Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 752. 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 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\SDATS_exo_hessian_DFT.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt=(calcfc,ts) freq rb3lyp/6-31g(d) geom=connectivity -------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=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=4,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------------- SDATS - Exo - Hessian Optimisation - longer bonds - DFT ------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.2978 -0.6987 -0.65448 C -1.37258 -1.36276 0.10709 C -1.37246 1.36284 0.10718 C -2.29774 0.69889 -0.65442 H -2.85224 -1.22509 -1.40757 H -2.85215 1.22537 -1.40749 C 0.3859 -0.68654 -1.1424 H 0.07605 -1.32042 -1.93791 C 0.38594 0.68657 -1.14237 H 0.07615 1.32049 -1.93787 H -1.24269 2.42284 -0.00685 H -1.2429 -2.42276 -0.00699 C -0.94119 0.77939 1.4415 H 0.01086 1.17776 1.75627 H -1.66963 1.12403 2.16767 C -0.94129 -0.77943 1.44146 H 0.0107 -1.17795 1.75624 H -1.66981 -1.12402 2.16758 C 1.43778 -1.14454 -0.20514 C 1.43787 1.14447 -0.20512 O 1.96722 -0.00007 0.39262 O 1.81685 -2.23918 0.07226 O 1.81706 2.23907 0.07227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3976 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0732 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2607 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.074 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5188 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.37 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.2607 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.074 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5188 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0731 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0633 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3731 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4814 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0633 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4814 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.079 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0848 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5588 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.079 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0848 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.3955 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.1912 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.3955 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.1912 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.9902 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0821 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.3774 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 94.1912 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.0592 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.602 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.1982 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 98.6165 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.9827 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 94.1909 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.0595 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.6021 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.1973 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 98.6159 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.9831 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.9908 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.3764 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.0825 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 90.4883 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.4056 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 96.3242 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 126.5949 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 119.731 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.0064 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.4053 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 90.4903 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 96.3243 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 126.5945 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 108.0063 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 119.7305 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.4086 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 105.9848 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.5882 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.256 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6709 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 108.5226 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.5883 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 111.4077 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 105.9848 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.6713 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 108.5228 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.2562 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 106.6687 calculate D2E/DX2 analytically ! ! A44 A(7,19,22) 131.1018 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 122.2195 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 106.6686 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 131.1021 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 122.2194 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 110.196 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -67.4494 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.4316 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.9312 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 98.268 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -3.7141 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.3514 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0008 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.8195 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.8188 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.0214 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.8412 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 168.9834 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 50.1755 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.0381 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -69.8197 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 168.1778 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -62.9596 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 48.1826 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.8531 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -159.2023 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 85.6423 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 66.9988 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -59.3503 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -174.5058 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 170.5487 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 44.1995 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -70.9559 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 67.4491 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -98.2674 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.43 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 3.7136 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.9307 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.3528 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.8429 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.02 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -168.985 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.0399 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -50.177 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 69.818 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 62.9578 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -168.1793 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -48.1843 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 159.1979 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -85.6463 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.8488 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 59.3466 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 174.5023 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -67.0026 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -44.202 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 70.9538 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -170.5511 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0013 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -104.1176 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 102.9031 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 104.118 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0009 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -152.9801 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -102.9006 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 152.9805 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0013 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -106.6036 calculate D2E/DX2 analytically ! ! D63 D(2,7,19,22) 72.239 calculate D2E/DX2 analytically ! ! D64 D(8,7,19,21) 159.2003 calculate D2E/DX2 analytically ! ! D65 D(8,7,19,22) -21.957 calculate D2E/DX2 analytically ! ! D66 D(9,7,19,21) 4.036 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,22) -177.1214 calculate D2E/DX2 analytically ! ! D68 D(3,9,20,21) 106.6013 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,23) -72.2425 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,21) -4.038 calculate D2E/DX2 analytically ! ! D71 D(7,9,20,23) 177.1181 calculate D2E/DX2 analytically ! ! D72 D(10,9,20,21) -159.2004 calculate D2E/DX2 analytically ! ! D73 D(10,9,20,23) 21.9558 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) 0.0027 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 126.21 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -116.994 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -126.2054 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.0019 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 116.7979 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 116.9993 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -116.7934 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.0025 calculate D2E/DX2 analytically ! ! D83 D(7,19,21,20) -6.7194 calculate D2E/DX2 analytically ! ! D84 D(22,19,21,20) 174.3114 calculate D2E/DX2 analytically ! ! D85 D(9,20,21,19) 6.7202 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,19) -174.3096 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -2.297795 -0.698696 -0.654476 2 6 0 -1.372578 -1.362760 0.107087 3 6 0 -1.372463 1.362843 0.107176 4 6 0 -2.297742 0.698891 -0.654424 5 1 0 -2.852239 -1.225092 -1.407569 6 1 0 -2.852150 1.225367 -1.407486 7 6 0 0.385898 -0.686544 -1.142399 8 1 0 0.076054 -1.320415 -1.937906 9 6 0 0.385941 0.686574 -1.142373 10 1 0 0.076147 1.320490 -1.937867 11 1 0 -1.242693 2.422838 -0.006846 12 1 0 -1.242901 -2.422761 -0.006991 13 6 0 -0.941191 0.779393 1.441498 14 1 0 0.010865 1.177760 1.756275 15 1 0 -1.669633 1.124032 2.167673 16 6 0 -0.941294 -0.779434 1.441458 17 1 0 0.010697 -1.177952 1.756245 18 1 0 -1.669813 -1.124018 2.167581 19 6 0 1.437782 -1.144544 -0.205140 20 6 0 1.437871 1.144469 -0.205124 21 8 0 1.967224 -0.000070 0.392619 22 8 0 1.816853 -2.239175 0.072256 23 8 0 1.817059 2.239069 0.072273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370031 0.000000 3 C 2.384596 2.725603 0.000000 4 C 1.397587 2.384583 1.370040 0.000000 5 H 1.073150 2.121918 3.343890 2.139254 0.000000 6 H 2.139241 3.343869 2.121927 1.073148 2.450459 7 C 2.727715 2.260691 2.975442 3.059326 3.293309 8 H 2.769276 2.506457 3.671572 3.370435 2.977456 9 C 3.059323 2.975452 2.260685 2.727710 3.769696 10 H 3.370431 3.671576 2.506485 2.769289 3.916203 11 H 3.358071 3.789538 1.073978 2.122375 4.226116 12 H 2.122367 1.073980 3.789541 3.358061 2.446630 13 C 2.901418 2.560384 1.518824 2.497919 3.973317 14 H 3.829193 3.329861 2.160411 3.372010 4.897037 15 H 3.417813 3.243206 2.095468 2.922241 4.438389 16 C 2.497909 1.518822 2.560384 2.901399 3.459376 17 H 3.372002 2.160399 3.329894 3.829197 4.267124 18 H 2.922202 2.095466 3.243172 3.417749 3.766968 19 C 3.788829 2.836059 3.779154 4.189779 4.456076 20 C 4.189795 3.779193 2.836053 3.788828 5.046360 21 O 4.446895 3.618388 3.618358 4.446884 5.288533 22 O 4.453263 3.307838 4.811184 5.107856 5.001867 23 O 5.107901 4.811254 3.307875 4.453294 5.999391 6 7 8 9 10 6 H 0.000000 7 C 3.769698 0.000000 8 H 3.916213 1.063310 0.000000 9 C 3.293298 1.373118 2.181034 0.000000 10 H 2.977461 2.181032 2.640905 1.063312 0.000000 11 H 2.446647 3.689179 4.413619 2.637515 2.585218 12 H 4.226098 2.637535 2.585197 3.689199 4.413627 13 C 3.459388 3.253715 4.106624 2.906250 3.570417 14 H 4.267141 3.466784 4.460057 2.963799 3.697475 15 H 3.767011 4.296507 5.087094 3.920862 4.465625 16 C 3.973295 2.906266 3.570400 3.253754 4.106665 17 H 4.897042 2.963848 3.697475 3.466879 4.460152 18 H 4.438314 3.920880 4.465607 4.296529 5.087111 19 C 5.046348 1.481445 2.210818 2.310361 3.306476 20 C 4.456063 2.310355 3.306469 1.481439 2.210809 21 O 5.288519 2.308272 3.278900 2.308276 3.278905 22 O 5.999356 2.435916 2.813407 3.476039 4.443183 23 O 5.001878 3.476041 4.443180 2.435920 2.813402 11 12 13 14 15 11 H 0.000000 12 H 4.845599 0.000000 13 C 2.211225 3.527455 0.000000 14 H 2.496040 4.200570 1.078977 0.000000 15 H 2.568600 4.182225 1.084774 1.730956 0.000000 16 C 3.527459 2.211221 1.558826 2.199164 2.163573 17 H 4.200614 2.496008 2.199171 2.355712 2.879568 18 H 4.182194 2.568609 2.163575 2.879589 2.248050 19 C 4.466596 2.976436 3.474545 3.358026 4.520255 20 C 2.976401 4.466647 2.916262 2.425807 3.909881 21 O 4.041487 4.041538 3.188508 2.659733 4.200137 22 O 5.576867 3.066281 4.312005 4.215799 5.278023 23 O 3.066286 5.576944 3.407840 2.687857 4.217942 16 17 18 19 20 16 C 0.000000 17 H 1.078978 0.000000 18 H 1.084773 1.730959 0.000000 19 C 2.916263 2.425844 3.909907 0.000000 20 C 3.474631 3.358189 4.520339 2.289013 0.000000 21 O 3.188564 2.659864 4.200212 1.395509 1.395522 22 O 3.407775 2.687790 4.217914 1.191160 3.416082 23 O 4.312138 4.216009 5.278157 3.416086 1.191168 21 22 23 21 O 0.000000 22 O 2.266901 0.000000 23 O 2.266917 4.478244 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.297795 0.698696 -0.654476 2 6 0 1.372578 1.362760 0.107087 3 6 0 1.372463 -1.362843 0.107176 4 6 0 2.297742 -0.698891 -0.654424 5 1 0 2.852239 1.225092 -1.407569 6 1 0 2.852150 -1.225367 -1.407486 7 6 0 -0.385898 0.686544 -1.142399 8 1 0 -0.076054 1.320415 -1.937906 9 6 0 -0.385941 -0.686574 -1.142373 10 1 0 -0.076147 -1.320490 -1.937867 11 1 0 1.242693 -2.422838 -0.006846 12 1 0 1.242901 2.422761 -0.006991 13 6 0 0.941191 -0.779393 1.441498 14 1 0 -0.010865 -1.177760 1.756275 15 1 0 1.669633 -1.124032 2.167673 16 6 0 0.941294 0.779434 1.441458 17 1 0 -0.010697 1.177952 1.756245 18 1 0 1.669813 1.124018 2.167581 19 6 0 -1.437782 1.144544 -0.205140 20 6 0 -1.437871 -1.144469 -0.205124 21 8 0 -1.967224 0.000070 0.392619 22 8 0 -1.816853 2.239175 0.072256 23 8 0 -1.817059 -2.239069 0.072273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022691 0.9009329 0.6866141 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2964337956 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.84D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.674827762 A.U. after 15 cycles NFock= 15 Conv=0.93D-08 -V/T= 2.0083 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 1.53D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.66D-02 5.20D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.20D-04 1.66D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.79D-07 1.44D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.43D-09 7.02D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.61D-12 1.58D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.75D-15 6.12D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 395 with 72 vectors. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20110 -19.15311 -19.15311 -10.32732 -10.32730 Alpha occ. eigenvalues -- -10.22487 -10.22485 -10.21911 -10.21845 -10.20439 Alpha occ. eigenvalues -- -10.20427 -10.20422 -10.20373 -1.12886 -1.06978 Alpha occ. eigenvalues -- -1.02928 -0.87407 -0.81837 -0.77123 -0.76940 Alpha occ. eigenvalues -- -0.68756 -0.64132 -0.62268 -0.61876 -0.57484 Alpha occ. eigenvalues -- -0.53760 -0.51235 -0.50392 -0.49304 -0.46330 Alpha occ. eigenvalues -- -0.45314 -0.44429 -0.44337 -0.43963 -0.43094 Alpha occ. eigenvalues -- -0.41619 -0.41387 -0.39105 -0.37244 -0.37102 Alpha occ. eigenvalues -- -0.35393 -0.34407 -0.32181 -0.30303 -0.27635 Alpha occ. eigenvalues -- -0.26188 -0.24382 Alpha virt. eigenvalues -- -0.07371 -0.04585 0.04157 0.04759 0.07493 Alpha virt. eigenvalues -- 0.10081 0.10314 0.12008 0.12544 0.12947 Alpha virt. eigenvalues -- 0.15314 0.15528 0.17724 0.18128 0.18860 Alpha virt. eigenvalues -- 0.20306 0.21613 0.22272 0.22832 0.24399 Alpha virt. eigenvalues -- 0.27340 0.29106 0.32748 0.33165 0.39992 Alpha virt. eigenvalues -- 0.40862 0.42590 0.46385 0.46427 0.46582 Alpha virt. eigenvalues -- 0.49180 0.51278 0.52845 0.53549 0.54150 Alpha virt. eigenvalues -- 0.56488 0.58095 0.59878 0.60442 0.61501 Alpha virt. eigenvalues -- 0.62314 0.64517 0.64682 0.65593 0.68525 Alpha virt. eigenvalues -- 0.70366 0.70776 0.73771 0.76351 0.77502 Alpha virt. eigenvalues -- 0.77661 0.80068 0.80767 0.81469 0.83155 Alpha virt. eigenvalues -- 0.83357 0.84613 0.84915 0.86486 0.87141 Alpha virt. eigenvalues -- 0.87205 0.89590 0.90764 0.91937 0.93748 Alpha virt. eigenvalues -- 0.95042 0.97965 0.99291 1.00949 1.01729 Alpha virt. eigenvalues -- 1.04865 1.07751 1.08554 1.10671 1.11842 Alpha virt. eigenvalues -- 1.14511 1.17586 1.19375 1.22334 1.24504 Alpha virt. eigenvalues -- 1.26276 1.30427 1.32674 1.35090 1.39101 Alpha virt. eigenvalues -- 1.39707 1.41289 1.44428 1.48311 1.48772 Alpha virt. eigenvalues -- 1.50032 1.51363 1.51504 1.61244 1.62883 Alpha virt. eigenvalues -- 1.70864 1.71217 1.71407 1.74004 1.76801 Alpha virt. eigenvalues -- 1.77572 1.78610 1.80451 1.81935 1.84009 Alpha virt. eigenvalues -- 1.85624 1.86275 1.86909 1.88684 1.91380 Alpha virt. eigenvalues -- 1.96179 1.96884 1.98159 1.99895 2.00453 Alpha virt. eigenvalues -- 2.05959 2.06271 2.08191 2.11050 2.12594 Alpha virt. eigenvalues -- 2.17224 2.19147 2.23681 2.23899 2.26028 Alpha virt. eigenvalues -- 2.26726 2.29761 2.30823 2.31776 2.37021 Alpha virt. eigenvalues -- 2.38180 2.42228 2.44605 2.47739 2.52307 Alpha virt. eigenvalues -- 2.55233 2.57799 2.60617 2.64012 2.65515 Alpha virt. eigenvalues -- 2.66989 2.67265 2.68886 2.71058 2.71837 Alpha virt. eigenvalues -- 2.74109 2.83578 2.85138 2.92219 2.94540 Alpha virt. eigenvalues -- 3.00848 3.04994 3.13396 3.15703 3.24608 Alpha virt. eigenvalues -- 4.07527 4.13333 4.14532 4.21030 4.30455 Alpha virt. eigenvalues -- 4.33808 4.40082 4.41480 4.52145 4.57169 Alpha virt. eigenvalues -- 4.59789 4.76542 4.99346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892050 0.548169 -0.037610 0.515496 0.373024 -0.049863 2 C 0.548169 4.980474 -0.023661 -0.037612 -0.051734 0.006154 3 C -0.037610 -0.023661 4.980474 0.548170 0.006154 -0.051733 4 C 0.515496 -0.037612 0.548170 4.892049 -0.049862 0.373024 5 H 0.373024 -0.051734 0.006154 -0.049862 0.591101 -0.007566 6 H -0.049863 0.006154 -0.051733 0.373024 -0.007566 0.591101 7 C -0.012789 0.098490 -0.018602 -0.032422 0.000736 -0.000190 8 H -0.004698 -0.010687 0.001000 -0.000327 0.001011 -0.000016 9 C -0.032421 -0.018601 0.098489 -0.012789 -0.000190 0.000735 10 H -0.000327 0.001000 -0.010688 -0.004698 -0.000016 0.001011 11 H 0.007072 0.000209 0.366342 -0.040262 -0.000141 -0.007563 12 H -0.040263 0.366342 0.000209 0.007072 -0.007563 -0.000141 13 C -0.031039 -0.033412 0.382804 -0.030791 -0.000142 0.005514 14 H 0.000954 0.001481 -0.030935 0.003436 0.000015 -0.000187 15 H 0.001849 0.001922 -0.038293 -0.006188 -0.000003 -0.000061 16 C -0.030792 0.382807 -0.033413 -0.031038 0.005514 -0.000142 17 H 0.003437 -0.030936 0.001481 0.000954 -0.000187 0.000015 18 H -0.006189 -0.038294 0.001922 0.001849 -0.000061 -0.000003 19 C 0.000324 -0.003268 -0.000089 0.000512 -0.000017 0.000009 20 C 0.000512 -0.000089 -0.003267 0.000324 0.000009 -0.000017 21 O 0.000012 -0.001948 -0.001948 0.000012 0.000000 0.000000 22 O 0.000238 -0.000913 0.000023 0.000003 -0.000001 0.000000 23 O 0.000003 0.000023 -0.000914 0.000238 0.000000 -0.000001 7 8 9 10 11 12 1 C -0.012789 -0.004698 -0.032421 -0.000327 0.007072 -0.040263 2 C 0.098490 -0.010687 -0.018601 0.001000 0.000209 0.366342 3 C -0.018602 0.001000 0.098489 -0.010688 0.366342 0.000209 4 C -0.032422 -0.000327 -0.012789 -0.004698 -0.040262 0.007072 5 H 0.000736 0.001011 -0.000190 -0.000016 -0.000141 -0.007563 6 H -0.000190 -0.000016 0.000735 0.001011 -0.007563 -0.000141 7 C 5.390313 0.368156 0.364215 -0.033408 0.001616 -0.012680 8 H 0.368156 0.531524 -0.033408 -0.003128 -0.000038 -0.000982 9 C 0.364215 -0.033408 5.390314 0.368156 -0.012681 0.001615 10 H -0.033408 -0.003128 0.368156 0.531525 -0.000982 -0.000038 11 H 0.001616 -0.000038 -0.012681 -0.000982 0.563187 -0.000003 12 H -0.012680 -0.000982 0.001615 -0.000038 -0.000003 0.563190 13 C -0.010410 0.000095 -0.006816 0.001149 -0.046346 0.004913 14 H 0.001065 -0.000024 -0.008962 0.000130 -0.000789 -0.000133 15 H 0.000143 0.000006 0.002036 -0.000041 -0.000719 -0.000115 16 C -0.006816 0.001149 -0.010411 0.000095 0.004913 -0.046346 17 H -0.008960 0.000130 0.001064 -0.000024 -0.000133 -0.000790 18 H 0.002036 -0.000041 0.000143 0.000006 -0.000115 -0.000718 19 C 0.327908 -0.030016 -0.027580 0.004428 -0.000007 -0.000445 20 C -0.027579 0.004428 0.327902 -0.030017 -0.000445 -0.000007 21 O -0.102817 0.002912 -0.102815 0.002912 0.000069 0.000069 22 O -0.074375 0.000176 0.003828 -0.000037 0.000000 0.002811 23 O 0.003828 -0.000037 -0.074374 0.000175 0.002812 0.000000 13 14 15 16 17 18 1 C -0.031039 0.000954 0.001849 -0.030792 0.003437 -0.006189 2 C -0.033412 0.001481 0.001922 0.382807 -0.030936 -0.038294 3 C 0.382804 -0.030935 -0.038293 -0.033413 0.001481 0.001922 4 C -0.030791 0.003436 -0.006188 -0.031038 0.000954 0.001849 5 H -0.000142 0.000015 -0.000003 0.005514 -0.000187 -0.000061 6 H 0.005514 -0.000187 -0.000061 -0.000142 0.000015 -0.000003 7 C -0.010410 0.001065 0.000143 -0.006816 -0.008960 0.002036 8 H 0.000095 -0.000024 0.000006 0.001149 0.000130 -0.000041 9 C -0.006816 -0.008962 0.002036 -0.010411 0.001064 0.000143 10 H 0.001149 0.000130 -0.000041 0.000095 -0.000024 0.000006 11 H -0.046346 -0.000789 -0.000719 0.004913 -0.000133 -0.000115 12 H 0.004913 -0.000133 -0.000115 -0.046346 -0.000790 -0.000718 13 C 5.085876 0.359701 0.377458 0.324428 -0.026026 -0.033003 14 H 0.359701 0.536107 -0.034877 -0.026026 -0.008175 0.003845 15 H 0.377458 -0.034877 0.570230 -0.033002 0.003845 -0.012658 16 C 0.324428 -0.026026 -0.033002 5.085869 0.359701 0.377459 17 H -0.026026 -0.008175 0.003845 0.359701 0.536109 -0.034877 18 H -0.033003 0.003845 -0.012658 0.377459 -0.034877 0.570230 19 C 0.000357 -0.000378 -0.000073 -0.003251 0.009921 0.000184 20 C -0.003252 0.009922 0.000184 0.000357 -0.000378 -0.000073 21 O 0.001587 -0.000759 0.000087 0.001587 -0.000760 0.000087 22 O 0.000036 -0.000014 -0.000002 -0.005523 0.005408 -0.000015 23 O -0.005522 0.005406 -0.000015 0.000036 -0.000014 -0.000002 19 20 21 22 23 1 C 0.000324 0.000512 0.000012 0.000238 0.000003 2 C -0.003268 -0.000089 -0.001948 -0.000913 0.000023 3 C -0.000089 -0.003267 -0.001948 0.000023 -0.000914 4 C 0.000512 0.000324 0.000012 0.000003 0.000238 5 H -0.000017 0.000009 0.000000 -0.000001 0.000000 6 H 0.000009 -0.000017 0.000000 0.000000 -0.000001 7 C 0.327908 -0.027579 -0.102817 -0.074375 0.003828 8 H -0.030016 0.004428 0.002912 0.000176 -0.000037 9 C -0.027580 0.327902 -0.102815 0.003828 -0.074374 10 H 0.004428 -0.030017 0.002912 -0.000037 0.000175 11 H -0.000007 -0.000445 0.000069 0.000000 0.002812 12 H -0.000445 -0.000007 0.000069 0.002811 0.000000 13 C 0.000357 -0.003252 0.001587 0.000036 -0.005522 14 H -0.000378 0.009922 -0.000759 -0.000014 0.005406 15 H -0.000073 0.000184 0.000087 -0.000002 -0.000015 16 C -0.003251 0.000357 0.001587 -0.005523 0.000036 17 H 0.009921 -0.000378 -0.000760 0.005408 -0.000014 18 H 0.000184 -0.000073 0.000087 -0.000015 -0.000002 19 C 4.316412 -0.024825 0.207978 0.595910 0.000189 20 C -0.024825 4.316432 0.207969 0.000189 0.595909 21 O 0.207978 0.207969 8.392640 -0.063597 -0.063595 22 O 0.595910 0.000189 -0.063597 7.988410 -0.000030 23 O 0.000189 0.595909 -0.063595 -0.000030 7.988411 Mulliken charges: 1 1 C -0.097147 2 C -0.135918 3 C -0.135916 4 C -0.097150 5 H 0.139919 6 H 0.139918 7 C -0.217455 8 H 0.172818 9 C -0.217450 10 H 0.172817 11 H 0.164007 12 H 0.164005 13 C -0.317159 14 H 0.189199 15 H 0.168287 16 C -0.317156 17 H 0.189197 18 H 0.168287 19 C 0.625818 20 C 0.625813 21 O -0.479682 22 O -0.452526 23 O -0.452527 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042772 2 C 0.028087 3 C 0.028092 4 C 0.042769 7 C -0.044638 9 C -0.044633 13 C 0.040327 16 C 0.040328 19 C 0.625818 20 C 0.625813 21 O -0.479682 22 O -0.452526 23 O -0.452527 APT charges: 1 1 C -0.408046 2 C -0.669958 3 C -0.669952 4 C -0.408065 5 H 0.617398 6 H 0.617395 7 C -0.566019 8 H 0.542471 9 C -0.566013 10 H 0.542474 11 H 0.502545 12 H 0.502551 13 C -0.890103 14 H 0.340702 15 H 0.592563 16 C -0.890112 17 H 0.340712 18 H 0.592564 19 C -0.347733 20 C -0.347755 21 O -0.205441 22 O 0.388899 23 O 0.388923 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.209351 2 C -0.167407 3 C -0.167406 4 C 0.209330 7 C -0.023548 9 C -0.023539 13 C 0.043162 16 C 0.043164 19 C -0.347733 20 C -0.347755 21 O -0.205441 22 O 0.388899 23 O 0.388923 Electronic spatial extent (au): = 1840.0626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0109 Y= -0.0002 Z= -1.5973 Tot= 5.2593 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.8049 YY= -81.5083 ZZ= -68.5216 XY= -0.0001 XZ= 1.5783 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8599 YY= -4.5633 ZZ= 8.4233 XY= -0.0001 XZ= 1.5783 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1592 YYY= -0.0025 ZZZ= 1.2459 XYY= 25.4137 XXY= 0.0026 XXZ= -10.3871 XZZ= -0.4205 YZZ= 0.0002 YYZ= -4.0388 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1174.1353 YYYY= -838.3627 ZZZZ= -407.5056 XXXY= -0.0040 XXXZ= -8.8260 YYYX= 0.0012 YYYZ= 0.0003 ZZZX= -3.9177 ZZZY= -0.0004 XXYY= -358.9132 XXZZ= -243.6868 YYZZ= -188.3579 XXYZ= 0.0006 YYXZ= -1.1794 ZZXY= 0.0004 N-N= 8.242964337956D+02 E-N=-3.076305485184D+03 KE= 6.076175618248D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 212.155 0.002 235.390 -6.984 -0.001 131.787 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 -0.009084831 0.005460233 -0.001838782 2 6 0.010493333 0.001176968 0.012649619 3 6 0.010490463 -0.001185407 0.012644746 4 6 -0.009082181 -0.005456353 -0.001837106 5 1 -0.005427328 -0.005044592 -0.007635320 6 1 -0.005427337 0.005048260 -0.007635438 7 6 0.004777506 -0.014363392 0.007616936 8 1 -0.002572537 -0.007367240 -0.009871187 9 6 0.004778558 0.014362010 0.007614182 10 1 -0.002572685 0.007367402 -0.009869481 11 1 0.000808296 0.009619888 -0.000701283 12 1 0.000808441 -0.009618783 -0.000702198 13 6 -0.005993486 -0.006527884 -0.008155451 14 1 0.007162682 0.004141465 0.003011657 15 1 -0.004708591 0.003573995 0.006125203 16 6 -0.005989662 0.006528332 -0.008156362 17 1 0.007161922 -0.004140973 0.003012134 18 1 -0.004709526 -0.003573797 0.006124907 19 6 -0.006815030 0.019446693 -0.010630747 20 6 -0.006807298 -0.019435381 -0.010625133 21 8 0.010220006 0.000004864 0.009412028 22 8 0.006246930 -0.016152506 0.004724869 23 8 0.006242354 0.016136199 0.004722206 ------------------------------------------------------------------- Cartesian Forces: Max 0.019446693 RMS 0.008147590 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018214465 RMS 0.004445531 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 --- -0.02160 0.00203 0.00420 0.00581 0.01154 Eigenvalues --- 0.01388 0.01475 0.01501 0.01696 0.01786 Eigenvalues --- 0.02023 0.02398 0.02738 0.03081 0.03301 Eigenvalues --- 0.03492 0.04137 0.04153 0.04259 0.04408 Eigenvalues --- 0.04547 0.04775 0.05170 0.05305 0.06338 Eigenvalues --- 0.06881 0.07306 0.07310 0.08266 0.09075 Eigenvalues --- 0.10058 0.11312 0.12113 0.12189 0.12704 Eigenvalues --- 0.13729 0.14507 0.17701 0.19866 0.23718 Eigenvalues --- 0.24229 0.24988 0.25723 0.27461 0.27812 Eigenvalues --- 0.29290 0.34120 0.35312 0.35693 0.36234 Eigenvalues --- 0.37302 0.37563 0.38759 0.38810 0.38835 Eigenvalues --- 0.38944 0.41407 0.41458 0.45526 0.46364 Eigenvalues --- 0.48227 0.97428 0.98484 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D33 1 0.54463 0.54462 -0.15863 0.15863 0.14604 D3 D46 D20 D34 D6 1 -0.14603 -0.13767 0.13767 0.13072 -0.13072 RFO step: Lambda0=6.262669423D-06 Lambda=-8.23710816D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03039383 RMS(Int)= 0.00024453 Iteration 2 RMS(Cart)= 0.00023065 RMS(Int)= 0.00008394 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58898 0.01782 0.00000 0.03757 0.03758 2.62657 R2 2.64106 0.00526 0.00000 0.01065 0.01067 2.65173 R3 2.02796 0.01064 0.00000 0.02590 0.02590 2.05386 R4 4.27209 0.00736 0.00000 0.04678 0.04677 4.31886 R5 2.02953 0.00967 0.00000 0.02401 0.02401 2.05354 R6 2.87016 0.00066 0.00000 -0.00735 -0.00735 2.86281 R7 2.58900 0.01781 0.00000 0.03756 0.03757 2.62657 R8 4.27208 0.00736 0.00000 0.04679 0.04678 4.31886 R9 2.02953 0.00967 0.00000 0.02401 0.02401 2.05354 R10 2.87016 0.00066 0.00000 -0.00735 -0.00735 2.86281 R11 2.02796 0.01064 0.00000 0.02591 0.02591 2.05386 R12 2.00936 0.01252 0.00000 0.02952 0.02952 2.03888 R13 2.59482 0.01821 0.00000 0.04245 0.04246 2.63727 R14 2.79953 0.00118 0.00000 -0.00384 -0.00383 2.79570 R15 2.00937 0.01252 0.00000 0.02952 0.02952 2.03889 R16 2.79951 0.00118 0.00000 -0.00383 -0.00382 2.79570 R17 2.03897 0.00873 0.00000 0.02549 0.02549 2.06446 R18 2.04993 0.00840 0.00000 0.02329 0.02329 2.07321 R19 2.94575 0.00329 0.00000 0.00043 0.00042 2.94618 R20 2.03897 0.00872 0.00000 0.02549 0.02549 2.06446 R21 2.04992 0.00840 0.00000 0.02329 0.02329 2.07321 R22 2.63713 0.00469 0.00000 0.00854 0.00852 2.64565 R23 2.25097 0.01793 0.00000 0.01978 0.01978 2.27074 R24 2.63715 0.00468 0.00000 0.00852 0.00850 2.64565 R25 2.25098 0.01792 0.00000 0.01976 0.01976 2.27075 A1 2.07677 -0.00184 0.00000 -0.00700 -0.00697 2.06980 A2 2.09583 0.00104 0.00000 0.00193 0.00191 2.09774 A3 2.08353 0.00081 0.00000 0.00425 0.00423 2.08775 A4 1.64395 0.00055 0.00000 0.01051 0.01053 1.65448 A5 2.09543 -0.00038 0.00000 -0.00561 -0.00566 2.08977 A6 2.08745 -0.00097 0.00000 -0.00468 -0.00478 2.08266 A7 1.71388 -0.00089 0.00000 -0.00098 -0.00095 1.71293 A8 1.72118 0.00185 0.00000 0.00927 0.00927 1.73045 A9 2.02428 0.00072 0.00000 0.00243 0.00237 2.02665 A10 1.64394 0.00055 0.00000 0.01051 0.01053 1.65447 A11 2.09543 -0.00038 0.00000 -0.00562 -0.00566 2.08977 A12 2.08745 -0.00097 0.00000 -0.00467 -0.00478 2.08267 A13 1.71387 -0.00089 0.00000 -0.00097 -0.00094 1.71293 A14 1.72117 0.00185 0.00000 0.00928 0.00927 1.73044 A15 2.02429 0.00071 0.00000 0.00243 0.00237 2.02665 A16 2.07678 -0.00184 0.00000 -0.00701 -0.00698 2.06980 A17 2.08351 0.00082 0.00000 0.00427 0.00424 2.08775 A18 2.09583 0.00104 0.00000 0.00192 0.00190 2.09774 A19 1.57932 -0.00098 0.00000 0.00632 0.00640 1.58572 A20 1.87458 -0.00103 0.00000 -0.00676 -0.00672 1.86786 A21 1.68117 0.00461 0.00000 0.03880 0.03890 1.72007 A22 2.20950 0.00217 0.00000 0.00030 0.00011 2.20960 A23 2.08970 0.00025 0.00000 -0.00552 -0.00601 2.08369 A24 1.88507 -0.00338 0.00000 -0.01148 -0.01155 1.87352 A25 1.87458 -0.00103 0.00000 -0.00676 -0.00672 1.86786 A26 1.57935 -0.00098 0.00000 0.00630 0.00638 1.58573 A27 1.68118 0.00461 0.00000 0.03879 0.03890 1.72007 A28 2.20949 0.00217 0.00000 0.00030 0.00011 2.20960 A29 1.88507 -0.00338 0.00000 -0.01148 -0.01155 1.87352 A30 2.08969 0.00025 0.00000 -0.00551 -0.00600 2.08369 A31 1.94445 -0.00098 0.00000 -0.00889 -0.00888 1.93556 A32 1.84978 -0.00046 0.00000 0.00607 0.00600 1.85578 A33 1.96503 0.00196 0.00000 0.00388 0.00383 1.96886 A34 1.85452 -0.00035 0.00000 -0.01201 -0.01200 1.84252 A35 1.94902 -0.00068 0.00000 0.00181 0.00181 1.95083 A36 1.89408 0.00043 0.00000 0.00900 0.00897 1.90304 A37 1.96504 0.00196 0.00000 0.00387 0.00383 1.96886 A38 1.94443 -0.00098 0.00000 -0.00888 -0.00887 1.93556 A39 1.84978 -0.00046 0.00000 0.00607 0.00600 1.85578 A40 1.94903 -0.00068 0.00000 0.00180 0.00180 1.95084 A41 1.89408 0.00043 0.00000 0.00900 0.00896 1.90304 A42 1.85452 -0.00035 0.00000 -0.01201 -0.01200 1.84252 A43 1.86172 0.00560 0.00000 0.02263 0.02267 1.88439 A44 2.28816 -0.00186 0.00000 -0.01043 -0.01045 2.27771 A45 2.13313 -0.00374 0.00000 -0.01224 -0.01226 2.12088 A46 1.86172 0.00560 0.00000 0.02264 0.02267 1.88439 A47 2.28816 -0.00186 0.00000 -0.01044 -0.01045 2.27771 A48 2.13313 -0.00374 0.00000 -0.01224 -0.01226 2.12087 A49 1.92328 -0.00445 0.00000 -0.02324 -0.02319 1.90010 D1 -1.17721 -0.00145 0.00000 -0.00355 -0.00352 -1.18074 D2 -2.95714 -0.00066 0.00000 -0.00767 -0.00763 -2.96477 D3 0.60966 0.00084 0.00000 0.01262 0.01259 0.62225 D4 1.71510 -0.00127 0.00000 -0.00668 -0.00666 1.70845 D5 -0.06482 -0.00049 0.00000 -0.01080 -0.01076 -0.07559 D6 -2.78121 0.00102 0.00000 0.00949 0.00945 -2.77175 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D8 2.89410 0.00021 0.00000 -0.00343 -0.00344 2.89066 D9 -2.89408 -0.00021 0.00000 0.00342 0.00343 -2.89065 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.23956 0.00039 0.00000 0.00402 0.00418 -1.23537 D12 1.00952 0.00206 0.00000 0.00515 0.00513 1.01465 D13 2.94932 -0.00007 0.00000 0.00588 0.00581 2.95513 D14 0.87573 -0.00003 0.00000 0.00033 0.00048 0.87620 D15 3.12481 0.00163 0.00000 0.00146 0.00142 3.12622 D16 -1.21858 -0.00050 0.00000 0.00219 0.00210 -1.21648 D17 2.93526 0.00094 0.00000 0.00488 0.00499 2.94025 D18 -1.09885 0.00261 0.00000 0.00601 0.00593 -1.09292 D19 0.84095 0.00048 0.00000 0.00674 0.00662 0.84756 D20 -0.57340 -0.00196 0.00000 -0.01521 -0.01523 -0.58863 D21 -2.77860 -0.00182 0.00000 -0.01354 -0.01354 -2.79214 D22 1.49474 -0.00065 0.00000 0.00169 0.00170 1.49644 D23 1.16935 -0.00045 0.00000 0.00158 0.00151 1.17086 D24 -1.03586 -0.00030 0.00000 0.00324 0.00320 -1.03266 D25 -3.04570 0.00086 0.00000 0.01847 0.01844 -3.02726 D26 2.97664 -0.00028 0.00000 0.00611 0.00610 2.98273 D27 0.77143 -0.00013 0.00000 0.00777 0.00779 0.77922 D28 -1.23841 0.00104 0.00000 0.02300 0.02303 -1.21539 D29 1.17721 0.00145 0.00000 0.00355 0.00352 1.18073 D30 -1.71509 0.00127 0.00000 0.00667 0.00665 -1.70844 D31 2.95711 0.00066 0.00000 0.00769 0.00765 2.96476 D32 0.06481 0.00049 0.00000 0.01081 0.01077 0.07558 D33 -0.60966 -0.00084 0.00000 -0.01263 -0.01259 -0.62225 D34 2.78123 -0.00102 0.00000 -0.00951 -0.00947 2.77177 D35 -1.00955 -0.00206 0.00000 -0.00515 -0.00513 -1.01468 D36 1.23953 -0.00039 0.00000 -0.00402 -0.00419 1.23534 D37 -2.94934 0.00007 0.00000 -0.00588 -0.00581 -2.95516 D38 -3.12484 -0.00164 0.00000 -0.00146 -0.00142 -3.12625 D39 -0.87575 0.00003 0.00000 -0.00033 -0.00048 -0.87623 D40 1.21855 0.00050 0.00000 -0.00219 -0.00210 1.21645 D41 1.09882 -0.00261 0.00000 -0.00601 -0.00593 1.09289 D42 -2.93528 -0.00094 0.00000 -0.00488 -0.00499 -2.94027 D43 -0.84097 -0.00048 0.00000 -0.00674 -0.00661 -0.84759 D44 2.77853 0.00182 0.00000 0.01357 0.01356 2.79209 D45 -1.49481 0.00065 0.00000 -0.00167 -0.00168 -1.49649 D46 0.57332 0.00197 0.00000 0.01523 0.01526 0.58857 D47 1.03579 0.00031 0.00000 -0.00322 -0.00318 1.03261 D48 3.04564 -0.00086 0.00000 -0.01846 -0.01842 3.02722 D49 -1.16942 0.00045 0.00000 -0.00155 -0.00149 -1.17090 D50 -0.77147 0.00013 0.00000 -0.00777 -0.00779 -0.77926 D51 1.23838 -0.00104 0.00000 -0.02300 -0.02303 1.21535 D52 -2.97668 0.00028 0.00000 -0.00610 -0.00609 -2.98277 D53 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D54 -1.81720 0.00109 0.00000 -0.00293 -0.00297 -1.82016 D55 1.79600 0.00342 0.00000 0.03630 0.03634 1.83234 D56 1.81720 -0.00109 0.00000 0.00295 0.00298 1.82018 D57 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D58 -2.67001 0.00233 0.00000 0.03925 0.03932 -2.63069 D59 -1.79595 -0.00342 0.00000 -0.03631 -0.03635 -1.83230 D60 2.67001 -0.00233 0.00000 -0.03924 -0.03931 2.63070 D61 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D62 -1.86058 0.00026 0.00000 -0.00019 -0.00008 -1.86067 D63 1.26081 0.00051 0.00000 -0.00236 -0.00230 1.25851 D64 2.77857 -0.00131 0.00000 -0.02922 -0.02904 2.74953 D65 -0.38322 -0.00106 0.00000 -0.03139 -0.03125 -0.41448 D66 0.07044 0.00013 0.00000 0.00485 0.00483 0.07527 D67 -3.09135 0.00038 0.00000 0.00268 0.00261 -3.08874 D68 1.86054 -0.00026 0.00000 0.00020 0.00009 1.86064 D69 -1.26087 -0.00051 0.00000 0.00239 0.00232 -1.25855 D70 -0.07048 -0.00013 0.00000 -0.00483 -0.00482 -0.07529 D71 3.09129 -0.00038 0.00000 -0.00265 -0.00258 3.08871 D72 -2.77857 0.00131 0.00000 0.02921 0.02903 -2.74954 D73 0.38320 0.00106 0.00000 0.03139 0.03126 0.41446 D74 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00003 D75 2.20278 -0.00030 0.00000 -0.00742 -0.00744 2.19534 D76 -2.04193 -0.00086 0.00000 -0.01551 -0.01555 -2.05748 D77 -2.20270 0.00030 0.00000 0.00740 0.00742 -2.19528 D78 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D79 2.03851 -0.00055 0.00000 -0.00809 -0.00811 2.03040 D80 2.04202 0.00086 0.00000 0.01549 0.01553 2.05755 D81 -2.03843 0.00056 0.00000 0.00808 0.00810 -2.03033 D82 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00004 D83 -0.11728 0.00003 0.00000 -0.00656 -0.00646 -0.12374 D84 3.04231 -0.00021 0.00000 -0.00461 -0.00446 3.03785 D85 0.11729 -0.00003 0.00000 0.00656 0.00646 0.12375 D86 -3.04228 0.00021 0.00000 0.00459 0.00444 -3.03783 Item Value Threshold Converged? Maximum Force 0.018214 0.000450 NO RMS Force 0.004446 0.000300 NO Maximum Displacement 0.140318 0.001800 NO RMS Displacement 0.030358 0.001200 NO Predicted change in Energy=-4.271794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326928 -0.701515 -0.656335 2 6 0 -1.385027 -1.366728 0.119673 3 6 0 -1.384913 1.366809 0.119757 4 6 0 -2.326873 0.701719 -0.656288 5 1 0 -2.884150 -1.238634 -1.419397 6 1 0 -2.884054 1.238932 -1.419313 7 6 0 0.403674 -0.697784 -1.135835 8 1 0 0.096374 -1.341061 -1.945684 9 6 0 0.403720 0.697800 -1.135811 10 1 0 0.096462 1.341124 -1.945638 11 1 0 -1.257143 2.440356 0.009952 12 1 0 -1.257344 -2.440279 0.009804 13 6 0 -0.975176 0.779508 1.454753 14 1 0 -0.014294 1.184701 1.780342 15 1 0 -1.709128 1.137369 2.187468 16 6 0 -0.975267 -0.779543 1.454713 17 1 0 -0.014442 -1.184865 1.780313 18 1 0 -1.709288 -1.137357 2.187382 19 6 0 1.486225 -1.138881 -0.229083 20 6 0 1.486313 1.138792 -0.229058 21 8 0 2.041476 -0.000073 0.366622 22 8 0 1.879750 -2.242481 0.037582 23 8 0 1.879933 2.242355 0.037622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389919 0.000000 3 C 2.401599 2.733538 0.000000 4 C 1.403234 2.401596 1.389920 0.000000 5 H 1.086856 2.152327 3.377135 2.158208 0.000000 6 H 2.158207 3.377133 2.152327 1.086856 2.477565 7 C 2.772385 2.285440 3.006344 3.105553 3.344056 8 H 2.818481 2.541832 3.713869 3.421640 3.028365 9 C 3.105547 3.006350 2.285440 2.772381 3.826263 10 H 3.421622 3.713864 2.541848 2.818478 3.976950 11 H 3.385222 3.810812 1.086685 2.147336 4.269093 12 H 2.147336 1.086685 3.810812 3.385221 2.476502 13 C 2.911589 2.560614 1.514933 2.507913 3.997226 14 H 3.852724 3.338641 2.160857 3.393885 4.934263 15 H 3.442438 3.263636 2.105513 2.942506 4.476107 16 C 2.507907 1.514933 2.560614 2.911580 3.480676 17 H 3.393887 2.160856 3.338664 3.852734 4.298401 18 H 2.942475 2.105510 3.263608 3.442393 3.794655 19 C 3.861860 2.901316 3.826697 4.255587 4.530670 20 C 4.255596 3.826727 2.901311 3.861857 5.115662 21 O 4.541081 3.697250 3.697223 4.541072 5.383836 22 O 4.533458 3.381191 4.867418 5.181260 5.081854 23 O 5.181277 4.867462 3.381206 4.533463 6.077555 6 7 8 9 10 6 H 0.000000 7 C 3.826275 0.000000 8 H 3.976981 1.078931 0.000000 9 C 3.344048 1.395585 2.215245 0.000000 10 H 3.028356 2.215245 2.682185 1.078932 0.000000 11 H 2.476501 3.730826 4.467173 2.666034 2.620093 12 H 4.269093 2.666038 2.620070 3.730833 4.467165 13 C 3.480681 3.285539 4.148253 2.935823 3.609222 14 H 4.298402 3.496074 4.502776 2.985926 3.730906 15 H 3.794685 4.344659 5.146397 3.962516 4.514891 16 C 3.997216 2.935831 3.609213 3.285569 4.148280 17 H 4.934275 2.985965 3.730915 3.496150 4.502847 18 H 4.476055 3.962525 4.514880 4.344677 5.146402 19 C 5.115660 1.479420 2.217945 2.316758 3.320908 20 C 4.530655 2.316757 3.320904 1.479419 2.217943 21 O 5.383823 2.329501 3.305817 2.329501 3.305818 22 O 6.077550 2.437580 2.815374 3.492960 4.467159 23 O 5.081840 3.492959 4.467153 2.437580 2.815370 11 12 13 14 15 11 H 0.000000 12 H 4.880635 0.000000 13 C 2.219319 3.540413 0.000000 14 H 2.501125 4.221428 1.092467 0.000000 15 H 2.577526 4.212588 1.097097 1.743690 0.000000 16 C 3.540415 2.219319 1.559051 2.210827 2.179457 17 H 4.221458 2.501114 2.210827 2.369566 2.903534 18 H 4.212561 2.577538 2.179457 2.903556 2.274726 19 C 4.515987 3.045960 3.545986 3.418827 4.607745 20 C 3.045939 4.516022 3.003870 2.508309 4.006300 21 O 4.118713 4.118755 3.300299 2.761971 4.321608 22 O 5.636473 3.143447 4.392197 4.286046 5.378239 23 O 3.143441 5.636519 3.507112 2.782769 4.327146 16 17 18 19 20 16 C 0.000000 17 H 1.092467 0.000000 18 H 1.097097 1.743693 0.000000 19 C 3.003870 2.508343 4.006321 0.000000 20 C 3.546050 3.418950 4.607809 2.277673 0.000000 21 O 3.300342 2.762075 4.321668 1.400019 1.400019 22 O 3.507075 2.782738 4.327140 1.201626 3.414513 23 O 4.392287 4.286195 5.378330 3.414513 1.201627 21 22 23 21 O 0.000000 22 O 2.272183 0.000000 23 O 2.272184 4.484836 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.329290 0.701556 -0.690107 2 6 0 1.400868 1.366749 0.101994 3 6 0 1.400801 -1.366789 0.102062 4 6 0 2.329260 -0.701678 -0.690068 5 1 0 2.873294 1.238690 -1.462638 6 1 0 2.873241 -1.238876 -1.462570 7 6 0 -0.409156 0.697783 -1.122562 8 1 0 -0.115844 1.341070 -1.937573 9 6 0 -0.409179 -0.697802 -1.122546 10 1 0 -0.115887 -1.341116 -1.937544 11 1 0 1.271179 -2.440337 -0.005537 12 1 0 1.271295 2.440298 -0.005655 13 6 0 1.014081 -0.779503 1.443913 14 1 0 0.058949 -1.184715 1.785981 15 1 0 1.760535 -1.137357 2.163890 16 6 0 1.014145 0.779548 1.443882 17 1 0 0.059057 1.184851 1.785965 18 1 0 1.760655 1.137369 2.163817 19 6 0 -1.475955 1.138855 -0.197318 20 6 0 -1.476004 -1.138818 -0.197307 21 8 0 -2.020858 0.000034 0.407843 22 8 0 -1.864854 2.242447 0.076085 23 8 0 -1.864961 -2.242390 0.076097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960504 0.8657064 0.6655325 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.7456786261 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.56D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\SDATS_exo_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000003 -0.006258 -0.000008 Ang= -0.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679243320 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0091 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 -0.000839042 0.000568220 -0.000204208 2 6 0.000890383 0.000018257 0.000857390 3 6 0.000890340 -0.000019064 0.000856554 4 6 -0.000838586 -0.000567661 -0.000203955 5 1 -0.000263673 -0.000286896 -0.000456528 6 1 -0.000263733 0.000287160 -0.000456513 7 6 0.000226763 -0.001516718 0.000972172 8 1 0.000122479 -0.000298982 -0.000839158 9 6 0.000227519 0.001516436 0.000971524 10 1 0.000122204 0.000298967 -0.000838891 11 1 -0.000146238 0.000552179 0.000057976 12 1 -0.000146182 -0.000552034 0.000057820 13 6 -0.000867475 -0.000614202 -0.000520514 14 1 0.000357723 0.000210991 0.000265288 15 1 -0.000096231 0.000355653 0.000452263 16 6 -0.000866871 0.000614339 -0.000520827 17 1 0.000357821 -0.000210846 0.000265127 18 1 -0.000096135 -0.000355755 0.000452387 19 6 0.000040518 0.000948402 -0.000901270 20 6 0.000041301 -0.000947648 -0.000901124 21 8 0.000636618 0.000000244 0.000203071 22 8 0.000255560 -0.000766943 0.000215658 23 8 0.000254936 0.000765900 0.000215759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516718 RMS 0.000589968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001633788 RMS 0.000338236 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 --- -0.02155 0.00203 0.00420 0.00581 0.01157 Eigenvalues --- 0.01422 0.01475 0.01501 0.01697 0.01785 Eigenvalues --- 0.02048 0.02398 0.02735 0.03080 0.03297 Eigenvalues --- 0.03492 0.04137 0.04151 0.04258 0.04408 Eigenvalues --- 0.04551 0.04774 0.05168 0.05300 0.06352 Eigenvalues --- 0.06878 0.07306 0.07322 0.08266 0.09077 Eigenvalues --- 0.10045 0.11309 0.12112 0.12189 0.12431 Eigenvalues --- 0.13728 0.14505 0.17700 0.19757 0.23718 Eigenvalues --- 0.24179 0.24988 0.25722 0.27315 0.27791 Eigenvalues --- 0.29290 0.34114 0.35312 0.35577 0.36115 Eigenvalues --- 0.37302 0.37568 0.38745 0.38759 0.38835 Eigenvalues --- 0.38946 0.41350 0.41407 0.45525 0.46238 Eigenvalues --- 0.47808 0.97428 0.98325 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D33 1 0.54618 0.54618 -0.15717 0.15717 0.14538 D3 D46 D20 D6 D34 1 -0.14537 -0.13756 0.13756 -0.13069 0.13069 RFO step: Lambda0=1.004508780D-07 Lambda=-1.17127861D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00648201 RMS(Int)= 0.00001675 Iteration 2 RMS(Cart)= 0.00001846 RMS(Int)= 0.00000795 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62657 0.00126 0.00000 0.00264 0.00264 2.62920 R2 2.65173 0.00001 0.00000 0.00049 0.00048 2.65221 R3 2.05386 0.00060 0.00000 0.00160 0.00160 2.05546 R4 4.31886 0.00102 0.00000 0.00977 0.00977 4.32863 R5 2.05354 0.00052 0.00000 0.00148 0.00148 2.05502 R6 2.86281 0.00008 0.00000 -0.00079 -0.00079 2.86202 R7 2.62657 0.00125 0.00000 0.00264 0.00263 2.62920 R8 4.31886 0.00102 0.00000 0.00977 0.00977 4.32862 R9 2.05354 0.00052 0.00000 0.00148 0.00148 2.05502 R10 2.86281 0.00008 0.00000 -0.00079 -0.00079 2.86202 R11 2.05386 0.00060 0.00000 0.00160 0.00160 2.05546 R12 2.03888 0.00077 0.00000 0.00220 0.00220 2.04109 R13 2.63727 0.00163 0.00000 0.00404 0.00405 2.64133 R14 2.79570 0.00002 0.00000 -0.00007 -0.00006 2.79563 R15 2.03889 0.00077 0.00000 0.00220 0.00220 2.04109 R16 2.79570 0.00002 0.00000 -0.00007 -0.00006 2.79563 R17 2.06446 0.00047 0.00000 0.00195 0.00195 2.06641 R18 2.07321 0.00048 0.00000 0.00157 0.00157 2.07479 R19 2.94618 0.00013 0.00000 -0.00117 -0.00117 2.94501 R20 2.06446 0.00047 0.00000 0.00195 0.00195 2.06641 R21 2.07321 0.00048 0.00000 0.00157 0.00157 2.07479 R22 2.64565 0.00022 0.00000 0.00029 0.00028 2.64593 R23 2.27074 0.00084 0.00000 0.00102 0.00102 2.27176 R24 2.64565 0.00022 0.00000 0.00029 0.00028 2.64593 R25 2.27075 0.00083 0.00000 0.00101 0.00101 2.27176 A1 2.06980 -0.00009 0.00000 -0.00021 -0.00020 2.06960 A2 2.09774 0.00004 0.00000 -0.00024 -0.00024 2.09750 A3 2.08775 0.00006 0.00000 0.00045 0.00045 2.08820 A4 1.65448 -0.00005 0.00000 -0.00009 -0.00009 1.65438 A5 2.08977 -0.00005 0.00000 -0.00148 -0.00148 2.08829 A6 2.08266 -0.00015 0.00000 0.00024 0.00024 2.08290 A7 1.71293 -0.00012 0.00000 0.00347 0.00347 1.71640 A8 1.73045 0.00044 0.00000 -0.00029 -0.00029 1.73016 A9 2.02665 0.00008 0.00000 -0.00010 -0.00010 2.02656 A10 1.65447 -0.00005 0.00000 -0.00009 -0.00009 1.65438 A11 2.08977 -0.00005 0.00000 -0.00148 -0.00148 2.08829 A12 2.08267 -0.00015 0.00000 0.00024 0.00024 2.08291 A13 1.71293 -0.00012 0.00000 0.00347 0.00347 1.71640 A14 1.73044 0.00044 0.00000 -0.00028 -0.00028 1.73016 A15 2.02665 0.00008 0.00000 -0.00010 -0.00010 2.02656 A16 2.06980 -0.00009 0.00000 -0.00021 -0.00021 2.06960 A17 2.08775 0.00006 0.00000 0.00045 0.00045 2.08820 A18 2.09774 0.00004 0.00000 -0.00024 -0.00024 2.09750 A19 1.58572 -0.00008 0.00000 0.00318 0.00318 1.58890 A20 1.86786 -0.00018 0.00000 -0.00093 -0.00093 1.86693 A21 1.72007 0.00076 0.00000 0.01030 0.01029 1.73037 A22 2.20960 0.00014 0.00000 -0.00303 -0.00304 2.20656 A23 2.08369 -0.00009 0.00000 -0.00208 -0.00214 2.08155 A24 1.87352 -0.00027 0.00000 -0.00094 -0.00095 1.87257 A25 1.86786 -0.00018 0.00000 -0.00093 -0.00093 1.86693 A26 1.58573 -0.00008 0.00000 0.00317 0.00317 1.58891 A27 1.72007 0.00076 0.00000 0.01029 0.01029 1.73036 A28 2.20960 0.00014 0.00000 -0.00303 -0.00304 2.20656 A29 1.87352 -0.00027 0.00000 -0.00094 -0.00095 1.87257 A30 2.08369 -0.00009 0.00000 -0.00208 -0.00213 2.08155 A31 1.93556 -0.00002 0.00000 -0.00136 -0.00136 1.93420 A32 1.85578 -0.00001 0.00000 0.00182 0.00182 1.85760 A33 1.96886 0.00011 0.00000 0.00073 0.00073 1.96959 A34 1.84252 -0.00011 0.00000 -0.00258 -0.00257 1.83994 A35 1.95083 -0.00009 0.00000 -0.00146 -0.00146 1.94938 A36 1.90304 0.00010 0.00000 0.00291 0.00290 1.90594 A37 1.96886 0.00011 0.00000 0.00073 0.00073 1.96959 A38 1.93556 -0.00002 0.00000 -0.00136 -0.00136 1.93420 A39 1.85578 -0.00001 0.00000 0.00183 0.00182 1.85760 A40 1.95084 -0.00009 0.00000 -0.00146 -0.00146 1.94938 A41 1.90304 0.00010 0.00000 0.00291 0.00290 1.90594 A42 1.84252 -0.00011 0.00000 -0.00258 -0.00258 1.83994 A43 1.88439 0.00032 0.00000 0.00151 0.00152 1.88591 A44 2.27771 -0.00015 0.00000 -0.00101 -0.00102 2.27669 A45 2.12088 -0.00016 0.00000 -0.00049 -0.00049 2.12038 A46 1.88439 0.00032 0.00000 0.00151 0.00152 1.88591 A47 2.27771 -0.00015 0.00000 -0.00101 -0.00102 2.27669 A48 2.12087 -0.00016 0.00000 -0.00049 -0.00049 2.12038 A49 1.90010 -0.00010 0.00000 -0.00098 -0.00098 1.89911 D1 -1.18074 -0.00027 0.00000 -0.00122 -0.00122 -1.18195 D2 -2.96477 -0.00009 0.00000 -0.00492 -0.00491 -2.96968 D3 0.62225 0.00018 0.00000 -0.00156 -0.00156 0.62069 D4 1.70845 -0.00025 0.00000 -0.00114 -0.00114 1.70730 D5 -0.07559 -0.00007 0.00000 -0.00484 -0.00484 -0.08042 D6 -2.77175 0.00020 0.00000 -0.00149 -0.00149 -2.77324 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.89066 0.00002 0.00000 -0.00002 -0.00003 2.89063 D9 -2.89065 -0.00002 0.00000 0.00002 0.00002 -2.89063 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.23537 0.00010 0.00000 0.00276 0.00278 -1.23260 D12 1.01465 0.00017 0.00000 0.00054 0.00053 1.01518 D13 2.95513 0.00013 0.00000 0.00323 0.00323 2.95836 D14 0.87620 0.00002 0.00000 0.00186 0.00188 0.87808 D15 3.12622 0.00009 0.00000 -0.00036 -0.00037 3.12585 D16 -1.21648 0.00004 0.00000 0.00233 0.00233 -1.21415 D17 2.94025 0.00018 0.00000 0.00259 0.00261 2.94285 D18 -1.09292 0.00025 0.00000 0.00037 0.00036 -1.09256 D19 0.84756 0.00021 0.00000 0.00306 0.00306 0.85062 D20 -0.58863 -0.00023 0.00000 0.00119 0.00119 -0.58743 D21 -2.79214 -0.00019 0.00000 0.00366 0.00366 -2.78848 D22 1.49644 -0.00005 0.00000 0.00636 0.00636 1.50280 D23 1.17086 -0.00007 0.00000 0.00097 0.00097 1.17183 D24 -1.03266 -0.00003 0.00000 0.00344 0.00344 -1.02922 D25 -3.02726 0.00011 0.00000 0.00614 0.00614 -3.02112 D26 2.98273 0.00006 0.00000 0.00478 0.00478 2.98751 D27 0.77922 0.00010 0.00000 0.00724 0.00724 0.78646 D28 -1.21539 0.00024 0.00000 0.00995 0.00995 -1.20544 D29 1.18073 0.00027 0.00000 0.00123 0.00122 1.18196 D30 -1.70844 0.00025 0.00000 0.00114 0.00114 -1.70730 D31 2.96476 0.00009 0.00000 0.00492 0.00492 2.96968 D32 0.07558 0.00007 0.00000 0.00484 0.00484 0.08042 D33 -0.62225 -0.00018 0.00000 0.00156 0.00156 -0.62069 D34 2.77177 -0.00020 0.00000 0.00148 0.00148 2.77324 D35 -1.01468 -0.00017 0.00000 -0.00053 -0.00052 -1.01520 D36 1.23534 -0.00010 0.00000 -0.00275 -0.00277 1.23258 D37 -2.95516 -0.00013 0.00000 -0.00322 -0.00322 -2.95838 D38 -3.12625 -0.00009 0.00000 0.00037 0.00038 -3.12587 D39 -0.87623 -0.00002 0.00000 -0.00186 -0.00187 -0.87810 D40 1.21645 -0.00004 0.00000 -0.00233 -0.00232 1.21413 D41 1.09289 -0.00025 0.00000 -0.00036 -0.00035 1.09254 D42 -2.94027 -0.00018 0.00000 -0.00259 -0.00260 -2.94287 D43 -0.84759 -0.00021 0.00000 -0.00306 -0.00306 -0.85064 D44 2.79209 0.00019 0.00000 -0.00362 -0.00362 2.78847 D45 -1.49649 0.00005 0.00000 -0.00632 -0.00632 -1.50282 D46 0.58857 0.00023 0.00000 -0.00116 -0.00116 0.58742 D47 1.03261 0.00003 0.00000 -0.00341 -0.00341 1.02920 D48 3.02722 -0.00011 0.00000 -0.00611 -0.00611 3.02110 D49 -1.17090 0.00007 0.00000 -0.00094 -0.00094 -1.17184 D50 -0.77926 -0.00010 0.00000 -0.00722 -0.00722 -0.78648 D51 1.21535 -0.00024 0.00000 -0.00992 -0.00992 1.20542 D52 -2.98277 -0.00006 0.00000 -0.00475 -0.00475 -2.98752 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D54 -1.82016 0.00019 0.00000 -0.00195 -0.00195 -1.82211 D55 1.83234 0.00067 0.00000 0.01078 0.01078 1.84311 D56 1.82018 -0.00019 0.00000 0.00194 0.00194 1.82213 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.63069 0.00048 0.00000 0.01273 0.01273 -2.61796 D59 -1.83230 -0.00067 0.00000 -0.01080 -0.01079 -1.84310 D60 2.63070 -0.00048 0.00000 -0.01274 -0.01273 2.61797 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 -1.86067 -0.00004 0.00000 -0.00337 -0.00338 -1.86405 D63 1.25851 0.00006 0.00000 -0.00305 -0.00306 1.25545 D64 2.74953 -0.00036 0.00000 -0.01263 -0.01262 2.73691 D65 -0.41448 -0.00027 0.00000 -0.01231 -0.01230 -0.42678 D66 0.07527 -0.00001 0.00000 -0.00062 -0.00062 0.07465 D67 -3.08874 0.00009 0.00000 -0.00029 -0.00030 -3.08903 D68 1.86064 0.00004 0.00000 0.00339 0.00340 1.86404 D69 -1.25855 -0.00006 0.00000 0.00307 0.00308 -1.25546 D70 -0.07529 0.00001 0.00000 0.00063 0.00063 -0.07466 D71 3.08871 -0.00009 0.00000 0.00031 0.00031 3.08902 D72 -2.74954 0.00036 0.00000 0.01263 0.01263 -2.73692 D73 0.41446 0.00027 0.00000 0.01232 0.01231 0.42677 D74 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D75 2.19534 -0.00001 0.00000 -0.00245 -0.00245 2.19290 D76 -2.05748 -0.00013 0.00000 -0.00466 -0.00466 -2.06214 D77 -2.19528 0.00001 0.00000 0.00240 0.00240 -2.19288 D78 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D79 2.03040 -0.00012 0.00000 -0.00224 -0.00224 2.02816 D80 2.05755 0.00013 0.00000 0.00461 0.00461 2.06216 D81 -2.03033 0.00012 0.00000 0.00219 0.00219 -2.02814 D82 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D83 -0.12374 0.00001 0.00000 0.00107 0.00107 -0.12267 D84 3.03785 -0.00008 0.00000 0.00080 0.00080 3.03865 D85 0.12375 -0.00001 0.00000 -0.00108 -0.00108 0.12267 D86 -3.03783 0.00008 0.00000 -0.00081 -0.00081 -3.03864 Item Value Threshold Converged? Maximum Force 0.001634 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.031156 0.001800 NO RMS Displacement 0.006474 0.001200 NO Predicted change in Energy=-5.867142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330590 -0.701641 -0.657323 2 6 0 -1.390100 -1.367270 0.122528 3 6 0 -1.389984 1.367356 0.122604 4 6 0 -2.330532 0.701848 -0.657283 5 1 0 -2.885673 -1.239603 -1.422557 6 1 0 -2.885571 1.239900 -1.422485 7 6 0 0.406109 -0.698860 -1.131968 8 1 0 0.101277 -1.340185 -1.945840 9 6 0 0.406160 0.698870 -1.131940 10 1 0 0.101371 1.340251 -1.945785 11 1 0 -1.265969 2.442398 0.015407 12 1 0 -1.266174 -2.442317 0.015270 13 6 0 -0.982947 0.779205 1.457579 14 1 0 -0.020419 1.183312 1.783113 15 1 0 -1.714679 1.140339 2.192154 16 6 0 -0.983021 -0.779229 1.457539 17 1 0 -0.020534 -1.183445 1.783060 18 1 0 -1.714795 -1.140332 2.192086 19 6 0 1.496571 -1.138609 -0.234140 20 6 0 1.496659 1.138505 -0.234100 21 8 0 2.057964 -0.000084 0.356680 22 8 0 1.892301 -2.242749 0.029433 23 8 0 1.892474 2.242605 0.029509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391314 0.000000 3 C 2.402867 2.734626 0.000000 4 C 1.403489 2.402867 1.391314 0.000000 5 H 1.087705 2.154141 3.379473 2.159411 0.000000 6 H 2.159411 3.379473 2.154141 1.087705 2.479503 7 C 2.777556 2.290611 3.011502 3.110710 3.348533 8 H 2.825242 2.550114 3.719287 3.426948 3.034108 9 C 3.110706 3.011508 2.290608 2.777552 3.831227 10 H 3.426936 3.719284 2.550119 2.825234 3.981437 11 H 3.386881 3.813195 1.087468 2.148329 4.271804 12 H 2.148329 1.087468 3.813195 3.386881 2.477225 13 C 2.912363 2.560369 1.514517 2.508907 3.998891 14 H 3.853008 3.337520 2.160294 3.394696 4.935232 15 H 3.448443 3.267539 2.107131 2.948023 4.483468 16 C 2.508905 1.514516 2.560370 2.912361 3.482381 17 H 3.394697 2.160294 3.337528 3.853011 4.299785 18 H 2.948015 2.107131 3.267531 3.448430 3.800849 19 C 3.875202 2.917596 3.839183 4.267676 4.541651 20 C 4.267679 3.839202 2.917587 3.875196 5.125686 21 O 4.558485 3.716607 3.716588 4.558478 5.398299 22 O 4.547467 3.398424 4.880054 5.193703 5.093487 23 O 5.193707 4.880077 3.398420 4.547461 6.088100 6 7 8 9 10 6 H 0.000000 7 C 3.831233 0.000000 8 H 3.981457 1.080097 0.000000 9 C 3.348525 1.397730 2.216559 0.000000 10 H 3.034095 2.216559 2.680436 1.080097 0.000000 11 H 2.477225 3.738959 4.474794 2.674380 2.632607 12 H 4.271804 2.674384 2.632598 3.738964 4.474789 13 C 3.482382 3.289363 4.153386 2.939674 3.615717 14 H 4.299785 3.496026 4.504214 2.985664 3.734186 15 H 3.800857 4.350883 5.154967 3.967676 4.523333 16 C 3.998889 2.939675 3.615710 3.289378 4.153398 17 H 4.935236 2.985673 3.734181 3.496056 4.504241 18 H 4.483453 3.967679 4.523328 4.350893 5.154972 19 C 5.125684 1.479386 2.217521 2.317623 3.319798 20 C 4.541638 2.317623 3.319797 1.479386 2.217520 21 O 5.398289 2.330877 3.305465 2.330876 3.305465 22 O 6.088101 2.437461 2.814977 3.494357 4.466185 23 O 5.093468 3.494357 4.466182 2.437460 2.814975 11 12 13 14 15 11 H 0.000000 12 H 4.884714 0.000000 13 C 2.219499 3.540999 0.000000 14 H 2.502294 4.221653 1.093497 0.000000 15 H 2.575835 4.216088 1.097929 1.743467 0.000000 16 C 3.541000 2.219499 1.558434 2.210016 2.181679 17 H 4.221663 2.502290 2.210016 2.366757 2.904730 18 H 4.216081 2.575840 2.181679 2.904736 2.280672 19 C 4.529626 3.065064 3.562013 3.429561 4.625217 20 C 3.065044 4.529648 3.023131 2.524417 4.024847 21 O 4.138926 4.138955 3.326621 2.784746 4.347684 22 O 5.650262 3.164805 4.408952 4.297881 5.397495 23 O 3.164787 5.650288 3.528310 2.802925 4.347824 16 17 18 19 20 16 C 0.000000 17 H 1.093497 0.000000 18 H 1.097929 1.743468 0.000000 19 C 3.023129 2.524424 4.024854 0.000000 20 C 3.562044 3.429616 4.625247 2.277115 0.000000 21 O 3.326642 2.784790 4.347711 1.400168 1.400168 22 O 3.528293 2.802904 4.347819 1.202164 3.414508 23 O 4.408994 4.297949 5.397536 3.414508 1.202164 21 22 23 21 O 0.000000 22 O 2.272462 0.000000 23 O 2.272462 4.485355 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.332870 0.701715 -0.698983 2 6 0 1.409115 1.367305 0.100654 3 6 0 1.409080 -1.367321 0.100689 4 6 0 2.332853 -0.701775 -0.698964 5 1 0 2.871579 1.239704 -1.475811 6 1 0 2.871550 -1.239798 -1.475777 7 6 0 -0.413282 0.698861 -1.115467 8 1 0 -0.125802 1.340208 -1.935612 9 6 0 -0.413292 -0.698869 -1.115460 10 1 0 -0.125817 -1.340228 -1.935598 11 1 0 1.282850 -2.442365 -0.003871 12 1 0 1.282911 2.442349 -0.003933 13 6 0 1.030437 -0.779203 1.444008 14 1 0 0.075043 -1.183343 1.789880 15 1 0 1.777597 -1.140327 2.162889 16 6 0 1.030465 0.779231 1.443991 17 1 0 0.075089 1.183414 1.789863 18 1 0 1.777646 1.140344 2.162856 19 6 0 -1.484466 1.138565 -0.194701 20 6 0 -1.484486 -1.138550 -0.194695 21 8 0 -2.033166 0.000014 0.407877 22 8 0 -1.874547 2.242689 0.077225 23 8 0 -1.874589 -2.242666 0.077233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1957863 0.8590242 0.6614604 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.4040141684 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.70D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\SDATS_exo_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000003 -0.001441 -0.000006 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679309130 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0092 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 -0.000034084 -0.000002714 -0.000003472 2 6 -0.000004647 -0.000013149 0.000009605 3 6 -0.000004650 0.000013091 0.000009576 4 6 -0.000034028 0.000002753 -0.000003458 5 1 0.000008234 0.000000556 -0.000002144 6 1 0.000008219 -0.000000554 -0.000002140 7 6 0.000068430 -0.000062072 0.000062161 8 1 0.000001510 0.000021300 -0.000030359 9 6 0.000068423 0.000061989 0.000062188 10 1 0.000001516 -0.000021292 -0.000030336 11 1 -0.000013164 -0.000003287 0.000007426 12 1 -0.000013150 0.000003299 0.000007404 13 6 -0.000092547 -0.000023141 0.000035338 14 1 -0.000030962 0.000001844 0.000018420 15 1 0.000007290 0.000012032 0.000004561 16 6 -0.000092546 0.000023287 0.000035275 17 1 -0.000030846 -0.000001840 0.000018376 18 1 0.000007323 -0.000012045 0.000004573 19 6 0.000059028 -0.000029007 -0.000060457 20 6 0.000059046 0.000028980 -0.000060484 21 8 0.000051815 -0.000000043 -0.000052800 22 8 0.000004922 0.000021080 -0.000014665 23 8 0.000004870 -0.000021068 -0.000014591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092547 RMS 0.000033543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174629 RMS 0.000041861 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 --- -0.02154 0.00203 0.00420 0.00581 0.01162 Eigenvalues --- 0.01475 0.01494 0.01501 0.01697 0.01785 Eigenvalues --- 0.02070 0.02398 0.02714 0.03080 0.03269 Eigenvalues --- 0.03492 0.04134 0.04137 0.04258 0.04406 Eigenvalues --- 0.04538 0.04773 0.05166 0.05282 0.06195 Eigenvalues --- 0.06876 0.07285 0.07306 0.08266 0.09078 Eigenvalues --- 0.09978 0.11308 0.11964 0.12112 0.12189 Eigenvalues --- 0.13727 0.14505 0.17699 0.19670 0.23706 Eigenvalues --- 0.24169 0.24988 0.25722 0.27268 0.27755 Eigenvalues --- 0.29290 0.34112 0.35312 0.35557 0.36096 Eigenvalues --- 0.37302 0.37565 0.38750 0.38759 0.38835 Eigenvalues --- 0.38946 0.41352 0.41407 0.45525 0.46247 Eigenvalues --- 0.47801 0.97428 0.98328 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D3 1 0.54974 0.54973 -0.15150 0.15149 -0.14692 D33 D20 D46 D6 D34 1 0.14692 0.13901 -0.13899 -0.13212 0.13211 RFO step: Lambda0=1.826670417D-07 Lambda=-3.07186052D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00141347 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62920 0.00000 0.00000 0.00019 0.00019 2.62940 R2 2.65221 -0.00004 0.00000 -0.00008 -0.00008 2.65213 R3 2.05546 0.00000 0.00000 0.00001 0.00001 2.05547 R4 4.32863 0.00017 0.00000 0.00003 0.00003 4.32866 R5 2.05502 -0.00001 0.00000 0.00001 0.00001 2.05502 R6 2.86202 0.00003 0.00000 0.00003 0.00003 2.86205 R7 2.62920 0.00000 0.00000 0.00019 0.00019 2.62940 R8 4.32862 0.00017 0.00000 0.00002 0.00002 4.32865 R9 2.05502 -0.00001 0.00000 0.00001 0.00001 2.05502 R10 2.86202 0.00003 0.00000 0.00003 0.00003 2.86205 R11 2.05546 0.00000 0.00000 0.00001 0.00001 2.05547 R12 2.04109 0.00001 0.00000 0.00007 0.00007 2.04116 R13 2.64133 0.00009 0.00000 0.00037 0.00037 2.64170 R14 2.79563 0.00001 0.00000 0.00006 0.00006 2.79570 R15 2.04109 0.00001 0.00000 0.00007 0.00007 2.04116 R16 2.79563 0.00001 0.00000 0.00007 0.00007 2.79570 R17 2.06641 -0.00002 0.00000 0.00008 0.00008 2.06649 R18 2.07479 0.00000 0.00000 0.00002 0.00002 2.07481 R19 2.94501 0.00001 0.00000 -0.00011 -0.00011 2.94490 R20 2.06641 -0.00002 0.00000 0.00008 0.00008 2.06649 R21 2.07479 0.00000 0.00000 0.00002 0.00002 2.07481 R22 2.64593 -0.00001 0.00000 0.00001 0.00001 2.64594 R23 2.27176 -0.00002 0.00000 -0.00002 -0.00002 2.27174 R24 2.64593 -0.00001 0.00000 0.00001 0.00001 2.64594 R25 2.27176 -0.00002 0.00000 -0.00002 -0.00002 2.27174 A1 2.06960 0.00001 0.00000 -0.00005 -0.00005 2.06955 A2 2.09750 -0.00001 0.00000 -0.00002 -0.00002 2.09748 A3 2.08820 0.00000 0.00000 0.00005 0.00005 2.08825 A4 1.65438 -0.00005 0.00000 0.00007 0.00007 1.65446 A5 2.08829 -0.00001 0.00000 -0.00014 -0.00014 2.08815 A6 2.08290 -0.00003 0.00000 -0.00018 -0.00018 2.08272 A7 1.71640 -0.00002 0.00000 0.00038 0.00038 1.71679 A8 1.73016 0.00012 0.00000 0.00040 0.00040 1.73056 A9 2.02656 0.00001 0.00000 -0.00006 -0.00006 2.02650 A10 1.65438 -0.00005 0.00000 0.00008 0.00008 1.65446 A11 2.08829 -0.00001 0.00000 -0.00014 -0.00014 2.08815 A12 2.08291 -0.00003 0.00000 -0.00018 -0.00018 2.08272 A13 1.71640 -0.00002 0.00000 0.00038 0.00038 1.71679 A14 1.73016 0.00012 0.00000 0.00040 0.00040 1.73056 A15 2.02656 0.00001 0.00000 -0.00005 -0.00005 2.02650 A16 2.06960 0.00001 0.00000 -0.00005 -0.00005 2.06954 A17 2.08820 0.00000 0.00000 0.00005 0.00005 2.08825 A18 2.09750 -0.00001 0.00000 -0.00002 -0.00002 2.09748 A19 1.58890 -0.00004 0.00000 -0.00013 -0.00013 1.58877 A20 1.86693 -0.00002 0.00000 -0.00007 -0.00007 1.86686 A21 1.73037 0.00014 0.00000 0.00240 0.00240 1.73276 A22 2.20656 0.00001 0.00000 -0.00073 -0.00073 2.20583 A23 2.08155 -0.00002 0.00000 -0.00024 -0.00024 2.08131 A24 1.87257 -0.00002 0.00000 -0.00006 -0.00006 1.87251 A25 1.86693 -0.00002 0.00000 -0.00006 -0.00006 1.86686 A26 1.58891 -0.00004 0.00000 -0.00013 -0.00013 1.58878 A27 1.73036 0.00014 0.00000 0.00240 0.00240 1.73276 A28 2.20656 0.00001 0.00000 -0.00073 -0.00073 2.20583 A29 1.87257 -0.00002 0.00000 -0.00006 -0.00006 1.87251 A30 2.08155 -0.00002 0.00000 -0.00024 -0.00024 2.08131 A31 1.93420 0.00001 0.00000 -0.00016 -0.00016 1.93404 A32 1.85760 0.00000 0.00000 0.00017 0.00017 1.85777 A33 1.96959 -0.00001 0.00000 -0.00001 -0.00001 1.96958 A34 1.83994 -0.00001 0.00000 -0.00011 -0.00011 1.83983 A35 1.94938 -0.00001 0.00000 -0.00016 -0.00016 1.94922 A36 1.90594 0.00002 0.00000 0.00029 0.00029 1.90624 A37 1.96959 -0.00001 0.00000 -0.00001 -0.00001 1.96958 A38 1.93420 0.00001 0.00000 -0.00016 -0.00016 1.93404 A39 1.85760 0.00000 0.00000 0.00017 0.00017 1.85777 A40 1.94938 -0.00001 0.00000 -0.00016 -0.00016 1.94922 A41 1.90594 0.00002 0.00000 0.00029 0.00029 1.90624 A42 1.83994 -0.00001 0.00000 -0.00012 -0.00012 1.83983 A43 1.88591 0.00002 0.00000 0.00005 0.00005 1.88595 A44 2.27669 -0.00001 0.00000 -0.00005 -0.00005 2.27664 A45 2.12038 -0.00001 0.00000 0.00001 0.00001 2.12039 A46 1.88591 0.00002 0.00000 0.00005 0.00005 1.88595 A47 2.27669 -0.00001 0.00000 -0.00005 -0.00005 2.27664 A48 2.12038 -0.00001 0.00000 0.00001 0.00001 2.12039 A49 1.89911 0.00000 0.00000 0.00006 0.00006 1.89918 D1 -1.18195 -0.00006 0.00000 -0.00005 -0.00005 -1.18200 D2 -2.96968 0.00000 0.00000 -0.00051 -0.00051 -2.97019 D3 0.62069 0.00005 0.00000 0.00043 0.00043 0.62111 D4 1.70730 -0.00006 0.00000 -0.00013 -0.00013 1.70717 D5 -0.08042 0.00000 0.00000 -0.00060 -0.00060 -0.08102 D6 -2.77324 0.00005 0.00000 0.00034 0.00034 -2.77290 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.89063 0.00000 0.00000 -0.00010 -0.00010 2.89054 D9 -2.89063 0.00000 0.00000 0.00009 0.00009 -2.89053 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.23260 0.00003 0.00000 0.00091 0.00091 -1.23168 D12 1.01518 0.00002 0.00000 0.00005 0.00005 1.01523 D13 2.95836 0.00005 0.00000 0.00091 0.00091 2.95927 D14 0.87808 0.00001 0.00000 0.00086 0.00086 0.87894 D15 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D16 -1.21415 0.00002 0.00000 0.00086 0.00086 -1.21329 D17 2.94285 0.00004 0.00000 0.00100 0.00100 2.94386 D18 -1.09256 0.00003 0.00000 0.00014 0.00014 -1.09241 D19 0.85062 0.00006 0.00000 0.00100 0.00100 0.85163 D20 -0.58743 -0.00004 0.00000 -0.00041 -0.00041 -0.58784 D21 -2.78848 -0.00003 0.00000 -0.00006 -0.00006 -2.78854 D22 1.50280 -0.00002 0.00000 0.00006 0.00006 1.50286 D23 1.17183 -0.00003 0.00000 -0.00013 -0.00013 1.17170 D24 -1.02922 -0.00002 0.00000 0.00022 0.00022 -1.02900 D25 -3.02112 -0.00001 0.00000 0.00034 0.00034 -3.02078 D26 2.98751 0.00001 0.00000 0.00052 0.00052 2.98803 D27 0.78646 0.00002 0.00000 0.00086 0.00086 0.78733 D28 -1.20544 0.00003 0.00000 0.00098 0.00098 -1.20445 D29 1.18196 0.00006 0.00000 0.00005 0.00005 1.18200 D30 -1.70730 0.00006 0.00000 0.00013 0.00013 -1.70717 D31 2.96968 0.00000 0.00000 0.00051 0.00051 2.97019 D32 0.08042 0.00000 0.00000 0.00060 0.00060 0.08102 D33 -0.62069 -0.00005 0.00000 -0.00043 -0.00043 -0.62112 D34 2.77324 -0.00005 0.00000 -0.00034 -0.00034 2.77290 D35 -1.01520 -0.00002 0.00000 -0.00004 -0.00004 -1.01524 D36 1.23258 -0.00003 0.00000 -0.00090 -0.00090 1.23168 D37 -2.95838 -0.00005 0.00000 -0.00090 -0.00090 -2.95928 D38 -3.12587 0.00000 0.00000 0.00001 0.00001 -3.12586 D39 -0.87810 -0.00001 0.00000 -0.00085 -0.00085 -0.87894 D40 1.21413 -0.00002 0.00000 -0.00084 -0.00085 1.21329 D41 1.09254 -0.00003 0.00000 -0.00013 -0.00013 1.09241 D42 -2.94287 -0.00004 0.00000 -0.00099 -0.00099 -2.94386 D43 -0.85064 -0.00006 0.00000 -0.00099 -0.00099 -0.85163 D44 2.78847 0.00003 0.00000 0.00007 0.00007 2.78854 D45 -1.50282 0.00002 0.00000 -0.00005 -0.00005 -1.50286 D46 0.58742 0.00004 0.00000 0.00042 0.00042 0.58784 D47 1.02920 0.00002 0.00000 -0.00021 -0.00021 1.02900 D48 3.02110 0.00001 0.00000 -0.00033 -0.00033 3.02078 D49 -1.17184 0.00003 0.00000 0.00014 0.00014 -1.17171 D50 -0.78648 -0.00002 0.00000 -0.00085 -0.00085 -0.78733 D51 1.20542 -0.00003 0.00000 -0.00097 -0.00097 1.20445 D52 -2.98752 -0.00001 0.00000 -0.00050 -0.00050 -2.98803 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 -1.82211 0.00007 0.00000 0.00059 0.00059 -1.82152 D55 1.84311 0.00014 0.00000 0.00264 0.00264 1.84575 D56 1.82213 -0.00007 0.00000 -0.00060 -0.00060 1.82153 D57 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D58 -2.61796 0.00007 0.00000 0.00204 0.00204 -2.61591 D59 -1.84310 -0.00014 0.00000 -0.00265 -0.00265 -1.84574 D60 2.61797 -0.00007 0.00000 -0.00205 -0.00205 2.61591 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.86405 -0.00003 0.00000 -0.00106 -0.00106 -1.86511 D63 1.25545 0.00001 0.00000 -0.00068 -0.00068 1.25477 D64 2.73691 -0.00006 0.00000 -0.00225 -0.00225 2.73466 D65 -0.42678 -0.00002 0.00000 -0.00187 -0.00187 -0.42865 D66 0.07465 -0.00001 0.00000 -0.00020 -0.00020 0.07445 D67 -3.08903 0.00003 0.00000 0.00018 0.00018 -3.08885 D68 1.86404 0.00003 0.00000 0.00107 0.00107 1.86511 D69 -1.25546 -0.00001 0.00000 0.00069 0.00069 -1.25477 D70 -0.07466 0.00001 0.00000 0.00020 0.00020 -0.07446 D71 3.08902 -0.00003 0.00000 -0.00018 -0.00018 3.08885 D72 -2.73692 0.00006 0.00000 0.00226 0.00226 -2.73466 D73 0.42677 0.00002 0.00000 0.00188 0.00188 0.42865 D74 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D75 2.19290 0.00000 0.00000 -0.00036 -0.00036 2.19253 D76 -2.06214 -0.00001 0.00000 -0.00042 -0.00042 -2.06256 D77 -2.19288 0.00000 0.00000 0.00034 0.00034 -2.19253 D78 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D79 2.02816 -0.00001 0.00000 -0.00006 -0.00006 2.02809 D80 2.06216 0.00001 0.00000 0.00039 0.00039 2.06256 D81 -2.02814 0.00001 0.00000 0.00004 0.00004 -2.02810 D82 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D83 -0.12267 0.00001 0.00000 0.00033 0.00033 -0.12234 D84 3.03865 -0.00002 0.00000 -0.00001 -0.00001 3.03863 D85 0.12267 -0.00001 0.00000 -0.00033 -0.00033 0.12234 D86 -3.03864 0.00002 0.00000 0.00001 0.00001 -3.03863 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.006808 0.001800 NO RMS Displacement 0.001413 0.001200 NO Predicted change in Energy=-1.444605D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330838 -0.701620 -0.657439 2 6 0 -1.390581 -1.367231 0.122894 3 6 0 -1.390468 1.367319 0.122964 4 6 0 -2.330780 0.701826 -0.657402 5 1 0 -2.885509 -1.239634 -1.422942 6 1 0 -2.885407 1.239925 -1.422877 7 6 0 0.406236 -0.698958 -1.130830 8 1 0 0.101108 -1.339668 -1.945128 9 6 0 0.406289 0.698969 -1.130797 10 1 0 0.101210 1.339741 -1.945064 11 1 0 -1.266803 2.442437 0.016091 12 1 0 -1.267004 -2.442354 0.015965 13 6 0 -0.984607 0.779180 1.458319 14 1 0 -0.022159 1.183149 1.784401 15 1 0 -1.716628 1.140617 2.192473 16 6 0 -0.984671 -0.779195 1.458279 17 1 0 -0.022256 -1.183260 1.784339 18 1 0 -1.716722 -1.140609 2.192415 19 6 0 1.498709 -1.138644 -0.235361 20 6 0 1.498797 1.138529 -0.235308 21 8 0 2.061566 -0.000093 0.354025 22 8 0 1.895121 -2.242763 0.027211 23 8 0 1.895296 2.242605 0.027313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391416 0.000000 3 C 2.402880 2.734550 0.000000 4 C 1.403446 2.402880 1.391417 0.000000 5 H 1.087710 2.154228 3.379523 2.159407 0.000000 6 H 2.159407 3.379523 2.154228 1.087710 2.479559 7 C 2.777711 2.290626 3.011585 3.110882 3.348618 8 H 2.824820 2.550022 3.718814 3.426370 3.033573 9 C 3.110881 3.011589 2.290621 2.777708 3.831379 10 H 3.426367 3.718816 2.550020 2.824816 3.980738 11 H 3.386873 3.813175 1.087471 2.148341 4.271846 12 H 2.148341 1.087471 3.813174 3.386873 2.477205 13 C 2.912308 2.560323 1.514531 2.508873 3.998837 14 H 3.852912 3.337308 2.160222 3.394673 4.935149 15 H 3.448636 3.267838 2.107283 2.948137 4.483648 16 C 2.508873 1.514531 2.560324 2.912308 3.482330 17 H 3.394673 2.160222 3.337308 3.852912 4.299772 18 H 2.948138 2.107283 3.267839 3.448636 3.800878 19 C 3.877443 2.920376 3.841301 4.269711 4.543337 20 C 4.269713 3.841308 2.920370 3.877440 5.127209 21 O 4.561624 3.720189 3.720181 4.561620 5.400706 22 O 4.550011 3.401698 4.882311 5.195916 5.095452 23 O 5.195917 4.882320 3.401694 4.550006 6.089772 6 7 8 9 10 6 H 0.000000 7 C 3.831380 0.000000 8 H 3.980743 1.080136 0.000000 9 C 3.348613 1.397927 2.216374 0.000000 10 H 3.033566 2.216373 2.679409 1.080136 0.000000 11 H 2.477205 3.739365 4.474582 2.674747 2.633160 12 H 4.271846 2.674753 2.633160 3.739369 4.474582 13 C 3.482330 3.289837 4.153522 2.940161 3.616109 14 H 4.299773 3.496344 4.504352 2.986030 3.734789 15 H 3.800877 4.351429 5.155165 3.968117 4.523649 16 C 3.998838 2.940161 3.616107 3.289841 4.153525 17 H 4.935149 2.986029 3.734784 3.496349 4.504357 18 H 4.483649 3.968119 4.523648 4.351432 5.155167 19 C 5.127208 1.479420 2.217432 2.317759 3.319410 20 C 4.543330 2.317759 3.319410 1.479421 2.217432 21 O 5.400701 2.330949 3.305142 2.330949 3.305142 22 O 6.089772 2.437452 2.814993 3.494480 4.465683 23 O 5.095444 3.494480 4.465682 2.437452 2.814993 11 12 13 14 15 11 H 0.000000 12 H 4.884791 0.000000 13 C 2.219478 3.540962 0.000000 14 H 2.502372 4.221525 1.093539 0.000000 15 H 2.575600 4.216282 1.097941 1.743433 0.000000 16 C 3.540963 2.219477 1.558375 2.209882 2.181852 17 H 4.221526 2.502371 2.209882 2.366409 2.904802 18 H 4.216282 2.575601 2.181852 2.904802 2.281226 19 C 4.531603 3.067897 3.565594 3.432666 4.629018 20 C 3.067886 4.531613 3.027343 2.528739 4.029031 21 O 4.142245 4.142258 3.332552 2.790689 4.353833 22 O 5.652344 3.168438 4.412828 4.301227 5.401885 23 O 3.168427 5.652355 3.533162 2.808280 4.352964 16 17 18 19 20 16 C 0.000000 17 H 1.093539 0.000000 18 H 1.097941 1.743433 0.000000 19 C 3.027342 2.528738 4.029032 0.000000 20 C 3.565602 3.432679 4.629026 2.277173 0.000000 21 O 3.332558 2.790699 4.353840 1.400172 1.400172 22 O 3.533157 2.808271 4.352961 1.202151 3.414546 23 O 4.412839 4.301244 5.401896 3.414546 1.202151 21 22 23 21 O 0.000000 22 O 2.272462 0.000000 23 O 2.272462 4.485369 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.333113 0.701713 -0.700957 2 6 0 1.410378 1.367273 0.100060 3 6 0 1.410364 -1.367277 0.100070 4 6 0 2.333106 -0.701733 -0.700952 5 1 0 2.870644 1.239764 -1.478566 6 1 0 2.870632 -1.239795 -1.478557 7 6 0 -0.413791 0.698962 -1.113503 8 1 0 -0.126827 1.339701 -1.934356 9 6 0 -0.413793 -0.698965 -1.113501 10 1 0 -0.126832 -1.339708 -1.934352 11 1 0 1.284397 -2.442398 -0.004057 12 1 0 1.284420 2.442393 -0.004076 13 6 0 1.034210 -0.779183 1.444115 14 1 0 0.079248 -1.183194 1.791462 15 1 0 1.782353 -1.140610 2.161838 16 6 0 1.034218 0.779192 1.444110 17 1 0 0.079260 1.183215 1.791452 18 1 0 1.782364 1.140617 2.161831 19 6 0 -1.486142 1.138589 -0.194005 20 6 0 -1.486148 -1.138584 -0.194003 21 8 0 -2.035743 0.000004 0.407698 22 8 0 -1.876670 2.242688 0.077323 23 8 0 -1.876682 -2.242681 0.077326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958794 0.8577874 0.6606989 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1897646646 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\SDATS_exo_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000331 -0.000003 Ang= -0.04 deg. 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(RB3LYP) = -612.679310889 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0092 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 0.000010408 -0.000008694 -0.000004732 2 6 -0.000010690 0.000000017 -0.000003861 3 6 -0.000010725 -0.000000013 -0.000003857 4 6 0.000010412 0.000008682 -0.000004741 5 1 0.000004310 0.000003445 0.000003633 6 1 0.000004303 -0.000003445 0.000003636 7 6 0.000006300 0.000019147 -0.000005024 8 1 -0.000002468 0.000004333 0.000011489 9 6 0.000006348 -0.000019186 -0.000004985 10 1 -0.000002470 -0.000004328 0.000011486 11 1 0.000003700 -0.000007417 -0.000003287 12 1 0.000003707 0.000007418 -0.000003298 13 6 0.000002600 0.000009078 0.000012818 14 1 -0.000017186 -0.000003011 0.000002005 15 1 -0.000003358 -0.000005653 -0.000008293 16 6 0.000002568 -0.000009021 0.000012784 17 1 -0.000017149 0.000002998 0.000002028 18 1 -0.000003366 0.000005658 -0.000008309 19 6 0.000004302 -0.000016591 0.000004997 20 6 0.000004277 0.000016582 0.000005001 21 8 0.000002340 -0.000000019 -0.000008426 22 8 0.000000918 0.000011281 -0.000005545 23 8 0.000000919 -0.000011262 -0.000005518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019186 RMS 0.000008050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022345 RMS 0.000006805 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 --- -0.02103 0.00203 0.00420 0.00581 0.01180 Eigenvalues --- 0.01475 0.01501 0.01656 0.01698 0.01785 Eigenvalues --- 0.02150 0.02398 0.02658 0.03080 0.03246 Eigenvalues --- 0.03492 0.04094 0.04137 0.04258 0.04405 Eigenvalues --- 0.04487 0.04773 0.05166 0.05268 0.06245 Eigenvalues --- 0.06876 0.07286 0.07306 0.08266 0.09077 Eigenvalues --- 0.09926 0.11307 0.11662 0.12112 0.12189 Eigenvalues --- 0.13727 0.14504 0.17699 0.19658 0.23691 Eigenvalues --- 0.24169 0.24988 0.25722 0.27280 0.27728 Eigenvalues --- 0.29290 0.34112 0.35312 0.35566 0.36102 Eigenvalues --- 0.37302 0.37538 0.38742 0.38759 0.38835 Eigenvalues --- 0.38940 0.41350 0.41407 0.45525 0.46228 Eigenvalues --- 0.47810 0.97428 0.98319 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D33 D58 1 0.55019 0.55012 -0.15027 0.15024 -0.14701 D60 D20 D46 D6 D34 1 0.14694 0.14212 -0.14199 -0.13536 0.13533 RFO step: Lambda0=3.402627312D-10 Lambda=-6.08143195D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020955 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62940 -0.00002 0.00000 -0.00002 -0.00002 2.62937 R2 2.65213 -0.00001 0.00000 0.00001 0.00001 2.65214 R3 2.05547 -0.00001 0.00000 -0.00002 -0.00002 2.05546 R4 4.32866 0.00001 0.00000 -0.00002 -0.00002 4.32864 R5 2.05502 -0.00001 0.00000 -0.00002 -0.00002 2.05501 R6 2.86205 0.00000 0.00000 0.00000 0.00000 2.86204 R7 2.62940 -0.00002 0.00000 -0.00002 -0.00002 2.62937 R8 4.32865 0.00001 0.00000 -0.00002 -0.00002 4.32863 R9 2.05502 -0.00001 0.00000 -0.00002 -0.00002 2.05501 R10 2.86205 0.00000 0.00000 0.00000 0.00000 2.86205 R11 2.05547 -0.00001 0.00000 -0.00002 -0.00002 2.05546 R12 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04114 R13 2.64170 -0.00001 0.00000 -0.00004 -0.00004 2.64166 R14 2.79570 0.00000 0.00000 0.00001 0.00001 2.79571 R15 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04114 R16 2.79570 0.00000 0.00000 0.00001 0.00001 2.79571 R17 2.06649 -0.00001 0.00000 -0.00002 -0.00002 2.06647 R18 2.07481 -0.00001 0.00000 -0.00002 -0.00002 2.07479 R19 2.94490 0.00000 0.00000 0.00001 0.00001 2.94491 R20 2.06649 -0.00001 0.00000 -0.00002 -0.00002 2.06647 R21 2.07481 -0.00001 0.00000 -0.00002 -0.00002 2.07479 R22 2.64594 0.00000 0.00000 0.00000 0.00000 2.64595 R23 2.27174 -0.00001 0.00000 -0.00002 -0.00002 2.27172 R24 2.64594 0.00000 0.00000 0.00000 0.00000 2.64595 R25 2.27174 -0.00001 0.00000 -0.00001 -0.00001 2.27172 A1 2.06955 0.00000 0.00000 0.00000 0.00000 2.06954 A2 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A3 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A4 1.65446 -0.00002 0.00000 -0.00008 -0.00008 1.65437 A5 2.08815 0.00000 0.00000 0.00001 0.00001 2.08816 A6 2.08272 0.00000 0.00000 -0.00001 -0.00001 2.08272 A7 1.71679 0.00000 0.00000 -0.00004 -0.00004 1.71675 A8 1.73056 0.00002 0.00000 0.00011 0.00011 1.73066 A9 2.02650 0.00000 0.00000 0.00001 0.00001 2.02651 A10 1.65446 -0.00002 0.00000 -0.00008 -0.00008 1.65438 A11 2.08815 0.00000 0.00000 0.00001 0.00001 2.08816 A12 2.08272 0.00000 0.00000 -0.00001 -0.00001 2.08272 A13 1.71679 0.00000 0.00000 -0.00004 -0.00004 1.71674 A14 1.73056 0.00002 0.00000 0.00011 0.00011 1.73067 A15 2.02650 0.00000 0.00000 0.00001 0.00001 2.02651 A16 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A17 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A18 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A19 1.58877 -0.00001 0.00000 -0.00017 -0.00017 1.58860 A20 1.86686 0.00000 0.00000 0.00000 0.00000 1.86687 A21 1.73276 0.00002 0.00000 0.00025 0.00025 1.73301 A22 2.20583 0.00000 0.00000 -0.00003 -0.00003 2.20580 A23 2.08131 -0.00001 0.00000 -0.00001 -0.00001 2.08130 A24 1.87251 0.00000 0.00000 0.00001 0.00001 1.87252 A25 1.86686 0.00000 0.00000 0.00000 0.00000 1.86687 A26 1.58878 -0.00001 0.00000 -0.00017 -0.00017 1.58860 A27 1.73276 0.00002 0.00000 0.00025 0.00025 1.73301 A28 2.20583 0.00000 0.00000 -0.00003 -0.00003 2.20580 A29 1.87251 0.00000 0.00000 0.00001 0.00001 1.87252 A30 2.08131 -0.00001 0.00000 -0.00001 -0.00001 2.08130 A31 1.93404 0.00000 0.00000 0.00002 0.00002 1.93406 A32 1.85777 0.00000 0.00000 -0.00003 -0.00003 1.85775 A33 1.96958 0.00000 0.00000 -0.00001 -0.00001 1.96957 A34 1.83983 0.00000 0.00000 0.00003 0.00003 1.83986 A35 1.94922 0.00000 0.00000 0.00001 0.00001 1.94923 A36 1.90624 0.00000 0.00000 -0.00003 -0.00003 1.90621 A37 1.96958 0.00000 0.00000 0.00000 0.00000 1.96957 A38 1.93404 0.00000 0.00000 0.00002 0.00002 1.93406 A39 1.85777 0.00000 0.00000 -0.00003 -0.00003 1.85775 A40 1.94922 0.00000 0.00000 0.00001 0.00001 1.94924 A41 1.90624 0.00000 0.00000 -0.00003 -0.00003 1.90621 A42 1.83983 0.00000 0.00000 0.00003 0.00003 1.83986 A43 1.88595 0.00000 0.00000 -0.00001 -0.00001 1.88594 A44 2.27664 0.00000 0.00000 0.00000 0.00000 2.27664 A45 2.12039 0.00000 0.00000 0.00001 0.00001 2.12040 A46 1.88595 0.00000 0.00000 -0.00001 -0.00001 1.88594 A47 2.27664 0.00000 0.00000 0.00000 0.00000 2.27664 A48 2.12039 0.00000 0.00000 0.00001 0.00001 2.12040 A49 1.89918 0.00000 0.00000 0.00001 0.00001 1.89919 D1 -1.18200 -0.00001 0.00000 -0.00005 -0.00005 -1.18205 D2 -2.97019 0.00000 0.00000 0.00005 0.00005 -2.97014 D3 0.62111 0.00001 0.00000 0.00002 0.00002 0.62114 D4 1.70717 -0.00001 0.00000 -0.00004 -0.00004 1.70712 D5 -0.08102 0.00000 0.00000 0.00005 0.00005 -0.08097 D6 -2.77290 0.00001 0.00000 0.00003 0.00003 -2.77287 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.89054 0.00000 0.00000 0.00001 0.00001 2.89054 D9 -2.89053 0.00000 0.00000 -0.00001 -0.00001 -2.89054 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.23168 0.00000 0.00000 0.00013 0.00013 -1.23155 D12 1.01523 0.00000 0.00000 0.00004 0.00004 1.01527 D13 2.95927 0.00001 0.00000 0.00015 0.00015 2.95942 D14 0.87894 0.00000 0.00000 0.00012 0.00012 0.87906 D15 3.12585 0.00000 0.00000 0.00002 0.00002 3.12588 D16 -1.21329 0.00000 0.00000 0.00014 0.00014 -1.21316 D17 2.94386 0.00001 0.00000 0.00014 0.00014 2.94399 D18 -1.09241 0.00001 0.00000 0.00004 0.00004 -1.09237 D19 0.85163 0.00001 0.00000 0.00016 0.00016 0.85178 D20 -0.58784 0.00000 0.00000 -0.00002 -0.00002 -0.58786 D21 -2.78854 0.00000 0.00000 -0.00005 -0.00005 -2.78859 D22 1.50286 0.00000 0.00000 -0.00008 -0.00008 1.50279 D23 1.17170 -0.00001 0.00000 -0.00006 -0.00006 1.17165 D24 -1.02900 -0.00001 0.00000 -0.00008 -0.00008 -1.02908 D25 -3.02078 -0.00001 0.00000 -0.00011 -0.00011 -3.02089 D26 2.98803 0.00000 0.00000 -0.00004 -0.00004 2.98798 D27 0.78733 0.00000 0.00000 -0.00007 -0.00007 0.78725 D28 -1.20445 0.00000 0.00000 -0.00010 -0.00010 -1.20456 D29 1.18200 0.00001 0.00000 0.00005 0.00005 1.18205 D30 -1.70717 0.00001 0.00000 0.00004 0.00004 -1.70712 D31 2.97019 0.00000 0.00000 -0.00005 -0.00005 2.97014 D32 0.08102 0.00000 0.00000 -0.00005 -0.00005 0.08097 D33 -0.62112 -0.00001 0.00000 -0.00002 -0.00002 -0.62114 D34 2.77290 -0.00001 0.00000 -0.00003 -0.00003 2.77287 D35 -1.01524 0.00000 0.00000 -0.00003 -0.00003 -1.01527 D36 1.23168 0.00000 0.00000 -0.00013 -0.00013 1.23155 D37 -2.95928 -0.00001 0.00000 -0.00014 -0.00014 -2.95942 D38 -3.12586 0.00000 0.00000 -0.00002 -0.00002 -3.12588 D39 -0.87894 0.00000 0.00000 -0.00011 -0.00011 -0.87905 D40 1.21329 0.00000 0.00000 -0.00013 -0.00013 1.21316 D41 1.09241 -0.00001 0.00000 -0.00004 -0.00004 1.09237 D42 -2.94386 -0.00001 0.00000 -0.00013 -0.00013 -2.94399 D43 -0.85163 -0.00001 0.00000 -0.00015 -0.00015 -0.85178 D44 2.78854 0.00000 0.00000 0.00005 0.00005 2.78859 D45 -1.50286 0.00000 0.00000 0.00008 0.00008 -1.50278 D46 0.58784 0.00000 0.00000 0.00002 0.00002 0.58787 D47 1.02900 0.00001 0.00000 0.00009 0.00009 1.02908 D48 3.02078 0.00001 0.00000 0.00012 0.00012 3.02090 D49 -1.17171 0.00001 0.00000 0.00006 0.00006 -1.17164 D50 -0.78733 0.00000 0.00000 0.00008 0.00008 -0.78725 D51 1.20445 0.00000 0.00000 0.00011 0.00011 1.20456 D52 -2.98803 0.00000 0.00000 0.00005 0.00005 -2.98798 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.82152 0.00001 0.00000 0.00023 0.00023 -1.82129 D55 1.84575 0.00002 0.00000 0.00029 0.00029 1.84604 D56 1.82153 -0.00001 0.00000 -0.00024 -0.00024 1.82128 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.61591 0.00001 0.00000 0.00005 0.00005 -2.61586 D59 -1.84574 -0.00002 0.00000 -0.00029 -0.00029 -1.84604 D60 2.61591 -0.00001 0.00000 -0.00005 -0.00005 2.61586 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.86511 -0.00001 0.00000 -0.00014 -0.00014 -1.86525 D63 1.25477 0.00000 0.00000 -0.00003 -0.00003 1.25474 D64 2.73466 0.00000 0.00000 -0.00009 -0.00009 2.73457 D65 -0.42865 0.00000 0.00000 0.00002 0.00002 -0.42863 D66 0.07445 0.00000 0.00000 -0.00004 -0.00004 0.07442 D67 -3.08885 0.00001 0.00000 0.00007 0.00007 -3.08878 D68 1.86511 0.00001 0.00000 0.00015 0.00015 1.86525 D69 -1.25477 0.00000 0.00000 0.00004 0.00004 -1.25474 D70 -0.07446 0.00000 0.00000 0.00004 0.00004 -0.07442 D71 3.08885 -0.00001 0.00000 -0.00007 -0.00007 3.08878 D72 -2.73466 0.00000 0.00000 0.00009 0.00009 -2.73457 D73 0.42865 0.00000 0.00000 -0.00002 -0.00002 0.42863 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.19253 0.00000 0.00000 0.00003 0.00003 2.19256 D76 -2.06256 0.00000 0.00000 0.00005 0.00005 -2.06250 D77 -2.19253 0.00000 0.00000 -0.00004 -0.00004 -2.19257 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.02809 0.00000 0.00000 0.00002 0.00002 2.02811 D80 2.06256 0.00000 0.00000 -0.00006 -0.00006 2.06250 D81 -2.02810 0.00000 0.00000 -0.00003 -0.00003 -2.02812 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -0.12234 0.00000 0.00000 0.00006 0.00006 -0.12228 D84 3.03863 0.00000 0.00000 -0.00004 -0.00004 3.03859 D85 0.12234 0.00000 0.00000 -0.00006 -0.00006 0.12228 D86 -3.03863 0.00000 0.00000 0.00004 0.00004 -3.03859 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000808 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-3.023704D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3914 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4034 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2906 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5145 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3914 -DE/DX = 0.0 ! ! R8 R(3,9) 2.2906 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5145 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0877 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0801 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3979 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4794 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0801 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4794 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0979 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5584 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0935 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0979 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4002 -DE/DX = 0.0 ! ! R23 R(19,22) 1.2022 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4002 -DE/DX = 0.0 ! ! R25 R(20,23) 1.2022 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5762 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1769 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.6479 -DE/DX = 0.0 ! ! A4 A(1,2,7) 94.7935 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.6423 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.3313 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.3646 -DE/DX = 0.0 ! ! A8 A(7,2,16) 99.1536 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.11 -DE/DX = 0.0 ! ! A10 A(4,3,9) 94.7935 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.6423 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.3313 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.3646 -DE/DX = 0.0 ! ! A14 A(9,3,13) 99.1538 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.11 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5762 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.6479 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1769 -DE/DX = 0.0 ! ! A19 A(2,7,8) 91.03 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.9633 -DE/DX = 0.0 ! ! A21 A(2,7,19) 99.2799 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.3847 -DE/DX = 0.0 ! ! A23 A(8,7,19) 119.2503 -DE/DX = 0.0 ! ! A24 A(9,7,19) 107.2871 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.9634 -DE/DX = 0.0 ! ! A26 A(3,9,10) 91.0302 -DE/DX = 0.0 ! ! A27 A(3,9,20) 99.2798 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.3847 -DE/DX = 0.0 ! ! A29 A(7,9,20) 107.287 -DE/DX = 0.0 ! ! A30 A(10,9,20) 119.2503 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.8125 -DE/DX = 0.0 ! ! A32 A(3,13,15) 106.4426 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8486 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.4144 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6822 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2193 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8486 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.8125 -DE/DX = 0.0 ! ! A39 A(2,16,18) 106.4427 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.6822 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.2193 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.4144 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.0572 -DE/DX = 0.0 ! ! A44 A(7,19,22) 130.4418 -DE/DX = 0.0 ! ! A45 A(21,19,22) 121.4895 -DE/DX = 0.0 ! ! A46 A(9,20,21) 108.0572 -DE/DX = 0.0 ! ! A47 A(9,20,23) 130.4418 -DE/DX = 0.0 ! ! A48 A(21,20,23) 121.4895 -DE/DX = 0.0 ! ! A49 A(19,21,20) 108.8148 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -67.7236 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -170.1793 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 35.5872 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 97.8135 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -4.6421 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -158.8756 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.6155 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.6154 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -70.5703 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 58.1685 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 169.5538 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 50.3594 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.0983 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -69.5165 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 168.6705 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.5907 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 48.7946 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -33.6808 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -159.7716 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 86.1077 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 67.1337 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -58.9572 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -173.0778 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 171.2014 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.1105 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.0101 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 67.7238 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -97.8134 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 170.1794 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 4.6423 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -35.5873 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 158.8756 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -58.169 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 70.5699 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -169.5542 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.0987 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -50.3598 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 69.5161 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.5903 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -168.6708 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -48.7949 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 159.7717 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -86.1077 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 33.6808 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 58.9571 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 173.0778 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -67.1338 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.1106 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.0101 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -171.2015 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0002 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -104.3655 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 105.7537 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 104.3657 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -149.8808 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -105.7533 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 149.8809 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0001 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -106.8629 -DE/DX = 0.0 ! ! D63 D(2,7,19,22) 71.893 -DE/DX = 0.0 ! ! D64 D(8,7,19,21) 156.6844 -DE/DX = 0.0 ! ! D65 D(8,7,19,22) -24.5597 -DE/DX = 0.0 ! ! D66 D(9,7,19,21) 4.2659 -DE/DX = 0.0 ! ! D67 D(9,7,19,22) -176.9782 -DE/DX = 0.0 ! ! D68 D(3,9,20,21) 106.8627 -DE/DX = 0.0 ! ! D69 D(3,9,20,23) -71.8932 -DE/DX = 0.0 ! ! D70 D(7,9,20,21) -4.2661 -DE/DX = 0.0 ! ! D71 D(7,9,20,23) 176.978 -DE/DX = 0.0 ! ! D72 D(10,9,20,21) -156.6844 -DE/DX = 0.0 ! ! D73 D(10,9,20,23) 24.5597 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 125.6229 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -118.1758 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -125.623 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) -0.0001 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.2012 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 118.1758 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.2013 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0 -DE/DX = 0.0 ! ! D83 D(7,19,21,20) -7.0096 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) 174.1007 -DE/DX = 0.0 ! ! D85 D(9,20,21,19) 7.0097 -DE/DX = 0.0 ! ! D86 D(23,20,21,19) -174.1007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330838 -0.701620 -0.657439 2 6 0 -1.390581 -1.367231 0.122894 3 6 0 -1.390468 1.367319 0.122964 4 6 0 -2.330780 0.701826 -0.657402 5 1 0 -2.885509 -1.239634 -1.422942 6 1 0 -2.885407 1.239925 -1.422877 7 6 0 0.406236 -0.698958 -1.130830 8 1 0 0.101108 -1.339668 -1.945128 9 6 0 0.406289 0.698969 -1.130797 10 1 0 0.101210 1.339741 -1.945064 11 1 0 -1.266803 2.442437 0.016091 12 1 0 -1.267004 -2.442354 0.015965 13 6 0 -0.984607 0.779180 1.458319 14 1 0 -0.022159 1.183149 1.784401 15 1 0 -1.716628 1.140617 2.192473 16 6 0 -0.984671 -0.779195 1.458279 17 1 0 -0.022256 -1.183260 1.784339 18 1 0 -1.716722 -1.140609 2.192415 19 6 0 1.498709 -1.138644 -0.235361 20 6 0 1.498797 1.138529 -0.235308 21 8 0 2.061566 -0.000093 0.354025 22 8 0 1.895121 -2.242763 0.027211 23 8 0 1.895296 2.242605 0.027313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391416 0.000000 3 C 2.402880 2.734550 0.000000 4 C 1.403446 2.402880 1.391417 0.000000 5 H 1.087710 2.154228 3.379523 2.159407 0.000000 6 H 2.159407 3.379523 2.154228 1.087710 2.479559 7 C 2.777711 2.290626 3.011585 3.110882 3.348618 8 H 2.824820 2.550022 3.718814 3.426370 3.033573 9 C 3.110881 3.011589 2.290621 2.777708 3.831379 10 H 3.426367 3.718816 2.550020 2.824816 3.980738 11 H 3.386873 3.813175 1.087471 2.148341 4.271846 12 H 2.148341 1.087471 3.813174 3.386873 2.477205 13 C 2.912308 2.560323 1.514531 2.508873 3.998837 14 H 3.852912 3.337308 2.160222 3.394673 4.935149 15 H 3.448636 3.267838 2.107283 2.948137 4.483648 16 C 2.508873 1.514531 2.560324 2.912308 3.482330 17 H 3.394673 2.160222 3.337308 3.852912 4.299772 18 H 2.948138 2.107283 3.267839 3.448636 3.800878 19 C 3.877443 2.920376 3.841301 4.269711 4.543337 20 C 4.269713 3.841308 2.920370 3.877440 5.127209 21 O 4.561624 3.720189 3.720181 4.561620 5.400706 22 O 4.550011 3.401698 4.882311 5.195916 5.095452 23 O 5.195917 4.882320 3.401694 4.550006 6.089772 6 7 8 9 10 6 H 0.000000 7 C 3.831380 0.000000 8 H 3.980743 1.080136 0.000000 9 C 3.348613 1.397927 2.216374 0.000000 10 H 3.033566 2.216373 2.679409 1.080136 0.000000 11 H 2.477205 3.739365 4.474582 2.674747 2.633160 12 H 4.271846 2.674753 2.633160 3.739369 4.474582 13 C 3.482330 3.289837 4.153522 2.940161 3.616109 14 H 4.299773 3.496344 4.504352 2.986030 3.734789 15 H 3.800877 4.351429 5.155165 3.968117 4.523649 16 C 3.998838 2.940161 3.616107 3.289841 4.153525 17 H 4.935149 2.986029 3.734784 3.496349 4.504357 18 H 4.483649 3.968119 4.523648 4.351432 5.155167 19 C 5.127208 1.479420 2.217432 2.317759 3.319410 20 C 4.543330 2.317759 3.319410 1.479421 2.217432 21 O 5.400701 2.330949 3.305142 2.330949 3.305142 22 O 6.089772 2.437452 2.814993 3.494480 4.465683 23 O 5.095444 3.494480 4.465682 2.437452 2.814993 11 12 13 14 15 11 H 0.000000 12 H 4.884791 0.000000 13 C 2.219478 3.540962 0.000000 14 H 2.502372 4.221525 1.093539 0.000000 15 H 2.575600 4.216282 1.097941 1.743433 0.000000 16 C 3.540963 2.219477 1.558375 2.209882 2.181852 17 H 4.221526 2.502371 2.209882 2.366409 2.904802 18 H 4.216282 2.575601 2.181852 2.904802 2.281226 19 C 4.531603 3.067897 3.565594 3.432666 4.629018 20 C 3.067886 4.531613 3.027343 2.528739 4.029031 21 O 4.142245 4.142258 3.332552 2.790689 4.353833 22 O 5.652344 3.168438 4.412828 4.301227 5.401885 23 O 3.168427 5.652355 3.533162 2.808280 4.352964 16 17 18 19 20 16 C 0.000000 17 H 1.093539 0.000000 18 H 1.097941 1.743433 0.000000 19 C 3.027342 2.528738 4.029032 0.000000 20 C 3.565602 3.432679 4.629026 2.277173 0.000000 21 O 3.332558 2.790699 4.353840 1.400172 1.400172 22 O 3.533157 2.808271 4.352961 1.202151 3.414546 23 O 4.412839 4.301244 5.401896 3.414546 1.202151 21 22 23 21 O 0.000000 22 O 2.272462 0.000000 23 O 2.272462 4.485369 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.333113 0.701713 -0.700957 2 6 0 1.410378 1.367273 0.100060 3 6 0 1.410364 -1.367277 0.100070 4 6 0 2.333106 -0.701733 -0.700952 5 1 0 2.870644 1.239764 -1.478566 6 1 0 2.870632 -1.239795 -1.478557 7 6 0 -0.413791 0.698962 -1.113503 8 1 0 -0.126827 1.339701 -1.934356 9 6 0 -0.413793 -0.698965 -1.113501 10 1 0 -0.126832 -1.339708 -1.934352 11 1 0 1.284397 -2.442398 -0.004057 12 1 0 1.284420 2.442393 -0.004076 13 6 0 1.034210 -0.779183 1.444115 14 1 0 0.079248 -1.183194 1.791462 15 1 0 1.782353 -1.140610 2.161838 16 6 0 1.034218 0.779192 1.444110 17 1 0 0.079260 1.183215 1.791452 18 1 0 1.782364 1.140617 2.161831 19 6 0 -1.486142 1.138589 -0.194005 20 6 0 -1.486148 -1.138584 -0.194003 21 8 0 -2.035743 0.000004 0.407698 22 8 0 -1.876670 2.242688 0.077323 23 8 0 -1.876682 -2.242681 0.077326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958794 0.8577874 0.6606989 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22427 -10.21123 Alpha occ. eigenvalues -- -10.21070 -10.20925 -10.20907 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81605 -0.76801 -0.76793 Alpha occ. eigenvalues -- -0.68535 -0.63850 -0.62133 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53391 -0.50648 -0.50298 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45476 -0.44230 -0.43983 -0.43600 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40829 -0.39233 -0.37149 -0.36850 Alpha occ. eigenvalues -- -0.35456 -0.34491 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05187 0.03439 0.04516 0.07074 Alpha virt. eigenvalues -- 0.09411 0.09949 0.11366 0.12201 0.12367 Alpha virt. eigenvalues -- 0.14891 0.15048 0.17165 0.17419 0.18642 Alpha virt. eigenvalues -- 0.19719 0.21329 0.21439 0.22504 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27933 0.32356 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40198 0.42383 0.44888 0.45767 0.46692 Alpha virt. eigenvalues -- 0.49411 0.51154 0.52322 0.53599 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58962 0.60039 0.60796 Alpha virt. eigenvalues -- 0.61605 0.63703 0.64180 0.64838 0.67738 Alpha virt. eigenvalues -- 0.69908 0.69968 0.73252 0.76276 0.76494 Alpha virt. eigenvalues -- 0.77488 0.79630 0.80062 0.80881 0.82088 Alpha virt. eigenvalues -- 0.82587 0.83831 0.84024 0.85386 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88672 0.89333 0.91080 0.93353 Alpha virt. eigenvalues -- 0.94481 0.97567 0.98519 0.99972 1.00652 Alpha virt. eigenvalues -- 1.03250 1.07042 1.07691 1.10066 1.10350 Alpha virt. eigenvalues -- 1.13324 1.16478 1.17528 1.21528 1.22883 Alpha virt. eigenvalues -- 1.24031 1.27618 1.33208 1.35501 1.38808 Alpha virt. eigenvalues -- 1.38847 1.39705 1.43769 1.47165 1.47354 Alpha virt. eigenvalues -- 1.48143 1.50625 1.51618 1.60110 1.62364 Alpha virt. eigenvalues -- 1.68566 1.70757 1.71616 1.73489 1.76210 Alpha virt. eigenvalues -- 1.77183 1.78514 1.80424 1.80960 1.83292 Alpha virt. eigenvalues -- 1.84640 1.85165 1.85175 1.87088 1.89811 Alpha virt. eigenvalues -- 1.94857 1.95139 1.95989 1.98227 1.98763 Alpha virt. eigenvalues -- 2.04129 2.04616 2.06702 2.09127 2.09854 Alpha virt. eigenvalues -- 2.14599 2.15967 2.22484 2.22933 2.25723 Alpha virt. eigenvalues -- 2.25855 2.28495 2.29267 2.30831 2.36278 Alpha virt. eigenvalues -- 2.36520 2.40348 2.42318 2.44869 2.50043 Alpha virt. eigenvalues -- 2.52772 2.55802 2.58305 2.62665 2.64354 Alpha virt. eigenvalues -- 2.65721 2.65991 2.67470 2.69516 2.70049 Alpha virt. eigenvalues -- 2.72315 2.81566 2.82333 2.90360 2.91249 Alpha virt. eigenvalues -- 2.99704 3.02485 3.09373 3.14509 3.23547 Alpha virt. eigenvalues -- 4.04697 4.11118 4.12101 4.20149 4.28973 Alpha virt. eigenvalues -- 4.29808 4.37612 4.39941 4.48863 4.55242 Alpha virt. eigenvalues -- 4.58706 4.73817 4.97432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899049 0.538841 -0.039099 0.514817 0.370487 -0.047981 2 C 0.538841 4.979777 -0.022524 -0.039099 -0.048884 0.005577 3 C -0.039099 -0.022524 4.979778 0.538841 0.005577 -0.048884 4 C 0.514817 -0.039099 0.538841 4.899050 -0.047981 0.370487 5 H 0.370487 -0.048884 0.005577 -0.047981 0.585941 -0.006811 6 H -0.047981 0.005577 -0.048884 0.370487 -0.006811 0.585941 7 C -0.010263 0.099049 -0.016545 -0.028558 0.000790 -0.000162 8 H -0.004732 -0.010197 0.000914 -0.000017 0.000775 -0.000002 9 C -0.028558 -0.016545 0.099050 -0.010264 -0.000162 0.000790 10 H -0.000017 0.000914 -0.010197 -0.004732 -0.000002 0.000775 11 H 0.006559 0.000205 0.364981 -0.039217 -0.000125 -0.006820 12 H -0.039217 0.364981 0.000205 0.006559 -0.006820 -0.000125 13 C -0.029366 -0.033536 0.381305 -0.031819 -0.000144 0.005150 14 H 0.000809 0.001459 -0.031118 0.003525 0.000013 -0.000168 15 H 0.001708 0.001986 -0.038405 -0.006101 -0.000004 -0.000045 16 C -0.031819 0.381305 -0.033536 -0.029365 0.005150 -0.000144 17 H 0.003525 -0.031118 0.001459 0.000809 -0.000168 0.000013 18 H -0.006101 -0.038405 0.001986 0.001708 -0.000045 -0.000004 19 C 0.000628 -0.001994 -0.000145 0.000411 -0.000021 0.000006 20 C 0.000411 -0.000145 -0.001994 0.000628 0.000006 -0.000021 21 O -0.000002 -0.001347 -0.001347 -0.000002 0.000000 0.000000 22 O 0.000157 -0.000622 0.000013 0.000003 -0.000001 0.000000 23 O 0.000003 0.000013 -0.000622 0.000157 0.000000 -0.000001 7 8 9 10 11 12 1 C -0.010263 -0.004732 -0.028558 -0.000017 0.006559 -0.039217 2 C 0.099049 -0.010197 -0.016545 0.000914 0.000205 0.364981 3 C -0.016545 0.000914 0.099050 -0.010197 0.364981 0.000205 4 C -0.028558 -0.000017 -0.010264 -0.004732 -0.039217 0.006559 5 H 0.000790 0.000775 -0.000162 -0.000002 -0.000125 -0.006820 6 H -0.000162 -0.000002 0.000790 0.000775 -0.006820 -0.000125 7 C 5.385444 0.365868 0.356853 -0.031301 0.001322 -0.011799 8 H 0.365868 0.528272 -0.031301 -0.002775 -0.000033 -0.000683 9 C 0.356853 -0.031301 5.385445 0.365868 -0.011799 0.001322 10 H -0.031301 -0.002775 0.365868 0.528272 -0.000683 -0.000033 11 H 0.001322 -0.000033 -0.011799 -0.000683 0.562642 -0.000003 12 H -0.011799 -0.000683 0.001322 -0.000033 -0.000003 0.562642 13 C -0.009483 0.000096 -0.004656 0.000908 -0.045513 0.004806 14 H 0.000913 -0.000021 -0.008231 0.000148 -0.000897 -0.000129 15 H 0.000118 0.000005 0.001865 -0.000035 -0.000811 -0.000103 16 C -0.004656 0.000908 -0.009483 0.000096 0.004806 -0.045513 17 H -0.008231 0.000148 0.000913 -0.000021 -0.000129 -0.000897 18 H 0.001865 -0.000035 0.000118 0.000005 -0.000103 -0.000811 19 C 0.327334 -0.029698 -0.029122 0.004090 -0.000007 -0.000330 20 C -0.029122 0.004090 0.327333 -0.029699 -0.000330 -0.000007 21 O -0.098222 0.002656 -0.098221 0.002656 0.000042 0.000042 22 O -0.074051 0.000190 0.003832 -0.000034 0.000000 0.002161 23 O 0.003832 -0.000034 -0.074051 0.000190 0.002161 0.000000 13 14 15 16 17 18 1 C -0.029366 0.000809 0.001708 -0.031819 0.003525 -0.006101 2 C -0.033536 0.001459 0.001986 0.381305 -0.031118 -0.038405 3 C 0.381305 -0.031118 -0.038405 -0.033536 0.001459 0.001986 4 C -0.031819 0.003525 -0.006101 -0.029365 0.000809 0.001708 5 H -0.000144 0.000013 -0.000004 0.005150 -0.000168 -0.000045 6 H 0.005150 -0.000168 -0.000045 -0.000144 0.000013 -0.000004 7 C -0.009483 0.000913 0.000118 -0.004656 -0.008231 0.001865 8 H 0.000096 -0.000021 0.000005 0.000908 0.000148 -0.000035 9 C -0.004656 -0.008231 0.001865 -0.009483 0.000913 0.000118 10 H 0.000908 0.000148 -0.000035 0.000096 -0.000021 0.000005 11 H -0.045513 -0.000897 -0.000811 0.004806 -0.000129 -0.000103 12 H 0.004806 -0.000129 -0.000103 -0.045513 -0.000897 -0.000811 13 C 5.081348 0.360070 0.376805 0.321506 -0.026270 -0.032825 14 H 0.360070 0.544427 -0.035934 -0.026270 -0.008527 0.003826 15 H 0.376805 -0.035934 0.572293 -0.032825 0.003826 -0.012209 16 C 0.321506 -0.026270 -0.032825 5.081347 0.360070 0.376805 17 H -0.026270 -0.008527 0.003826 0.360070 0.544427 -0.035935 18 H -0.032825 0.003826 -0.012209 0.376805 -0.035935 0.572293 19 C 0.000599 -0.000193 -0.000058 -0.004079 0.007978 0.000185 20 C -0.004079 0.007978 0.000185 0.000599 -0.000193 -0.000058 21 O 0.001221 -0.000007 0.000040 0.001221 -0.000007 0.000040 22 O 0.000025 -0.000014 -0.000001 -0.003721 0.004260 -0.000021 23 O -0.003721 0.004260 -0.000021 0.000025 -0.000014 -0.000001 19 20 21 22 23 1 C 0.000628 0.000411 -0.000002 0.000157 0.000003 2 C -0.001994 -0.000145 -0.001347 -0.000622 0.000013 3 C -0.000145 -0.001994 -0.001347 0.000013 -0.000622 4 C 0.000411 0.000628 -0.000002 0.000003 0.000157 5 H -0.000021 0.000006 0.000000 -0.000001 0.000000 6 H 0.000006 -0.000021 0.000000 0.000000 -0.000001 7 C 0.327334 -0.029122 -0.098222 -0.074051 0.003832 8 H -0.029698 0.004090 0.002656 0.000190 -0.000034 9 C -0.029122 0.327333 -0.098221 0.003832 -0.074051 10 H 0.004090 -0.029699 0.002656 -0.000034 0.000190 11 H -0.000007 -0.000330 0.000042 0.000000 0.002161 12 H -0.000330 -0.000007 0.000042 0.002161 0.000000 13 C 0.000599 -0.004079 0.001221 0.000025 -0.003721 14 H -0.000193 0.007978 -0.000007 -0.000014 0.004260 15 H -0.000058 0.000185 0.000040 -0.000001 -0.000021 16 C -0.004079 0.000599 0.001221 -0.003721 0.000025 17 H 0.007978 -0.000193 -0.000007 0.004260 -0.000014 18 H 0.000185 -0.000058 0.000040 -0.000021 -0.000001 19 C 4.324182 -0.024529 0.209074 0.590877 -0.000007 20 C -0.024529 4.324183 0.209074 -0.000007 0.590878 21 O 0.209074 0.209074 8.376206 -0.063851 -0.063851 22 O 0.590877 -0.000007 -0.063851 7.998586 -0.000030 23 O -0.000007 0.590878 -0.063851 -0.000030 7.998585 Mulliken charges: 1 1 C -0.099839 2 C -0.129690 3 C -0.129690 4 C -0.099839 5 H 0.142430 6 H 0.142430 7 C -0.220995 8 H 0.175608 9 C -0.220996 10 H 0.175608 11 H 0.163752 12 H 0.163752 13 C -0.312428 14 H 0.184079 15 H 0.167722 16 C -0.312428 17 H 0.184079 18 H 0.167722 19 C 0.624818 20 C 0.624818 21 O -0.475414 22 O -0.457749 23 O -0.457749 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042590 2 C 0.034062 3 C 0.034062 4 C 0.042590 7 C -0.045388 9 C -0.045388 13 C 0.039374 16 C 0.039374 19 C 0.624818 20 C 0.624818 21 O -0.475414 22 O -0.457749 23 O -0.457749 Electronic spatial extent (au): = 1897.7693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3040 Y= 0.0000 Z= -1.6320 Tot= 5.5494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4226 YY= -81.7950 ZZ= -68.4209 XY= 0.0000 XZ= 1.7984 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2098 YY= -4.5821 ZZ= 8.7919 XY= 0.0000 XZ= 1.7984 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6014 YYY= -0.0002 ZZZ= 0.8654 XYY= 26.9223 XXY= 0.0002 XXZ= -10.7889 XZZ= -0.2154 YZZ= 0.0000 YYZ= -4.0874 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.6289 YYYY= -844.9450 ZZZZ= -410.8683 XXXY= -0.0002 XXXZ= -8.2442 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= -4.2110 ZZZY= 0.0000 XXYY= -374.6628 XXZZ= -253.5797 YYZZ= -189.1889 XXYZ= 0.0001 YYXZ= -0.9327 ZZXY= 0.0000 N-N= 8.141897646646D+02 E-N=-3.055732527526D+03 KE= 6.071044204484D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RB3LYP|6-31G(d)|C10H10O3|FV611|13-M ar-2014|0||# opt=(calcfc,ts) freq rb3lyp/6-31g(d) geom=connectivity||S DATS - Exo - Hessian Optimisation - longer bonds - DFT||0,1|C,-2.33083 77583,-0.701620378,-0.6574385621|C,-1.3905810086,-1.3672312309,0.12289 39276|C,-1.3904679005,1.3673188025,0.1229640514|C,-2.330780257,0.70182 567,-0.6574021847|H,-2.8855088077,-1.2396341084,-1.4229416375|H,-2.885 407239,1.2399246036,-1.4228772901|C,0.4062362709,-0.6989578539,-1.1308 302166|H,0.1011076323,-1.3396678028,-1.9451283095|C,0.4062893648,0.698 968915,-1.1307965266|H,0.1012098657,1.3397408938,-1.9450642555|H,-1.26 68033487,2.4424370446,0.0160913284|H,-1.2670038634,-2.4423539058,0.015 9647489|C,-0.9846070744,0.7791796878,1.458319012|H,-0.0221587234,1.183 1487138,1.7844006682|H,-1.7166282475,1.1406169721,2.1924730205|C,-0.98 46714445,-0.7791948861,1.4582790922|H,-0.0222563445,-1.1832603461,1.78 43391344|H,-1.7167219888,-1.1406094297,2.1924150635|C,1.4987088574,-1. 1386441461,-0.2353612961|C,1.4987974346,1.138528869,-0.2353083689|O,2. 0615661832,-0.0000929841,0.3540245628|O,1.8951213523,-2.242763464,0.02 72106392|O,1.8952960651,2.2426053535,0.0273134886||Version=EM64W-G09Re vD.01|State=1-A|HF=-612.6793109|RMSD=9.985e-009|RMSF=8.050e-006|Dipole =-2.1004806,0.000095,-0.5956008|Quadrupole=-3.1844366,-3.406695,6.5911 316,0.000015,-1.1213423,-0.0001884|PG=C01 [X(C10H10O3)]||@ EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 11 minutes 29.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 17:11:58 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\SDATS_exo_hessian_DFT.chk" ------------------------------------------------------- SDATS - Exo - Hessian Optimisation - longer bonds - DFT ------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3308377583,-0.701620378,-0.6574385621 C,0,-1.3905810086,-1.3672312309,0.1228939276 C,0,-1.3904679005,1.3673188025,0.1229640514 C,0,-2.330780257,0.70182567,-0.6574021847 H,0,-2.8855088077,-1.2396341084,-1.4229416375 H,0,-2.885407239,1.2399246036,-1.4228772901 C,0,0.4062362709,-0.6989578539,-1.1308302166 H,0,0.1011076323,-1.3396678028,-1.9451283095 C,0,0.4062893648,0.698968915,-1.1307965266 H,0,0.1012098657,1.3397408938,-1.9450642555 H,0,-1.2668033487,2.4424370446,0.0160913284 H,0,-1.2670038634,-2.4423539058,0.0159647489 C,0,-0.9846070744,0.7791796878,1.458319012 H,0,-0.0221587234,1.1831487138,1.7844006682 H,0,-1.7166282475,1.1406169721,2.1924730205 C,0,-0.9846714445,-0.7791948861,1.4582790922 H,0,-0.0222563445,-1.1832603461,1.7843391344 H,0,-1.7167219888,-1.1406094297,2.1924150635 C,0,1.4987088574,-1.1386441461,-0.2353612961 C,0,1.4987974346,1.138528869,-0.2353083689 O,0,2.0615661832,-0.0000929841,0.3540245628 O,0,1.8951213523,-2.242763464,0.0272106392 O,0,1.8952960651,2.2426053535,0.0273134886 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3914 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4034 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2906 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0875 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5145 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3914 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.2906 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5145 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0801 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3979 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4794 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0801 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4794 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0935 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0979 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5584 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0935 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0979 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4002 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.2022 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.4002 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.2022 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5762 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1769 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.6479 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 94.7935 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.6423 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.3313 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.3646 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 99.1536 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 116.11 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 94.7935 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.6423 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.3313 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.3646 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 99.1538 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 116.11 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5762 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.6479 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1769 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 91.03 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.9633 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 99.2799 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 126.3847 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 119.2503 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 107.2871 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.9634 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 91.0302 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 99.2798 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 126.3847 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 107.287 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 119.2503 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.8125 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 106.4426 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8486 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.4144 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6822 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2193 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8486 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.8125 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 106.4427 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.6822 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.2193 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.4144 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 108.0572 calculate D2E/DX2 analytically ! ! A44 A(7,19,22) 130.4418 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 121.4895 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 108.0572 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 130.4418 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 121.4895 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 108.8148 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -67.7236 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -170.1793 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.5872 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 97.8135 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -4.6421 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -158.8756 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.6155 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.6154 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -70.5703 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 58.1685 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 169.5538 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 50.3594 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.0983 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -69.5165 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 168.6705 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -62.5907 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 48.7946 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.6808 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -159.7716 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.1077 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 67.1337 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -58.9572 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -173.0778 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 171.2014 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.1105 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.0101 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 67.7238 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -97.8134 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 170.1794 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 4.6423 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.5873 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 158.8756 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -58.169 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 70.5699 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -169.5542 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.0987 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -50.3598 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 69.5161 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 62.5903 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -168.6708 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -48.7949 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 159.7717 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.1077 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.6808 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 58.9571 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 173.0778 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -67.1338 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.1106 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.0101 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -171.2015 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0002 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -104.3655 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 105.7537 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 104.3657 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -149.8808 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -105.7533 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 149.8809 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0001 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -106.8629 calculate D2E/DX2 analytically ! ! D63 D(2,7,19,22) 71.893 calculate D2E/DX2 analytically ! ! D64 D(8,7,19,21) 156.6844 calculate D2E/DX2 analytically ! ! D65 D(8,7,19,22) -24.5597 calculate D2E/DX2 analytically ! ! D66 D(9,7,19,21) 4.2659 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,22) -176.9782 calculate D2E/DX2 analytically ! ! D68 D(3,9,20,21) 106.8627 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,23) -71.8932 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,21) -4.2661 calculate D2E/DX2 analytically ! ! D71 D(7,9,20,23) 176.978 calculate D2E/DX2 analytically ! ! D72 D(10,9,20,21) -156.6844 calculate D2E/DX2 analytically ! ! D73 D(10,9,20,23) 24.5597 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) 0.0 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 125.6229 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -118.1758 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -125.623 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) -0.0001 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 116.2012 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 118.1758 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -116.2013 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.0 calculate D2E/DX2 analytically ! ! D83 D(7,19,21,20) -7.0096 calculate D2E/DX2 analytically ! ! D84 D(22,19,21,20) 174.1007 calculate D2E/DX2 analytically ! ! D85 D(9,20,21,19) 7.0097 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,19) -174.1007 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 -2.330838 -0.701620 -0.657439 2 6 0 -1.390581 -1.367231 0.122894 3 6 0 -1.390468 1.367319 0.122964 4 6 0 -2.330780 0.701826 -0.657402 5 1 0 -2.885509 -1.239634 -1.422942 6 1 0 -2.885407 1.239925 -1.422877 7 6 0 0.406236 -0.698958 -1.130830 8 1 0 0.101108 -1.339668 -1.945128 9 6 0 0.406289 0.698969 -1.130797 10 1 0 0.101210 1.339741 -1.945064 11 1 0 -1.266803 2.442437 0.016091 12 1 0 -1.267004 -2.442354 0.015965 13 6 0 -0.984607 0.779180 1.458319 14 1 0 -0.022159 1.183149 1.784401 15 1 0 -1.716628 1.140617 2.192473 16 6 0 -0.984671 -0.779195 1.458279 17 1 0 -0.022256 -1.183260 1.784339 18 1 0 -1.716722 -1.140609 2.192415 19 6 0 1.498709 -1.138644 -0.235361 20 6 0 1.498797 1.138529 -0.235308 21 8 0 2.061566 -0.000093 0.354025 22 8 0 1.895121 -2.242763 0.027211 23 8 0 1.895296 2.242605 0.027313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391416 0.000000 3 C 2.402880 2.734550 0.000000 4 C 1.403446 2.402880 1.391417 0.000000 5 H 1.087710 2.154228 3.379523 2.159407 0.000000 6 H 2.159407 3.379523 2.154228 1.087710 2.479559 7 C 2.777711 2.290626 3.011585 3.110882 3.348618 8 H 2.824820 2.550022 3.718814 3.426370 3.033573 9 C 3.110881 3.011589 2.290621 2.777708 3.831379 10 H 3.426367 3.718816 2.550020 2.824816 3.980738 11 H 3.386873 3.813175 1.087471 2.148341 4.271846 12 H 2.148341 1.087471 3.813174 3.386873 2.477205 13 C 2.912308 2.560323 1.514531 2.508873 3.998837 14 H 3.852912 3.337308 2.160222 3.394673 4.935149 15 H 3.448636 3.267838 2.107283 2.948137 4.483648 16 C 2.508873 1.514531 2.560324 2.912308 3.482330 17 H 3.394673 2.160222 3.337308 3.852912 4.299772 18 H 2.948138 2.107283 3.267839 3.448636 3.800878 19 C 3.877443 2.920376 3.841301 4.269711 4.543337 20 C 4.269713 3.841308 2.920370 3.877440 5.127209 21 O 4.561624 3.720189 3.720181 4.561620 5.400706 22 O 4.550011 3.401698 4.882311 5.195916 5.095452 23 O 5.195917 4.882320 3.401694 4.550006 6.089772 6 7 8 9 10 6 H 0.000000 7 C 3.831380 0.000000 8 H 3.980743 1.080136 0.000000 9 C 3.348613 1.397927 2.216374 0.000000 10 H 3.033566 2.216373 2.679409 1.080136 0.000000 11 H 2.477205 3.739365 4.474582 2.674747 2.633160 12 H 4.271846 2.674753 2.633160 3.739369 4.474582 13 C 3.482330 3.289837 4.153522 2.940161 3.616109 14 H 4.299773 3.496344 4.504352 2.986030 3.734789 15 H 3.800877 4.351429 5.155165 3.968117 4.523649 16 C 3.998838 2.940161 3.616107 3.289841 4.153525 17 H 4.935149 2.986029 3.734784 3.496349 4.504357 18 H 4.483649 3.968119 4.523648 4.351432 5.155167 19 C 5.127208 1.479420 2.217432 2.317759 3.319410 20 C 4.543330 2.317759 3.319410 1.479421 2.217432 21 O 5.400701 2.330949 3.305142 2.330949 3.305142 22 O 6.089772 2.437452 2.814993 3.494480 4.465683 23 O 5.095444 3.494480 4.465682 2.437452 2.814993 11 12 13 14 15 11 H 0.000000 12 H 4.884791 0.000000 13 C 2.219478 3.540962 0.000000 14 H 2.502372 4.221525 1.093539 0.000000 15 H 2.575600 4.216282 1.097941 1.743433 0.000000 16 C 3.540963 2.219477 1.558375 2.209882 2.181852 17 H 4.221526 2.502371 2.209882 2.366409 2.904802 18 H 4.216282 2.575601 2.181852 2.904802 2.281226 19 C 4.531603 3.067897 3.565594 3.432666 4.629018 20 C 3.067886 4.531613 3.027343 2.528739 4.029031 21 O 4.142245 4.142258 3.332552 2.790689 4.353833 22 O 5.652344 3.168438 4.412828 4.301227 5.401885 23 O 3.168427 5.652355 3.533162 2.808280 4.352964 16 17 18 19 20 16 C 0.000000 17 H 1.093539 0.000000 18 H 1.097941 1.743433 0.000000 19 C 3.027342 2.528738 4.029032 0.000000 20 C 3.565602 3.432679 4.629026 2.277173 0.000000 21 O 3.332558 2.790699 4.353840 1.400172 1.400172 22 O 3.533157 2.808271 4.352961 1.202151 3.414546 23 O 4.412839 4.301244 5.401896 3.414546 1.202151 21 22 23 21 O 0.000000 22 O 2.272462 0.000000 23 O 2.272462 4.485369 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.333113 0.701713 -0.700957 2 6 0 1.410378 1.367273 0.100060 3 6 0 1.410364 -1.367277 0.100070 4 6 0 2.333106 -0.701733 -0.700952 5 1 0 2.870644 1.239764 -1.478566 6 1 0 2.870632 -1.239795 -1.478557 7 6 0 -0.413791 0.698962 -1.113503 8 1 0 -0.126827 1.339701 -1.934356 9 6 0 -0.413793 -0.698965 -1.113501 10 1 0 -0.126832 -1.339708 -1.934352 11 1 0 1.284397 -2.442398 -0.004057 12 1 0 1.284420 2.442393 -0.004076 13 6 0 1.034210 -0.779183 1.444115 14 1 0 0.079248 -1.183194 1.791462 15 1 0 1.782353 -1.140610 2.161838 16 6 0 1.034218 0.779192 1.444110 17 1 0 0.079260 1.183215 1.791452 18 1 0 1.782364 1.140617 2.161831 19 6 0 -1.486142 1.138589 -0.194005 20 6 0 -1.486148 -1.138584 -0.194003 21 8 0 -2.035743 0.000004 0.407698 22 8 0 -1.876670 2.242688 0.077323 23 8 0 -1.876682 -2.242681 0.077326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958794 0.8577874 0.6606989 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1897646646 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\SDATS_exo_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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(RB3LYP) = -612.679310889 A.U. after 1 cycles NFock= 1 Conv=0.69D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.63D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.10D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.21D-04. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.23D-12 3.89D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 8.62D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 415 with 72 vectors. Isotropic polarizability for W= 0.000000 111.60 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22427 -10.21123 Alpha occ. eigenvalues -- -10.21070 -10.20925 -10.20907 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81605 -0.76801 -0.76793 Alpha occ. eigenvalues -- -0.68535 -0.63850 -0.62133 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53391 -0.50648 -0.50298 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45476 -0.44230 -0.43983 -0.43600 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40829 -0.39233 -0.37149 -0.36850 Alpha occ. eigenvalues -- -0.35456 -0.34491 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07841 -0.05187 0.03439 0.04516 0.07074 Alpha virt. eigenvalues -- 0.09411 0.09949 0.11366 0.12201 0.12367 Alpha virt. eigenvalues -- 0.14891 0.15048 0.17165 0.17419 0.18642 Alpha virt. eigenvalues -- 0.19719 0.21329 0.21439 0.22504 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27933 0.32356 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40198 0.42383 0.44888 0.45767 0.46692 Alpha virt. eigenvalues -- 0.49411 0.51154 0.52322 0.53599 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58962 0.60039 0.60796 Alpha virt. eigenvalues -- 0.61605 0.63703 0.64180 0.64838 0.67738 Alpha virt. eigenvalues -- 0.69908 0.69968 0.73252 0.76276 0.76494 Alpha virt. eigenvalues -- 0.77488 0.79630 0.80062 0.80881 0.82087 Alpha virt. eigenvalues -- 0.82587 0.83831 0.84024 0.85386 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88672 0.89333 0.91080 0.93353 Alpha virt. eigenvalues -- 0.94481 0.97566 0.98519 0.99972 1.00652 Alpha virt. eigenvalues -- 1.03250 1.07042 1.07691 1.10066 1.10350 Alpha virt. eigenvalues -- 1.13324 1.16478 1.17528 1.21528 1.22883 Alpha virt. eigenvalues -- 1.24031 1.27618 1.33208 1.35501 1.38808 Alpha virt. eigenvalues -- 1.38847 1.39705 1.43769 1.47165 1.47354 Alpha virt. eigenvalues -- 1.48143 1.50625 1.51618 1.60110 1.62364 Alpha virt. eigenvalues -- 1.68566 1.70757 1.71616 1.73489 1.76210 Alpha virt. eigenvalues -- 1.77183 1.78514 1.80424 1.80960 1.83292 Alpha virt. eigenvalues -- 1.84640 1.85165 1.85175 1.87088 1.89811 Alpha virt. eigenvalues -- 1.94857 1.95139 1.95989 1.98227 1.98763 Alpha virt. eigenvalues -- 2.04129 2.04616 2.06702 2.09127 2.09854 Alpha virt. eigenvalues -- 2.14599 2.15967 2.22484 2.22933 2.25723 Alpha virt. eigenvalues -- 2.25855 2.28495 2.29267 2.30831 2.36278 Alpha virt. eigenvalues -- 2.36520 2.40348 2.42318 2.44869 2.50043 Alpha virt. eigenvalues -- 2.52772 2.55802 2.58305 2.62665 2.64354 Alpha virt. eigenvalues -- 2.65721 2.65991 2.67470 2.69516 2.70049 Alpha virt. eigenvalues -- 2.72315 2.81566 2.82333 2.90360 2.91249 Alpha virt. eigenvalues -- 2.99704 3.02485 3.09373 3.14509 3.23547 Alpha virt. eigenvalues -- 4.04697 4.11118 4.12100 4.20149 4.28973 Alpha virt. eigenvalues -- 4.29808 4.37612 4.39941 4.48863 4.55242 Alpha virt. eigenvalues -- 4.58706 4.73817 4.97432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899049 0.538841 -0.039099 0.514817 0.370487 -0.047981 2 C 0.538841 4.979777 -0.022524 -0.039099 -0.048884 0.005577 3 C -0.039099 -0.022524 4.979778 0.538841 0.005577 -0.048884 4 C 0.514817 -0.039099 0.538841 4.899050 -0.047981 0.370487 5 H 0.370487 -0.048884 0.005577 -0.047981 0.585941 -0.006811 6 H -0.047981 0.005577 -0.048884 0.370487 -0.006811 0.585941 7 C -0.010263 0.099049 -0.016545 -0.028558 0.000790 -0.000162 8 H -0.004732 -0.010197 0.000914 -0.000017 0.000775 -0.000002 9 C -0.028558 -0.016545 0.099050 -0.010264 -0.000162 0.000790 10 H -0.000017 0.000914 -0.010197 -0.004732 -0.000002 0.000775 11 H 0.006559 0.000205 0.364981 -0.039217 -0.000125 -0.006820 12 H -0.039217 0.364981 0.000205 0.006559 -0.006820 -0.000125 13 C -0.029366 -0.033536 0.381305 -0.031819 -0.000144 0.005150 14 H 0.000809 0.001459 -0.031118 0.003525 0.000013 -0.000168 15 H 0.001708 0.001986 -0.038405 -0.006101 -0.000004 -0.000045 16 C -0.031819 0.381305 -0.033536 -0.029365 0.005150 -0.000144 17 H 0.003525 -0.031118 0.001459 0.000809 -0.000168 0.000013 18 H -0.006101 -0.038405 0.001986 0.001708 -0.000045 -0.000004 19 C 0.000628 -0.001994 -0.000145 0.000411 -0.000021 0.000006 20 C 0.000411 -0.000145 -0.001994 0.000628 0.000006 -0.000021 21 O -0.000002 -0.001347 -0.001347 -0.000002 0.000000 0.000000 22 O 0.000157 -0.000622 0.000013 0.000003 -0.000001 0.000000 23 O 0.000003 0.000013 -0.000622 0.000157 0.000000 -0.000001 7 8 9 10 11 12 1 C -0.010263 -0.004732 -0.028558 -0.000017 0.006559 -0.039217 2 C 0.099049 -0.010197 -0.016545 0.000914 0.000205 0.364981 3 C -0.016545 0.000914 0.099050 -0.010197 0.364981 0.000205 4 C -0.028558 -0.000017 -0.010264 -0.004732 -0.039217 0.006559 5 H 0.000790 0.000775 -0.000162 -0.000002 -0.000125 -0.006820 6 H -0.000162 -0.000002 0.000790 0.000775 -0.006820 -0.000125 7 C 5.385446 0.365868 0.356852 -0.031301 0.001322 -0.011799 8 H 0.365868 0.528271 -0.031301 -0.002775 -0.000033 -0.000683 9 C 0.356852 -0.031301 5.385447 0.365868 -0.011799 0.001322 10 H -0.031301 -0.002775 0.365868 0.528272 -0.000683 -0.000033 11 H 0.001322 -0.000033 -0.011799 -0.000683 0.562642 -0.000003 12 H -0.011799 -0.000683 0.001322 -0.000033 -0.000003 0.562642 13 C -0.009483 0.000096 -0.004656 0.000908 -0.045513 0.004806 14 H 0.000913 -0.000021 -0.008231 0.000148 -0.000897 -0.000129 15 H 0.000118 0.000005 0.001865 -0.000035 -0.000811 -0.000103 16 C -0.004656 0.000908 -0.009483 0.000096 0.004806 -0.045513 17 H -0.008231 0.000148 0.000913 -0.000021 -0.000129 -0.000897 18 H 0.001865 -0.000035 0.000118 0.000005 -0.000103 -0.000811 19 C 0.327334 -0.029698 -0.029122 0.004090 -0.000007 -0.000330 20 C -0.029122 0.004090 0.327333 -0.029698 -0.000330 -0.000007 21 O -0.098222 0.002656 -0.098221 0.002656 0.000042 0.000042 22 O -0.074051 0.000190 0.003832 -0.000034 0.000000 0.002161 23 O 0.003832 -0.000034 -0.074051 0.000190 0.002161 0.000000 13 14 15 16 17 18 1 C -0.029366 0.000809 0.001708 -0.031819 0.003525 -0.006101 2 C -0.033536 0.001459 0.001986 0.381305 -0.031118 -0.038405 3 C 0.381305 -0.031118 -0.038405 -0.033536 0.001459 0.001986 4 C -0.031819 0.003525 -0.006101 -0.029365 0.000809 0.001708 5 H -0.000144 0.000013 -0.000004 0.005150 -0.000168 -0.000045 6 H 0.005150 -0.000168 -0.000045 -0.000144 0.000013 -0.000004 7 C -0.009483 0.000913 0.000118 -0.004656 -0.008231 0.001865 8 H 0.000096 -0.000021 0.000005 0.000908 0.000148 -0.000035 9 C -0.004656 -0.008231 0.001865 -0.009483 0.000913 0.000118 10 H 0.000908 0.000148 -0.000035 0.000096 -0.000021 0.000005 11 H -0.045513 -0.000897 -0.000811 0.004806 -0.000129 -0.000103 12 H 0.004806 -0.000129 -0.000103 -0.045513 -0.000897 -0.000811 13 C 5.081348 0.360070 0.376805 0.321506 -0.026270 -0.032825 14 H 0.360070 0.544427 -0.035934 -0.026270 -0.008527 0.003826 15 H 0.376805 -0.035934 0.572293 -0.032824 0.003826 -0.012209 16 C 0.321506 -0.026270 -0.032824 5.081347 0.360070 0.376805 17 H -0.026270 -0.008527 0.003826 0.360070 0.544427 -0.035934 18 H -0.032825 0.003826 -0.012209 0.376805 -0.035934 0.572293 19 C 0.000599 -0.000193 -0.000058 -0.004079 0.007978 0.000185 20 C -0.004079 0.007978 0.000185 0.000599 -0.000193 -0.000058 21 O 0.001221 -0.000007 0.000040 0.001221 -0.000007 0.000040 22 O 0.000025 -0.000014 -0.000001 -0.003721 0.004260 -0.000021 23 O -0.003721 0.004260 -0.000021 0.000025 -0.000014 -0.000001 19 20 21 22 23 1 C 0.000628 0.000411 -0.000002 0.000157 0.000003 2 C -0.001994 -0.000145 -0.001347 -0.000622 0.000013 3 C -0.000145 -0.001994 -0.001347 0.000013 -0.000622 4 C 0.000411 0.000628 -0.000002 0.000003 0.000157 5 H -0.000021 0.000006 0.000000 -0.000001 0.000000 6 H 0.000006 -0.000021 0.000000 0.000000 -0.000001 7 C 0.327334 -0.029122 -0.098222 -0.074051 0.003832 8 H -0.029698 0.004090 0.002656 0.000190 -0.000034 9 C -0.029122 0.327333 -0.098221 0.003832 -0.074051 10 H 0.004090 -0.029698 0.002656 -0.000034 0.000190 11 H -0.000007 -0.000330 0.000042 0.000000 0.002161 12 H -0.000330 -0.000007 0.000042 0.002161 0.000000 13 C 0.000599 -0.004079 0.001221 0.000025 -0.003721 14 H -0.000193 0.007978 -0.000007 -0.000014 0.004260 15 H -0.000058 0.000185 0.000040 -0.000001 -0.000021 16 C -0.004079 0.000599 0.001221 -0.003721 0.000025 17 H 0.007978 -0.000193 -0.000007 0.004260 -0.000014 18 H 0.000185 -0.000058 0.000040 -0.000021 -0.000001 19 C 4.324183 -0.024529 0.209075 0.590877 -0.000007 20 C -0.024529 4.324183 0.209074 -0.000007 0.590878 21 O 0.209075 0.209074 8.376204 -0.063851 -0.063851 22 O 0.590877 -0.000007 -0.063851 7.998586 -0.000030 23 O -0.000007 0.590878 -0.063851 -0.000030 7.998585 Mulliken charges: 1 1 C -0.099839 2 C -0.129690 3 C -0.129690 4 C -0.099839 5 H 0.142430 6 H 0.142430 7 C -0.220997 8 H 0.175608 9 C -0.220997 10 H 0.175608 11 H 0.163752 12 H 0.163752 13 C -0.312428 14 H 0.184079 15 H 0.167722 16 C -0.312428 17 H 0.184079 18 H 0.167722 19 C 0.624818 20 C 0.624818 21 O -0.475412 22 O -0.457749 23 O -0.457749 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042591 2 C 0.034062 3 C 0.034062 4 C 0.042591 7 C -0.045389 9 C -0.045389 13 C 0.039374 16 C 0.039374 19 C 0.624818 20 C 0.624818 21 O -0.475412 22 O -0.457749 23 O -0.457749 APT charges: 1 1 C -0.068540 2 C 0.073203 3 C 0.073201 4 C -0.068540 5 H 0.031952 6 H 0.031952 7 C -0.129734 8 H 0.019739 9 C -0.129731 10 H 0.019738 11 H 0.003948 12 H 0.003948 13 C 0.047648 14 H 0.012549 15 H -0.011303 16 C 0.047648 17 H 0.012549 18 H -0.011303 19 C 1.096788 20 C 1.096787 21 O -0.751376 22 O -0.700561 23 O -0.700561 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036588 2 C 0.077151 3 C 0.077149 4 C -0.036587 7 C -0.109995 9 C -0.109992 13 C 0.048893 16 C 0.048893 19 C 1.096788 20 C 1.096787 21 O -0.751376 22 O -0.700561 23 O -0.700561 Electronic spatial extent (au): = 1897.7693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3040 Y= 0.0000 Z= -1.6319 Tot= 5.5494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4226 YY= -81.7950 ZZ= -68.4209 XY= 0.0000 XZ= 1.7984 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2098 YY= -4.5821 ZZ= 8.7919 XY= 0.0000 XZ= 1.7984 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6015 YYY= -0.0002 ZZZ= 0.8654 XYY= 26.9223 XXY= 0.0002 XXZ= -10.7889 XZZ= -0.2154 YZZ= 0.0000 YYZ= -4.0874 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.6285 YYYY= -844.9450 ZZZZ= -410.8682 XXXY= -0.0002 XXXZ= -8.2443 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= -4.2110 ZZZY= 0.0000 XXYY= -374.6627 XXZZ= -253.5797 YYZZ= -189.1889 XXYZ= 0.0001 YYXZ= -0.9327 ZZXY= 0.0000 N-N= 8.141897646646D+02 E-N=-3.055732538220D+03 KE= 6.071044217106D+02 Exact polarizability: 125.187 0.000 122.750 -4.411 0.000 86.867 Approx polarizability: 224.832 0.000 242.578 -7.528 0.000 134.576 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 --- -448.4393 -13.8022 -11.7567 -0.0006 0.0005 0.0006 Low frequencies --- 3.2822 53.4273 109.1532 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.1444832 16.4918908 7.6519679 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 -- -448.4393 53.3096 109.1486 Red. masses -- 7.7845 4.6192 5.9071 Frc consts -- 0.9223 0.0077 0.0415 IR Inten -- 5.5140 0.4098 0.0650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.02 0.04 -0.09 -0.07 0.12 -0.09 0.05 2 6 0.33 0.09 0.18 0.11 0.04 -0.11 0.26 0.02 0.11 3 6 0.33 -0.09 0.18 -0.11 0.04 0.11 -0.26 0.02 -0.11 4 6 -0.02 -0.06 0.02 -0.04 -0.09 0.07 -0.12 -0.09 -0.05 5 1 -0.20 -0.01 -0.15 0.07 -0.20 -0.12 0.21 -0.12 0.09 6 1 -0.20 0.01 -0.15 -0.07 -0.20 0.12 -0.21 -0.12 -0.09 7 6 -0.29 -0.08 -0.24 -0.02 0.02 0.03 -0.05 0.09 0.00 8 1 0.12 0.07 0.04 -0.06 0.06 0.04 0.02 0.12 0.05 9 6 -0.29 0.08 -0.24 0.02 0.02 -0.03 0.05 0.09 0.00 10 1 0.12 -0.07 0.04 0.06 0.06 -0.04 -0.02 0.12 -0.05 11 1 0.19 -0.07 0.10 -0.17 0.04 0.21 -0.39 0.03 -0.14 12 1 0.19 0.07 0.10 0.17 0.04 -0.21 0.39 0.03 0.14 13 6 0.01 0.00 0.02 -0.10 0.19 0.05 -0.07 -0.01 -0.04 14 1 -0.03 -0.01 -0.11 -0.16 0.34 0.04 -0.07 0.06 0.05 15 1 -0.11 0.03 0.17 -0.18 0.15 0.11 -0.02 -0.12 -0.15 16 6 0.01 0.00 0.02 0.10 0.19 -0.05 0.07 -0.01 0.04 17 1 -0.03 0.01 -0.11 0.16 0.34 -0.04 0.07 0.06 -0.05 18 1 -0.11 -0.03 0.17 0.18 0.15 -0.11 0.02 -0.12 0.15 19 6 -0.04 -0.01 -0.02 0.01 -0.05 0.09 -0.08 0.03 -0.04 20 6 -0.04 0.01 -0.02 -0.01 -0.05 -0.09 0.08 0.03 0.04 21 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 -0.02 0.00 22 8 0.02 0.00 0.01 0.02 -0.07 0.19 -0.24 -0.01 -0.10 23 8 0.02 0.00 0.01 -0.02 -0.07 -0.19 0.24 -0.01 0.10 4 5 6 A A A Frequencies -- 135.8146 161.5891 181.6869 Red. masses -- 8.0374 6.4403 13.9069 Frc consts -- 0.0873 0.0991 0.2705 IR Inten -- 5.6998 0.2083 1.0013 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.05 0.07 0.13 0.08 -0.05 0.00 0.03 2 6 0.16 0.00 0.03 0.19 0.14 0.17 -0.06 0.01 0.01 3 6 0.16 0.00 0.03 -0.19 0.14 -0.17 -0.06 -0.01 0.01 4 6 0.08 0.00 -0.05 -0.07 0.13 -0.08 -0.05 0.00 0.03 5 1 0.02 0.00 -0.09 0.12 0.16 0.13 -0.04 0.00 0.04 6 1 0.02 0.00 -0.09 -0.12 0.16 -0.13 -0.04 0.00 0.04 7 6 0.04 0.00 0.18 -0.07 -0.18 -0.10 -0.01 0.00 -0.08 8 1 0.05 -0.02 0.17 0.07 -0.22 -0.08 -0.10 -0.01 -0.12 9 6 0.