 1.91340 -0.00015 0.00000 -0.00103 -0.00104 1.91236 A15 1.84933 -0.00001 0.00000 -0.00310 -0.00310 1.84624 A16 1.96547 0.00036 0.00000 0.00407 0.00403 1.96950 A17 1.93059 0.00002 0.00000 -0.00085 -0.00085 1.92974 A18 1.91363 -0.00022 0.00000 -0.00136 -0.00136 1.91227 A19 1.91779 -0.00028 0.00000 0.00012 0.00014 1.91793 A20 1.88419 0.00003 0.00000 -0.00060 -0.00058 1.88360 A21 1.84789 0.00008 0.00000 -0.00175 -0.00176 1.84613 A22 2.09397 -0.00028 0.00000 0.00479 0.00463 2.09861 A23 2.00113 0.00002 0.00000 0.00234 0.00232 2.00345 A24 1.70225 0.00035 0.00000 -0.00806 -0.00802 1.69422 A25 2.10622 0.00020 0.00000 0.00047 0.00047 2.10668 A26 1.67943 -0.00009 0.00000 -0.01177 -0.01174 1.66769 A27 1.71029 -0.00010 0.00000 0.00231 0.00229 1.71258 A28 2.05525 0.00006 0.00000 0.00420 0.00412 2.05938 A29 2.09723 -0.00014 0.00000 -0.00084 -0.00084 2.09639 A30 2.11574 0.00015 0.00000 -0.00119 -0.00119 2.11454 A31 1.87749 -0.00018 0.00000 0.00469 0.00469 1.88218 A32 2.14660 -0.00020 0.00000 0.00453 0.00453 2.15113 A33 0.92775 0.00015 0.00000 -0.00466 -0.00468 0.92308 A34 2.14931 -0.00014 0.00000 0.00022 0.00021 2.14952 A35 1.78654 0.00057 0.00000 0.00517 0.00517 1.79172 A36 1.88310 -0.00026 0.00000 -0.00252 -0.00253 1.88057 A37 1.54894 0.00012 0.00000 -0.01980 -0.01973 1.52920 A38 1.90652 -0.00068 0.00000 -0.00027 -0.00027 1.90625 A39 1.93689 0.00038 0.00000 0.00426 0.00421 1.94110 A40 2.29585 0.00016 0.00000 0.00721 0.00704 2.30289 A41 1.58975 -0.00033 0.00000 -0.00831 -0.00830 1.58145 A42 1.53646 -0.00007 0.00000 -0.00636 -0.00636 1.53010 A43 1.87432 0.00035 0.00000 0.00017 0.00012 1.87444 A44 1.88880 -0.00012 0.00000 -0.00012 -0.00013 1.88867 A45 1.89807 -0.00024 0.00000 -0.00034 -0.00032 1.89775 A46 1.86199 0.00075 0.00000 -0.00018 -0.00019 1.86180 A47 2.02068 0.00021 0.00000 0.00195 0.00195 2.02263 A48 1.88774 -0.00009 0.00000 0.00093 0.00092 1.88866 A49 1.90034 -0.00045 0.00000 -0.00237 -0.00237 1.89797 A50 1.88196 -0.00029 0.00000 -0.00094 -0.00093 1.88103 A51 1.78617 0.00068 0.00000 0.00589 0.00587 1.79205 A52 1.55388 0.00012 0.00000 -0.02549 -0.02540 1.52848 A53 1.90647 -0.00078 0.00000 -0.00019 -0.00020 1.90627 A54 2.29533 0.00013 0.00000 0.00774 0.00750 2.30283 A55 1.93528 0.00048 0.00000 0.00593 0.00586 1.94114 A56 1.07099 0.00011 0.00000 -0.00238 -0.00239 1.06859 A57 1.79509 0.00009 0.00000 0.01235 0.01235 1.80745 A58 1.79950 0.00003 0.00000 0.00828 0.00828 1.80778 A59 1.87445 0.00035 0.00000 -0.00008 -0.00009 1.87436 D1 -0.63318 0.00010 0.00000 0.02209 0.02214 -0.61104 D2 2.95291 0.00024 0.00000 0.00290 0.00294 2.95585 D3 1.15181 0.00035 0.00000 0.00886 0.00888 1.16069 D4 2.69305 -0.00031 0.00000 0.00894 0.00896 2.70201 D5 -0.00404 -0.00017 0.00000 -0.01025 -0.01023 -0.01427 D6 -1.80514 -0.00007 0.00000 -0.00429 -0.00429 -1.80943 D7 -0.00029 -0.00002 0.00000 0.00024 0.00024 -0.00005 D8 -2.95913 -0.00047 0.00000 -0.01277 -0.01280 -2.97193 D9 2.95872 0.00043 0.00000 0.01318 0.01321 2.97193 D10 -0.00013 -0.00002 0.00000 0.00017 0.00018 0.00005 D11 0.60268 -0.00009 0.00000 -0.02106 -0.02108 0.58159 D12 2.76279 -0.00009 0.00000 -0.01904 -0.01906 2.74373 D13 -1.51248 -0.00004 0.00000 -0.02162 -0.02163 -1.53411 D14 -2.95796 -0.00018 0.00000 -0.00351 -0.00350 -2.96146 D15 -0.79785 -0.00017 0.00000 -0.00150 -0.00148 -0.79933 D16 1.21008 -0.00013 0.00000 -0.00407 -0.00405 1.20603 D17 -1.17134 -0.00003 0.00000 -0.00394 -0.00396 -1.17531 D18 0.98877 -0.00002 0.00000 -0.00193 -0.00194 0.98683 D19 2.99669 0.00002 0.00000 -0.00450 -0.00451 2.99218 D20 -3.02254 0.00054 0.00000 -0.00512 -0.00510 -3.02765 D21 -1.01259 -0.00006 0.00000 -0.00404 -0.00403 -1.01662 D22 1.31969 0.00008 0.00000 -0.00532 -0.00524 1.31445 D23 -0.90316 0.00033 0.00000 -0.00435 -0.00434 -0.90750 D24 1.10679 -0.00027 0.00000 -0.00328 -0.00327 1.10352 D25 -2.84411 -0.00012 0.00000 -0.00455 -0.00448 -2.84859 D26 1.12660 0.00041 0.00000 -0.00283 -0.00284 1.12376 D27 3.13655 -0.00019 0.00000 -0.00176 -0.00177 3.13478 D28 -0.81435 -0.00004 0.00000 -0.00303 -0.00298 -0.81733 D29 0.00150 0.00000 0.00000 -0.00074 -0.00075 0.00075 D30 2.15499 -0.00009 0.00000 0.00173 0.00173 2.15672 D31 -2.09667 -0.00012 0.00000 -0.00171 -0.00171 -2.09838 D32 -2.14996 0.00008 0.00000 -0.00486 -0.00485 -2.15481 D33 0.00353 -0.00001 0.00000 -0.00239 -0.00238 0.00116 D34 2.03506 -0.00004 0.00000 -0.00584 -0.00582 2.02924 D35 2.09980 0.00016 0.00000 0.00038 0.00038 2.10018 D36 -2.02989 0.00006 0.00000 0.00285 0.00285 -2.02704 D37 0.00163 0.00003 0.00000 -0.00059 -0.00059 0.00104 D38 -0.72849 0.00025 0.00000 -0.00389 -0.00387 -0.73236 D39 -1.72371 0.00017 0.00000 -0.00079 -0.00077 -1.72448 D40 1.45210 0.00024 0.00000 0.00068 0.00067 1.45277 D41 0.45687 0.00015 0.00000 0.00378 0.00378 0.46065 D42 -2.75838 0.00008 0.00000 -0.00314 -0.00314 -2.76152 D43 2.52958 -0.00001 0.00000 -0.00004 -0.00003 2.52955 D44 -0.60512 0.00008 0.00000 0.02229 0.02232 -0.58280 D45 2.95710 0.00018 0.00000 0.00375 0.00374 2.96084 D46 1.16960 0.00012 0.00000 0.00462 0.00463 1.17424 D47 -2.76572 0.00001 0.00000 0.02039 0.02043 -2.74530 D48 0.79650 0.00011 0.00000 0.00186 0.00185 0.79835 D49 -0.99100 0.00005 0.00000 0.00273 0.00274 -0.98826 D50 1.50993 0.00005 0.00000 0.02274 0.02276 1.53269 D51 -1.21104 0.00015 0.00000 0.00421 0.00419 -1.20685 D52 -2.99854 0.00009 0.00000 0.00507 0.00508 -2.99346 D53 -0.46464 -0.00015 0.00000 0.00303 0.00303 -0.46161 D54 1.71617 0.00012 0.00000 0.00773 0.00770 1.72387 D55 -2.53652 0.00006 0.00000 0.00613 0.00613 -2.53040 D56 0.63444 -0.00013 0.00000 -0.02291 -0.02296 0.61148 D57 -2.69195 0.00030 0.00000 -0.00971 -0.00973 -2.70168 D58 -2.95330 -0.00028 0.00000 -0.00272 -0.00275 -2.95605 D59 0.00350 0.00014 0.00000 0.01049 0.01048 0.01398 D60 -1.15317 -0.00041 0.00000 -0.00732 -0.00735 -1.16052 D61 1.80363 0.00001 0.00000 0.00588 0.00588 1.80951 D62 -1.10128 0.00027 0.00000 -0.00230 -0.00231 -1.10359 D63 0.90800 -0.00040 0.00000 -0.00019 -0.00021 0.90779 D64 2.84841 0.00016 0.00000 0.00047 0.00037 2.84878 D65 1.01800 0.00004 0.00000 -0.00166 -0.00165 1.01635 D66 3.02728 -0.00064 0.00000 0.00045 0.00045 3.02773 D67 -1.31550 -0.00007 0.00000 0.00111 0.00103 -1.31447 D68 -3.13157 0.00020 0.00000 -0.00343 -0.00341 -3.13498 D69 -1.12229 -0.00047 0.00000 -0.00132 -0.00131 -1.12360 D70 0.81812 0.00009 0.00000 -0.00066 -0.00074 0.81738 D71 0.04469 0.00054 0.00000 -0.00357 -0.00355 0.04114 D72 -1.82919 0.00018 0.00000 -0.00392 -0.00394 -1.83312 D73 2.11206 0.00040 0.00000 -0.00088 -0.00087 2.11119 D74 0.23819 0.00004 0.00000 -0.00124 -0.00125 0.23694 D75 -0.50316 -0.00017 0.00000 -0.00200 -0.00200 -0.50516 D76 1.20848 -0.00016 0.00000 0.00075 0.00073 1.20921 D77 -2.03730 -0.00017 0.00000 -0.00200 -0.00198 -2.03928 D78 -0.32566 -0.00017 0.00000 0.00074 0.00075 -0.32491 D79 0.50693 0.00019 0.00000 -0.00147 -0.00147 0.50545 D80 -1.19735 0.00009 0.00000 -0.01098 -0.01101 -1.20836 D81 0.42769 -0.00011 0.00000 0.00032 0.00030 0.42799 D82 1.96844 -0.00028 0.00000 -0.00895 -0.00896 1.95948 D83 -1.56514 0.00017 0.00000 0.00079 0.00078 -1.56436 D84 -0.02439 0.00000 0.00000 -0.00848 -0.00849 -0.03287 D85 2.05858 0.00034 0.00000 -0.01833 -0.01831 2.04027 D86 -2.68385 0.00017 0.00000 -0.02760 -0.02757 -2.71143 D87 -0.00314 0.00004 0.00000 0.00331 0.00329 0.00015 D88 -1.93148 -0.00024 0.00000 -0.00296 -0.00297 -1.93445 D89 1.83165 0.00000 0.00000 -0.03024 -0.03033 1.80132 D90 1.92621 0.00025 0.00000 0.00794 0.00792 1.93413 D91 -0.00213 -0.00002 0.00000 0.00166 0.00166 -0.00047 D92 -2.52218 0.00021 0.00000 -0.02561 -0.02570 -2.54788 D93 -1.83220 0.00003 0.00000 0.03048 0.03055 -1.80165 D94 2.52265 -0.00024 0.00000 0.02420 0.02429 2.54693 D95 0.00259 -0.00001 0.00000 -0.00307 -0.00308 -0.00048 D96 -2.63493 -0.00010 0.00000 0.00203 0.00203 -2.63289 D97 -0.42659 -0.00008 0.00000 0.00415 0.00417 -0.42242 D98 1.62054 -0.00033 0.00000 0.00110 0.00112 1.62166 D99 2.06835 0.00027 0.00000 0.01274 0.01274 2.08109 D100 -2.00650 0.00030 0.00000 0.01486 0.01487 -1.99163 D101 0.04062 0.00005 0.00000 0.01181 0.01183 0.05245 D102 0.45780 0.00008 0.00000 0.00137 0.00133 0.45913 D103 1.56003 0.00020 0.00000 0.00184 0.00185 1.56188 D104 2.58793 -0.00012 0.00000 0.00231 0.00228 2.59021 D105 -2.59303 0.00001 0.00000 0.00278 0.00280 -2.59023 D106 -1.56475 -0.00044 0.00000 0.00305 0.00302 -1.56173 D107 -0.46252 -0.00031 0.00000 0.00352 0.00353 -0.45898 D108 -0.04189 -0.00007 0.00000 -0.01082 -0.01084 -0.05273 D109 -2.07032 -0.00027 0.00000 -0.01104 -0.01104 -2.08137 D110 2.00373 -0.00018 0.00000 -0.01252 -0.01252 1.99120 D111 -1.96357 0.00035 0.00000 0.00414 0.00415 -1.95942 D112 0.02778 0.00004 0.00000 0.00583 0.00584 0.03362 D113 2.68384 -0.00017 0.00000 0.02834 0.02831 2.71214 Item Value Threshold Converged? Maximum Force 0.006533 0.000450 NO RMS Force 0.000937 0.000300 NO Maximum Displacement 0.032116 0.001800 NO RMS Displacement 0.007558 0.001200 NO Predicted change in Energy= 1.032919D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.026744 0.702096 -0.695195 2 6 0 -1.096782 1.355499 0.104847 3 6 0 -0.696282 0.771652 1.435738 4 6 0 -0.696464 -0.769313 1.437248 5 6 0 -1.096074 -1.355810 0.107291 6 6 0 -2.026430 -0.704330 -0.693934 7 1 0 -2.624853 1.245866 -1.419549 8 1 0 -0.939434 2.429626 0.011247 9 1 0 0.297746 1.161156 1.734461 10 1 0 0.297053 -1.158565 1.737861 11 1 0 -0.938316 -2.430064 0.015794 12 1 0 -2.624249 -1.249686 -1.417324 13 6 0 0.625715 0.699390 -1.000443 14 8 0 1.697972 1.165416 -0.207896 15 6 0 2.367400 0.001095 0.344980 16 6 0 0.625948 -0.700687 -0.998907 17 1 0 3.406277 0.001133 -0.011131 18 1 0 2.234256 0.002169 1.434515 19 8 0 1.698791 -1.164669 -0.205802 20 1 0 -1.410084 -1.140229 2.202453 21 1 0 -1.408976 1.144322 2.200913 22 1 0 0.359483 1.416017 -1.753951 23 1 0 0.359572 -1.419015 -1.750770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389903 0.000000 3 C 2.513133 1.507497 0.000000 4 C 2.912387 2.539758 1.540966 0.000000 5 C 2.396896 2.711310 2.539822 1.507465 0.000000 6 C 1.406427 2.396913 2.912613 2.512960 1.389946 7 H 1.085407 2.161204 3.478064 3.992608 3.381882 8 H 2.160014 1.089619 2.199358 3.510801 3.789893 9 H 3.393702 2.153630 1.108621 2.191689 3.305380 10 H 3.844717 3.306060 2.191742 1.108585 2.153709 11 H 3.391255 3.789925 3.510813 2.199345 1.089624 12 H 2.165164 3.381885 3.992847 3.477886 2.161258 13 C 2.669966 2.149219 2.772702 3.138086 2.900944 14 O 3.784921 2.818615 2.930705 3.490415 3.776588 15 C 4.569668 3.727283 3.342104 3.342730 3.727377 16 C 3.016093 2.900685 3.137446 2.772785 2.149004 17 H 5.520599 4.703754 4.417932 4.418583 4.703880 18 H 4.814736 3.833450 3.029878 3.030563 3.833631 19 O 4.195703 3.776636 3.490038 2.931410 2.818835 20 H 3.488666 3.275174 2.180058 1.110122 2.129502 21 H 2.994101 2.129684 1.110094 2.180105 3.275946 22 H 2.706423 2.362097 3.421105 4.009294 3.642237 23 H 3.362716 3.641732 4.008451 3.420641 2.361206 6 7 8 9 10 6 C 0.000000 7 H 2.165154 0.000000 8 H 3.391242 2.507808 0.000000 9 H 3.844338 4.300760 2.471658 0.000000 10 H 3.393895 4.928292 4.169558 2.319724 0.000000 11 H 2.160061 4.291512 4.859692 4.168756 2.471509 12 H 1.085400 2.495553 4.291474 4.927876 4.300872 13 C 3.016331 3.322721 2.543015 2.792937 3.325406 14 O 4.195635 4.490143 2.932944 2.394452 3.339077 15 C 4.569761 5.439265 4.116345 2.749522 2.751593 16 C 2.669856 3.812311 3.642759 3.323474 2.794230 17 H 5.520707 6.317241 4.978281 3.749095 3.751153 18 H 4.814860 5.770910 4.241526 2.276684 2.278613 19 O 3.785163 5.096838 4.463888 3.337216 2.396399 20 H 2.993149 4.504221 4.215063 2.903803 1.769322 21 H 3.489828 3.820525 2.582075 1.769396 2.903144 22 H 3.363345 3.007829 2.414646 3.498254 4.338792 23 H 2.705677 4.014734 4.427659 4.336813 3.498898 11 12 13 14 15 11 H 0.000000 12 H 2.507886 0.000000 13 C 3.643132 3.812473 0.000000 14 O 4.464026 5.096766 1.412461 0.000000 15 C 4.116631 5.439369 2.308950 1.452395 0.000000 16 C 2.543086 3.322688 1.400078 2.292875 2.308936 17 H 4.978648 6.317371 3.032792 2.076675 1.098217 18 H 4.241903 5.771066 3.000424 2.082849 1.097641 19 O 2.933370 4.490400 2.292959 2.330086 1.452378 20 H 2.582192 3.819550 4.217489 4.559144 4.361446 21 H 4.215744 4.505530 3.819243 3.931403 4.360330 22 H 4.428162 4.015214 1.073409 2.060251 3.230982 23 H 2.414018 3.007166 2.263064 3.294094 3.231138 16 17 18 19 20 16 C 0.000000 17 H 3.032900 0.000000 18 H 3.000367 1.861056 0.000000 19 O 1.412546 2.076656 2.082996 0.000000 20 H 3.819336 5.422177 3.895641 3.932606 0.000000 21 H 4.217087 5.420949 3.894229 4.558720 2.284551 22 H 2.263080 3.784478 3.959804 3.294002 5.031788 23 H 1.073429 3.784914 3.959829 2.060370 4.340205 21 22 23 21 H 0.000000 22 H 4.340762 0.000000 23 H 5.031328 2.835034 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.023835 -0.703528 -0.703463 2 6 0 1.097589 -1.355702 0.101874 3 6 0 0.703853 -0.770228 1.434068 4 6 0 0.704593 0.770737 1.433858 5 6 0 1.097861 1.355608 0.101298 6 6 0 2.024030 0.702899 -0.703769 7 1 0 2.618178 -1.248321 -1.430145 8 1 0 0.939398 -2.429876 0.010248 9 1 0 -0.288832 -1.159039 1.738114 10 1 0 -0.287293 1.160685 1.738923 11 1 0 0.940039 2.429817 0.009380 12 1 0 2.618477 1.247231 -1.430700 13 6 0 -0.630092 -0.700199 -0.995657 14 8 0 -1.698602 -1.164954 -0.197323 15 6 0 -2.364885 0.000226 0.357542 16 6 0 -0.629818 0.699878 -0.995681 17 1 0 -3.405502 0.000167 0.006548 18 1 0 -2.226381 0.000316 1.446409 19 8 0 -1.698578 1.165132 -0.197823 20 1 0 1.422103 1.142246 2.195128 21 1 0 1.420171 -1.142304 2.196142 22 1 0 -0.367829 -1.417762 -1.749665 23 1 0 -0.366889 1.417272 -1.749646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9001194 1.0962389 1.0215651 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2739847099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002313 -0.002111 0.000595 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.544446157534E-02 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324777 0.001404086 0.000418725 2 6 -0.001381428 0.000049349 0.000449804 3 6 0.000088419 -0.000021532 -0.000192358 4 6 0.000079094 0.000013735 -0.000147636 5 6 -0.001425245 -0.000026819 0.000440298 6 6 0.000353001 -0.001412520 0.000425984 7 1 0.000074977 0.000002626 -0.000085165 8 1 0.000098001 -0.000069969 -0.000065962 9 1 0.000000881 0.000028582 0.000048556 10 1 0.000018146 -0.000017561 0.000031204 11 1 0.000107191 0.000076558 -0.000073902 12 1 0.000075585 -0.000003186 -0.000085025 13 6 0.001154344 -0.001089641 -0.000703563 14 8 -0.000167201 0.000018591 -0.000044016 15 6 -0.000062014 0.000001147 0.000093603 16 6 0.001187955 0.001039920 -0.000734583 17 1 0.000002128 -0.000002916 0.000004088 18 1 -0.000018644 -0.000008928 -0.000054859 19 8 -0.000231205 0.000013865 -0.000047360 20 1 -0.000008697 -0.000011918 -0.000016811 21 1 -0.000010803 0.000012802 -0.000025225 22 1 -0.000149813 0.000002238 0.000187505 23 1 -0.000109452 0.000001491 0.000176700 ------------------------------------------------------------------- Cartesian Forces: Max 0.001425245 RMS 0.000470737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001016464 RMS 0.000154018 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07569 0.00108 0.00156 0.00176 0.00418 Eigenvalues --- 0.00561 0.00998 0.01027 0.01186 0.01232 Eigenvalues --- 0.01538 0.01649 0.01762 0.01949 0.02063 Eigenvalues --- 0.02244 0.02399 0.02659 0.02695 0.02855 Eigenvalues --- 0.03133 0.03236 0.03474 0.03503 0.03630 Eigenvalues --- 0.04075 0.04432 0.04731 0.04795 0.05050 Eigenvalues --- 0.05299 0.05519 0.06527 0.07486 0.08072 Eigenvalues --- 0.09569 0.10206 0.10464 0.11506 0.12646 Eigenvalues --- 0.17050 0.19099 0.20084 0.21791 0.22564 Eigenvalues --- 0.22910 0.24414 0.25648 0.26085 0.26362 Eigenvalues --- 0.26441 0.26516 0.27631 0.28015 0.28530 Eigenvalues --- 0.29275 0.30372 0.32250 0.35526 0.39239 Eigenvalues --- 0.50778 0.52764 0.60825 Eigenvectors required to have negative eigenvalues: R15 R6 D92 D94 D113 1 -0.55424 -0.52542 0.17613 -0.16061 -0.14152 R2 D89 D86 D85 R21 1 -0.13687 0.13008 0.12475 0.12345 0.12313 RFO step: Lambda0=3.706681151D-05 Lambda=-1.33438020D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00212145 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62654 -0.00065 0.00000 0.00125 0.00126 2.62779 R2 2.65776 0.00102 0.00000 -0.00009 -0.00009 2.65767 R3 2.05112 0.00002 0.00000 -0.00010 -0.00010 2.05102 R4 2.84876 -0.00015 0.00000 -0.00009 -0.00009 2.84867 R5 2.05908 -0.00005 0.00000 -0.00006 -0.00006 2.05902 R6 4.06144 0.00094 0.00000 -0.00876 -0.00877 4.05267 R7 2.91200 0.00004 0.00000 -0.00005 -0.00005 2.91195 R8 2.09499 0.00004 0.00000 -0.00001 0.00000 2.09499 R9 2.09777 -0.00001 0.00000 0.00001 0.00001 2.09779 R10 2.84870 -0.00010 0.00000 0.00004 0.00004 2.84873 R11 2.09492 0.00004 0.00000 -0.00004 -0.00004 2.09488 R12 2.09783 0.00000 0.00000 0.00001 0.00001 2.09784 R13 2.62662 -0.00066 0.00000 0.00124 0.00124 2.62786 R14 2.05909 -0.00005 0.00000 -0.00006 -0.00006 2.05903 R15 4.06103 0.00101 0.00000 -0.00964 -0.00965 4.05138 R16 2.05111 0.00002 0.00000 -0.00010 -0.00010 2.05101 R17 4.52486 0.00013 0.00000 0.00072 0.00072 4.52558 R18 4.30231 -0.00001 0.00000 -0.00630 -0.00629 4.29601 R19 4.30596 0.00001 0.00000 -0.01282 -0.01281 4.29314 R20 2.66916 -0.00012 0.00000 -0.00012 -0.00012 2.66905 R21 2.64576 -0.00062 0.00000 0.00130 0.00130 2.64706 R22 2.02845 -0.00009 0.00000 0.00002 0.00002 2.02847 R23 2.74463 -0.00009 0.00000 -0.00007 -0.00007 2.74456 R24 2.07533 0.00000 0.00000 -0.00001 -0.00001 2.07532 R25 2.07424 -0.00006 0.00000 -0.00010 -0.00010 2.07414 R26 2.74460 -0.00009 0.00000 -0.00006 -0.00006 2.74454 R27 2.66933 -0.00019 0.00000 -0.00022 -0.00022 2.66911 R28 2.02849 -0.00010 0.00000 0.00005 0.00005 2.02853 A1 2.05945 -0.00007 0.00000 -0.00096 -0.00096 2.05849 A2 2.11451 0.00002 0.00000 0.00007 0.00007 2.11458 A3 2.09636 0.00004 0.00000 0.00054 0.00054 2.09691 A4 2.09886 0.00004 0.00000 -0.00112 -0.00112 2.09774 A5 2.10668 -0.00004 0.00000 -0.00030 -0.00030 2.10638 A6 1.66765 0.00005 0.00000 0.00165 0.00166 1.66931 A7 2.00343 0.00003 0.00000 0.00024 0.00024 2.00367 A8 1.69398 -0.00009 0.00000 0.00264 0.00264 1.69662 A9 1.71229 -0.00004 0.00000 -0.00144 -0.00144 1.71085 A10 1.96940 0.00006 0.00000 -0.00063 -0.00063 1.96876 A11 1.91774 0.00002 0.00000 0.00021 0.00021 1.91795 A12 1.88384 -0.00006 0.00000 0.00003 0.00003 1.88387 A13 1.92963 -0.00004 0.00000 0.00049 0.00049 1.93012 A14 1.91236 0.00001 0.00000 -0.00001 -0.00001 1.91235 A15 1.84624 0.00001 0.00000 -0.00006 -0.00006 1.84617 A16 1.96950 0.00001 0.00000 -0.00065 -0.00065 1.96885 A17 1.92974 -0.00003 0.00000 0.00031 0.00031 1.93005 A18 1.91227 0.00003 0.00000 0.00000 0.00000 1.91227 A19 1.91793 0.00004 0.00000 0.00038 0.00038 1.91831 A20 1.88360 -0.00003 0.00000 0.00004 0.00004 1.88364 A21 1.84613 -0.00001 0.00000 -0.00005 -0.00005 1.84609 A22 2.09861 0.00005 0.00000 -0.00117 -0.00118 2.09742 A23 2.00345 0.00003 0.00000 0.00021 0.00021 2.00366 A24 1.69422 -0.00008 0.00000 0.00343 0.00344 1.69766 A25 2.10668 -0.00005 0.00000 -0.00022 -0.00022 2.10646 A26 1.66769 0.00003 0.00000 0.00150 0.00150 1.66920 A27 1.71258 -0.00003 0.00000 -0.00204 -0.00204 1.71054 A28 2.05938 -0.00005 0.00000 -0.00099 -0.00099 2.05839 A29 2.09639 0.00003 0.00000 0.00056 0.00056 2.09695 A30 2.11454 0.00002 0.00000 0.00007 0.00007 2.11462 A31 1.88218 0.00008 0.00000 -0.00330 -0.00331 1.87888 A32 2.15113 0.00006 0.00000 -0.00429 -0.00429 2.14684 A33 0.92308 -0.00004 0.00000 0.00057 0.00057 0.92364 A34 2.14952 0.00004 0.00000 -0.00198 -0.00198 2.14754 A35 1.79172 -0.00014 0.00000 -0.00099 -0.00099 1.79073 A36 1.88057 0.00003 0.00000 0.00034 0.00034 1.88091 A37 1.52920 -0.00004 0.00000 0.00400 0.00400 1.53321 A38 1.90625 0.00008 0.00000 -0.00026 -0.00026 1.90599 A39 1.94110 -0.00003 0.00000 -0.00010 -0.00010 1.94100 A40 2.30289 0.00002 0.00000 -0.00170 -0.00171 2.30118 A41 1.58145 0.00009 0.00000 0.00167 0.00167 1.58311 A42 1.53010 -0.00001 0.00000 -0.00112 -0.00112 1.52898 A43 1.87444 -0.00006 0.00000 0.00013 0.00013 1.87457 A44 1.88867 0.00002 0.00000 -0.00009 -0.00009 1.88857 A45 1.89775 0.00002 0.00000 0.00016 0.00016 1.89791 A46 1.86180 -0.00008 0.00000 0.00005 0.00005 1.86185 A47 2.02263 -0.00003 0.00000 0.00007 0.00006 2.02269 A48 1.88866 0.00001 0.00000 -0.00010 -0.00010 1.88856 A49 1.89797 0.00006 0.00000 -0.00008 -0.00008 1.89789 A50 1.88103 0.00001 0.00000 -0.00011 -0.00011 1.88092 A51 1.79205 -0.00014 0.00000 -0.00168 -0.00168 1.79037 A52 1.52848 -0.00003 0.00000 0.00553 0.00554 1.53402 A53 1.90627 0.00009 0.00000 -0.00022 -0.00022 1.90605 A54 2.30283 0.00003 0.00000 -0.00187 -0.00187 2.30095 A55 1.94114 -0.00005 0.00000 -0.00029 -0.00029 1.94085 A56 1.06859 -0.00002 0.00000 0.00304 0.00304 1.07163 A57 1.80745 0.00005 0.00000 0.00226 0.00226 1.80971 A58 1.80778 0.00007 0.00000 0.00365 0.00365 1.81143 A59 1.87436 -0.00004 0.00000 0.00015 0.00015 1.87450 D1 -0.61104 0.00004 0.00000 -0.00503 -0.00503 -0.61607 D2 2.95585 -0.00005 0.00000 -0.00188 -0.00188 2.95397 D3 1.16069 -0.00002 0.00000 -0.00114 -0.00114 1.15955 D4 2.70201 0.00010 0.00000 -0.00279 -0.00279 2.69922 D5 -0.01427 0.00001 0.00000 0.00036 0.00036 -0.01391 D6 -1.80943 0.00004 0.00000 0.00110 0.00110 -1.80834 D7 -0.00005 0.00001 0.00000 -0.00005 -0.00005 -0.00010 D8 -2.97193 0.00006 0.00000 0.00224 0.00224 -2.96969 D9 2.97193 -0.00005 0.00000 -0.00231 -0.00231 2.96962 D10 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D11 0.58159 -0.00002 0.00000 0.00484 0.00484 0.58643 D12 2.74373 -0.00001 0.00000 0.00519 0.00518 2.74891 D13 -1.53411 -0.00003 0.00000 0.00524 0.00524 -1.52887 D14 -2.96146 0.00006 0.00000 0.00177 0.00177 -2.95970 D15 -0.79933 0.00006 0.00000 0.00211 0.00211 -0.79722 D16 1.20603 0.00005 0.00000 0.00216 0.00216 1.20819 D17 -1.17531 -0.00002 0.00000 0.00152 0.00152 -1.17379 D18 0.98683 -0.00002 0.00000 0.00186 0.00186 0.98869 D19 2.99218 -0.00004 0.00000 0.00192 0.00192 2.99410 D20 -3.02765 -0.00008 0.00000 0.00130 0.00130 -3.02635 D21 -1.01662 -0.00004 0.00000 0.00069 0.00069 -1.01593 D22 1.31445 -0.00003 0.00000 0.00055 0.00055 1.31500 D23 -0.90750 -0.00004 0.00000 0.00099 0.00099 -0.90651 D24 1.10352 0.00000 0.00000 0.00039 0.00039 1.10390 D25 -2.84859 0.00001 0.00000 0.00024 0.00024 -2.84835 D26 1.12376 -0.00004 0.00000 0.00152 0.00152 1.12528 D27 3.13478 0.00000 0.00000 0.00092 0.00091 3.13569 D28 -0.81733 0.00001 0.00000 0.00077 0.00077 -0.81656 D29 0.00075 0.00001 0.00000 0.00011 0.00011 0.00087 D30 2.15672 0.00004 0.00000 0.00037 0.00037 2.15709 D31 -2.09838 0.00002 0.00000 0.00049 0.00049 -2.09789 D32 -2.15481 -0.00003 0.00000 -0.00007 -0.00007 -2.15489 D33 0.00116 0.00000 0.00000 0.00018 0.00018 0.00134 D34 2.02924 -0.00001 0.00000 0.00031 0.00031 2.02954 D35 2.10018 -0.00002 0.00000 -0.00028 -0.00028 2.09990 D36 -2.02704 0.00001 0.00000 -0.00002 -0.00002 -2.02706 D37 0.00104 0.00000 0.00000 0.00011 0.00010 0.00115 D38 -0.73236 -0.00008 0.00000 0.00051 0.00051 -0.73184 D39 -1.72448 -0.00007 0.00000 0.00153 0.00153 -1.72294 D40 1.45277 -0.00002 0.00000 0.00020 0.00020 1.45297 D41 0.46065 -0.00001 0.00000 0.00122 0.00122 0.46187 D42 -2.76152 -0.00002 0.00000 0.00041 0.00041 -2.76111 D43 2.52955 -0.00001 0.00000 0.00143 0.00143 2.53098 D44 -0.58280 0.00001 0.00000 -0.00504 -0.00504 -0.58785 D45 2.96084 -0.00007 0.00000 -0.00196 -0.00196 2.95888 D46 1.17424 0.00000 0.00000 -0.00143 -0.00143 1.17281 D47 -2.74530 0.00001 0.00000 -0.00526 -0.00526 -2.75056 D48 0.79835 -0.00006 0.00000 -0.00218 -0.00218 0.79617 D49 -0.98826 0.00001 0.00000 -0.00165 -0.00165 -0.98991 D50 1.53269 0.00002 0.00000 -0.00543 -0.00543 1.52726 D51 -1.20685 -0.00005 0.00000 -0.00235 -0.00235 -1.20920 D52 -2.99346 0.00002 0.00000 -0.00182 -0.00182 -2.99527 D53 -0.46161 0.00001 0.00000 -0.00302 -0.00302 -0.46463 D54 1.72387 0.00003 0.00000 -0.00336 -0.00337 1.72050 D55 -2.53040 0.00000 0.00000 -0.00316 -0.00316 -2.53355 D56 0.61148 -0.00004 0.00000 0.00514 0.00514 0.61662 D57 -2.70168 -0.00010 0.00000 0.00288 0.00288 -2.69880 D58 -2.95605 0.00005 0.00000 0.00196 0.00196 -2.95409 D59 0.01398 0.00000 0.00000 -0.00031 -0.00031 0.01367 D60 -1.16052 0.00002 0.00000 0.00043 0.00043 -1.16009 D61 1.80951 -0.00003 0.00000 -0.00183 -0.00183 1.80767 D62 -1.10359 0.00001 0.00000 0.00162 0.00162 -1.10197 D63 0.90779 0.00005 0.00000 0.00055 0.00055 0.90834 D64 2.84878 -0.00002 0.00000 0.00143 0.00143 2.85020 D65 1.01635 0.00005 0.00000 0.00137 0.00137 1.01772 D66 3.02773 0.00009 0.00000 0.00031 0.00031 3.02804 D67 -1.31447 0.00003 0.00000 0.00119 0.00118 -1.31329 D68 -3.13498 0.00001 0.00000 0.00107 0.00107 -3.13391 D69 -1.12360 0.00005 0.00000 0.00000 0.00001 -1.12359 D70 0.81738 -0.00002 0.00000 0.00088 0.00088 0.81826 D71 0.04114 -0.00010 0.00000 0.00148 0.00147 0.04261 D72 -1.83312 -0.00004 0.00000 0.00141 0.00141 -1.83172 D73 2.11119 -0.00008 0.00000 -0.00166 -0.00167 2.10953 D74 0.23694 -0.00002 0.00000 -0.00173 -0.00173 0.23520 D75 -0.50516 0.00001 0.00000 -0.00227 -0.00228 -0.50744 D76 1.20921 0.00006 0.00000 0.00126 0.00126 1.21047 D77 -2.03928 -0.00003 0.00000 -0.00129 -0.00130 -2.04058 D78 -0.32491 0.00002 0.00000 0.00224 0.00224 -0.32267 D79 0.50545 -0.00001 0.00000 0.00328 0.00328 0.50873 D80 -1.20836 -0.00003 0.00000 0.00207 0.00206 -1.20630 D81 0.42799 -0.00001 0.00000 -0.00090 -0.00090 0.42710 D82 1.95948 0.00001 0.00000 -0.00154 -0.00155 1.95793 D83 -1.56436 -0.00001 0.00000 -0.00070 -0.00070 -1.56506 D84 -0.03287 0.00001 0.00000 -0.00134 -0.00135 -0.03422 D85 2.04027 -0.00012 0.00000 0.00308 0.00309 2.04336 D86 -2.71143 -0.00010 0.00000 0.00244 0.00244 -2.70899 D87 0.00015 -0.00001 0.00000 -0.00113 -0.00114 -0.00099 D88 -1.93445 0.00011 0.00000 0.00097 0.00098 -1.93347 D89 1.80132 -0.00003 0.00000 0.00577 0.00576 1.80709 D90 1.93413 -0.00011 0.00000 -0.00224 -0.00224 1.93189 D91 -0.00047 0.00001 0.00000 -0.00013 -0.00013 -0.00060 D92 -2.54788 -0.00014 0.00000 0.00466 0.00466 -2.54323 D93 -1.80165 0.00001 0.00000 -0.00635 -0.00634 -1.80800 D94 2.54693 0.00013 0.00000 -0.00424 -0.00423 2.54270 D95 -0.00048 -0.00001 0.00000 0.00056 0.00056 0.00007 D96 -2.63289 0.00004 0.00000 0.00351 0.00351 -2.62938 D97 -0.42242 0.00003 0.00000 0.00364 0.00364 -0.41878 D98 1.62166 0.00007 0.00000 0.00365 0.00365 1.62531 D99 2.08109 -0.00005 0.00000 0.00212 0.00212 2.08321 D100 -1.99163 -0.00006 0.00000 0.00225 0.00225 -1.98938 D101 0.05245 -0.00002 0.00000 0.00226 0.00226 0.05471 D102 0.45913 -0.00001 0.00000 -0.00295 -0.00296 0.45617 D103 1.56188 -0.00002 0.00000 0.00108 0.00109 1.56296 D104 2.59021 0.00001 0.00000 -0.00290 -0.00291 2.58730 D105 -2.59023 0.00000 0.00000 0.00113 0.00113 -2.58909 D106 -1.56173 0.00004 0.00000 -0.00306 -0.00306 -1.56479 D107 -0.45898 0.00004 0.00000 0.00098 0.00098 -0.45800 D108 -0.05273 0.00002 0.00000 -0.00234 -0.00234 -0.05507 D109 -2.08137 0.00004 0.00000 -0.00220 -0.00220 -2.08357 D110 1.99120 0.00004 0.00000 -0.00216 -0.00216 1.98904 D111 -1.95942 0.00001 0.00000 0.00257 0.00258 -1.95684 D112 0.03362 -0.00002 0.00000 0.00155 0.00155 0.03517 D113 2.71214 0.00012 0.00000 -0.00277 -0.00278 2.70937 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.011416 0.001800 NO RMS Displacement 0.002122 0.001200 NO Predicted change in Energy= 1.187068D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.026905 0.701857 -0.693794 2 6 0 -1.093776 1.354797 0.104088 3 6 0 -0.695262 0.772137 1.436044 4 6 0 -0.694943 -0.768801 1.437737 5 6 0 -1.092054 -1.354689 0.106741 6 6 0 -2.026090 -0.704523 -0.692404 7 1 0 -2.625596 1.245830 -1.417434 8 1 0 -0.935302 2.428608 0.009125 9 1 0 0.297886 1.162512 1.736547 10 1 0 0.297940 -1.158001 1.740419 11 1 0 -0.932275 -2.428515 0.014101 12 1 0 -2.624111 -1.250658 -1.414956 13 6 0 0.623610 0.699857 -1.000838 14 8 0 1.695906 1.164889 -0.207871 15 6 0 2.363867 0.000121 0.345738 16 6 0 0.623653 -0.700907 -1.000157 17 1 0 3.403512 0.000281 -0.008103 18 1 0 2.228282 0.000305 1.434918 19 8 0 1.696457 -1.165185 -0.207380 20 1 0 -1.410126 -1.139862 2.201417 21 1 0 -1.409688 1.144653 2.199688 22 1 0 0.360231 1.415622 -1.756179 23 1 0 0.360310 -1.417259 -1.755002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390567 0.000000 3 C 2.512852 1.507452 0.000000 4 C 2.912109 2.539164 1.540939 0.000000 5 C 2.396703 2.709488 2.539268 1.507485 0.000000 6 C 1.406380 2.396749 2.912374 2.512685 1.390601 7 H 1.085353 2.161800 3.477486 3.992262 3.381946 8 H 2.160408 1.089588 2.199457 3.510289 3.787801 9 H 3.394616 2.153745 1.108619 2.192023 3.305223 10 H 3.845695 3.305844 2.191924 1.108562 2.153990 11 H 3.390952 3.787826 3.510309 2.199481 1.089593 12 H 2.165420 3.381984 3.992538 3.477317 2.161847 13 C 2.668241 2.144580 2.771830 3.137225 2.896790 14 O 3.782835 2.813486 2.928207 3.487598 3.770938 15 C 4.566392 3.721402 3.338121 3.337666 3.719680 16 C 3.014476 2.897385 3.137591 2.772478 2.143900 17 H 5.518316 4.698180 4.413760 4.413533 4.696728 18 H 4.809387 3.826463 3.023712 3.022709 3.824224 19 O 4.193551 3.772627 3.489181 2.929560 2.812540 20 H 3.486344 3.274475 2.180039 1.110127 2.129551 21 H 2.991532 2.129671 1.110101 2.180077 3.275367 22 H 2.708605 2.361870 3.423219 4.010759 3.640636 23 H 3.363868 3.640725 4.011293 3.424564 2.362068 6 7 8 9 10 6 C 0.000000 7 H 2.165398 0.000000 8 H 3.390939 2.508212 0.000000 9 H 3.845320 4.301312 2.471384 0.000000 10 H 3.394906 4.929250 4.169176 2.320516 0.000000 11 H 2.160493 4.291554 4.857126 4.168403 2.471398 12 H 1.085345 2.496489 4.291513 4.928836 4.301553 13 C 3.014684 3.320991 2.537482 2.795250 3.327489 14 O 4.193176 4.488315 2.927000 2.394834 3.338557 15 C 4.565740 5.436479 4.110398 2.748414 2.748533 16 C 2.667558 3.810712 3.639074 3.326861 2.797460 17 H 5.517753 6.315675 4.972161 3.746933 3.747469 18 H 4.808530 5.766053 4.235305 2.273353 2.271832 19 O 3.782171 5.094837 4.459639 3.339614 2.397879 20 H 2.990507 4.501663 4.214924 2.904193 1.769277 21 H 3.487635 3.817360 2.583050 1.769358 2.903298 22 H 3.364693 3.009774 2.412643 3.502441 4.342075 23 H 2.707769 4.015175 4.425093 4.341663 3.505578 11 12 13 14 15 11 H 0.000000 12 H 2.508358 0.000000 13 C 3.638349 3.810996 0.000000 14 O 4.457483 5.094553 1.412398 0.000000 15 C 4.107651 5.435477 2.308980 1.452357 0.000000 16 C 2.536584 3.319978 1.400764 2.293172 2.308943 17 H 4.969767 6.314770 3.033609 2.076569 1.098211 18 H 4.231666 5.764755 2.999541 2.082891 1.097587 19 O 2.924942 4.486965 2.293241 2.330074 1.452347 20 H 2.583277 3.816305 4.216051 4.556751 4.357308 21 H 4.215714 4.503109 3.817789 3.929563 4.357385 22 H 4.425138 4.016438 1.073420 2.060134 3.230519 23 H 2.413118 3.008348 2.262801 3.293163 3.230528 16 17 18 19 20 16 C 0.000000 17 H 3.033719 0.000000 18 H 2.999354 1.861042 0.000000 19 O 1.412430 2.076550 2.082869 0.000000 20 H 3.818248 5.417843 3.889154 3.931133 0.000000 21 H 4.216584 5.417641 3.889632 4.558231 2.284516 22 H 2.262887 3.784247 3.959272 3.293151 5.032617 23 H 1.073453 3.784462 3.959090 2.060089 4.343345 21 22 23 21 H 0.000000 22 H 4.342225 0.000000 23 H 5.033474 2.832881 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.024069 -0.701145 -0.703285 2 6 0 1.094976 -1.354715 0.098781 3 6 0 0.702969 -0.772954 1.433058 4 6 0 0.702458 0.767983 1.435731 5 6 0 1.092916 1.354769 0.103163 6 6 0 2.023079 0.705233 -0.700997 7 1 0 2.619250 -1.244579 -1.430217 8 1 0 0.936174 -2.428487 0.003920 9 1 0 -0.288633 -1.163650 1.738214 10 1 0 -0.288969 1.156860 1.743559 11 1 0 0.932542 2.428631 0.011994 12 1 0 2.617453 1.251906 -1.426147 13 6 0 -0.627930 -0.699302 -0.997235 14 8 0 -1.696237 -1.164980 -0.199279 15 6 0 -2.361607 -0.000651 0.358361 16 6 0 -0.628151 0.701461 -0.995665 17 1 0 -3.402987 -0.000725 0.009658 18 1 0 -2.220645 -0.001508 1.446858 19 8 0 -1.697088 1.165093 -0.197305 20 1 0 1.421356 1.138655 2.196106 21 1 0 1.421205 -1.145859 2.192928 22 1 0 -0.368191 -1.414553 -1.754322 23 1 0 -0.368632 1.418326 -1.751346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9002329 1.0980228 1.0233464 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3786482018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000856 0.000151 -0.000213 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543276191019E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059088 -0.000113446 -0.000083671 2 6 0.000097809 0.000051605 0.000051006 3 6 -0.000008163 0.000015824 -0.000021557 4 6 -0.000007453 -0.000009563 -0.000004587 5 6 0.000101732 -0.000054119 0.000044395 6 6 -0.000061636 0.000117369 -0.000088003 7 1 -0.000008139 0.000001203 0.000006527 8 1 -0.000006267 -0.000000171 0.000005148 9 1 -0.000008219 0.000003161 0.000023350 10 1 0.000003134 -0.000013990 -0.000001897 11 1 -0.000010692 -0.000001909 0.000006160 12 1 -0.000008557 -0.000000705 0.000006579 13 6 -0.000029509 0.000136780 0.000023690 14 8 0.000040087 0.000018331 -0.000032234 15 6 0.000006376 -0.000007772 0.000034172 16 6 -0.000030095 -0.000148758 0.000041489 17 1 0.000001826 -0.000000339 0.000002748 18 1 -0.000012262 0.000003697 -0.000019517 19 8 0.000028018 0.000002899 -0.000018464 20 1 0.000005823 -0.000004782 0.000005185 21 1 0.000004423 0.000004236 0.000003391 22 1 -0.000019970 0.000004180 0.000007756 23 1 -0.000019179 -0.000003733 0.000008333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148758 RMS 0.000043886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122401 RMS 0.000016789 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07731 0.00111 0.00145 0.00163 0.00402 Eigenvalues --- 0.00516 0.01001 0.01026 0.01193 0.01282 Eigenvalues --- 0.01557 0.01662 0.01763 0.01945 0.02097 Eigenvalues --- 0.02224 0.02399 0.02660 0.02696 0.02855 Eigenvalues --- 0.03126 0.03237 0.03476 0.03503 0.03631 Eigenvalues --- 0.04074 0.04422 0.04729 0.04798 0.05049 Eigenvalues --- 0.05301 0.05517 0.06562 0.07491 0.08072 Eigenvalues --- 0.09568 0.10214 0.10465 0.11506 0.12653 Eigenvalues --- 0.17051 0.19110 0.20096 0.21795 0.22563 Eigenvalues --- 0.22908 0.24414 0.25648 0.26090 0.26362 Eigenvalues --- 0.26442 0.26518 0.27630 0.28021 0.28529 Eigenvalues --- 0.29275 0.30373 0.32249 0.35600 0.39349 Eigenvalues --- 0.50778 0.52762 0.60853 Eigenvectors required to have negative eigenvalues: R15 R6 D92 D94 D113 1 -0.55581 -0.52583 0.17261 -0.15707 -0.13832 R2 D89 R21 D86 D85 1 -0.13651 0.12832 0.12493 0.12139 0.11939 RFO step: Lambda0=8.451770286D-08 Lambda=-4.63779678D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052703 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62779 0.00012 0.00000 0.00015 0.00015 2.62794 R2 2.65767 -0.00005 0.00000 -0.00002 -0.00002 2.65765 R3 2.05102 0.00000 0.00000 -0.00001 -0.00001 2.05101 R4 2.84867 0.00000 0.00000 -0.00007 -0.00007 2.84860 R5 2.05902 0.00000 0.00000 -0.00003 -0.00003 2.05899 R6 4.05267 -0.00004 0.00000 0.00024 0.00024 4.05290 R7 2.91195 0.00003 0.00000 0.00005 0.00005 2.91200 R8 2.09499 0.00001 0.00000 -0.00003 -0.00003 2.09495 R9 2.09779 0.00000 0.00000 0.00005 0.00005 2.09784 R10 2.84873 0.00000 0.00000 -0.00008 -0.00008 2.84865 R11 2.09488 0.00001 0.00000 0.00003 0.00003 2.09491 R12 2.09784 0.00000 0.00000 0.00002 0.00002 2.09785 R13 2.62786 0.00012 0.00000 0.00015 0.00015 2.62801 R14 2.05903 0.00000 0.00000 -0.00002 -0.00002 2.05901 R15 4.05138 -0.00004 0.00000 0.00049 0.00049 4.05187 R16 2.05101 0.00000 0.00000 -0.00001 -0.00001 2.05100 R17 4.52558 0.00001 0.00000 0.00411 0.00410 4.52968 R18 4.29601 0.00001 0.00000 -0.00366 -0.00366 4.29235 R19 4.29314 0.00001 0.00000 -0.00257 -0.00257 4.29058 R20 2.66905 0.00001 0.00000 -0.00008 -0.00008 2.66897 R21 2.64706 0.00012 0.00000 0.00017 0.00017 2.64723 R22 2.02847 0.00000 0.00000 -0.00002 -0.00002 2.02845 R23 2.74456 0.00002 0.00000 0.00004 0.00004 2.74460 R24 2.07532 0.00000 0.00000 -0.00004 -0.00004 2.07528 R25 2.07414 -0.00001 0.00000 -0.00001 -0.00001 2.07412 R26 2.74454 0.00001 0.00000 0.00003 0.00003 2.74456 R27 2.66911 0.00001 0.00000 -0.00006 -0.00006 2.66905 R28 2.02853 0.00000 0.00000 -0.00004 -0.00004 2.02849 A1 2.05849 0.00000 0.00000 -0.00002 -0.00002 2.05848 A2 2.11458 0.00000 0.00000 -0.00002 -0.00002 2.11456 A3 2.09691 0.00000 0.00000 0.00006 0.00006 2.09696 A4 2.09774 0.00000 0.00000 -0.00007 -0.00007 2.09767 A5 2.10638 0.00000 0.00000 -0.00001 -0.00001 2.10637 A6 1.66931 0.00000 0.00000 -0.00017 -0.00017 1.66914 A7 2.00367 0.00000 0.00000 0.00006 0.00006 2.00373 A8 1.69662 0.00000 0.00000 0.00030 0.00030 1.69693 A9 1.71085 0.00000 0.00000 -0.00009 -0.00009 1.71076 A10 1.96876 0.00000 0.00000 0.00006 0.00006 1.96882 A11 1.91795 0.00000 0.00000 0.00023 0.00023 1.91819 A12 1.88387 0.00000 0.00000 -0.00011 -0.00011 1.88376 A13 1.93012 0.00000 0.00000 0.00006 0.00006 1.93018 A14 1.91235 0.00000 0.00000 -0.00009 -0.00009 1.91226 A15 1.84617 0.00000 0.00000 -0.00018 -0.00018 1.84599 A16 1.96885 0.00001 0.00000 0.00000 0.00000 1.96886 A17 1.93005 0.00000 0.00000 0.00012 0.00012 1.93016 A18 1.91227 0.00000 0.00000 -0.00004 -0.00004 1.91223 A19 1.91831 0.00000 0.00000 0.00001 0.00001 1.91832 A20 1.88364 0.00000 0.00000 0.00002 0.00002 1.88366 A21 1.84609 0.00000 0.00000 -0.00013 -0.00013 1.84596 A22 2.09742 0.00000 0.00000 0.00009 0.00009 2.09752 A23 2.00366 0.00000 0.00000 0.00002 0.00002 2.00368 A24 1.69766 0.00000 0.00000 -0.00025 -0.00025 1.69741 A25 2.10646 0.00000 0.00000 -0.00008 -0.00008 2.10638 A26 1.66920 0.00000 0.00000 0.00000 0.00000 1.66920 A27 1.71054 0.00000 0.00000 0.00016 0.00016 1.71070 A28 2.05839 0.00000 0.00000 0.00003 0.00003 2.05842 A29 2.09695 0.00000 0.00000 0.00004 0.00004 2.09699 A30 2.11462 0.00000 0.00000 -0.00004 -0.00004 2.11458 A31 1.87888 0.00000 0.00000 -0.00079 -0.00079 1.87809 A32 2.14684 0.00000 0.00000 -0.00060 -0.00060 2.14624 A33 0.92364 0.00000 0.00000 -0.00015 -0.00015 0.92349 A34 2.14754 0.00000 0.00000 -0.00081 -0.00081 2.14673 A35 1.79073 0.00002 0.00000 0.00036 0.00036 1.79108 A36 1.88091 -0.00001 0.00000 -0.00006 -0.00006 1.88085 A37 1.53321 -0.00001 0.00000 -0.00026 -0.00026 1.53295 A38 1.90599 -0.00001 0.00000 0.00001 0.00001 1.90600 A39 1.94100 0.00000 0.00000 -0.00002 -0.00002 1.94098 A40 2.30118 0.00001 0.00000 0.00003 0.00003 2.30121 A41 1.58311 -0.00001 0.00000 -0.00060 -0.00060 1.58251 A42 1.52898 0.00000 0.00000 -0.00142 -0.00142 1.52757 A43 1.87457 0.00000 0.00000 -0.00004 -0.00004 1.87453 A44 1.88857 0.00000 0.00000 -0.00002 -0.00002 1.88856 A45 1.89791 0.00000 0.00000 -0.00005 -0.00005 1.89786 A46 1.86185 0.00002 0.00000 -0.00005 -0.00005 1.86180 A47 2.02269 0.00001 0.00000 0.00016 0.00016 2.02285 A48 1.88856 0.00000 0.00000 0.00001 0.00001 1.88857 A49 1.89789 -0.00001 0.00000 -0.00007 -0.00007 1.89782 A50 1.88092 0.00000 0.00000 0.00000 0.00000 1.88092 A51 1.79037 0.00002 0.00000 0.00072 0.00072 1.79109 A52 1.53402 -0.00001 0.00000 -0.00064 -0.00064 1.53338 A53 1.90605 -0.00002 0.00000 -0.00007 -0.00007 1.90598 A54 2.30095 0.00001 0.00000 0.00011 0.00011 2.30106 A55 1.94085 0.00001 0.00000 0.00000 0.00000 1.94086 A56 1.07163 0.00001 0.00000 0.00097 0.00097 1.07260 A57 1.80971 0.00001 0.00000 0.00211 0.00211 1.81181 A58 1.81143 0.00000 0.00000 0.00115 0.00115 1.81258 A59 1.87450 0.00001 0.00000 0.00001 0.00000 1.87451 D1 -0.61607 0.00001 0.00000 -0.00001 -0.00001 -0.61609 D2 2.95397 0.00001 0.00000 0.00001 0.00001 2.95399 D3 1.15955 0.00001 0.00000 0.00022 0.00022 1.15977 D4 2.69922 0.00000 0.00000 -0.00013 -0.00013 2.69910 D5 -0.01391 0.00000 0.00000 -0.00010 -0.00010 -0.01401 D6 -1.80834 0.00000 0.00000 0.00011 0.00011 -1.80823 D7 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00011 D8 -2.96969 -0.00001 0.00000 -0.00018 -0.00018 -2.96987 D9 2.96962 0.00001 0.00000 0.00009 0.00009 2.96971 D10 0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00005 D11 0.58643 -0.00001 0.00000 0.00033 0.00033 0.58676 D12 2.74891 0.00000 0.00000 0.00062 0.00062 2.74953 D13 -1.52887 -0.00001 0.00000 0.00048 0.00048 -1.52839 D14 -2.95970 0.00000 0.00000 0.00029 0.00029 -2.95941 D15 -0.79722 0.00000 0.00000 0.00058 0.00058 -0.79663 D16 1.20819 0.00000 0.00000 0.00044 0.00044 1.20862 D17 -1.17379 0.00000 0.00000 0.00036 0.00036 -1.17343 D18 0.98869 0.00000 0.00000 0.00065 0.00065 0.98934 D19 2.99410 0.00000 0.00000 0.00050 0.00050 2.99460 D20 -3.02635 0.00000 0.00000 -0.00072 -0.00072 -3.02707 D21 -1.01593 0.00000 0.00000 -0.00057 -0.00057 -1.01650 D22 1.31500 0.00000 0.00000 -0.00066 -0.00066 1.31434 D23 -0.90651 0.00000 0.00000 -0.00077 -0.00077 -0.90727 D24 1.10390 -0.00001 0.00000 -0.00062 -0.00062 1.10329 D25 -2.84835 0.00000 0.00000 -0.00071 -0.00071 -2.84905 D26 1.12528 0.00000 0.00000 -0.00066 -0.00066 1.12462 D27 3.13569 -0.00001 0.00000 -0.00051 -0.00051 3.13519 D28 -0.81656 0.00000 0.00000 -0.00060 -0.00060 -0.81716 D29 0.00087 0.00000 0.00000 -0.00053 -0.00053 0.00034 D30 2.15709 0.00000 0.00000 -0.00042 -0.00042 2.15667 D31 -2.09789 0.00000 0.00000 -0.00053 -0.00053 -2.09842 D32 -2.15489 0.00000 0.00000 -0.00092 -0.00092 -2.15581 D33 0.00134 0.00000 0.00000 -0.00081 -0.00081 0.00053 D34 2.02954 0.00000 0.00000 -0.00092 -0.00092 2.02862 D35 2.09990 0.00000 0.00000 -0.00068 -0.00068 2.09922 D36 -2.02706 0.00000 0.00000 -0.00058 -0.00058 -2.02764 D37 0.00115 0.00000 0.00000 -0.00069 -0.00069 0.00046 D38 -0.73184 0.00000 0.00000 0.00001 0.00001 -0.73183 D39 -1.72294 0.00000 0.00000 0.00061 0.00061 -1.72233 D40 1.45297 0.00000 0.00000 0.00029 0.00029 1.45326 D41 0.46187 0.00001 0.00000 0.00090 0.00090 0.46277 D42 -2.76111 0.00000 0.00000 0.00012 0.00012 -2.76099 D43 2.53098 0.00000 0.00000 0.00072 0.00072 2.53170 D44 -0.58785 0.00001 0.00000 0.00051 0.00051 -0.58734 D45 2.95888 0.00001 0.00000 0.00044 0.00044 2.95932 D46 1.17281 0.00000 0.00000 0.00038 0.00038 1.17318 D47 -2.75056 0.00000 0.00000 0.00034 0.00034 -2.75021 D48 0.79617 0.00000 0.00000 0.00028 0.00028 0.79645 D49 -0.98991 0.00000 0.00000 0.00021 0.00021 -0.98969 D50 1.52726 0.00001 0.00000 0.00047 0.00047 1.52773 D51 -1.20920 0.00001 0.00000 0.00041 0.00041 -1.20879 D52 -2.99527 0.00000 0.00000 0.00035 0.00035 -2.99493 D53 -0.46463 0.00000 0.00000 0.00063 0.00063 -0.46400 D54 1.72050 0.00001 0.00000 0.00073 0.00073 1.72123 D55 -2.53355 0.00000 0.00000 0.00069 0.00069 -2.53286 D56 0.61662 -0.00001 0.00000 -0.00022 -0.00022 0.61640 D57 -2.69880 0.00000 0.00000 -0.00004 -0.00004 -2.69884 D58 -2.95409 -0.00001 0.00000 -0.00012 -0.00012 -2.95421 D59 0.01367 0.00000 0.00000 0.00006 0.00006 0.01373 D60 -1.16009 -0.00001 0.00000 0.00005 0.00006 -1.16003 D61 1.80767 0.00000 0.00000 0.00024 0.00024 1.80791 D62 -1.10197 0.00000 0.00000 -0.00054 -0.00054 -1.10251 D63 0.90834 -0.00001 0.00000 -0.00029 -0.00029 0.90805 D64 2.85020 0.00000 0.00000 -0.00040 -0.00040 2.84980 D65 1.01772 0.00000 0.00000 -0.00050 -0.00050 1.01723 D66 3.02804 -0.00001 0.00000 -0.00024 -0.00024 3.02779 D67 -1.31329 0.00000 0.00000 -0.00035 -0.00035 -1.31364 D68 -3.13391 0.00000 0.00000 -0.00055 -0.00055 -3.13445 D69 -1.12359 -0.00001 0.00000 -0.00029 -0.00029 -1.12389 D70 0.81826 0.00000 0.00000 -0.00040 -0.00040 0.81787 D71 0.04261 0.00001 0.00000 -0.00029 -0.00029 0.04232 D72 -1.83172 0.00000 0.00000 -0.00027 -0.00027 -1.83199 D73 2.10953 0.00000 0.00000 -0.00050 -0.00050 2.10903 D74 0.23520 0.00000 0.00000 -0.00048 -0.00048 0.23472 D75 -0.50744 -0.00001 0.00000 -0.00065 -0.00065 -0.50809 D76 1.21047 0.00000 0.00000 -0.00025 -0.00025 1.21022 D77 -2.04058 -0.00001 0.00000 0.00011 0.00011 -2.04047 D78 -0.32267 0.00000 0.00000 0.00051 0.00051 -0.32216 D79 0.50873 0.00000 0.00000 -0.00007 -0.00006 0.50867 D80 -1.20630 0.00000 0.00000 -0.00206 -0.00206 -1.20836 D81 0.42710 0.00000 0.00000 0.00024 0.00024 0.42734 D82 1.95793 -0.00001 0.00000 -0.00143 -0.00143 1.95650 D83 -1.56506 0.00000 0.00000 0.00014 0.00014 -1.56492 D84 -0.03422 0.00000 0.00000 -0.00153 -0.00153 -0.03575 D85 2.04336 0.00000 0.00000 0.00009 0.00009 2.04345 D86 -2.70899 -0.00001 0.00000 -0.00158 -0.00158 -2.71057 D87 -0.00099 0.00000 0.00000 0.00058 0.00058 -0.00040 D88 -1.93347 -0.00001 0.00000 -0.00022 -0.00022 -1.93369 D89 1.80709 -0.00001 0.00000 -0.00029 -0.00029 1.80680 D90 1.93189 0.00001 0.00000 0.00097 0.00097 1.93286 D91 -0.00060 0.00000 0.00000 0.00017 0.00017 -0.00043 D92 -2.54323 0.00000 0.00000 0.00010 0.00010 -2.54313 D93 -1.80800 0.00002 0.00000 0.00101 0.00101 -1.80699 D94 2.54270 0.00000 0.00000 0.00020 0.00020 2.54290 D95 0.00007 0.00000 0.00000 0.00014 0.00014 0.00021 D96 -2.62938 0.00000 0.00000 0.00117 0.00117 -2.62821 D97 -0.41878 0.00000 0.00000 0.00133 0.00133 -0.41746 D98 1.62531 -0.00001 0.00000 0.00119 0.00119 1.62651 D99 2.08321 0.00001 0.00000 0.00225 0.00225 2.08545 D100 -1.98938 0.00001 0.00000 0.00240 0.00240 -1.98698 D101 0.05471 0.00001 0.00000 0.00227 0.00227 0.05698 D102 0.45617 0.00000 0.00000 -0.00038 -0.00038 0.45580 D103 1.56296 0.00001 0.00000 0.00113 0.00113 1.56409 D104 2.58730 0.00000 0.00000 -0.00032 -0.00033 2.58697 D105 -2.58909 0.00000 0.00000 0.00118 0.00118 -2.58792 D106 -1.56479 -0.00001 0.00000 -0.00025 -0.00025 -1.56504 D107 -0.45800 0.00000 0.00000 0.00125 0.00125 -0.45675 D108 -0.05507 -0.00001 0.00000 -0.00217 -0.00217 -0.05724 D109 -2.08357 -0.00001 0.00000 -0.00213 -0.00213 -2.08570 D110 1.98904 -0.00001 0.00000 -0.00229 -0.00229 1.98675 D111 -1.95684 0.00001 0.00000 0.00095 0.00095 -1.95589 D112 0.03517 0.00001 0.00000 0.00127 0.00127 0.03644 D113 2.70937 0.00001 0.00000 0.00137 0.00137 2.71074 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003683 0.001800 NO RMS Displacement 0.000527 0.001200 YES Predicted change in Energy=-1.896331D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.026737 0.702055 -0.693731 2 6 0 -1.093419 1.354805 0.104226 3 6 0 -0.695119 0.771954 1.436121 4 6 0 -0.694709 -0.769010 1.437644 5 6 0 -1.092247 -1.354764 0.106767 6 6 0 -2.026200 -0.704313 -0.692382 7 1 0 -2.625373 1.246218 -1.417266 8 1 0 -0.934736 2.428573 0.009313 9 1 0 0.297798 1.162410 1.737214 10 1 0 0.298244 -1.158315 1.740027 11 1 0 -0.932850 -2.428631 0.014087 12 1 0 -2.624443 -1.250341 -1.414825 13 6 0 0.623684 0.699716 -1.001292 14 8 0 1.696549 1.165059 -0.209354 15 6 0 2.363722 0.000530 0.345765 16 6 0 0.623815 -0.701136 -1.000176 17 1 0 3.403876 0.000590 -0.006509 18 1 0 2.226333 0.001130 1.434712 19 8 0 1.697151 -1.164998 -0.207932 20 1 0 -1.409612 -1.140157 2.201559 21 1 0 -1.409858 1.144259 2.199613 22 1 0 0.359638 1.415246 -1.756609 23 1 0 0.360018 -1.417810 -1.754529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390648 0.000000 3 C 2.512839 1.507415 0.000000 4 C 2.912232 2.539205 1.540965 0.000000 5 C 2.396784 2.709571 2.539256 1.507441 0.000000 6 C 1.406368 2.396796 2.912329 2.512781 1.390681 7 H 1.085348 2.161854 3.477445 3.992383 3.382049 8 H 2.160463 1.089572 2.199451 3.510311 3.787868 9 H 3.394832 2.153868 1.108601 2.192075 3.305563 10 H 3.845737 3.305804 2.192046 1.108580 2.153972 11 H 3.390987 3.787915 3.510333 2.199447 1.089581 12 H 2.165428 3.382061 3.992475 3.477375 2.161891 13 C 2.668208 2.144704 2.772263 3.137471 2.897085 14 O 3.783101 2.813940 2.929538 3.488745 3.771847 15 C 4.566051 3.720784 3.337736 3.337423 3.719901 16 C 3.014677 2.897498 3.137694 2.772378 2.144160 17 H 5.518686 4.698066 4.413383 4.413192 4.697333 18 H 4.807304 3.824053 3.021432 3.020862 3.822939 19 O 4.193952 3.772815 3.489648 2.930140 2.813502 20 H 3.486731 3.274693 2.180037 1.110136 2.129538 21 H 2.991241 2.129579 1.110127 2.180053 3.275057 22 H 2.707977 2.361723 3.423428 4.010720 3.640480 23 H 3.363885 3.640721 4.011063 3.423939 2.361667 6 7 8 9 10 6 C 0.000000 7 H 2.165418 0.000000 8 H 3.390965 2.508255 0.000000 9 H 3.845589 4.301476 2.471427 0.000000 10 H 3.394963 4.929281 4.169098 2.320726 0.000000 11 H 2.160506 4.291610 4.857207 4.168841 2.471470 12 H 1.085341 2.496560 4.291584 4.929118 4.301588 13 C 3.014731 3.320853 2.537507 2.796373 3.327615 14 O 4.193653 4.488279 2.927105 2.397006 3.339672 15 C 4.565738 5.436091 4.109552 2.748479 2.748288 16 C 2.667831 3.810954 3.639125 3.327521 2.797092 17 H 5.518427 6.316143 4.971811 3.746748 3.746785 18 H 4.806892 5.763945 4.232800 2.271415 2.270475 19 O 3.782891 5.095161 4.459571 3.340450 2.398235 20 H 2.990825 4.502083 4.215125 2.903907 1.769213 21 H 3.487224 3.817026 2.583141 1.769245 2.903563 22 H 3.364124 3.008989 2.412615 3.503505 4.342056 23 H 2.707632 4.015389 4.425177 4.342082 3.504722 11 12 13 14 15 11 H 0.000000 12 H 2.508315 0.000000 13 C 3.638729 3.811045 0.000000 14 O 4.458506 5.094928 1.412357 0.000000 15 C 4.108312 5.435637 2.308930 1.452379 0.000000 16 C 2.536962 3.320352 1.400853 2.293217 2.308933 17 H 4.970788 6.315760 3.034442 2.076560 1.098188 18 H 4.231117 5.763338 2.998436 2.082871 1.097579 19 O 2.926256 4.487767 2.293231 2.330057 1.452360 20 H 2.583118 3.816568 4.216358 4.557933 4.356970 21 H 4.215401 4.502609 3.818207 3.931071 4.357152 22 H 4.425075 4.015833 1.073409 2.060078 3.230751 23 H 2.412731 3.008397 2.262919 3.293189 3.230751 16 17 18 19 20 16 C 0.000000 17 H 3.034557 0.000000 18 H 2.998320 1.861109 0.000000 19 O 1.412399 2.076553 2.082826 0.000000 20 H 3.818202 5.417244 3.887246 3.931697 0.000000 21 H 4.216629 5.417286 3.887634 4.558776 2.284417 22 H 2.262975 3.785695 3.958383 3.293175 5.032636 23 H 1.073433 3.785829 3.958254 2.060049 4.342731 21 22 23 21 H 0.000000 22 H 4.342377 0.000000 23 H 5.033080 2.833058 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.023797 -0.702134 -0.702971 2 6 0 1.094613 -1.354769 0.099890 3 6 0 0.703213 -0.771737 1.433749 4 6 0 0.702824 0.769227 1.435070 5 6 0 1.093478 1.354801 0.102077 6 6 0 2.023279 0.704234 -0.701806 7 1 0 2.618676 -1.246398 -1.429521 8 1 0 0.935431 -2.428548 0.005941 9 1 0 -0.288137 -1.162144 1.740026 10 1 0 -0.288548 1.158581 1.742534 11 1 0 0.933614 2.428657 0.010080 12 1 0 2.617782 1.250161 -1.427406 13 6 0 -0.628180 -0.699810 -0.996819 14 8 0 -1.696939 -1.165037 -0.199279 15 6 0 -2.361221 -0.000428 0.359129 16 6 0 -0.628292 0.701043 -0.995888 17 1 0 -3.403183 -0.000525 0.012239 18 1 0 -2.218201 -0.000886 1.447350 19 8 0 -1.697513 1.165019 -0.198164 20 1 0 1.421672 1.140468 2.195228 21 1 0 1.421888 -1.143948 2.193584 22 1 0 -0.368051 -1.415443 -1.753396 23 1 0 -0.368395 1.417614 -1.751690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000588 1.0978603 1.0232344 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3682053090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000367 -0.000067 0.000066 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543297876231E-02 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004269 -0.000056359 -0.000020766 2 6 0.000024595 0.000008826 -0.000007821 3 6 -0.000003698 0.000000752 0.000002817 4 6 -0.000005522 0.000000434 0.000008199 5 6 0.000019782 -0.000008911 -0.000006220 6 6 0.000005764 0.000055439 -0.000018394 7 1 -0.000003805 -0.000000525 0.000004159 8 1 -0.000005123 0.000003307 0.000004508 9 1 -0.000003137 -0.000000768 0.000002340 10 1 -0.000000191 -0.000002707 -0.000006778 11 1 -0.000004422 -0.000002330 0.000001730 12 1 -0.000003104 0.000000261 0.000003876 13 6 -0.000023837 0.000023625 0.000013209 14 8 0.000019474 0.000002705 -0.000004216 15 6 -0.000000763 -0.000002299 0.000009911 16 6 -0.000012410 -0.000028478 0.000010237 17 1 -0.000000347 -0.000001242 -0.000000061 18 1 0.000003755 0.000004840 -0.000004067 19 8 0.000003525 0.000002557 0.000002233 20 1 0.000003333 -0.000002532 0.000003389 21 1 0.000003021 0.000002561 0.000002247 22 1 -0.000011986 0.000003006 0.000000504 23 1 -0.000009173 -0.000002163 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056359 RMS 0.000013136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038631 RMS 0.000004966 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07411 0.00098 0.00156 0.00168 0.00397 Eigenvalues --- 0.00510 0.01006 0.01027 0.01191 0.01301 Eigenvalues --- 0.01560 0.01663 0.01764 0.01936 0.02111 Eigenvalues --- 0.02203 0.02399 0.02661 0.02696 0.02855 Eigenvalues --- 0.03113 0.03235 0.03476 0.03503 0.03623 Eigenvalues --- 0.04072 0.04415 0.04728 0.04799 0.05048 Eigenvalues --- 0.05299 0.05512 0.06481 0.07495 0.08074 Eigenvalues --- 0.09568 0.10220 0.10465 0.11506 0.12657 Eigenvalues --- 0.17052 0.19118 0.20106 0.21798 0.22563 Eigenvalues --- 0.22909 0.24415 0.25648 0.26093 0.26362 Eigenvalues --- 0.26443 0.26519 0.27630 0.28026 0.28529 Eigenvalues --- 0.29275 0.30375 0.32249 0.35677 0.39459 Eigenvalues --- 0.50777 0.52762 0.60940 Eigenvectors required to have negative eigenvalues: R15 R6 D92 D94 D113 1 -0.55444 -0.52504 0.17209 -0.15468 -0.13375 R2 D89 R21 D85 D56 1 -0.13167 0.12983 0.12097 0.11759 0.11735 RFO step: Lambda0=1.350151793D-08 Lambda=-5.30542131D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017351 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62794 0.00002 0.00000 0.00000 0.00000 2.62794 R2 2.65765 -0.00004 0.00000 -0.00006 -0.00006 2.65759 R3 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R4 2.84860 0.00001 0.00000 0.00002 0.00002 2.84862 R5 2.05899 0.00000 0.00000 0.00001 0.00001 2.05900 R6 4.05290 -0.00002 0.00000 -0.00009 -0.00009 4.05282 R7 2.91200 0.00000 0.00000 0.00001 0.00001 2.91201 R8 2.09495 0.00000 0.00000 -0.00001 -0.00001 2.09494 R9 2.09784 0.00000 0.00000 0.00001 0.00001 2.09784 R10 2.84865 0.00000 0.00000 0.00000 0.00000 2.84865 R11 2.09491 0.00000 0.00000 0.00002 0.00002 2.09493 R12 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R13 2.62801 0.00001 0.00000 -0.00002 -0.00002 2.62799 R14 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R15 4.05187 -0.00003 0.00000 0.00023 0.00023 4.05211 R16 2.05100 0.00000 0.00000 0.00001 0.00001 2.05100 R17 4.52968 0.00000 0.00000 0.00124 0.00124 4.53092 R18 4.29235 0.00000 0.00000 -0.00086 -0.00086 4.29149 R19 4.29058 0.00000 0.00000 0.00020 0.00020 4.29078 R20 2.66897 0.00001 0.00000 0.00001 0.00001 2.66898 R21 2.64723 0.00002 0.00000 0.00000 0.00000 2.64723 R22 2.02845 0.00000 0.00000 0.00002 0.00002 2.02847 R23 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R24 2.07528 0.00000 0.00000 0.00000 0.00000 2.07527 R25 2.07412 0.00000 0.00000 -0.00002 -0.00002 2.07411 R26 2.74456 0.00000 0.00000 0.00001 0.00001 2.74457 R27 2.66905 0.00000 0.00000 -0.00001 -0.00001 2.66904 R28 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 A1 2.05848 0.00000 0.00000 0.00002 0.00002 2.05850 A2 2.11456 0.00000 0.00000 -0.00001 -0.00001 2.11455 A3 2.09696 0.00000 0.00000 0.00001 0.00001 2.09697 A4 2.09767 0.00000 0.00000 -0.00001 -0.00001 2.09766 A5 2.10637 0.00000 0.00000 0.00001 0.00001 2.10638 A6 1.66914 -0.00001 0.00000 -0.00016 -0.00016 1.66898 A7 2.00373 0.00000 0.00000 -0.00003 -0.00003 2.00370 A8 1.69693 0.00000 0.00000 0.00013 0.00013 1.69706 A9 1.71076 0.00000 0.00000 0.00010 0.00010 1.71087 A10 1.96882 0.00000 0.00000 0.00003 0.00003 1.96885 A11 1.91819 0.00000 0.00000 0.00003 0.00003 1.91822 A12 1.88376 0.00000 0.00000 -0.00002 -0.00002 1.88374 A13 1.93018 0.00000 0.00000 -0.00002 -0.00002 1.93017 A14 1.91226 0.00000 0.00000 0.00001 0.00001 1.91227 A15 1.84599 0.00000 0.00000 -0.00004 -0.00004 1.84596 A16 1.96886 0.00000 0.00000 0.00000 0.00000 1.96885 A17 1.93016 0.00000 0.00000 0.00000 0.00000 1.93017 A18 1.91223 0.00000 0.00000 0.00004 0.00004 1.91226 A19 1.91832 0.00000 0.00000 -0.00008 -0.00008 1.91824 A20 1.88366 0.00000 0.00000 0.00006 0.00006 1.88373 A21 1.84596 0.00000 0.00000 -0.00001 -0.00001 1.84595 A22 2.09752 0.00000 0.00000 0.00008 0.00008 2.09759 A23 2.00368 0.00000 0.00000 -0.00001 -0.00001 2.00367 A24 1.69741 0.00000 0.00000 -0.00014 -0.00014 1.69727 A25 2.10638 0.00000 0.00000 -0.00002 -0.00002 2.10636 A26 1.66920 -0.00001 0.00000 -0.00012 -0.00012 1.66908 A27 1.71070 0.00000 0.00000 0.00014 0.00014 1.71084 A28 2.05842 0.00000 0.00000 0.00005 0.00005 2.05847 A29 2.09699 0.00000 0.00000 0.00000 0.00000 2.09699 A30 2.11458 0.00000 0.00000 -0.00003 -0.00003 2.11455 A31 1.87809 0.00000 0.00000 -0.00019 -0.00019 1.87789 A32 2.14624 0.00000 0.00000 0.00011 0.00011 2.14635 A33 0.92349 0.00000 0.00000 -0.00008 -0.00008 0.92341 A34 2.14673 0.00000 0.00000 -0.00017 -0.00017 2.14656 A35 1.79108 0.00000 0.00000 0.00010 0.00010 1.79118 A36 1.88085 0.00000 0.00000 0.00000 0.00000 1.88085 A37 1.53295 0.00000 0.00000 -0.00006 -0.00006 1.53289 A38 1.90600 0.00000 0.00000 0.00000 0.00000 1.90600 A39 1.94098 0.00000 0.00000 -0.00001 -0.00001 1.94097 A40 2.30121 0.00000 0.00000 -0.00001 -0.00001 2.30121 A41 1.58251 0.00000 0.00000 -0.00022 -0.00022 1.58229 A42 1.52757 0.00000 0.00000 -0.00045 -0.00045 1.52712 A43 1.87453 0.00000 0.00000 -0.00001 -0.00001 1.87452 A44 1.88856 0.00000 0.00000 -0.00001 -0.00001 1.88855 A45 1.89786 0.00000 0.00000 -0.00001 -0.00001 1.89785 A46 1.86180 0.00000 0.00000 -0.00001 -0.00001 1.86179 A47 2.02285 0.00000 0.00000 0.00001 0.00001 2.02286 A48 1.88857 0.00000 0.00000 -0.00001 -0.00001 1.88856 A49 1.89782 0.00000 0.00000 0.00003 0.00003 1.89785 A50 1.88092 0.00000 0.00000 0.00001 0.00001 1.88093 A51 1.79109 0.00000 0.00000 0.00010 0.00010 1.79119 A52 1.53338 0.00000 0.00000 -0.00024 -0.00024 1.53313 A53 1.90598 0.00000 0.00000 -0.00001 -0.00001 1.90597 A54 2.30106 0.00000 0.00000 0.00005 0.00005 2.30111 A55 1.94086 0.00000 0.00000 0.00005 0.00005 1.94091 A56 1.07260 0.00000 0.00000 0.00009 0.00009 1.07269 A57 1.81181 0.00000 0.00000 0.00047 0.00047 1.81228 A58 1.81258 0.00000 0.00000 -0.00011 -0.00011 1.81247 A59 1.87451 0.00000 0.00000 0.00001 0.00001 1.87452 D1 -0.61609 0.00000 0.00000 0.00007 0.00007 -0.61602 D2 2.95399 0.00000 0.00000 0.00016 0.00016 2.95414 D3 1.15977 0.00000 0.00000 0.00013 0.00013 1.15990 D4 2.69910 0.00000 0.00000 -0.00005 -0.00005 2.69904 D5 -0.01401 0.00000 0.00000 0.00003 0.00003 -0.01398 D6 -1.80823 0.00000 0.00000 0.00000 0.00000 -1.80822 D7 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00007 D8 -2.96987 0.00000 0.00000 -0.00010 -0.00010 -2.96997 D9 2.96971 0.00000 0.00000 0.00016 0.00016 2.96988 D10 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D11 0.58676 -0.00001 0.00000 0.00003 0.00003 0.58679 D12 2.74953 -0.00001 0.00000 0.00005 0.00005 2.74958 D13 -1.52839 -0.00001 0.00000 0.00001 0.00001 -1.52839 D14 -2.95941 0.00000 0.00000 -0.00005 -0.00005 -2.95945 D15 -0.79663 0.00000 0.00000 -0.00002 -0.00002 -0.79666 D16 1.20862 0.00000 0.00000 -0.00007 -0.00007 1.20856 D17 -1.17343 0.00000 0.00000 0.00013 0.00013 -1.17330 D18 0.98934 0.00000 0.00000 0.00015 0.00015 0.98950 D19 2.99460 0.00000 0.00000 0.00011 0.00011 2.99471 D20 -3.02707 0.00000 0.00000 -0.00033 -0.00033 -3.02739 D21 -1.01650 0.00000 0.00000 -0.00028 -0.00028 -1.01678 D22 1.31434 0.00000 0.00000 -0.00031 -0.00031 1.31403 D23 -0.90727 0.00000 0.00000 -0.00034 -0.00034 -0.90761 D24 1.10329 0.00000 0.00000 -0.00029 -0.00029 1.10299 D25 -2.84905 0.00000 0.00000 -0.00032 -0.00032 -2.84938 D26 1.12462 0.00000 0.00000 -0.00032 -0.00032 1.12430 D27 3.13519 0.00000 0.00000 -0.00027 -0.00027 3.13491 D28 -0.81716 0.00000 0.00000 -0.00030 -0.00030 -0.81746 D29 0.00034 0.00000 0.00000 -0.00021 -0.00021 0.00013 D30 2.15667 0.00000 0.00000 -0.00032 -0.00032 2.15635 D31 -2.09842 0.00000 0.00000 -0.00031 -0.00031 -2.09873 D32 -2.15581 0.00000 0.00000 -0.00026 -0.00026 -2.15606 D33 0.00053 0.00000 0.00000 -0.00037 -0.00037 0.00016 D34 2.02862 0.00000 0.00000 -0.00036 -0.00036 2.02826 D35 2.09922 0.00000 0.00000 -0.00021 -0.00021 2.09901 D36 -2.02764 0.00000 0.00000 -0.00032 -0.00032 -2.02795 D37 0.00046 0.00000 0.00000 -0.00031 -0.00031 0.00015 D38 -0.73183 0.00000 0.00000 0.00013 0.00013 -0.73171 D39 -1.72233 0.00000 0.00000 0.00033 0.00033 -1.72200 D40 1.45326 0.00000 0.00000 0.00017 0.00017 1.45344 D41 0.46277 0.00000 0.00000 0.00038 0.00038 0.46315 D42 -2.76099 0.00000 0.00000 0.00016 0.00016 -2.76084 D43 2.53170 0.00000 0.00000 0.00036 0.00036 2.53206 D44 -0.58734 0.00001 0.00000 0.00032 0.00032 -0.58702 D45 2.95932 0.00000 0.00000 0.00020 0.00020 2.95952 D46 1.17318 0.00000 0.00000 0.00011 0.00011 1.17330 D47 -2.75021 0.00001 0.00000 0.00039 0.00039 -2.74983 D48 0.79645 0.00000 0.00000 0.00026 0.00026 0.79671 D49 -0.98969 0.00000 0.00000 0.00018 0.00018 -0.98951 D50 1.52773 0.00001 0.00000 0.00041 0.00041 1.52815 D51 -1.20879 0.00000 0.00000 0.00029 0.00029 -1.20850 D52 -2.99493 0.00000 0.00000 0.00020 0.00020 -2.99473 D53 -0.46400 0.00000 0.00000 0.00044 0.00044 -0.46356 D54 1.72123 0.00000 0.00000 0.00037 0.00037 1.72160 D55 -2.53286 0.00000 0.00000 0.00040 0.00040 -2.53246 D56 0.61640 0.00000 0.00000 -0.00023 -0.00023 0.61617 D57 -2.69884 0.00000 0.00000 -0.00008 -0.00008 -2.69892 D58 -2.95421 0.00000 0.00000 -0.00009 -0.00009 -2.95430 D59 0.01373 0.00000 0.00000 0.00006 0.00006 0.01379 D60 -1.16003 0.00000 0.00000 -0.00001 -0.00001 -1.16004 D61 1.80791 0.00000 0.00000 0.00014 0.00014 1.80805 D62 -1.10251 0.00000 0.00000 -0.00026 -0.00026 -1.10278 D63 0.90805 0.00000 0.00000 -0.00022 -0.00022 0.90783 D64 2.84980 0.00000 0.00000 -0.00022 -0.00022 2.84958 D65 1.01723 0.00000 0.00000 -0.00024 -0.00024 1.01699 D66 3.02779 0.00000 0.00000 -0.00019 -0.00019 3.02760 D67 -1.31364 0.00000 0.00000 -0.00019 -0.00019 -1.31383 D68 -3.13445 0.00000 0.00000 -0.00025 -0.00025 -3.13470 D69 -1.12389 0.00000 0.00000 -0.00021 -0.00021 -1.12410 D70 0.81787 0.00000 0.00000 -0.00021 -0.00021 0.81766 D71 0.04232 0.00000 0.00000 -0.00022 -0.00022 0.04210 D72 -1.83199 0.00000 0.00000 -0.00022 -0.00022 -1.83221 D73 2.10903 0.00000 0.00000 0.00006 0.00006 2.10909 D74 0.23472 0.00000 0.00000 0.00006 0.00006 0.23478 D75 -0.50809 0.00000 0.00000 -0.00018 -0.00018 -0.50826 D76 1.21022 0.00000 0.00000 -0.00053 -0.00053 1.20969 D77 -2.04047 0.00000 0.00000 0.00024 0.00024 -2.04023 D78 -0.32216 0.00000 0.00000 -0.00011 -0.00011 -0.32228 D79 0.50867 0.00000 0.00000 -0.00021 -0.00021 0.50846 D80 -1.20836 0.00000 0.00000 -0.00082 -0.00082 -1.20918 D81 0.42734 0.00000 0.00000 0.00017 0.00017 0.42751 D82 1.95650 0.00000 0.00000 -0.00037 -0.00037 1.95613 D83 -1.56492 0.00000 0.00000 0.00012 0.00012 -1.56480 D84 -0.03575 0.00000 0.00000 -0.00042 -0.00042 -0.03618 D85 2.04345 0.00000 0.00000 0.00014 0.00014 2.04359 D86 -2.71057 0.00000 0.00000 -0.00040 -0.00040 -2.71097 D87 -0.00040 0.00000 0.00000 0.00028 0.00028 -0.00012 D88 -1.93369 0.00000 0.00000 0.00016 0.00016 -1.93353 D89 1.80680 -0.00001 0.00000 -0.00003 -0.00003 1.80677 D90 1.93286 0.00000 0.00000 0.00040 0.00040 1.93326 D91 -0.00043 0.00000 0.00000 0.00028 0.00028 -0.00016 D92 -2.54313 0.00000 0.00000 0.00008 0.00008 -2.54305 D93 -1.80699 0.00001 0.00000 0.00037 0.00037 -1.80662 D94 2.54290 0.00000 0.00000 0.00025 0.00025 2.54315 D95 0.00021 0.00000 0.00000 0.00005 0.00005 0.00026 D96 -2.62821 0.00000 0.00000 0.00001 0.00001 -2.62820 D97 -0.41746 0.00000 0.00000 0.00001 0.00001 -0.41745 D98 1.62651 0.00000 0.00000 0.00003 0.00003 1.62653 D99 2.08545 0.00000 0.00000 0.00038 0.00038 2.08583 D100 -1.98698 0.00000 0.00000 0.00038 0.00038 -1.98660 D101 0.05698 0.00000 0.00000 0.00040 0.00040 0.05738 D102 0.45580 0.00000 0.00000 0.00027 0.00027 0.45606 D103 1.56409 0.00000 0.00000 0.00041 0.00041 1.56450 D104 2.58697 0.00000 0.00000 0.00026 0.00026 2.58723 D105 -2.58792 0.00000 0.00000 0.00041 0.00041 -2.58751 D106 -1.56504 0.00000 0.00000 0.00027 0.00027 -1.56477 D107 -0.45675 0.00000 0.00000 0.00042 0.00042 -0.45633 D108 -0.05724 0.00000 0.00000 -0.00024 -0.00024 -0.05747 D109 -2.08570 0.00000 0.00000 -0.00022 -0.00022 -2.08592 D110 1.98675 0.00000 0.00000 -0.00024 -0.00024 1.98651 D111 -1.95589 0.00000 0.00000 -0.00007 -0.00007 -1.95596 D112 0.03644 0.00000 0.00000 -0.00002 -0.00002 0.03642 D113 2.71074 0.00000 0.00000 0.00014 0.00014 2.71088 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001010 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-1.977631D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4064 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5074 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(2,13) 2.1447 -DE/DX = 0.0 ! ! R7 R(3,4) 1.541 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1086 -DE/DX = 0.0 ! ! R9 R(3,21) 1.1101 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5074 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1086 -DE/DX = 0.0 ! ! R12 R(4,20) 1.1101 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3907 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0896 -DE/DX = 0.0 ! ! R15 R(5,16) 2.1442 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0853 -DE/DX = 0.0 ! ! R17 R(9,14) 2.397 -DE/DX = 0.0 ! ! R18 R(9,18) 2.2714 -DE/DX = 0.0 ! ! R19 R(10,18) 2.2705 -DE/DX = 0.0 ! ! R20 R(13,14) 1.4124 -DE/DX = 0.0 ! ! R21 R(13,16) 1.4009 -DE/DX = 0.0 ! ! R22 R(13,22) 1.0734 -DE/DX = 0.0 ! ! R23 R(14,15) 1.4524 -DE/DX = 0.0 ! ! R24 R(15,17) 1.0982 -DE/DX = 0.0 ! ! R25 R(15,18) 1.0976 -DE/DX = 0.0 ! ! R26 R(15,19) 1.4524 -DE/DX = 0.0 ! ! R27 R(16,19) 1.4124 -DE/DX = 0.0 ! ! R28 R(16,23) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9421 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.1551 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1471 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1876 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.6862 -DE/DX = 0.0 ! ! A6 A(1,2,13) 95.6346 -DE/DX = 0.0 ! ! A7 A(3,2,8) 114.8052 -DE/DX = 0.0 ! ! A8 A(3,2,13) 97.2267 -DE/DX = 0.0 ! ! A9 A(8,2,13) 98.0195 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.8052 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.904 -DE/DX = 0.0 ! ! A12 A(2,3,21) 107.9315 -DE/DX = 0.0 ! ! A13 A(4,3,9) 110.5913 -DE/DX = 0.0 ! ! A14 A(4,3,21) 109.5642 -DE/DX = 0.0 ! ! A15 A(9,3,21) 105.7677 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.8072 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.5903 -DE/DX = 0.0 ! ! A18 A(3,4,20) 109.5625 -DE/DX = 0.0 ! ! A19 A(5,4,10) 109.9117 -DE/DX = 0.0 ! ! A20 A(5,4,20) 107.9261 -DE/DX = 0.0 ! ! A21 A(10,4,20) 105.7658 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.1788 -DE/DX = 0.0 ! ! A23 A(4,5,11) 114.8023 -DE/DX = 0.0 ! ! A24 A(4,5,16) 97.2543 -DE/DX = 0.0 ! ! A25 A(6,5,11) 120.6867 -DE/DX = 0.0 ! ! A26 A(6,5,16) 95.6382 -DE/DX = 0.0 ! ! A27 A(11,5,16) 98.0159 -DE/DX = 0.0 ! ! A28 A(1,6,5) 117.9389 -DE/DX = 0.0 ! ! A29 A(1,6,12) 120.1486 -DE/DX = 0.0 ! ! A30 A(5,6,12) 121.1563 -DE/DX = 0.0 ! ! A31 A(3,9,14) 107.6065 -DE/DX = 0.0 ! ! A32 A(3,9,18) 122.9705 -DE/DX = 0.0 ! ! A33 A(14,9,18) 52.9121 -DE/DX = 0.0 ! ! A34 A(4,10,18) 122.9985 -DE/DX = 0.0 ! ! A35 A(2,13,14) 102.6213 -DE/DX = 0.0 ! ! A36 A(2,13,16) 107.7647 -DE/DX = 0.0 ! ! A37 A(2,13,22) 87.8314 -DE/DX = 0.0 ! ! A38 A(14,13,16) 109.2058 -DE/DX = 0.0 ! ! A39 A(14,13,22) 111.21 -DE/DX = 0.0 ! ! A40 A(16,13,22) 131.8498 -DE/DX = 0.0 ! ! A41 A(9,14,13) 90.6712 -DE/DX = 0.0 ! ! A42 A(9,14,15) 87.5231 -DE/DX = 0.0 ! ! A43 A(13,14,15) 107.4025 -DE/DX = 0.0 ! ! A44 A(14,15,17) 108.2064 -DE/DX = 0.0 ! ! A45 A(14,15,18) 108.7396 -DE/DX = 0.0 ! ! A46 A(14,15,19) 106.6731 -DE/DX = 0.0 ! ! A47 A(17,15,18) 115.9008 -DE/DX = 0.0 ! ! A48 A(17,15,19) 108.2072 -DE/DX = 0.0 ! ! A49 A(18,15,19) 108.7373 -DE/DX = 0.0 ! ! A50 A(5,16,13) 107.7688 -DE/DX = 0.0 ! ! A51 A(5,16,19) 102.6218 -DE/DX = 0.0 ! ! A52 A(5,16,23) 87.8561 -DE/DX = 0.0 ! ! A53 A(13,16,19) 109.2044 -DE/DX = 0.0 ! ! A54 A(13,16,23) 131.8409 -DE/DX = 0.0 ! ! A55 A(19,16,23) 111.2029 -DE/DX = 0.0 ! ! A56 A(9,18,10) 61.4557 -DE/DX = 0.0 ! ! A57 A(9,18,15) 103.8092 -DE/DX = 0.0 ! ! A58 A(10,18,15) 103.8531 -DE/DX = 0.0 ! ! A59 A(15,19,16) 107.4015 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -35.2993 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.2509 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 66.4501 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 154.6468 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.803 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) -103.6038 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0062 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -170.1611 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 170.1519 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.003 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 33.6189 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 157.5367 -DE/DX = 0.0 ! ! D13 D(1,2,3,21) -87.5705 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -169.5615 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -45.6438 -DE/DX = 0.0 ! ! D16 D(8,2,3,21) 69.2491 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) -67.2325 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) 56.6853 -DE/DX = 0.0 ! ! D19 D(13,2,3,21) 171.5781 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) -173.4381 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) -58.2414 -DE/DX = 0.0 ! ! D22 D(1,2,13,22) 75.3061 -DE/DX = 0.0 ! ! D23 D(3,2,13,14) -51.983 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 63.2137 -DE/DX = 0.0 ! ! D25 D(3,2,13,22) -163.2388 -DE/DX = 0.0 ! ! D26 D(8,2,13,14) 64.4362 -DE/DX = 0.0 ! ! D27 D(8,2,13,16) 179.6329 -DE/DX = 0.0 ! ! D28 D(8,2,13,22) -46.8196 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0194 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 123.5682 -DE/DX = 0.0 ! ! D31 D(2,3,4,20) -120.2307 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -123.5186 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.0302 -DE/DX = 0.0 ! ! D34 D(9,3,4,20) 116.2313 -DE/DX = 0.0 ! ! D35 D(21,3,4,5) 120.2763 -DE/DX = 0.0 ! ! D36 D(21,3,4,10) -116.1749 -DE/DX = 0.0 ! ! D37 D(21,3,4,20) 0.0262 -DE/DX = 0.0 ! ! D38 D(2,3,9,14) -41.931 -DE/DX = 0.0 ! ! D39 D(2,3,9,18) -98.6823 -DE/DX = 0.0 ! ! D40 D(4,3,9,14) 83.2659 -DE/DX = 0.0 ! ! D41 D(4,3,9,18) 26.5147 -DE/DX = 0.0 ! ! D42 D(21,3,9,14) -158.1931 -DE/DX = 0.0 ! ! D43 D(21,3,9,18) 145.0556 -DE/DX = 0.0 ! ! D44 D(3,4,5,6) -33.652 -DE/DX = 0.0 ! ! D45 D(3,4,5,11) 169.5566 -DE/DX = 0.0 ! ! D46 D(3,4,5,16) 67.2185 -DE/DX = 0.0 ! ! D47 D(10,4,5,6) -157.5756 -DE/DX = 0.0 ! ! D48 D(10,4,5,11) 45.633 -DE/DX = 0.0 ! ! D49 D(10,4,5,16) -56.7051 -DE/DX = 0.0 ! ! D50 D(20,4,5,6) 87.5327 -DE/DX = 0.0 ! ! D51 D(20,4,5,11) -69.2586 -DE/DX = 0.0 ! ! D52 D(20,4,5,16) -171.5968 -DE/DX = 0.0 ! ! D53 D(3,4,10,18) -26.585 -DE/DX = 0.0 ! ! D54 D(5,4,10,18) 98.6192 -DE/DX = 0.0 ! ! D55 D(20,4,10,18) -145.1223 -DE/DX = 0.0 ! ! D56 D(4,5,6,1) 35.3171 -DE/DX = 0.0 ! ! D57 D(4,5,6,12) -154.6322 -DE/DX = 0.0 ! ! D58 D(11,5,6,1) -169.264 -DE/DX = 0.0 ! ! D59 D(11,5,6,12) 0.7867 -DE/DX = 0.0 ! ! D60 D(16,5,6,1) -66.4651 -DE/DX = 0.0 ! ! D61 D(16,5,6,12) 103.5856 -DE/DX = 0.0 ! ! D62 D(4,5,16,13) -63.1693 -DE/DX = 0.0 ! ! D63 D(4,5,16,19) 52.0276 -DE/DX = 0.0 ! ! D64 D(4,5,16,23) 163.2818 -DE/DX = 0.0 ! ! D65 D(6,5,16,13) 58.2829 -DE/DX = 0.0 ! ! D66 D(6,5,16,19) 173.4798 -DE/DX = 0.0 ! ! D67 D(6,5,16,23) -75.266 -DE/DX = 0.0 ! ! D68 D(11,5,16,13) -179.5909 -DE/DX = 0.0 ! ! D69 D(11,5,16,19) -64.3939 -DE/DX = 0.0 ! ! D70 D(11,5,16,23) 46.8602 -DE/DX = 0.0 ! ! D71 D(3,9,14,13) 2.4247 -DE/DX = 0.0 ! ! D72 D(3,9,14,15) -104.9654 -DE/DX = 0.0 ! ! D73 D(18,9,14,13) 120.8388 -DE/DX = 0.0 ! ! D74 D(18,9,14,15) 13.4487 -DE/DX = 0.0 ! ! D75 D(3,9,18,10) -29.1112 -DE/DX = 0.0 ! ! D76 D(3,9,18,15) 69.3405 -DE/DX = 0.0 ! ! D77 D(14,9,18,10) -116.9103 -DE/DX = 0.0 ! ! D78 D(14,9,18,15) -18.4586 -DE/DX = 0.0 ! ! D79 D(4,10,18,9) 29.1447 -DE/DX = 0.0 ! ! D80 D(4,10,18,15) -69.234 -DE/DX = 0.0 ! ! D81 D(2,13,14,9) 24.4847 -DE/DX = 0.0 ! ! D82 D(2,13,14,15) 112.0994 -DE/DX = 0.0 ! ! D83 D(16,13,14,9) -89.6632 -DE/DX = 0.0 ! ! D84 D(16,13,14,15) -2.0486 -DE/DX = 0.0 ! ! D85 D(22,13,14,9) 117.0812 -DE/DX = 0.0 ! ! D86 D(22,13,14,15) -155.3042 -DE/DX = 0.0 ! ! D87 D(2,13,16,5) -0.023 -DE/DX = 0.0 ! ! D88 D(2,13,16,19) -110.7923 -DE/DX = 0.0 ! ! D89 D(2,13,16,23) 103.5221 -DE/DX = 0.0 ! ! D90 D(14,13,16,5) 110.7445 -DE/DX = 0.0 ! ! D91 D(14,13,16,19) -0.0248 -DE/DX = 0.0 ! ! D92 D(14,13,16,23) -145.7104 -DE/DX = 0.0 ! ! D93 D(22,13,16,5) -103.533 -DE/DX = 0.0 ! ! D94 D(22,13,16,19) 145.6976 -DE/DX = 0.0 ! ! D95 D(22,13,16,23) 0.012 -DE/DX = 0.0 ! ! D96 D(9,14,15,17) -150.5851 -DE/DX = 0.0 ! ! D97 D(9,14,15,18) -23.9185 -DE/DX = 0.0 ! ! D98 D(9,14,15,19) 93.1919 -DE/DX = 0.0 ! ! D99 D(13,14,15,17) 119.4876 -DE/DX = 0.0 ! ! D100 D(13,14,15,18) -113.8457 -DE/DX = 0.0 ! ! D101 D(13,14,15,19) 3.2647 -DE/DX = 0.0 ! ! D102 D(14,15,18,9) 26.1152 -DE/DX = 0.0 ! ! D103 D(14,15,18,10) 89.6158 -DE/DX = 0.0 ! ! D104 D(17,15,18,9) 148.2227 -DE/DX = 0.0 ! ! D105 D(17,15,18,10) -148.2767 -DE/DX = 0.0 ! ! D106 D(19,15,18,9) -89.6704 -DE/DX = 0.0 ! ! D107 D(19,15,18,10) -26.1698 -DE/DX = 0.0 ! ! D108 D(14,15,19,16) -3.2795 -DE/DX = 0.0 ! ! D109 D(17,15,19,16) -119.5018 -DE/DX = 0.0 ! ! D110 D(18,15,19,16) 113.8324 -DE/DX = 0.0 ! ! D111 D(5,16,19,15) -112.0642 -DE/DX = 0.0 ! ! D112 D(13,16,19,15) 2.088 -DE/DX = 0.0 ! ! D113 D(23,16,19,15) 155.3137 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.026737 0.702055 -0.693731 2 6 0 -1.093419 1.354805 0.104226 3 6 0 -0.695119 0.771954 1.436121 4 6 0 -0.694709 -0.769010 1.437644 5 6 0 -1.092247 -1.354764 0.106767 6 6 0 -2.026200 -0.704313 -0.692382 7 1 0 -2.625373 1.246218 -1.417266 8 1 0 -0.934736 2.428573 0.009313 9 1 0 0.297798 1.162410 1.737214 10 1 0 0.298244 -1.158315 1.740027 11 1 0 -0.932850 -2.428631 0.014087 12 1 0 -2.624443 -1.250341 -1.414825 13 6 0 0.623684 0.699716 -1.001292 14 8 0 1.696549 1.165059 -0.209354 15 6 0 2.363722 0.000530 0.345765 16 6 0 0.623815 -0.701136 -1.000176 17 1 0 3.403876 0.000590 -0.006509 18 1 0 2.226333 0.001130 1.434712 19 8 0 1.697151 -1.164998 -0.207932 20 1 0 -1.409612 -1.140157 2.201559 21 1 0 -1.409858 1.144259 2.199613 22 1 0 0.359638 1.415246 -1.756609 23 1 0 0.360018 -1.417810 -1.754529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390648 0.000000 3 C 2.512839 1.507415 0.000000 4 C 2.912232 2.539205 1.540965 0.000000 5 C 2.396784 2.709571 2.539256 1.507441 0.000000 6 C 1.406368 2.396796 2.912329 2.512781 1.390681 7 H 1.085348 2.161854 3.477445 3.992383 3.382049 8 H 2.160463 1.089572 2.199451 3.510311 3.787868 9 H 3.394832 2.153868 1.108601 2.192075 3.305563 10 H 3.845737 3.305804 2.192046 1.108580 2.153972 11 H 3.390987 3.787915 3.510333 2.199447 1.089581 12 H 2.165428 3.382061 3.992475 3.477375 2.161891 13 C 2.668208 2.144704 2.772263 3.137471 2.897085 14 O 3.783101 2.813940 2.929538 3.488745 3.771847 15 C 4.566051 3.720784 3.337736 3.337423 3.719901 16 C 3.014677 2.897498 3.137694 2.772378 2.144160 17 H 5.518686 4.698066 4.413383 4.413192 4.697333 18 H 4.807304 3.824053 3.021432 3.020862 3.822939 19 O 4.193952 3.772815 3.489648 2.930140 2.813502 20 H 3.486731 3.274693 2.180037 1.110136 2.129538 21 H 2.991241 2.129579 1.110127 2.180053 3.275057 22 H 2.707977 2.361723 3.423428 4.010720 3.640480 23 H 3.363885 3.640721 4.011063 3.423939 2.361667 6 7 8 9 10 6 C 0.000000 7 H 2.165418 0.000000 8 H 3.390965 2.508255 0.000000 9 H 3.845589 4.301476 2.471427 0.000000 10 H 3.394963 4.929281 4.169098 2.320726 0.000000 11 H 2.160506 4.291610 4.857207 4.168841 2.471470 12 H 1.085341 2.496560 4.291584 4.929118 4.301588 13 C 3.014731 3.320853 2.537507 2.796373 3.327615 14 O 4.193653 4.488279 2.927105 2.397006 3.339672 15 C 4.565738 5.436091 4.109552 2.748479 2.748288 16 C 2.667831 3.810954 3.639125 3.327521 2.797092 17 H 5.518427 6.316143 4.971811 3.746748 3.746785 18 H 4.806892 5.763945 4.232800 2.271415 2.270475 19 O 3.782891 5.095161 4.459571 3.340450 2.398235 20 H 2.990825 4.502083 4.215125 2.903907 1.769213 21 H 3.487224 3.817026 2.583141 1.769245 2.903563 22 H 3.364124 3.008989 2.412615 3.503505 4.342056 23 H 2.707632 4.015389 4.425177 4.342082 3.504722 11 12 13 14 15 11 H 0.000000 12 H 2.508315 0.000000 13 C 3.638729 3.811045 0.000000 14 O 4.458506 5.094928 1.412357 0.000000 15 C 4.108312 5.435637 2.308930 1.452379 0.000000 16 C 2.536962 3.320352 1.400853 2.293217 2.308933 17 H 4.970788 6.315760 3.034442 2.076560 1.098188 18 H 4.231117 5.763338 2.998436 2.082871 1.097579 19 O 2.926256 4.487767 2.293231 2.330057 1.452360 20 H 2.583118 3.816568 4.216358 4.557933 4.356970 21 H 4.215401 4.502609 3.818207 3.931071 4.357152 22 H 4.425075 4.015833 1.073409 2.060078 3.230751 23 H 2.412731 3.008397 2.262919 3.293189 3.230751 16 17 18 19 20 16 C 0.000000 17 H 3.034557 0.000000 18 H 2.998320 1.861109 0.000000 19 O 1.412399 2.076553 2.082826 0.000000 20 H 3.818202 5.417244 3.887246 3.931697 0.000000 21 H 4.216629 5.417286 3.887634 4.558776 2.284417 22 H 2.262975 3.785695 3.958383 3.293175 5.032636 23 H 1.073433 3.785829 3.958254 2.060049 4.342731 21 22 23 21 H 0.000000 22 H 4.342377 0.000000 23 H 5.033080 2.833058 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.023797 -0.702134 -0.702971 2 6 0 1.094613 -1.354769 0.099890 3 6 0 0.703213 -0.771737 1.433749 4 6 0 0.702824 0.769227 1.435070 5 6 0 1.093478 1.354801 0.102077 6 6 0 2.023279 0.704234 -0.701806 7 1 0 2.618676 -1.246398 -1.429521 8 1 0 0.935431 -2.428548 0.005941 9 1 0 -0.288137 -1.162144 1.740026 10 1 0 -0.288548 1.158581 1.742534 11 1 0 0.933614 2.428657 0.010080 12 1 0 2.617782 1.250161 -1.427406 13 6 0 -0.628180 -0.699810 -0.996819 14 8 0 -1.696939 -1.165037 -0.199279 15 6 0 -2.361221 -0.000428 0.359129 16 6 0 -0.628292 0.701043 -0.995888 17 1 0 -3.403183 -0.000525 0.012239 18 1 0 -2.218201 -0.000886 1.447350 19 8 0 -1.697513 1.165019 -0.198164 20 1 0 1.421672 1.140468 2.195228 21 1 0 1.421888 -1.143948 2.193584 22 1 0 -0.368051 -1.415443 -1.753396 23 1 0 -0.368395 1.417614 -1.751690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000588 1.0978603 1.0232344 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94381 -0.87094 -0.80574 -0.78357 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64638 -0.62451 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57092 -0.55799 -0.52432 -0.50339 -0.50087 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47426 -0.46325 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39271 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01159 0.01459 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201321 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080829 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.258255 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258256 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080748 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.201396 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857871 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870180 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857430 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857476 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870173 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857865 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.993132 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.425826 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.791315 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993052 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.871853 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876210 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425868 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862202 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862206 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.823260 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.823275 Mulliken charges: 1 1 C -0.201321 2 C -0.080829 3 C -0.258255 4 C -0.258256 5 C -0.080748 6 C -0.201396 7 H 0.142129 8 H 0.129820 9 H 0.142570 10 H 0.142524 11 H 0.129827 12 H 0.142135 13 C 0.006868 14 O -0.425826 15 C 0.208685 16 C 0.006948 17 H 0.128147 18 H 0.123790 19 O -0.425868 20 H 0.137798 21 H 0.137794 22 H 0.176740 23 H 0.176725 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059192 2 C 0.048991 3 C 0.022108 4 C 0.022066 5 C 0.049080 6 C -0.059262 13 C 0.183608 14 O -0.425826 15 C 0.460622 16 C 0.183673 19 O -0.425868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0681 Y= -0.0005 Z= 0.2342 Tot= 0.2439 N-N= 3.833682053090D+02 E-N=-6.904702708818D+02 KE=-3.754914735417D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RPM6|ZDO|C9H12O2|KK3015|20-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-2.0267372998,0.7020548861,-0.6 937311652|C,-1.0934192316,1.3548050632,0.1042264241|C,-0.6951191095,0. 7719539075,1.4361205935|C,-0.6947085931,-0.7690099402,1.4376443147|C,- 1.0922471187,-1.354764313,0.1067670078|C,-2.0261995448,-0.704312748,-0 .6923821364|H,-2.6253726133,1.2462176098,-1.4172661151|H,-0.9347359937 ,2.4285729316,0.0093129034|H,0.2977977892,1.1624100346,1.7372137508|H, 0.2982442142,-1.1583146861,1.740027067|H,-0.9328503548,-2.4286313493,0 .0140874652|H,-2.6244434297,-1.2503412996,-1.4148246653|C,0.6236838125 ,0.6997156902,-1.0012922609|O,1.6965491888,1.1650589474,-0.209353687|C ,2.363722283,0.0005296497,0.3457653099|C,0.6238145309,-0.7011364488,-1 .000176232|H,3.4038762664,0.0005896654,-0.0065093486|H,2.2263329606,0. 0011304445,1.4347115843|O,1.6971514271,-1.1649975376,-0.2079315414|H,- 1.4096115716,-1.1401567068,2.201559125|H,-1.4098575894,1.144259219,2.1 996129366|H,0.3596379191,1.4152464188,-1.7566085516|H,0.3600180583,-1. 4178104385,-1.7545287789||Version=EM64W-G09RevD.01|State=1-A|HF=-0.005 433|RMSD=4.430e-009|RMSF=1.314e-005|Dipole=0.0272697,0.000216,0.092003 8|PG=C01 [X(C9H12O2)]||@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 15:00:42 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0267372998,0.7020548861,-0.6937311652 C,0,-1.0934192316,1.3548050632,0.1042264241 C,0,-0.6951191095,0.7719539075,1.4361205935 C,0,-0.6947085931,-0.7690099402,1.4376443147 C,0,-1.0922471187,-1.354764313,0.1067670078 C,0,-2.0261995448,-0.704312748,-0.6923821364 H,0,-2.6253726133,1.2462176098,-1.4172661151 H,0,-0.9347359937,2.4285729316,0.0093129034 H,0,0.2977977892,1.1624100346,1.7372137508 H,0,0.2982442142,-1.1583146861,1.740027067 H,0,-0.9328503548,-2.4286313493,0.0140874652 H,0,-2.6244434297,-1.2503412996,-1.4148246653 C,0,0.6236838125,0.6997156902,-1.0012922609 O,0,1.6965491888,1.1650589474,-0.209353687 C,0,2.363722283,0.0005296497,0.3457653099 C,0,0.6238145309,-0.7011364488,-1.000176232 H,0,3.4038762664,0.0005896654,-0.0065093486 H,0,2.2263329606,0.0011304445,1.4347115843 O,0,1.6971514271,-1.1649975376,-0.2079315414 H,0,-1.4096115716,-1.1401567068,2.201559125 H,0,-1.4098575894,1.144259219,2.1996129366 H,0,0.3596379191,1.4152464188,-1.7566085516 H,0,0.3600180583,-1.4178104385,-1.7545287789 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4064 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5074 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.1447 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.541 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1086 calculate D2E/DX2 analytically ! ! R9 R(3,21) 1.1101 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1086 calculate D2E/DX2 analytically ! ! R12 R(4,20) 1.1101 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3907 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R15 R(5,16) 2.1442 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0853 calculate D2E/DX2 analytically ! ! R17 R(9,14) 2.397 calculate D2E/DX2 analytically ! ! R18 R(9,18) 2.2714 calculate D2E/DX2 analytically ! ! R19 R(10,18) 2.2705 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.4124 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.4009 calculate D2E/DX2 analytically ! ! R22 R(13,22) 1.0734 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.4524 calculate D2E/DX2 analytically ! ! R24 R(15,17) 1.0982 calculate D2E/DX2 analytically ! ! R25 R(15,18) 1.0976 calculate D2E/DX2 analytically ! ! R26 R(15,19) 1.4524 calculate D2E/DX2 analytically ! ! R27 R(16,19) 1.4124 calculate D2E/DX2 analytically ! ! R28 R(16,23) 1.0734 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9421 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.1551 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1471 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1876 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.6862 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 95.6346 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 114.8052 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 97.2267 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 98.0195 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.8052 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 109.904 calculate D2E/DX2 analytically ! ! A12 A(2,3,21) 107.9315 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 110.5913 calculate D2E/DX2 analytically ! ! A14 A(4,3,21) 109.5642 calculate D2E/DX2 analytically ! ! A15 A(9,3,21) 105.7677 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.8072 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 110.5903 calculate D2E/DX2 analytically ! ! A18 A(3,4,20) 109.5625 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 109.9117 calculate D2E/DX2 analytically ! ! A20 A(5,4,20) 107.9261 calculate D2E/DX2 analytically ! ! A21 A(10,4,20) 105.7658 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.1788 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 114.8023 calculate D2E/DX2 analytically ! ! A24 A(4,5,16) 97.2543 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 120.6867 calculate D2E/DX2 analytically ! ! A26 A(6,5,16) 95.6382 calculate D2E/DX2 analytically ! ! A27 A(11,5,16) 98.0159 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 117.9389 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 120.1486 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 121.1563 calculate D2E/DX2 analytically ! ! A31 A(3,9,14) 107.6065 calculate D2E/DX2 analytically ! ! A32 A(3,9,18) 122.9705 calculate D2E/DX2 analytically ! ! A33 A(14,9,18) 52.9121 calculate D2E/DX2 analytically ! ! A34 A(4,10,18) 122.9985 calculate D2E/DX2 analytically ! ! A35 A(2,13,14) 102.6213 calculate D2E/DX2 analytically ! ! A36 A(2,13,16) 107.7647 calculate D2E/DX2 analytically ! ! A37 A(2,13,22) 87.8314 calculate D2E/DX2 analytically ! ! A38 A(14,13,16) 109.2058 calculate D2E/DX2 analytically ! ! A39 A(14,13,22) 111.21 calculate D2E/DX2 analytically ! ! A40 A(16,13,22) 131.8498 calculate D2E/DX2 analytically ! ! A41 A(9,14,13) 90.6712 calculate D2E/DX2 analytically ! ! A42 A(9,14,15) 87.5231 calculate D2E/DX2 analytically ! ! A43 A(13,14,15) 107.4025 calculate D2E/DX2 analytically ! ! A44 A(14,15,17) 108.2064 calculate D2E/DX2 analytically ! ! A45 A(14,15,18) 108.7396 calculate D2E/DX2 analytically ! ! A46 A(14,15,19) 106.6731 calculate D2E/DX2 analytically ! ! A47 A(17,15,18) 115.9008 calculate D2E/DX2 analytically ! ! A48 A(17,15,19) 108.2072 calculate D2E/DX2 analytically ! ! A49 A(18,15,19) 108.7373 calculate D2E/DX2 analytically ! ! A50 A(5,16,13) 107.7688 calculate D2E/DX2 analytically ! ! A51 A(5,16,19) 102.6218 calculate D2E/DX2 analytically ! ! A52 A(5,16,23) 87.8561 calculate D2E/DX2 analytically ! ! A53 A(13,16,19) 109.2044 calculate D2E/DX2 analytically ! ! A54 A(13,16,23) 131.8409 calculate D2E/DX2 analytically ! ! A55 A(19,16,23) 111.2029 calculate D2E/DX2 analytically ! ! A56 A(9,18,10) 61.4557 calculate D2E/DX2 analytically ! ! A57 A(9,18,15) 103.8092 calculate D2E/DX2 analytically ! ! A58 A(10,18,15) 103.8531 calculate D2E/DX2 analytically ! ! A59 A(15,19,16) 107.4015 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -35.2993 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.2509 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) 66.4501 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 154.6468 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.803 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) -103.6038 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0062 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -170.1611 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 170.1519 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.003 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 33.6189 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 157.5367 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,21) -87.5705 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -169.5615 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -45.6438 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,21) 69.2491 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) -67.2325 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,9) 56.6853 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,21) 171.5781 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) -173.4381 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,16) -58.2414 calculate D2E/DX2 analytically ! ! D22 D(1,2,13,22) 75.3061 calculate D2E/DX2 analytically ! ! D23 D(3,2,13,14) -51.983 calculate D2E/DX2 analytically ! ! D24 D(3,2,13,16) 63.2137 calculate D2E/DX2 analytically ! ! D25 D(3,2,13,22) -163.2388 calculate D2E/DX2 analytically ! ! D26 D(8,2,13,14) 64.4362 calculate D2E/DX2 analytically ! ! D27 D(8,2,13,16) 179.6329 calculate D2E/DX2 analytically ! ! D28 D(8,2,13,22) -46.8196 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.0194 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 123.5682 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,20) -120.2307 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -123.5186 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.0302 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,20) 116.2313 calculate D2E/DX2 analytically ! ! D35 D(21,3,4,5) 120.2763 calculate D2E/DX2 analytically ! ! D36 D(21,3,4,10) -116.1749 calculate D2E/DX2 analytically ! ! D37 D(21,3,4,20) 0.0262 calculate D2E/DX2 analytically ! ! D38 D(2,3,9,14) -41.931 calculate D2E/DX2 analytically ! ! D39 D(2,3,9,18) -98.6823 calculate D2E/DX2 analytically ! ! D40 D(4,3,9,14) 83.2659 calculate D2E/DX2 analytically ! ! D41 D(4,3,9,18) 26.5147 calculate D2E/DX2 analytically ! ! D42 D(21,3,9,14) -158.1931 calculate D2E/DX2 analytically ! ! D43 D(21,3,9,18) 145.0556 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,6) -33.652 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,11) 169.5566 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,16) 67.2185 calculate D2E/DX2 analytically ! ! D47 D(10,4,5,6) -157.5756 calculate D2E/DX2 analytically ! ! D48 D(10,4,5,11) 45.633 calculate D2E/DX2 analytically ! ! D49 D(10,4,5,16) -56.7051 calculate D2E/DX2 analytically ! ! D50 D(20,4,5,6) 87.5327 calculate D2E/DX2 analytically ! ! D51 D(20,4,5,11) -69.2586 calculate D2E/DX2 analytically ! ! D52 D(20,4,5,16) -171.5968 calculate D2E/DX2 analytically ! ! D53 D(3,4,10,18) -26.585 calculate D2E/DX2 analytically ! ! D54 D(5,4,10,18) 98.6192 calculate D2E/DX2 analytically ! ! D55 D(20,4,10,18) -145.1223 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,1) 35.3171 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,12) -154.6322 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,1) -169.264 calculate D2E/DX2 analytically ! ! D59 D(11,5,6,12) 0.7867 calculate D2E/DX2 analytically ! ! D60 D(16,5,6,1) -66.4651 calculate D2E/DX2 analytically ! ! D61 D(16,5,6,12) 103.5856 calculate D2E/DX2 analytically ! ! D62 D(4,5,16,13) -63.1693 calculate D2E/DX2 analytically ! ! D63 D(4,5,16,19) 52.0276 calculate D2E/DX2 analytically ! ! D64 D(4,5,16,23) 163.2818 calculate D2E/DX2 analytically ! ! D65 D(6,5,16,13) 58.2829 calculate D2E/DX2 analytically ! ! D66 D(6,5,16,19) 173.4798 calculate D2E/DX2 analytically ! ! D67 D(6,5,16,23) -75.266 calculate D2E/DX2 analytically ! ! D68 D(11,5,16,13) -179.5909 calculate D2E/DX2 analytically ! ! D69 D(11,5,16,19) -64.3939 calculate D2E/DX2 analytically ! ! D70 D(11,5,16,23) 46.8602 calculate D2E/DX2 analytically ! ! D71 D(3,9,14,13) 2.4247 calculate D2E/DX2 analytically ! ! D72 D(3,9,14,15) -104.9654 calculate D2E/DX2 analytically ! ! D73 D(18,9,14,13) 120.8388 calculate D2E/DX2 analytically ! ! D74 D(18,9,14,15) 13.4487 calculate D2E/DX2 analytically ! ! D75 D(3,9,18,10) -29.1112 calculate D2E/DX2 analytically ! ! D76 D(3,9,18,15) 69.3405 calculate D2E/DX2 analytically ! ! D77 D(14,9,18,10) -116.9103 calculate D2E/DX2 analytically ! ! D78 D(14,9,18,15) -18.4586 calculate D2E/DX2 analytically ! ! D79 D(4,10,18,9) 29.1447 calculate D2E/DX2 analytically ! ! D80 D(4,10,18,15) -69.234 calculate D2E/DX2 analytically ! ! D81 D(2,13,14,9) 24.4847 calculate D2E/DX2 analytically ! ! D82 D(2,13,14,15) 112.0994 calculate D2E/DX2 analytically ! ! D83 D(16,13,14,9) -89.6632 calculate D2E/DX2 analytically ! ! D84 D(16,13,14,15) -2.0486 calculate D2E/DX2 analytically ! ! D85 D(22,13,14,9) 117.0812 calculate D2E/DX2 analytically ! ! D86 D(22,13,14,15) -155.3042 calculate D2E/DX2 analytically ! ! D87 D(2,13,16,5) -0.023 calculate D2E/DX2 analytically ! ! D88 D(2,13,16,19) -110.7923 calculate D2E/DX2 analytically ! ! D89 D(2,13,16,23) 103.5221 calculate D2E/DX2 analytically ! ! D90 D(14,13,16,5) 110.7445 calculate D2E/DX2 analytically ! ! D91 D(14,13,16,19) -0.0248 calculate D2E/DX2 analytically ! ! D92 D(14,13,16,23) -145.7104 calculate D2E/DX2 analytically ! ! D93 D(22,13,16,5) -103.533 calculate D2E/DX2 analytically ! ! D94 D(22,13,16,19) 145.6976 calculate D2E/DX2 analytically ! ! D95 D(22,13,16,23) 0.012 calculate D2E/DX2 analytically ! ! D96 D(9,14,15,17) -150.5851 calculate D2E/DX2 analytically ! ! D97 D(9,14,15,18) -23.9185 calculate D2E/DX2 analytically ! ! D98 D(9,14,15,19) 93.1919 calculate D2E/DX2 analytically ! ! D99 D(13,14,15,17) 119.4876 calculate D2E/DX2 analytically ! ! D100 D(13,14,15,18) -113.8457 calculate D2E/DX2 analytically ! ! D101 D(13,14,15,19) 3.2647 calculate D2E/DX2 analytically ! ! D102 D(14,15,18,9) 26.1152 calculate D2E/DX2 analytically ! ! D103 D(14,15,18,10) 89.6158 calculate D2E/DX2 analytically ! ! D104 D(17,15,18,9) 148.2227 calculate D2E/DX2 analytically ! ! D105 D(17,15,18,10) -148.2767 calculate D2E/DX2 analytically ! ! D106 D(19,15,18,9) -89.6704 calculate D2E/DX2 analytically ! ! D107 D(19,15,18,10) -26.1698 calculate D2E/DX2 analytically ! ! D108 D(14,15,19,16) -3.2795 calculate D2E/DX2 analytically ! ! D109 D(17,15,19,16) -119.5018 calculate D2E/DX2 analytically ! ! D110 D(18,15,19,16) 113.8324 calculate D2E/DX2 analytically ! ! D111 D(5,16,19,15) -112.0642 calculate D2E/DX2 analytically ! ! D112 D(13,16,19,15) 2.088 calculate D2E/DX2 analytically ! ! D113 D(23,16,19,15) 155.3137 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.026737 0.702055 -0.693731 2 6 0 -1.093419 1.354805 0.104226 3 6 0 -0.695119 0.771954 1.436121 4 6 0 -0.694709 -0.769010 1.437644 5 6 0 -1.092247 -1.354764 0.106767 6 6 0 -2.026200 -0.704313 -0.692382 7 1 0 -2.625373 1.246218 -1.417266 8 1 0 -0.934736 2.428573 0.009313 9 1 0 0.297798 1.162410 1.737214 10 1 0 0.298244 -1.158315 1.740027 11 1 0 -0.932850 -2.428631 0.014087 12 1 0 -2.624443 -1.250341 -1.414825 13 6 0 0.623684 0.699716 -1.001292 14 8 0 1.696549 1.165059 -0.209354 15 6 0 2.363722 0.000530 0.345765 16 6 0 0.623815 -0.701136 -1.000176 17 1 0 3.403876 0.000590 -0.006509 18 1 0 2.226333 0.001130 1.434712 19 8 0 1.697151 -1.164998 -0.207932 20 1 0 -1.409612 -1.140157 2.201559 21 1 0 -1.409858 1.144259 2.199613 22 1 0 0.359638 1.415246 -1.756609 23 1 0 0.360018 -1.417810 -1.754529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390648 0.000000 3 C 2.512839 1.507415 0.000000 4 C 2.912232 2.539205 1.540965 0.000000 5 C 2.396784 2.709571 2.539256 1.507441 0.000000 6 C 1.406368 2.396796 2.912329 2.512781 1.390681 7 H 1.085348 2.161854 3.477445 3.992383 3.382049 8 H 2.160463 1.089572 2.199451 3.510311 3.787868 9 H 3.394832 2.153868 1.108601 2.192075 3.305563 10 H 3.845737 3.305804 2.192046 1.108580 2.153972 11 H 3.390987 3.787915 3.510333 2.199447 1.089581 12 H 2.165428 3.382061 3.992475 3.477375 2.161891 13 C 2.668208 2.144704 2.772263 3.137471 2.897085 14 O 3.783101 2.813940 2.929538 3.488745 3.771847 15 C 4.566051 3.720784 3.337736 3.337423 3.719901 16 C 3.014677 2.897498 3.137694 2.772378 2.144160 17 H 5.518686 4.698066 4.413383 4.413192 4.697333 18 H 4.807304 3.824053 3.021432 3.020862 3.822939 19 O 4.193952 3.772815 3.489648 2.930140 2.813502 20 H 3.486731 3.274693 2.180037 1.110136 2.129538 21 H 2.991241 2.129579 1.110127 2.180053 3.275057 22 H 2.707977 2.361723 3.423428 4.010720 3.640480 23 H 3.363885 3.640721 4.011063 3.423939 2.361667 6 7 8 9 10 6 C 0.000000 7 H 2.165418 0.000000 8 H 3.390965 2.508255 0.000000 9 H 3.845589 4.301476 2.471427 0.000000 10 H 3.394963 4.929281 4.169098 2.320726 0.000000 11 H 2.160506 4.291610 4.857207 4.168841 2.471470 12 H 1.085341 2.496560 4.291584 4.929118 4.301588 13 C 3.014731 3.320853 2.537507 2.796373 3.327615 14 O 4.193653 4.488279 2.927105 2.397006 3.339672 15 C 4.565738 5.436091 4.109552 2.748479 2.748288 16 C 2.667831 3.810954 3.639125 3.327521 2.797092 17 H 5.518427 6.316143 4.971811 3.746748 3.746785 18 H 4.806892 5.763945 4.232800 2.271415 2.270475 19 O 3.782891 5.095161 4.459571 3.340450 2.398235 20 H 2.990825 4.502083 4.215125 2.903907 1.769213 21 H 3.487224 3.817026 2.583141 1.769245 2.903563 22 H 3.364124 3.008989 2.412615 3.503505 4.342056 23 H 2.707632 4.015389 4.425177 4.342082 3.504722 11 12 13 14 15 11 H 0.000000 12 H 2.508315 0.000000 13 C 3.638729 3.811045 0.000000 14 O 4.458506 5.094928 1.412357 0.000000 15 C 4.108312 5.435637 2.308930 1.452379 0.000000 16 C 2.536962 3.320352 1.400853 2.293217 2.308933 17 H 4.970788 6.315760 3.034442 2.076560 1.098188 18 H 4.231117 5.763338 2.998436 2.082871 1.097579 19 O 2.926256 4.487767 2.293231 2.330057 1.452360 20 H 2.583118 3.816568 4.216358 4.557933 4.356970 21 H 4.215401 4.502609 3.818207 3.931071 4.357152 22 H 4.425075 4.015833 1.073409 2.060078 3.230751 23 H 2.412731 3.008397 2.262919 3.293189 3.230751 16 17 18 19 20 16 C 0.000000 17 H 3.034557 0.000000 18 H 2.998320 1.861109 0.000000 19 O 1.412399 2.076553 2.082826 0.000000 20 H 3.818202 5.417244 3.887246 3.931697 0.000000 21 H 4.216629 5.417286 3.887634 4.558776 2.284417 22 H 2.262975 3.785695 3.958383 3.293175 5.032636 23 H 1.073433 3.785829 3.958254 2.060049 4.342731 21 22 23 21 H 0.000000 22 H 4.342377 0.000000 23 H 5.033080 2.833058 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.023797 -0.702134 -0.702971 2 6 0 1.094613 -1.354769 0.099890 3 6 0 0.703213 -0.771737 1.433749 4 6 0 0.702824 0.769227 1.435070 5 6 0 1.093478 1.354801 0.102077 6 6 0 2.023279 0.704234 -0.701806 7 1 0 2.618676 -1.246398 -1.429521 8 1 0 0.935431 -2.428548 0.005941 9 1 0 -0.288137 -1.162144 1.740026 10 1 0 -0.288548 1.158581 1.742534 11 1 0 0.933614 2.428657 0.010080 12 1 0 2.617782 1.250161 -1.427406 13 6 0 -0.628180 -0.699810 -0.996819 14 8 0 -1.696939 -1.165037 -0.199279 15 6 0 -2.361221 -0.000428 0.359129 16 6 0 -0.628292 0.701043 -0.995888 17 1 0 -3.403183 -0.000525 0.012239 18 1 0 -2.218201 -0.000886 1.447350 19 8 0 -1.697513 1.165019 -0.198164 20 1 0 1.421672 1.140468 2.195228 21 1 0 1.421888 -1.143948 2.193584 22 1 0 -0.368051 -1.415443 -1.753396 23 1 0 -0.368395 1.417614 -1.751690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000588 1.0978603 1.0232344 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3682053090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543297876072E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=4.37D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.31D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.38D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.64D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.19D-06 Max=5.73D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.08D-06 Max=8.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.60D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=3.97D-08 Max=4.28D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=6.33D-09 Max=9.11D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94381 -0.87094 -0.80574 -0.78357 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64638 -0.62451 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57092 -0.55799 -0.52432 -0.50339 -0.50087 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47426 -0.46325 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39271 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01159 0.01459 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201321 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080829 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.258255 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258256 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080748 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.201396 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857871 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870180 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857430 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857476 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870173 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857865 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.993132 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.425826 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.791315 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993052 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.871853 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876210 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425868 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862202 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862206 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.823260 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.823275 Mulliken charges: 1 1 C -0.201321 2 C -0.080829 3 C -0.258255 4 C -0.258256 5 C -0.080748 6 C -0.201396 7 H 0.142129 8 H 0.129820 9 H 0.142570 10 H 0.142524 11 H 0.129827 12 H 0.142135 13 C 0.006868 14 O -0.425826 15 C 0.208685 16 C 0.006948 17 H 0.128147 18 H 0.123790 19 O -0.425868 20 H 0.137798 21 H 0.137794 22 H 0.176740 23 H 0.176725 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059192 2 C 0.048991 3 C 0.022108 4 C 0.022066 5 C 0.049080 6 C -0.059262 13 C 0.183608 14 O -0.425826 15 C 0.460622 16 C 0.183673 19 O -0.425868 APT charges: 1 1 C -0.239636 2 C -0.040626 3 C -0.258922 4 C -0.258883 5 C -0.040547 6 C -0.239857 7 H 0.168958 8 H 0.120322 9 H 0.127635 10 H 0.127586 11 H 0.120372 12 H 0.168983 13 C 0.173932 14 O -0.611991 15 C 0.403162 16 C 0.173812 17 H 0.102908 18 H 0.065659 19 O -0.611821 20 H 0.131490 21 H 0.131503 22 H 0.142911 23 H 0.142952 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.070678 2 C 0.079696 3 C 0.000217 4 C 0.000192 5 C 0.079825 6 C -0.070874 13 C 0.316843 14 O -0.611991 15 C 0.571729 16 C 0.316764 19 O -0.611821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0681 Y= -0.0005 Z= 0.2342 Tot= 0.2439 N-N= 3.833682053090D+02 E-N=-6.904702708825D+02 KE=-3.754914735312D+01 Exact polarizability: 101.011 0.010 86.911 -7.296 0.012 62.029 Approx polarizability: 81.525 0.012 83.836 -10.158 0.021 46.267 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 --- -959.5850 -2.1839 -1.8989 -0.7280 -0.0064 1.1294 Low frequencies --- 2.7522 90.7607 111.8287 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9795444 7.8740687 13.0129566 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 -- -959.5850 90.7607 111.8286 Red. masses -- 6.6453 4.4319 5.2264 Frc consts -- 3.6052 0.0215 0.0385 IR Inten -- 15.8439 0.2233 0.7039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.11 0.05 0.08 0.07 -0.02 0.09 -0.06 0.09 2 6 0.31 -0.07 0.12 0.20 -0.07 -0.01 0.23 -0.09 0.19 3 6 -0.01 0.00 -0.02 0.08 -0.15 -0.02 0.00 0.01 0.06 4 6 -0.01 0.00 -0.02 -0.08 -0.15 0.02 0.00 0.01 -0.06 5 6 0.31 0.07 0.12 -0.20 -0.07 0.01 -0.23 -0.09 -0.19 6 6 -0.04 0.11 0.05 -0.08 0.07 0.02 -0.09 -0.06 -0.09 7 1 -0.15 0.05 -0.16 0.13 0.17 -0.05 0.15 -0.07 0.14 8 1 0.01 -0.02 0.02 0.29 -0.07 -0.07 0.23 -0.09 0.21 9 1 -0.01 -0.01 -0.07 0.10 -0.26 -0.08 -0.06 0.03 -0.09 10 1 -0.01 0.01 -0.07 -0.10 -0.26 0.08 0.06 0.03 0.09 11 1 0.01 0.02 0.02 -0.29 -0.07 0.07 -0.23 -0.09 -0.21 12 1 -0.15 -0.05 -0.16 -0.13 0.17 0.05 -0.15 -0.07 -0.14 13 6 -0.26 0.14 -0.19 -0.05 -0.04 0.06 -0.05 0.11 -0.10 14 8 0.00 -0.01 0.01 -0.01 0.09 0.17 -0.03 0.03 -0.18 15 6 -0.02 0.00 0.01 0.00 0.18 0.00 0.00 -0.02 0.00 16 6 -0.26 -0.14 -0.19 0.05 -0.04 -0.06 0.05 0.11 0.10 17 1 -0.02 0.00 0.01 0.00 0.13 0.00 0.00 0.05 0.00 18 1 -0.01 0.00 0.01 0.00 0.32 0.00 0.00 -0.21 0.00 19 8 0.00 0.01 0.01 0.01 0.09 -0.17 0.03 0.03 0.18 20 1 -0.04 -0.02 0.04 -0.07 -0.10 -0.01 0.15 0.07 -0.23 21 1 -0.04 0.02 0.04 0.07 -0.10 0.01 -0.15 0.07 0.23 22 1 0.30 -0.13 0.28 -0.03 -0.16 0.18 0.21 0.12 0.01 23 1 0.30 0.13 0.28 0.03 -0.16 -0.18 -0.21 0.12 -0.01 4 5 6 A A A Frequencies -- 166.5146 207.8715 214.5316 Red. masses -- 2.4612 4.3843 1.9838 Frc consts -- 0.0402 0.1116 0.0538 IR Inten -- 8.9445 9.8741 0.0542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 -0.07 0.00 -0.03 -0.03 -0.06 -0.02 2 6 -0.04 0.00 0.00 0.01 0.00 0.08 -0.01 -0.03 0.01 3 6 -0.08 0.00 -0.01 0.20 0.00 0.13 0.15 -0.01 0.05 4 6 -0.08 0.00 -0.01 0.21 0.00 0.13 -0.15 -0.01 -0.05 5 6 -0.04 0.00 0.00 0.01 0.00 0.08 0.01 -0.03 -0.01 6 6 -0.01 0.00 0.04 -0.07 0.00 -0.03 0.03 -0.06 0.02 7 1 0.02 0.00 0.06 -0.17 0.00 -0.11 -0.08 -0.07 -0.06 8 1 -0.05 0.00 -0.01 -0.01 0.00 0.10 -0.10 -0.02 0.01 9 1 -0.07 -0.02 -0.02 0.24 0.01 0.27 0.30 -0.17 0.30 10 1 -0.07 0.02 -0.02 0.25 -0.01 0.27 -0.29 -0.17 -0.29 11 1 -0.05 0.00 -0.01 -0.01 0.00 0.10 0.10 -0.02 -0.01 12 1 0.02 0.00 0.06 -0.17 0.00 -0.11 0.08 -0.07 0.06 13 6 0.00 0.00 -0.07 0.02 0.00 0.04 0.02 0.08 -0.01 14 8 0.01 0.00 -0.07 -0.15 0.01 -0.19 0.06 0.02 0.00 15 6 0.22 0.00 0.20 -0.01 0.00 -0.01 0.00 -0.01 0.00 16 6 0.00 0.00 -0.07 0.02 0.00 0.04 -0.02 0.08 0.01 17 1 0.09 0.00 0.61 -0.09 0.00 0.25 0.00 -0.06 0.00 18 1 0.65 0.00 0.15 0.27 0.00 -0.05 0.00 -0.01 0.00 19 8 0.01 0.00 -0.07 -0.15 -0.01 -0.19 -0.06 0.02 0.00 20 1 -0.08 -0.01 0.00 0.32 0.00 0.03 -0.41 0.19 0.09 21 1 -0.08 0.01 0.00 0.31 0.00 0.03 0.41 0.19 -0.09 22 1 0.00 0.00 -0.07 0.09 0.01 0.05 0.04 0.11 -0.03 23 1 -0.01 0.00 -0.07 0.09 -0.01 0.05 -0.04 0.11 0.03 7 8 9 A A A Frequencies -- 226.8424 258.4371 357.8193 Red. masses -- 4.7455 4.7871 2.7921 Frc consts -- 0.1439 0.1884 0.2106 IR Inten -- 0.4109 0.8423 1.8021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.03 0.24 0.00 0.07 0.06 0.00 0.13 2 6 0.01 0.04 -0.02 0.09 0.01 -0.09 -0.11 0.02 -0.05 3 6 0.12 0.04 0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 4 6 -0.12 0.04 -0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 5 6 -0.01 0.04 0.02 0.09 -0.01 -0.09 -0.11 -0.02 -0.05 6 6 0.01 0.07 0.03 0.24 0.00 0.07 0.06 0.00 0.13 7 1 -0.04 0.09 -0.07 0.40 -0.01 0.21 0.18 0.00 0.23 8 1 0.04 0.04 0.00 0.11 0.01 -0.12 -0.26 0.05 -0.14 9 1 0.22 -0.09 0.19 -0.02 -0.01 -0.17 0.19 0.00 0.24 10 1 -0.22 -0.09 -0.18 -0.02 0.01 -0.17 0.19 0.00 0.24 11 1 -0.04 0.04 0.00 0.11 -0.01 -0.12 -0.26 -0.05 -0.14 12 1 0.04 0.09 0.07 0.40 0.01 0.21 0.18 0.00 0.23 13 6 -0.07 -0.16 0.01 -0.05 0.00 0.12 -0.11 0.01 -0.13 14 8 -0.25 -0.02 -0.13 -0.19 0.01 -0.04 0.02 -0.01 0.03 15 6 0.00 0.06 0.00 -0.10 0.00 0.09 -0.01 0.00 -0.02 16 6 0.07 -0.16 -0.01 -0.05 0.00 0.12 -0.11 -0.01 -0.13 17 1 0.00 0.31 0.00 -0.16 0.00 0.28 0.01 0.00 -0.09 18 1 0.00 -0.08 0.00 0.09 0.00 0.07 -0.08 0.00 -0.01 19 8 0.25 -0.02 0.13 -0.19 -0.01 -0.04 0.02 0.01 0.03 20 1 -0.30 0.18 0.09 -0.06 0.00 -0.06 0.30 -0.01 -0.15 21 1 0.31 0.18 -0.09 -0.06 0.00 -0.06 0.30 0.01 -0.15 22 1 -0.11 -0.22 0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 23 1 0.11 -0.22 -0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 10 11 12 A A A Frequencies -- 452.5360 517.8411 558.1483 Red. masses -- 2.6295 4.4142 4.9145 Frc consts -- 0.3173 0.6974 0.9020 IR Inten -- 1.7734 0.6705 0.0531 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.15 -0.16 0.13 0.04 0.03 -0.11 -0.15 2 6 -0.08 0.02 -0.04 -0.04 0.03 0.13 0.08 -0.05 -0.05 3 6 0.00 -0.05 0.01 -0.04 -0.17 0.17 0.02 0.09 -0.09 4 6 0.00 -0.05 -0.01 0.04 -0.17 -0.17 -0.02 0.09 0.09 5 6 0.08 0.02 0.04 0.04 0.03 -0.13 -0.08 -0.05 0.05 6 6 -0.14 0.00 -0.15 0.16 0.13 -0.04 -0.03 -0.11 0.16 7 1 0.42 -0.06 0.43 -0.37 0.06 -0.10 -0.07 0.00 -0.30 8 1 -0.03 0.01 -0.07 0.09 0.01 0.01 0.11 -0.07 0.11 9 1 0.06 -0.08 0.13 -0.06 -0.12 0.17 -0.04 0.10 -0.24 10 1 -0.06 -0.08 -0.13 0.06 -0.12 -0.17 0.04 0.10 0.24 11 1 0.03 0.01 0.07 -0.09 0.01 -0.01 -0.11 -0.07 -0.11 12 1 -0.42 -0.06 -0.43 0.37 0.06 0.10 0.07 0.00 0.30 13 6 0.10 0.01 0.08 0.12 0.01 0.13 0.23 0.00 0.22 14 8 -0.02 0.02 -0.03 -0.01 0.01 -0.04 -0.02 0.04 -0.08 15 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.10 0.01 -0.08 -0.12 0.01 -0.13 -0.23 0.00 -0.22 17 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 18 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19 8 0.02 0.02 0.03 0.01 0.01 0.04 0.02 0.04 0.08 20 1 -0.12 -0.05 0.10 0.11 -0.14 -0.23 0.10 0.05 0.01 21 1 0.12 -0.05 -0.10 -0.10 -0.14 0.23 -0.10 0.05 -0.01 22 1 0.04 0.02 0.03 0.16 -0.03 0.16 0.25 -0.05 0.24 23 1 -0.04 0.03 -0.03 -0.16 -0.03 -0.16 -0.25 -0.05 -0.24 13 14 15 A A A Frequencies -- 571.8484 696.3192 770.5247 Red. masses -- 5.9355 6.8908 5.6656 Frc consts -- 1.1436 1.9685 1.9819 IR Inten -- 1.9405 0.6819 4.7927 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.02 -0.16 -0.01 0.00 0.01 0.06 -0.04 -0.03 2 6 0.03 0.35 0.03 0.00 -0.02 0.01 0.04 0.07 0.02 3 6 -0.05 0.04 0.19 0.02 0.00 0.01 0.01 -0.02 0.03 4 6 -0.05 -0.04 0.19 0.02 0.00 0.01 -0.02 -0.02 -0.03 5 6 0.03 -0.35 0.03 0.00 0.02 0.01 -0.04 0.07 -0.02 6 6 0.15 -0.02 -0.16 -0.01 0.00 0.01 -0.06 -0.04 0.03 7 1 0.00 -0.19 -0.11 -0.01 0.01 0.00 0.00 -0.03 -0.08 8 1 -0.02 0.33 0.04 0.05 -0.03 0.04 -0.31 0.13 -0.18 9 1 -0.09 -0.05 -0.02 -0.02 0.05 -0.04 -0.02 -0.04 -0.07 10 1 -0.09 0.05 -0.02 -0.02 -0.05 -0.04 0.02 -0.03 0.08 11 1 -0.02 -0.33 0.04 0.05 0.03 0.04 0.31 0.13 0.18 12 1 0.00 0.19 -0.10 -0.01 -0.01 0.00 -0.01 -0.03 0.08 13 6 -0.07 0.00 -0.09 0.14 0.02 -0.14 -0.12 0.25 0.17 14 8 -0.01 0.01 0.01 0.01 0.37 0.00 -0.16 -0.15 0.10 15 6 -0.01 0.00 0.01 -0.22 0.00 0.18 0.00 -0.17 0.00 16 6 -0.07 0.00 -0.09 0.14 -0.02 -0.14 0.12 0.25 -0.17 17 1 -0.02 0.00 0.01 -0.24 0.00 0.19 0.00 0.13 0.00 18 1 -0.02 0.00 0.01 -0.36 0.00 0.21 0.00 0.09 0.00 19 8 -0.01 0.00 0.01 0.01 -0.37 0.00 0.16 -0.15 -0.10 20 1 -0.16 0.12 0.20 -0.03 0.03 0.03 0.10 -0.05 -0.12 21 1 -0.16 -0.12 0.20 -0.03 -0.03 0.03 -0.09 -0.04 0.11 22 1 -0.11 -0.03 -0.08 -0.17 -0.31 0.08 -0.14 0.26 0.15 23 1 -0.11 0.03 -0.08 -0.17 0.31 0.08 0.15 0.27 -0.15 16 17 18 A A A Frequencies -- 772.0569 792.4768 829.4490 Red. masses -- 1.2639 1.1544 2.3442 Frc consts -- 0.4439 0.4271 0.9502 IR Inten -- 8.6971 63.9228 11.0727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.03 0.01 -0.05 0.10 -0.07 -0.06 2 6 0.00 -0.04 0.01 0.02 -0.02 0.02 0.03 0.12 0.02 3 6 0.09 0.00 0.02 -0.02 0.01 0.01 0.03 -0.04 0.10 4 6 0.09 0.00 0.02 -0.02 -0.01 0.01 -0.03 -0.04 -0.10 5 6 0.00 0.04 0.01 0.02 0.02 0.02 -0.03 0.12 -0.02 6 6 -0.01 -0.01 0.01 -0.03 -0.01 -0.05 -0.10 -0.07 0.06 7 1 0.07 0.01 0.07 0.33 -0.05 0.30 -0.02 -0.03 -0.16 8 1 0.06 -0.05 0.04 0.39 -0.09 0.24 -0.30 0.17 -0.13 9 1 -0.15 0.24 -0.31 0.06 -0.09 0.12 -0.04 -0.05 -0.09 10 1 -0.15 -0.24 -0.31 0.06 0.09 0.12 0.04 -0.05 0.09 11 1 0.06 0.05 0.04 0.39 0.09 0.24 0.30 0.17 0.13 12 1 0.07 -0.01 0.07 0.33 0.05 0.30 0.02 -0.03 0.16 13 6 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 0.07 -0.07 -0.05 14 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.02 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 16 6 -0.02 0.02 -0.03 -0.02 0.02 -0.03 -0.07 -0.07 0.05 17 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.05 0.00 18 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 19 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 20 1 -0.30 0.25 0.22 0.11 -0.09 -0.06 0.16 -0.05 -0.24 21 1 -0.30 -0.25 0.23 0.11 0.09 -0.06 -0.16 -0.05 0.24 22 1 -0.22 0.09 -0.20 -0.11 0.01 -0.08 -0.25 0.10 -0.32 23 1 -0.22 -0.08 -0.20 -0.11 -0.01 -0.08 0.25 0.10 0.32 19 20 21 A A A Frequencies -- 858.8762 860.6071 933.3457 Red. masses -- 1.3224 1.1747 1.7242 Frc consts -- 0.5748 0.5126 0.8849 IR Inten -- 20.4582 19.4678 3.0854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 0.05 0.01 0.03 0.01 0.04 0.12 2 6 0.01 -0.07 0.01 0.03 -0.02 0.01 0.01 -0.08 0.01 3 6 0.00 0.02 -0.01 -0.03 -0.02 0.00 0.06 0.03 -0.04 4 6 0.00 0.02 0.01 -0.03 0.01 0.00 -0.06 0.03 0.05 5 6 -0.01 -0.07 -0.01 0.03 0.03 0.02 -0.01 -0.08 -0.01 6 6 0.04 0.03 -0.02 0.05 -0.01 0.04 -0.01 0.04 -0.12 7 1 0.00 0.04 0.03 -0.28 0.06 -0.28 -0.31 0.08 -0.18 8 1 0.20 -0.10 0.09 0.15 -0.04 0.02 -0.43 0.02 -0.30 9 1 0.00 0.03 0.00 0.05 -0.12 0.09 -0.01 0.06 -0.20 10 1 0.00 0.04 0.01 0.05 0.12 0.09 0.01 0.06 0.20 11 1 -0.19 -0.10 -0.09 0.17 0.05 0.03 0.43 0.02 0.30 12 1 -0.03 0.04 -0.06 -0.28 -0.06 -0.28 0.31 0.08 0.19 13 6 0.06 0.01 0.02 0.00 -0.02 -0.01 0.02 -0.02 0.01 14 8 -0.03 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 15 6 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 16 6 -0.06 0.01 -0.02 0.00 0.02 -0.01 -0.02 -0.02 -0.01 17 1 0.00 0.08 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 18 1 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 19 8 0.03 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 20 1 0.00 0.05 -0.01 0.08 -0.13 -0.02 0.07 0.04 -0.07 21 1 0.01 0.07 0.01 0.08 0.13 -0.02 -0.07 0.04 0.07 22 1 -0.43 0.28 -0.42 -0.34 0.15 -0.30 0.05 0.01 -0.01 23 1 0.40 0.27 0.39 -0.38 -0.17 -0.34 -0.05 0.01 0.01 22 23 24 A A A Frequencies -- 945.8601 957.8882 978.2206 Red. masses -- 1.4044 1.4636 2.1224 Frc consts -- 0.7403 0.7912 1.1966 IR Inten -- 0.1642 1.4240 46.0064 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.06 -0.10 0.03 -0.07 -0.01 0.00 -0.01 2 6 -0.06 0.05 -0.01 0.01 -0.04 0.00 0.00 0.01 0.00 3 6 0.03 0.05 -0.05 0.06 0.01 0.02 0.00 0.00 -0.01 4 6 0.03 -0.05 -0.05 -0.06 0.01 -0.02 0.00 0.00 0.01 5 6 -0.06 -0.05 -0.01 -0.01 -0.04 0.00 0.00 0.01 0.00 6 6 0.02 -0.01 0.06 0.10 0.03 0.07 0.01 0.00 0.01 7 1 -0.25 0.01 -0.16 0.40 -0.01 0.38 0.03 -0.02 0.04 8 1 0.41 -0.05 0.32 -0.26 0.02 -0.14 0.05 0.00 0.05 9 1 -0.02 0.15 -0.05 -0.03 0.04 -0.18 0.00 -0.02 0.00 10 1 -0.02 -0.15 -0.05 0.03 0.04 0.18 0.00 -0.02 0.00 11 1 0.41 0.05 0.32 0.26 0.02 0.14 -0.05 0.00 -0.05 12 1 -0.25 -0.01 -0.16 -0.40 -0.01 -0.38 -0.03 -0.02 -0.04 13 6 -0.01 -0.01 -0.02 0.00 -0.01 0.01 0.03 0.01 -0.03 14 8 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.01 -0.13 0.01 15 6 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.23 0.00 16 6 -0.01 0.01 -0.02 0.00 -0.01 -0.01 -0.03 0.01 0.03 17 1 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.56 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 19 8 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.13 -0.01 20 1 -0.01 0.08 -0.08 0.13 0.03 -0.18 -0.03 -0.02 0.03 21 1 -0.01 -0.08 -0.08 -0.13 0.03 0.18 0.03 -0.02 -0.03 22 1 0.13 -0.18 0.19 0.02 -0.03 0.03 0.43 0.29 -0.14 23 1 0.13 0.18 0.19 -0.02 -0.03 -0.03 -0.43 0.29 0.14 25 26 27 A A A Frequencies -- 986.9289 1001.0171 1008.2522 Red. masses -- 1.4889 2.3660 1.6365 Frc consts -- 0.8545 1.3968 0.9802 IR Inten -- 1.2113 10.6493 2.0298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.02 0.01 0.02 0.02 -0.05 2 6 0.00 0.00 0.00 0.02 0.07 0.09 0.06 -0.07 0.01 3 6 0.00 0.00 0.00 0.03 0.16 -0.13 -0.13 0.01 0.04 4 6 0.00 0.00 0.00 0.03 -0.16 -0.13 0.13 0.01 -0.04 5 6 0.00 0.00 0.00 0.02 -0.07 0.09 -0.06 -0.07 -0.01 6 6 0.00 0.00 0.00 -0.04 0.02 0.01 -0.02 0.02 0.05 7 1 0.00 0.00 0.00 0.01 -0.13 0.14 0.15 0.20 -0.07 8 1 0.00 0.00 -0.01 -0.33 0.11 0.25 -0.28 0.02 -0.25 9 1 0.00 -0.01 0.00 0.03 0.13 -0.08 -0.01 0.13 0.43 10 1 0.00 0.01 0.00 0.03 -0.13 -0.09 0.00 0.13 -0.43 11 1 0.00 0.00 -0.01 -0.33 -0.11 0.25 0.28 0.02 0.25 12 1 0.00 0.00 0.00 0.01 0.13 0.14 -0.15 0.20 0.07 13 6 -0.01 0.00 0.00 0.01 0.01 0.03 0.01 -0.01 0.00 14 8 -0.03 0.00 -0.04 0.01 0.01 -0.02 0.00 0.00 0.00 15 6 0.13 0.00 0.14 -0.03 0.00 0.03 0.00 0.01 0.00 16 6 -0.01 0.00 0.00 0.01 -0.01 0.03 -0.01 -0.01 0.00 17 1 0.32 0.00 -0.62 -0.02 0.00 0.00 0.00 0.01 0.00 18 1 -0.66 0.00 0.18 -0.06 0.00 0.03 0.00 0.01 0.00 19 8 -0.03 0.00 -0.04 0.01 -0.01 -0.02 0.00 0.00 0.00 20 1 -0.01 0.01 0.01 0.04 -0.24 -0.05 -0.15 0.12 0.14 21 1 -0.01 -0.01 0.01 0.04 0.24 -0.05 0.15 0.12 -0.14 22 1 0.01 0.01 0.00 -0.09 0.26 -0.24 0.01 0.01 -0.02 23 1 0.01 -0.01 0.00 -0.09 -0.26 -0.24 -0.01 0.02 0.02 28 29 30 A A A Frequencies -- 1029.7689 1045.1145 1052.9949 Red. masses -- 1.0700 1.8258 2.1230 Frc consts -- 0.6685 1.1750 1.3870 IR Inten -- 0.3710 41.2061 14.0611 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 2 6 0.00 0.01 0.01 0.02 0.00 0.03 0.08 0.08 0.11 3 6 0.00 0.00 -0.01 0.00 0.02 -0.02 -0.04 -0.01 -0.13 4 6 0.00 0.00 0.01 0.00 -0.02 -0.02 0.04 -0.02 0.13 5 6 0.00 0.01 -0.01 0.02 0.00 0.03 -0.08 0.08 -0.11 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 7 1 0.00 -0.02 0.01 0.02 -0.02 0.03 -0.08 -0.30 0.21 8 1 -0.01 0.01 0.01 -0.16 0.03 -0.01 -0.23 0.12 -0.05 9 1 0.01 -0.02 0.00 0.02 -0.03 -0.03 0.08 -0.26 -0.04 10 1 -0.01 -0.02 0.00 0.02 0.03 -0.03 -0.08 -0.26 0.04 11 1 0.01 0.01 -0.01 -0.16 -0.03 -0.01 0.23 0.12 0.05 12 1 0.00 -0.02 -0.01 0.02 0.02 0.03 0.08 -0.30 -0.21 13 6 0.01 0.00 -0.02 0.00 -0.03 0.01 0.05 -0.01 -0.01 14 8 -0.02 -0.02 -0.02 -0.06 0.05 0.04 -0.02 0.02 0.02 15 6 0.00 0.03 0.00 0.17 0.00 -0.14 0.00 -0.04 0.00 16 6 -0.01 0.00 0.02 0.00 0.03 0.01 -0.05 -0.02 0.01 17 1 0.00 -0.62 0.00 0.14 0.00 -0.13 0.00 0.09 0.00 18 1 0.00 0.77 0.00 0.16 0.00 -0.11 0.00 -0.05 0.00 19 8 0.02 -0.02 0.02 -0.06 -0.05 0.04 0.02 0.02 -0.02 20 1 -0.01 0.00 0.02 -0.01 -0.14 0.06 -0.18 -0.13 0.32 21 1 0.01 0.00 -0.02 -0.01 0.14 0.06 0.18 -0.13 -0.32 22 1 0.07 0.06 -0.05 -0.41 -0.40 0.21 -0.05 0.01 -0.06 23 1 -0.07 0.06 0.05 -0.41 0.40 0.22 0.05 0.01 0.06 31 32 33 A A A Frequencies -- 1068.6826 1086.3625 1108.8205 Red. masses -- 4.2541 3.3625 1.4945 Frc consts -- 2.8626 2.3381 1.0826 IR Inten -- 1.8258 30.9502 2.3746 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.06 -0.06 -0.04 2 6 0.02 0.03 0.02 0.00 0.03 -0.03 0.01 -0.07 -0.02 3 6 -0.02 0.00 -0.03 -0.01 -0.01 0.01 -0.05 0.05 0.04 4 6 0.02 0.00 0.03 -0.01 0.01 0.01 -0.05 -0.05 0.04 5 6 -0.02 0.03 -0.02 0.00 -0.03 -0.03 0.01 0.07 -0.02 6 6 0.00 -0.01 0.00 -0.01 0.01 0.01 0.06 0.06 -0.04 7 1 -0.03 -0.08 0.03 -0.01 0.01 0.00 0.04 -0.01 -0.09 8 1 -0.04 0.04 -0.04 0.16 0.00 -0.02 -0.22 -0.05 0.27 9 1 0.02 -0.06 0.01 -0.04 0.16 0.11 -0.07 0.35 0.31 10 1 -0.02 -0.06 -0.01 -0.04 -0.16 0.11 -0.07 -0.35 0.31 11 1 0.04 0.04 0.04 0.17 0.00 -0.02 -0.22 0.05 0.27 12 1 0.03 -0.08 -0.03 -0.01 -0.01 0.00 0.04 0.01 -0.09 13 6 -0.16 -0.03 0.21 -0.15 0.04 0.15 0.03 0.00 -0.01 14 8 0.14 -0.05 -0.12 0.07 0.17 -0.04 -0.02 -0.02 0.01 15 6 0.00 0.22 0.00 0.12 0.00 -0.11 0.00 0.00 0.00 16 6 0.16 -0.03 -0.21 -0.15 -0.04 0.15 0.03 0.00 -0.01 17 1 0.00 -0.36 0.00 0.12 0.00 -0.16 -0.01 0.00 0.02 18 1 0.00 -0.22 0.00 0.21 0.00 -0.10 -0.03 0.00 0.01 19 8 -0.14 -0.05 0.12 0.07 -0.17 -0.04 -0.02 0.02 0.01 20 1 -0.04 -0.03 0.08 0.02 0.31 -0.18 0.03 0.28 -0.19 21 1 0.04 -0.03 -0.08 0.02 -0.31 -0.18 0.03 -0.28 -0.19 22 1 -0.48 0.09 -0.10 0.02 0.38 -0.12 -0.06 -0.04 -0.01 23 1 0.48 0.09 0.10 0.02 -0.38 -0.12 -0.06 0.04 -0.01 34 35 36 A A A Frequencies -- 1142.5775 1143.5682 1168.6120 Red. masses -- 1.1135 1.4772 2.0565 Frc consts -- 0.8565 1.1382 1.6547 IR Inten -- 1.0350 15.2760 118.4975 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.04 0.02 0.02 -0.01 -0.01 2 6 0.01 0.00 0.02 0.05 0.06 0.06 -0.01 -0.01 0.02 3 6 0.07 0.00 0.01 -0.01 -0.04 -0.05 0.01 -0.03 -0.01 4 6 -0.06 0.00 -0.01 -0.01 0.04 -0.05 0.01 0.03 -0.01 5 6 -0.01 0.00 -0.02 0.05 -0.06 0.06 -0.01 0.01 0.02 6 6 0.00 0.00 0.00 -0.05 -0.04 0.02 0.02 0.01 -0.01 7 1 0.01 0.02 -0.01 -0.06 -0.11 0.12 -0.13 -0.30 0.08 8 1 -0.05 0.00 0.09 0.13 0.07 -0.36 0.03 -0.02 -0.02 9 1 -0.07 0.41 0.13 -0.05 0.22 0.13 -0.01 0.02 0.02 10 1 0.07 0.41 -0.13 -0.05 -0.22 0.13 -0.01 -0.02 0.02 11 1 0.05 0.00 -0.09 0.13 -0.07 -0.36 0.03 0.02 -0.02 12 1 -0.01 0.02 0.01 -0.06 0.11 0.12 -0.13 0.30 0.08 13 6 0.00 0.00 0.00 0.05 0.00 -0.01 0.05 0.00 -0.06 14 8 0.00 0.00 0.00 -0.02 -0.03 0.01 -0.11 0.04 0.09 15 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.11 0.00 -0.09 16 6 0.00 0.00 0.00 0.05 0.00 -0.01 0.05 0.00 -0.06 17 1 0.00 -0.01 0.00 -0.01 0.00 0.03 0.03 0.00 0.05 18 1 0.00 0.00 0.00 -0.04 0.00 0.01 -0.04 0.00 -0.03 19 8 0.00 0.00 0.00 -0.02 0.03 0.01 -0.11 -0.04 0.09 20 1 -0.01 -0.51 0.19 0.11 0.33 -0.29 -0.01 -0.04 0.03 21 1 0.01 -0.50 -0.19 0.11 -0.33 -0.29 -0.01 0.04 0.03 22 1 0.00 0.02 -0.02 -0.16 -0.06 -0.02 0.44 0.33 -0.20 23 1 0.00 0.02 0.02 -0.16 0.06 -0.02 0.44 -0.33 -0.20 37 38 39 A A A Frequencies -- 1173.5717 1189.6678 1192.1763 Red. masses -- 1.3220 1.0305 1.3217 Frc consts -- 1.0728 0.8593 1.1068 IR Inten -- 55.1577 0.2388 0.7288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.02 0.00 0.01 0.01 0.00 0.00 0.00 2 6 0.02 0.03 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 3 6 -0.01 0.05 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 -0.01 -0.05 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 5 6 0.02 -0.03 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 6 6 -0.04 -0.04 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 7 1 0.25 0.60 -0.17 0.13 0.31 -0.11 0.00 0.00 0.00 8 1 0.00 0.04 -0.04 -0.30 -0.01 0.49 -0.01 0.00 0.02 9 1 0.00 -0.01 -0.02 0.04 -0.18 -0.06 -0.01 0.01 0.00 10 1 0.00 0.01 -0.02 -0.04 -0.18 0.06 0.01 0.01 0.00 11 1 0.00 -0.04 -0.04 0.30 -0.01 -0.49 0.01 0.00 -0.02 12 1 0.25 -0.60 -0.17 -0.13 0.31 0.11 0.00 0.00 0.00 13 6 0.03 0.01 -0.02 0.00 0.00 0.00 0.05 0.06 -0.04 14 8 -0.04 0.01 0.03 0.00 0.00 0.00 0.03 -0.05 -0.03 15 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.03 0.00 16 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.05 0.06 0.04 17 1 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.38 0.00 18 1 -0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 0.38 0.00 19 8 -0.04 -0.01 0.03 0.00 0.00 0.00 -0.03 -0.05 0.03 20 1 0.03 0.06 -0.07 0.00 -0.05 0.03 -0.02 -0.01 0.01 21 1 0.03 -0.06 -0.07 0.00 -0.05 -0.03 0.02 -0.01 -0.01 22 1 0.10 0.10 -0.08 -0.01 0.01 -0.01 -0.38 -0.39 0.22 23 1 0.10 -0.10 -0.08 0.01 0.01 0.01 0.38 -0.39 -0.22 40 41 42 A A A Frequencies -- 1201.3410 1271.8393 1282.0623 Red. masses -- 1.0820 1.1163 1.3999 Frc consts -- 0.9200 1.0639 1.3557 IR Inten -- 8.0535 15.4827 2.8788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.02 3 6 0.00 -0.04 0.01 0.02 0.03 -0.06 0.00 0.12 0.01 4 6 0.00 0.04 0.01 -0.02 0.03 0.06 0.00 -0.12 0.01 5 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 -0.02 6 6 -0.01 0.03 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 7 1 -0.02 -0.05 0.03 0.00 0.00 0.00 -0.06 -0.11 0.04 8 1 -0.14 0.00 0.28 0.02 0.00 -0.04 0.08 -0.01 -0.20 9 1 0.04 -0.37 -0.29 0.24 -0.19 0.41 0.19 -0.29 0.17 10 1 0.04 0.37 -0.29 -0.24 -0.19 -0.41 0.19 0.29 0.17 11 1 -0.14 0.00 0.28 -0.02 0.00 0.04 0.08 0.01 -0.20 12 1 -0.02 0.05 0.03 0.00 0.00 0.00 -0.06 0.11 0.04 13 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 14 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 16 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 17 1 0.00 0.00 -0.01 0.00 0.06 0.00 0.10 0.00 -0.38 18 1 0.01 0.00 0.00 0.00 0.06 0.00 0.39 0.00 -0.03 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 20 1 0.11 0.32 -0.23 0.38 -0.18 -0.23 -0.23 0.24 0.07 21 1 0.11 -0.32 -0.23 -0.38 -0.18 0.23 -0.23 -0.24 0.07 22 1 -0.06 0.01 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 23 1 -0.06 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 43 44 45 A A A Frequencies -- 1284.7657 1287.6906 1301.6412 Red. masses -- 1.5340 1.1841 1.5573 Frc consts -- 1.4918 1.1568 1.5546 IR Inten -- 5.1119 36.5621 5.4353 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.02 -0.01 2 6 -0.01 0.03 0.04 0.00 0.02 0.02 0.01 -0.01 -0.02 3 6 0.01 -0.12 -0.06 0.02 -0.04 -0.07 0.00 -0.01 0.00 4 6 0.01 0.12 -0.06 0.02 0.04 -0.07 0.00 -0.01 0.00 5 6 -0.01 -0.03 0.04 0.00 -0.02 0.02 -0.01 -0.01 0.02 6 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 0.01 7 1 0.07 0.14 -0.05 0.03 0.06 -0.02 -0.06 -0.13 0.05 8 1 -0.11 0.02 0.23 -0.05 0.01 0.12 -0.05 -0.01 0.09 9 1 0.01 0.09 0.16 0.19 -0.18 0.34 0.02 0.02 0.09 10 1 0.01 -0.09 0.16 0.19 0.18 0.34 -0.02 0.03 -0.09 11 1 -0.11 -0.02 0.23 -0.05 -0.01 0.12 0.05 -0.01 -0.09 12 1 0.07 -0.14 -0.05 0.03 -0.06 -0.02 0.06 -0.13 -0.05 13 6 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.06 0.05 -0.05 14 8 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.05 -0.04 0.03 15 6 -0.06 0.00 0.05 0.03 0.00 -0.03 0.00 0.14 0.00 16 6 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.06 0.05 0.05 17 1 0.15 0.00 -0.56 -0.10 0.00 0.35 0.00 -0.64 0.00 18 1 0.58 0.00 -0.04 -0.36 0.00 0.02 0.00 -0.61 0.00 19 8 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.05 -0.04 -0.03 20 1 -0.07 -0.03 0.08 -0.30 0.18 0.18 0.05 0.02 -0.05 21 1 -0.07 0.03 0.08 -0.30 -0.18 0.18 -0.05 0.02 0.05 22 1 0.03 0.01 -0.02 -0.02 -0.01 0.01 -0.11 -0.15 0.09 23 1 0.03 -0.01 -0.02 -0.02 0.01 0.01 0.11 -0.15 -0.09 46 47 48 A A A Frequencies -- 1305.0161 1346.7336 1384.7547 Red. masses -- 1.3366 1.8657 4.6628 Frc consts -- 1.3412 1.9937 5.2679 IR Inten -- 0.2896 20.1884 28.2601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 0.01 0.03 0.00 -0.07 -0.16 0.06 2 6 -0.04 0.02 0.07 0.03 -0.05 -0.07 0.01 0.08 -0.15 3 6 0.01 0.04 0.00 -0.04 0.11 0.13 0.01 -0.03 0.03 4 6 -0.01 0.04 0.00 0.04 0.11 -0.13 0.01 0.03 0.03 5 6 0.04 0.02 -0.07 -0.03 -0.05 0.07 0.01 -0.08 -0.15 6 6 0.03 -0.06 -0.02 -0.01 0.03 0.00 -0.07 0.16 0.06 7 1 0.19 0.41 -0.14 -0.10 -0.20 0.07 0.02 -0.06 0.07 8 1 0.21 0.01 -0.33 -0.02 -0.03 -0.01 0.19 0.02 0.08 9 1 0.03 -0.16 -0.13 0.09 -0.42 -0.17 -0.01 0.13 0.12 10 1 -0.03 -0.16 0.13 -0.09 -0.42 0.17 -0.01 -0.13 0.12 11 1 -0.21 0.01 0.33 0.02 -0.03 0.01 0.19 -0.02 0.08 12 1 -0.20 0.41 0.15 0.10 -0.20 -0.07 0.02 0.06 0.07 13 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.10 0.30 0.02 14 8 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.03 0.01 15 6 0.00 0.03 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 16 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.10 -0.30 0.02 17 1 0.00 -0.16 0.00 0.00 0.01 0.00 0.03 0.00 -0.03 18 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 19 8 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.03 0.01 20 1 -0.03 -0.16 0.10 -0.01 -0.39 0.19 -0.09 -0.22 0.21 21 1 0.03 -0.16 -0.10 0.01 -0.39 -0.19 -0.09 0.22 0.21 22 1 -0.04 -0.04 0.02 0.01 0.00 0.01 -0.38 0.11 0.02 23 1 0.04 -0.04 -0.02 -0.01 0.00 -0.01 -0.38 -0.11 0.02 49 50 51 A A A Frequencies -- 1443.7631 1549.3341 1598.3260 Red. masses -- 3.5452 8.6803 7.9384 Frc consts -- 4.3540 12.2765 11.9485 IR Inten -- 2.2686 20.8136 6.8967 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.23 0.07 0.14 0.35 -0.11 -0.26 -0.19 0.23 2 6 0.14 0.01 -0.18 -0.12 -0.13 0.16 0.24 0.15 -0.28 3 6 -0.02 -0.01 0.04 0.00 0.02 -0.02 -0.02 -0.01 0.05 4 6 -0.02 0.01 0.04 0.00 -0.02 -0.02 0.02 -0.01 -0.05 5 6 0.14 -0.01 -0.18 -0.12 0.13 0.16 -0.24 0.15 0.28 6 6 -0.07 -0.23 0.07 0.14 -0.35 -0.12 0.26 -0.19 -0.23 7 1 -0.23 -0.19 0.20 -0.02 0.04 -0.06 0.06 0.32 0.00 8 1 -0.27 0.06 0.35 -0.07 -0.09 0.09 -0.03 0.15 0.10 9 1 -0.01 0.13 0.15 -0.01 -0.10 -0.11 0.02 0.10 0.16 10 1 -0.01 -0.13 0.15 -0.01 0.10 -0.11 -0.02 0.10 -0.16 11 1 -0.27 -0.06 0.35 -0.07 0.09 0.09 0.03 0.15 -0.10 12 1 -0.23 0.19 0.20 -0.02 -0.04 -0.06 -0.06 0.32 0.00 13 6 0.00 -0.03 0.00 -0.01 0.37 -0.02 0.01 -0.01 0.01 14 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 16 6 0.00 0.03 0.00 -0.01 -0.37 -0.02 -0.01 -0.01 -0.01 17 1 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 20 1 -0.03 -0.08 0.07 0.04 0.10 -0.09 0.04 0.05 -0.05 21 1 -0.03 0.08 0.07 0.04 -0.10 -0.09 -0.04 0.05 0.05 22 1 0.04 0.00 -0.01 -0.16 0.09 0.22 0.00 0.01 -0.02 23 1 0.04 0.00 -0.01 -0.16 -0.09 0.22 0.00 0.01 0.02 52 53 54 A A A Frequencies -- 2651.0669 2657.0305 2673.2305 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4669 4.5559 4.5880 IR Inten -- 0.1842 25.8966 76.3202 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 4 6 0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 9 1 0.43 0.18 -0.16 -0.02 -0.01 0.01 0.43 0.18 -0.16 10 1 -0.43 0.18 0.16 -0.02 0.01 0.01 0.43 -0.18 -0.16 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.64 0.00 0.17 0.05 0.00 0.01 18 1 0.00 0.00 0.00 0.05 0.00 0.74 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.31 -0.17 -0.36 -0.01 0.00 -0.01 0.30 0.18 0.36 21 1 0.31 -0.18 0.36 -0.01 0.00 -0.01 0.30 -0.18 0.36 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2697.1348 2732.6464 2733.9073 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6334 4.6051 IR Inten -- 30.3667 9.0753 43.2631 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 3 6 0.00 0.00 0.00 -0.01 -0.03 0.03 -0.01 -0.02 0.03 4 6 0.00 0.00 0.00 0.01 -0.03 -0.03 -0.01 0.02 0.03 5 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 8 1 0.00 0.00 0.00 -0.02 -0.13 -0.01 -0.02 -0.12 -0.01 9 1 -0.01 0.00 0.00 0.45 0.17 -0.14 0.44 0.16 -0.13 10 1 -0.01 0.00 0.00 -0.44 0.16 0.13 0.45 -0.17 -0.14 11 1 0.00 0.00 0.00 0.02 -0.13 0.01 -0.02 0.12 -0.01 12 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.71 0.00 0.23 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 -0.09 0.00 -0.66 0.00 0.00 0.00 0.00 0.00 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 -0.01 -0.02 0.31 0.15 0.33 -0.32 -0.16 -0.34 21 1 -0.02 0.01 -0.02 -0.32 0.16 -0.33 -0.32 0.15 -0.33 22 1 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.00 -0.01 23 1 0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2737.3327 2741.4572 2747.5421 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7246 4.7445 4.7795 IR Inten -- 32.2532 38.5923 176.1759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 0.02 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 0.02 0.00 6 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.08 -0.07 -0.09 0.07 -0.07 -0.09 -0.04 0.03 0.04 8 1 0.10 0.62 0.05 0.10 0.65 0.06 -0.04 -0.23 -0.02 9 1 0.09 0.03 -0.03 0.09 0.03 -0.03 -0.02 -0.01 0.01 10 1 -0.09 0.03 0.03 0.09 -0.03 -0.03 0.02 -0.01 -0.01 11 1 -0.10 0.62 -0.05 0.10 -0.64 0.06 0.04 -0.23 0.02 12 1 -0.08 -0.07 0.09 0.07 0.06 -0.08 0.04 0.03 -0.04 13 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.01 0.04 0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 0.04 -0.03 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.06 0.03 0.06 -0.05 -0.02 -0.05 -0.01 0.00 -0.01 21 1 -0.06 0.03 -0.06 -0.05 0.02 -0.05 0.01 0.00 0.01 22 1 0.06 -0.16 -0.17 0.05 -0.12 -0.13 0.17 -0.44 -0.46 23 1 -0.06 -0.16 0.17 0.05 0.12 -0.13 -0.17 -0.44 0.47 61 62 63 A A A Frequencies -- 2752.6484 2759.1048 2770.1325 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8239 4.7988 4.8727 IR Inten -- 80.6333 75.2118 144.5113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 -0.03 -0.03 0.03 -0.02 -0.04 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 6 -0.01 0.00 0.01 -0.03 -0.03 0.03 0.03 0.02 -0.04 7 1 0.10 -0.09 -0.12 -0.38 0.34 0.46 -0.37 0.34 0.44 8 1 0.02 0.15 0.01 0.03 0.15 0.01 0.03 0.16 0.01 9 1 0.02 0.01 -0.01 0.01 0.00 0.00 0.03 0.01 -0.01 10 1 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.03 -0.01 -0.01 11 1 0.02 -0.15 0.01 -0.03 0.15 -0.01 0.03 -0.16 0.01 12 1 0.10 0.09 -0.12 0.38 0.35 -0.46 -0.37 -0.34 0.44 13 6 0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 17 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 21 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 22 1 -0.17 0.44 0.47 0.00 0.01 0.01 -0.04 0.09 0.10 23 1 -0.17 -0.44 0.47 0.00 0.01 -0.01 -0.04 -0.09 0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.834401643.871441763.76135 X 0.99984 0.00001 -0.01798 Y -0.00001 1.00000 -0.00013 Z 0.01798 0.00013 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05269 0.04911 Rotational constants (GHZ): 1.90006 1.09786 1.02323 1 imaginary frequencies ignored. Zero-point vibrational energy 469170.7 (Joules/Mol) 112.13450 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.58 160.90 239.58 299.08 308.66 (Kelvin) 326.38 371.83 514.82 651.10 745.06 803.05 822.76 1001.85 1108.61 1110.82 1140.20 1193.39 1235.73 1238.22 1342.87 1360.88 1378.19 1407.44 1419.97 1440.24 1450.65 1481.61 1503.68 1515.02 1537.59 1563.03 1595.34 1643.91 1645.34 1681.37 1688.51 1711.66 1715.27 1728.46 1829.89 1844.60 1848.49 1852.70 1872.77 1877.62 1937.65 1992.35 2077.25 2229.14 2299.63 3814.29 3822.87 3846.18 3880.57 3931.66 3933.48 3938.41 3944.34 3953.10 3960.44 3969.73 3985.60 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189079 Thermal correction to Gibbs Free Energy= 0.144337 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183646 Sum of electronic and thermal Free Energies= 0.138904 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.056 37.563 94.167 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.799 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.237 Vibration 3 0.624 1.884 2.474 Vibration 4 0.641 1.829 2.062 Vibration 5 0.644 1.819 2.005 Vibration 6 0.651 1.800 1.904 Vibration 7 0.667 1.748 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.528 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407101D-66 -66.390298 -152.869311 Total V=0 0.637912D+16 15.804761 36.391806 Vib (Bot) 0.929605D-80 -80.031702 -184.279803 Vib (Bot) 1 0.226505D+01 0.355078 0.817598 Vib (Bot) 2 0.183076D+01 0.262632 0.604732 Vib (Bot) 3 0.121162D+01 0.083368 0.191961 Vib (Bot) 4 0.956288D+00 -0.019411 -0.044696 Vib (Bot) 5 0.924117D+00 -0.034273 -0.078917 Vib (Bot) 6 0.869453D+00 -0.060754 -0.139891 Vib (Bot) 7 0.752139D+00 -0.123702 -0.284834 Vib (Bot) 8 0.512986D+00 -0.289895 -0.667507 Vib (Bot) 9 0.378166D+00 -0.422317 -0.972421 Vib (Bot) 10 0.312322D+00 -0.505397 -1.163721 Vib (Bot) 11 0.278963D+00 -0.554454 -1.276677 Vib (Bot) 12 0.268645D+00 -0.570821 -1.314364 Vib (V=0) 0.145666D+03 2.163357 4.981314 Vib (V=0) 1 0.281958D+01 0.450185 1.036589 Vib (V=0) 2 0.239781D+01 0.379815 0.874556 Vib (V=0) 3 0.181074D+01 0.257855 0.593734 Vib (V=0) 4 0.157911D+01 0.198413 0.456864 Vib (V=0) 5 0.155071D+01 0.190531 0.438713 Vib (V=0) 6 0.150297D+01 0.176950 0.407443 Vib (V=0) 7 0.140317D+01 0.147110 0.338733 Vib (V=0) 8 0.121635D+01 0.085058 0.195853 Vib (V=0) 9 0.112690D+01 0.051887 0.119475 Vib (V=0) 10 0.108953D+01 0.037239 0.085746 Vib (V=0) 11 0.107256D+01 0.030420 0.070044 Vib (V=0) 12 0.106760D+01 0.028409 0.065414 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594052D+06 5.773824 13.294722 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004269 -0.000056360 -0.000020766 2 6 0.000024595 0.000008827 -0.000007821 3 6 -0.000003699 0.000000752 0.000002817 4 6 -0.000005521 0.000000434 0.000008198 5 6 0.000019782 -0.000008910 -0.000006220 6 6 0.000005763 0.000055440 -0.000018394 7 1 -0.000003806 -0.000000525 0.000004159 8 1 -0.000005124 0.000003307 0.000004508 9 1 -0.000003137 -0.000000768 0.000002340 10 1 -0.000000191 -0.000002707 -0.000006778 11 1 -0.000004422 -0.000002330 0.000001730 12 1 -0.000003104 0.000000261 0.000003876 13 6 -0.000023838 0.000023625 0.000013210 14 8 0.000019473 0.000002705 -0.000004216 15 6 -0.000000763 -0.000002299 0.000009912 16 6 -0.000012409 -0.000028477 0.000010236 17 1 -0.000000347 -0.000001242 -0.000000061 18 1 0.000003756 0.000004840 -0.000004067 19 8 0.000003526 0.000002557 0.000002233 20 1 0.000003333 -0.000002532 0.000003389 21 1 0.000003021 0.000002561 0.000002247 22 1 -0.000011985 0.000003006 0.000000504 23 1 -0.000009173 -0.000002163 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056360 RMS 0.000013137 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038632 RMS 0.000004966 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09577 0.00090 0.00117 0.00143 0.00218 Eigenvalues --- 0.00471 0.01051 0.01091 0.01168 0.01290 Eigenvalues --- 0.01588 0.01616 0.01691 0.02046 0.02092 Eigenvalues --- 0.02318 0.02394 0.02634 0.02731 0.02984 Eigenvalues --- 0.03089 0.03253 0.03501 0.03561 0.03789 Eigenvalues --- 0.04069 0.04467 0.04674 0.04712 0.05002 Eigenvalues --- 0.05229 0.05522 0.05767 0.07438 0.08035 Eigenvalues --- 0.09561 0.10225 0.10466 0.11704 0.12463 Eigenvalues --- 0.16938 0.18960 0.20022 0.21732 0.22480 Eigenvalues --- 0.22969 0.24324 0.25592 0.26011 0.26270 Eigenvalues --- 0.26421 0.26510 0.27596 0.27954 0.28401 Eigenvalues --- 0.29152 0.30150 0.32088 0.33567 0.39720 Eigenvalues --- 0.47795 0.48053 0.57755 Eigenvectors required to have negative eigenvalues: R15 R6 R21 R2 D92 1 -0.58002 -0.54654 0.16193 -0.16075 0.14768 R13 R1 D94 D113 D85 1 0.14441 0.14377 -0.12913 -0.11481 0.09975 Angle between quadratic step and forces= 79.54 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025409 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62794 0.00002 0.00000 0.00003 0.00003 2.62797 R2 2.65765 -0.00004 0.00000 -0.00008 -0.00008 2.65757 R3 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R4 2.84860 0.00001 0.00000 0.00003 0.00003 2.84863 R5 2.05899 0.00000 0.00000 0.00001 0.00001 2.05901 R6 4.05290 -0.00002 0.00000 -0.00041 -0.00041 4.05249 R7 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R8 2.09495 0.00000 0.00000 -0.00001 -0.00001 2.09494 R9 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R10 2.84865 0.00000 0.00000 -0.00002 -0.00002 2.84863 R11 2.09491 0.00000 0.00000 0.00003 0.00003 2.09494 R12 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R13 2.62801 0.00001 0.00000 -0.00003 -0.00003 2.62797 R14 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R15 4.05187 -0.00003 0.00000 0.00062 0.00062 4.05249 R16 2.05100 0.00000 0.00000 0.00001 0.00001 2.05101 R17 4.52968 0.00000 0.00000 0.00138 0.00138 4.53106 R18 4.29235 0.00000 0.00000 -0.00042 -0.00042 4.29193 R19 4.29058 0.00000 0.00000 0.00136 0.00136 4.29193 R20 2.66897 0.00001 0.00000 0.00005 0.00005 2.66901 R21 2.64723 0.00002 0.00000 0.00001 0.00001 2.64724 R22 2.02845 0.00000 0.00000 0.00003 0.00003 2.02848 R23 2.74460 0.00000 0.00000 -0.00002 -0.00002 2.74458 R24 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R25 2.07412 0.00000 0.00000 -0.00002 -0.00002 2.07410 R26 2.74456 0.00000 0.00000 0.00002 0.00002 2.74458 R27 2.66905 0.00000 0.00000 -0.00003 -0.00003 2.66901 R28 2.02849 0.00000 0.00000 -0.00001 -0.00001 2.02848 A1 2.05848 0.00000 0.00000 0.00002 0.00002 2.05849 A2 2.11456 0.00000 0.00000 -0.00001 -0.00001 2.11454 A3 2.09696 0.00000 0.00000 0.00002 0.00002 2.09698 A4 2.09767 0.00000 0.00000 -0.00002 -0.00002 2.09765 A5 2.10637 0.00000 0.00000 -0.00001 -0.00001 2.10636 A6 1.66914 -0.00001 0.00000 -0.00012 -0.00012 1.66902 A7 2.00373 0.00000 0.00000 -0.00005 -0.00005 2.00368 A8 1.69693 0.00000 0.00000 0.00018 0.00018 1.69711 A9 1.71076 0.00000 0.00000 0.00014 0.00014 1.71090 A10 1.96882 0.00000 0.00000 0.00004 0.00004 1.96886 A11 1.91819 0.00000 0.00000 0.00001 0.00001 1.91820 A12 1.88376 0.00000 0.00000 -0.00001 -0.00001 1.88375 A13 1.93018 0.00000 0.00000 -0.00003 -0.00003 1.93016 A14 1.91226 0.00000 0.00000 0.00003 0.00003 1.91228 A15 1.84599 0.00000 0.00000 -0.00005 -0.00005 1.84595 A16 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A17 1.93016 0.00000 0.00000 -0.00001 -0.00001 1.93016 A18 1.91223 0.00000 0.00000 0.00006 0.00006 1.91228 A19 1.91832 0.00000 0.00000 -0.00012 -0.00012 1.91820 A20 1.88366 0.00000 0.00000 0.00009 0.00009 1.88375 A21 1.84596 0.00000 0.00000 -0.00001 -0.00001 1.84595 A22 2.09752 0.00000 0.00000 0.00013 0.00013 2.09765 A23 2.00368 0.00000 0.00000 0.00000 0.00000 2.00368 A24 1.69741 0.00000 0.00000 -0.00030 -0.00030 1.69711 A25 2.10638 0.00000 0.00000 -0.00002 -0.00002 2.10636 A26 1.66920 -0.00001 0.00000 -0.00018 -0.00018 1.66902 A27 1.71070 0.00000 0.00000 0.00020 0.00020 1.71090 A28 2.05842 0.00000 0.00000 0.00007 0.00007 2.05849 A29 2.09699 0.00000 0.00000 0.00000 0.00000 2.09698 A30 2.11458 0.00000 0.00000 -0.00003 -0.00003 2.11454 A31 1.87809 0.00000 0.00000 -0.00018 -0.00018 1.87791 A32 2.14624 0.00000 0.00000 0.00036 0.00036 2.14660 A33 0.92349 0.00000 0.00000 -0.00013 -0.00013 0.92336 A34 2.14673 0.00000 0.00000 -0.00013 -0.00013 2.14660 A35 1.79108 0.00000 0.00000 0.00017 0.00017 1.79125 A36 1.88085 0.00000 0.00000 0.00004 0.00004 1.88089 A37 1.53295 0.00000 0.00000 -0.00005 -0.00005 1.53289 A38 1.90600 0.00000 0.00000 -0.00002 -0.00002 1.90598 A39 1.94098 0.00000 0.00000 -0.00002 -0.00002 1.94096 A40 2.30121 0.00000 0.00000 -0.00004 -0.00004 2.30118 A41 1.58251 0.00000 0.00000 -0.00035 -0.00035 1.58216 A42 1.52757 0.00000 0.00000 -0.00043 -0.00043 1.52713 A43 1.87453 0.00000 0.00000 0.00000 0.00000 1.87452 A44 1.88856 0.00000 0.00000 -0.00001 -0.00001 1.88855 A45 1.89786 0.00000 0.00000 0.00001 0.00001 1.89787 A46 1.86180 0.00000 0.00000 -0.00001 -0.00001 1.86179 A47 2.02285 0.00000 0.00000 -0.00002 -0.00002 2.02283 A48 1.88857 0.00000 0.00000 -0.00002 -0.00002 1.88855 A49 1.89782 0.00000 0.00000 0.00005 0.00005 1.89787 A50 1.88092 0.00000 0.00000 -0.00003 -0.00003 1.88089 A51 1.79109 0.00000 0.00000 0.00017 0.00017 1.79125 A52 1.53338 0.00000 0.00000 -0.00048 -0.00048 1.53290 A53 1.90598 0.00000 0.00000 0.00001 0.00001 1.90598 A54 2.30106 0.00000 0.00000 0.00012 0.00012 2.30118 A55 1.94086 0.00000 0.00000 0.00010 0.00010 1.94096 A56 1.07260 0.00000 0.00000 -0.00015 -0.00015 1.07246 A57 1.81181 0.00000 0.00000 0.00031 0.00031 1.81213 A58 1.81258 0.00000 0.00000 -0.00045 -0.00045 1.81213 A59 1.87451 0.00000 0.00000 0.00001 0.00001 1.87452 D1 -0.61609 0.00000 0.00000 0.00007 0.00007 -0.61602 D2 2.95399 0.00000 0.00000 0.00029 0.00029 2.95427 D3 1.15977 0.00000 0.00000 0.00020 0.00020 1.15998 D4 2.69910 0.00000 0.00000 -0.00009 -0.00009 2.69900 D5 -0.01401 0.00000 0.00000 0.00013 0.00013 -0.01389 D6 -1.80823 0.00000 0.00000 0.00004 0.00004 -1.80818 D7 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D8 -2.96987 0.00000 0.00000 -0.00010 -0.00010 -2.96997 D9 2.96971 0.00000 0.00000 0.00026 0.00026 2.96997 D10 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D11 0.58676 -0.00001 0.00000 0.00007 0.00007 0.58683 D12 2.74953 -0.00001 0.00000 0.00007 0.00007 2.74961 D13 -1.52839 -0.00001 0.00000 0.00002 0.00002 -1.52838 D14 -2.95941 0.00000 0.00000 -0.00013 -0.00013 -2.95954 D15 -0.79663 0.00000 0.00000 -0.00013 -0.00013 -0.79676 D16 1.20862 0.00000 0.00000 -0.00018 -0.00018 1.20844 D17 -1.17343 0.00000 0.00000 0.00011 0.00011 -1.17332 D18 0.98934 0.00000 0.00000 0.00011 0.00011 0.98945 D19 2.99460 0.00000 0.00000 0.00005 0.00005 2.99466 D20 -3.02707 0.00000 0.00000 -0.00046 -0.00046 -3.02752 D21 -1.01650 0.00000 0.00000 -0.00038 -0.00038 -1.01688 D22 1.31434 0.00000 0.00000 -0.00043 -0.00043 1.31391 D23 -0.90727 0.00000 0.00000 -0.00047 -0.00047 -0.90774 D24 1.10329 0.00000 0.00000 -0.00039 -0.00039 1.10290 D25 -2.84905 0.00000 0.00000 -0.00044 -0.00044 -2.84949 D26 1.12462 0.00000 0.00000 -0.00044 -0.00044 1.12418 D27 3.13519 0.00000 0.00000 -0.00037 -0.00037 3.13482 D28 -0.81716 0.00000 0.00000 -0.00042 -0.00042 -0.81757 D29 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D30 2.15667 0.00000 0.00000 -0.00050 -0.00050 2.15617 D31 -2.09842 0.00000 0.00000 -0.00049 -0.00049 -2.09891 D32 -2.15581 0.00000 0.00000 -0.00036 -0.00036 -2.15617 D33 0.00053 0.00000 0.00000 -0.00053 -0.00053 0.00000 D34 2.02862 0.00000 0.00000 -0.00052 -0.00052 2.02810 D35 2.09922 0.00000 0.00000 -0.00030 -0.00030 2.09891 D36 -2.02764 0.00000 0.00000 -0.00047 -0.00047 -2.02810 D37 0.00046 0.00000 0.00000 -0.00046 -0.00046 0.00000 D38 -0.73183 0.00000 0.00000 0.00027 0.00027 -0.73157 D39 -1.72233 0.00000 0.00000 0.00055 0.00055 -1.72178 D40 1.45326 0.00000 0.00000 0.00031 0.00031 1.45357 D41 0.46277 0.00000 0.00000 0.00059 0.00059 0.46336 D42 -2.76099 0.00000 0.00000 0.00030 0.00030 -2.76069 D43 2.53170 0.00000 0.00000 0.00058 0.00058 2.53227 D44 -0.58734 0.00001 0.00000 0.00051 0.00051 -0.58683 D45 2.95932 0.00000 0.00000 0.00022 0.00022 2.95954 D46 1.17318 0.00000 0.00000 0.00014 0.00014 1.17332 D47 -2.75021 0.00001 0.00000 0.00061 0.00061 -2.74961 D48 0.79645 0.00000 0.00000 0.00031 0.00031 0.79676 D49 -0.98969 0.00000 0.00000 0.00024 0.00024 -0.98945 D50 1.52773 0.00001 0.00000 0.00064 0.00064 1.52837 D51 -1.20879 0.00000 0.00000 0.00035 0.00035 -1.20844 D52 -2.99493 0.00000 0.00000 0.00027 0.00027 -2.99466 D53 -0.46400 0.00000 0.00000 0.00064 0.00064 -0.46336 D54 1.72123 0.00000 0.00000 0.00055 0.00055 1.72178 D55 -2.53286 0.00000 0.00000 0.00059 0.00059 -2.53228 D56 0.61640 0.00000 0.00000 -0.00038 -0.00038 0.61602 D57 -2.69884 0.00000 0.00000 -0.00016 -0.00016 -2.69900 D58 -2.95421 0.00000 0.00000 -0.00006 -0.00006 -2.95427 D59 0.01373 0.00000 0.00000 0.00016 0.00016 0.01389 D60 -1.16003 0.00000 0.00000 0.00006 0.00006 -1.15998 D61 1.80791 0.00000 0.00000 0.00027 0.00027 1.80818 D62 -1.10251 0.00000 0.00000 -0.00039 -0.00039 -1.10290 D63 0.90805 0.00000 0.00000 -0.00031 -0.00031 0.90774 D64 2.84980 0.00000 0.00000 -0.00031 -0.00031 2.84949 D65 1.01723 0.00000 0.00000 -0.00034 -0.00034 1.01688 D66 3.02779 0.00000 0.00000 -0.00027 -0.00027 3.02752 D67 -1.31364 0.00000 0.00000 -0.00027 -0.00027 -1.31391 D68 -3.13445 0.00000 0.00000 -0.00037 -0.00037 -3.13482 D69 -1.12389 0.00000 0.00000 -0.00029 -0.00029 -1.12418 D70 0.81787 0.00000 0.00000 -0.00029 -0.00029 0.81758 D71 0.04232 0.00000 0.00000 -0.00035 -0.00035 0.04197 D72 -1.83199 0.00000 0.00000 -0.00036 -0.00036 -1.83235 D73 2.10903 0.00000 0.00000 0.00022 0.00022 2.10926 D74 0.23472 0.00000 0.00000 0.00021 0.00021 0.23494 D75 -0.50809 0.00000 0.00000 -0.00024 -0.00024 -0.50833 D76 1.21022 0.00000 0.00000 -0.00095 -0.00095 1.20927 D77 -2.04047 0.00000 0.00000 0.00038 0.00038 -2.04009 D78 -0.32216 0.00000 0.00000 -0.00032 -0.00032 -0.32248 D79 0.50867 0.00000 0.00000 -0.00034 -0.00034 0.50833 D80 -1.20836 0.00000 0.00000 -0.00091 -0.00091 -1.20927 D81 0.42734 0.00000 0.00000 0.00027 0.00027 0.42761 D82 1.95650 0.00000 0.00000 -0.00029 -0.00029 1.95621 D83 -1.56492 0.00000 0.00000 0.00015 0.00015 -1.56477 D84 -0.03575 0.00000 0.00000 -0.00042 -0.00042 -0.03617 D85 2.04345 0.00000 0.00000 0.00028 0.00028 2.04373 D86 -2.71057 0.00000 0.00000 -0.00028 -0.00028 -2.71085 D87 -0.00040 0.00000 0.00000 0.00040 0.00040 0.00000 D88 -1.93369 0.00000 0.00000 0.00022 0.00022 -1.93347 D89 1.80680 -0.00001 0.00000 -0.00026 -0.00026 1.80654 D90 1.93286 0.00000 0.00000 0.00061 0.00061 1.93347 D91 -0.00043 0.00000 0.00000 0.00043 0.00043 0.00000 D92 -2.54313 0.00000 0.00000 -0.00005 -0.00005 -2.54318 D93 -1.80699 0.00001 0.00000 0.00045 0.00045 -1.80654 D94 2.54290 0.00000 0.00000 0.00027 0.00027 2.54318 D95 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D96 -2.62821 0.00000 0.00000 -0.00029 -0.00029 -2.62850 D97 -0.41746 0.00000 0.00000 -0.00032 -0.00032 -0.41777 D98 1.62651 0.00000 0.00000 -0.00026 -0.00026 1.62625 D99 2.08545 0.00000 0.00000 0.00021 0.00021 2.08566 D100 -1.98698 0.00000 0.00000 0.00018 0.00018 -1.98680 D101 0.05698 0.00000 0.00000 0.00024 0.00024 0.05722 D102 0.45580 0.00000 0.00000 0.00057 0.00057 0.45637 D103 1.56409 0.00000 0.00000 0.00040 0.00040 1.56449 D104 2.58697 0.00000 0.00000 0.00056 0.00056 2.58753 D105 -2.58792 0.00000 0.00000 0.00038 0.00038 -2.58753 D106 -1.56504 0.00000 0.00000 0.00055 0.00055 -1.56449 D107 -0.45675 0.00000 0.00000 0.00038 0.00038 -0.45637 D108 -0.05724 0.00000 0.00000 0.00002 0.00002 -0.05722 D109 -2.08570 0.00000 0.00000 0.00004 0.00004 -2.08566 D110 1.98675 0.00000 0.00000 0.00005 0.00005 1.98680 D111 -1.95589 0.00000 0.00000 -0.00032 -0.00032 -1.95621 D112 0.03644 0.00000 0.00000 -0.00027 -0.00027 0.03617 D113 2.71074 0.00000 0.00000 0.00012 0.00012 2.71085 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001438 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-2.902377D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4064 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5074 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(2,13) 2.1447 -DE/DX = 0.0 ! ! R7 R(3,4) 1.541 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1086 -DE/DX = 0.0 ! ! R9 R(3,21) 1.1101 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5074 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1086 -DE/DX = 0.0 ! ! R12 R(4,20) 1.1101 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3907 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0896 -DE/DX = 0.0 ! ! R15 R(5,16) 2.1442 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0853 -DE/DX = 0.0 ! ! R17 R(9,14) 2.397 -DE/DX = 0.0 ! ! R18 R(9,18) 2.2714 -DE/DX = 0.0 ! ! R19 R(10,18) 2.2705 -DE/DX = 0.0 ! ! R20 R(13,14) 1.4124 -DE/DX = 0.0 ! ! R21 R(13,16) 1.4009 -DE/DX = 0.0 ! ! R22 R(13,22) 1.0734 -DE/DX = 0.0 ! ! R23 R(14,15) 1.4524 -DE/DX = 0.0 ! ! R24 R(15,17) 1.0982 -DE/DX = 0.0 ! ! R25 R(15,18) 1.0976 -DE/DX = 0.0 ! ! R26 R(15,19) 1.4524 -DE/DX = 0.0 ! ! R27 R(16,19) 1.4124 -DE/DX = 0.0 ! ! R28 R(16,23) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9421 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.1551 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1471 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1876 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.6862 -DE/DX = 0.0 ! ! A6 A(1,2,13) 95.6346 -DE/DX = 0.0 ! ! A7 A(3,2,8) 114.8052 -DE/DX = 0.0 ! ! A8 A(3,2,13) 97.2267 -DE/DX = 0.0 ! ! A9 A(8,2,13) 98.0195 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.8052 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.904 -DE/DX = 0.0 ! ! A12 A(2,3,21) 107.9315 -DE/DX = 0.0 ! ! A13 A(4,3,9) 110.5913 -DE/DX = 0.0 ! ! A14 A(4,3,21) 109.5642 -DE/DX = 0.0 ! ! A15 A(9,3,21) 105.7677 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.8072 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.5903 -DE/DX = 0.0 ! ! A18 A(3,4,20) 109.5625 -DE/DX = 0.0 ! ! A19 A(5,4,10) 109.9117 -DE/DX = 0.0 ! ! A20 A(5,4,20) 107.9261 -DE/DX = 0.0 ! ! A21 A(10,4,20) 105.7658 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.1788 -DE/DX = 0.0 ! ! A23 A(4,5,11) 114.8023 -DE/DX = 0.0 ! ! A24 A(4,5,16) 97.2543 -DE/DX = 0.0 ! ! A25 A(6,5,11) 120.6867 -DE/DX = 0.0 ! ! A26 A(6,5,16) 95.6382 -DE/DX = 0.0 ! ! A27 A(11,5,16) 98.0159 -DE/DX = 0.0 ! ! A28 A(1,6,5) 117.9389 -DE/DX = 0.0 ! ! A29 A(1,6,12) 120.1486 -DE/DX = 0.0 ! ! A30 A(5,6,12) 121.1563 -DE/DX = 0.0 ! ! A31 A(3,9,14) 107.6065 -DE/DX = 0.0 ! ! A32 A(3,9,18) 122.9705 -DE/DX = 0.0 ! ! A33 A(14,9,18) 52.9121 -DE/DX = 0.0 ! ! A34 A(4,10,18) 122.9985 -DE/DX = 0.0 ! ! A35 A(2,13,14) 102.6213 -DE/DX = 0.0 ! ! A36 A(2,13,16) 107.7647 -DE/DX = 0.0 ! ! A37 A(2,13,22) 87.8314 -DE/DX = 0.0 ! ! A38 A(14,13,16) 109.2058 -DE/DX = 0.0 ! ! A39 A(14,13,22) 111.21 -DE/DX = 0.0 ! ! A40 A(16,13,22) 131.8498 -DE/DX = 0.0 ! ! A41 A(9,14,13) 90.6712 -DE/DX = 0.0 ! ! A42 A(9,14,15) 87.5231 -DE/DX = 0.0 ! ! A43 A(13,14,15) 107.4025 -DE/DX = 0.0 ! ! A44 A(14,15,17) 108.2064 -DE/DX = 0.0 ! ! A45 A(14,15,18) 108.7396 -DE/DX = 0.0 ! ! A46 A(14,15,19) 106.6731 -DE/DX = 0.0 ! ! A47 A(17,15,18) 115.9008 -DE/DX = 0.0 ! ! A48 A(17,15,19) 108.2072 -DE/DX = 0.0 ! ! A49 A(18,15,19) 108.7373 -DE/DX = 0.0 ! ! A50 A(5,16,13) 107.7688 -DE/DX = 0.0 ! ! A51 A(5,16,19) 102.6218 -DE/DX = 0.0 ! ! A52 A(5,16,23) 87.8561 -DE/DX = 0.0 ! ! A53 A(13,16,19) 109.2044 -DE/DX = 0.0 ! ! A54 A(13,16,23) 131.8409 -DE/DX = 0.0 ! ! A55 A(19,16,23) 111.2029 -DE/DX = 0.0 ! ! A56 A(9,18,10) 61.4557 -DE/DX = 0.0 ! ! A57 A(9,18,15) 103.8092 -DE/DX = 0.0 ! ! A58 A(10,18,15) 103.8531 -DE/DX = 0.0 ! ! A59 A(15,19,16) 107.4015 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -35.2993 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.2509 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 66.4501 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 154.6468 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.803 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) -103.6038 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0062 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -170.1611 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 170.1519 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.003 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 33.6189 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 157.5367 -DE/DX = 0.0 ! ! D13 D(1,2,3,21) -87.5705 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -169.5615 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -45.6438 -DE/DX = 0.0 ! ! D16 D(8,2,3,21) 69.2491 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) -67.2325 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) 56.6853 -DE/DX = 0.0 ! ! D19 D(13,2,3,21) 171.5781 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) -173.4381 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) -58.2414 -DE/DX = 0.0 ! ! D22 D(1,2,13,22) 75.3061 -DE/DX = 0.0 ! ! D23 D(3,2,13,14) -51.983 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 63.2137 -DE/DX = 0.0 ! ! D25 D(3,2,13,22) -163.2388 -DE/DX = 0.0 ! ! D26 D(8,2,13,14) 64.4362 -DE/DX = 0.0 ! ! D27 D(8,2,13,16) 179.6329 -DE/DX = 0.0 ! ! D28 D(8,2,13,22) -46.8196 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0194 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 123.5682 -DE/DX = 0.0 ! ! D31 D(2,3,4,20) -120.2307 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -123.5186 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.0302 -DE/DX = 0.0 ! ! D34 D(9,3,4,20) 116.2313 -DE/DX = 0.0 ! ! D35 D(21,3,4,5) 120.2763 -DE/DX = 0.0 ! ! D36 D(21,3,4,10) -116.1749 -DE/DX = 0.0 ! ! D37 D(21,3,4,20) 0.0262 -DE/DX = 0.0 ! ! D38 D(2,3,9,14) -41.931 -DE/DX = 0.0 ! ! D39 D(2,3,9,18) -98.6823 -DE/DX = 0.0 ! ! D40 D(4,3,9,14) 83.2659 -DE/DX = 0.0 ! ! D41 D(4,3,9,18) 26.5147 -DE/DX = 0.0 ! ! D42 D(21,3,9,14) -158.1931 -DE/DX = 0.0 ! ! D43 D(21,3,9,18) 145.0556 -DE/DX = 0.0 ! ! D44 D(3,4,5,6) -33.652 -DE/DX = 0.0 ! ! D45 D(3,4,5,11) 169.5566 -DE/DX = 0.0 ! ! D46 D(3,4,5,16) 67.2185 -DE/DX = 0.0 ! ! D47 D(10,4,5,6) -157.5756 -DE/DX = 0.0 ! ! D48 D(10,4,5,11) 45.633 -DE/DX = 0.0 ! ! D49 D(10,4,5,16) -56.7051 -DE/DX = 0.0 ! ! D50 D(20,4,5,6) 87.5327 -DE/DX = 0.0 ! ! D51 D(20,4,5,11) -69.2586 -DE/DX = 0.0 ! ! D52 D(20,4,5,16) -171.5968 -DE/DX = 0.0 ! ! D53 D(3,4,10,18) -26.585 -DE/DX = 0.0 ! ! D54 D(5,4,10,18) 98.6192 -DE/DX = 0.0 ! ! D55 D(20,4,10,18) -145.1223 -DE/DX = 0.0 ! ! D56 D(4,5,6,1) 35.3171 -DE/DX = 0.0 ! ! D57 D(4,5,6,12) -154.6322 -DE/DX = 0.0 ! ! D58 D(11,5,6,1) -169.264 -DE/DX = 0.0 ! ! D59 D(11,5,6,12) 0.7867 -DE/DX = 0.0 ! ! D60 D(16,5,6,1) -66.4651 -DE/DX = 0.0 ! ! D61 D(16,5,6,12) 103.5856 -DE/DX = 0.0 ! ! D62 D(4,5,16,13) -63.1693 -DE/DX = 0.0 ! ! D63 D(4,5,16,19) 52.0276 -DE/DX = 0.0 ! ! D64 D(4,5,16,23) 163.2818 -DE/DX = 0.0 ! ! D65 D(6,5,16,13) 58.2829 -DE/DX = 0.0 ! ! D66 D(6,5,16,19) 173.4798 -DE/DX = 0.0 ! ! D67 D(6,5,16,23) -75.266 -DE/DX = 0.0 ! ! D68 D(11,5,16,13) -179.5909 -DE/DX = 0.0 ! ! D69 D(11,5,16,19) -64.3939 -DE/DX = 0.0 ! ! D70 D(11,5,16,23) 46.8602 -DE/DX = 0.0 ! ! D71 D(3,9,14,13) 2.4247 -DE/DX = 0.0 ! ! D72 D(3,9,14,15) -104.9654 -DE/DX = 0.0 ! ! D73 D(18,9,14,13) 120.8388 -DE/DX = 0.0 ! ! D74 D(18,9,14,15) 13.4487 -DE/DX = 0.0 ! ! D75 D(3,9,18,10) -29.1112 -DE/DX = 0.0 ! ! D76 D(3,9,18,15) 69.3405 -DE/DX = 0.0 ! ! D77 D(14,9,18,10) -116.9103 -DE/DX = 0.0 ! ! D78 D(14,9,18,15) -18.4586 -DE/DX = 0.0 ! ! D79 D(4,10,18,9) 29.1447 -DE/DX = 0.0 ! ! D80 D(4,10,18,15) -69.234 -DE/DX = 0.0 ! ! D81 D(2,13,14,9) 24.4847 -DE/DX = 0.0 ! ! D82 D(2,13,14,15) 112.0994 -DE/DX = 0.0 ! ! D83 D(16,13,14,9) -89.6632 -DE/DX = 0.0 ! ! D84 D(16,13,14,15) -2.0486 -DE/DX = 0.0 ! ! D85 D(22,13,14,9) 117.0812 -DE/DX = 0.0 ! ! D86 D(22,13,14,15) -155.3042 -DE/DX = 0.0 ! ! D87 D(2,13,16,5) -0.023 -DE/DX = 0.0 ! ! D88 D(2,13,16,19) -110.7923 -DE/DX = 0.0 ! ! D89 D(2,13,16,23) 103.5221 -DE/DX = 0.0 ! ! D90 D(14,13,16,5) 110.7445 -DE/DX = 0.0 ! ! D91 D(14,13,16,19) -0.0248 -DE/DX = 0.0 ! ! D92 D(14,13,16,23) -145.7104 -DE/DX = 0.0 ! ! D93 D(22,13,16,5) -103.533 -DE/DX = 0.0 ! ! D94 D(22,13,16,19) 145.6976 -DE/DX = 0.0 ! ! D95 D(22,13,16,23) 0.012 -DE/DX = 0.0 ! ! D96 D(9,14,15,17) -150.5851 -DE/DX = 0.0 ! ! D97 D(9,14,15,18) -23.9185 -DE/DX = 0.0 ! ! D98 D(9,14,15,19) 93.1919 -DE/DX = 0.0 ! ! D99 D(13,14,15,17) 119.4876 -DE/DX = 0.0 ! ! D100 D(13,14,15,18) -113.8457 -DE/DX = 0.0 ! ! D101 D(13,14,15,19) 3.2647 -DE/DX = 0.0 ! ! D102 D(14,15,18,9) 26.1152 -DE/DX = 0.0 ! ! D103 D(14,15,18,10) 89.6158 -DE/DX = 0.0 ! ! D104 D(17,15,18,9) 148.2227 -DE/DX = 0.0 ! ! D105 D(17,15,18,10) -148.2767 -DE/DX = 0.0 ! ! D106 D(19,15,18,9) -89.6704 -DE/DX = 0.0 ! ! D107 D(19,15,18,10) -26.1698 -DE/DX = 0.0 ! ! D108 D(14,15,19,16) -3.2795 -DE/DX = 0.0 ! ! D109 D(17,15,19,16) -119.5018 -DE/DX = 0.0 ! ! D110 D(18,15,19,16) 113.8324 -DE/DX = 0.0 ! ! D111 D(5,16,19,15) -112.0642 -DE/DX = 0.0 ! ! D112 D(13,16,19,15) 2.088 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 15:00:46 2018.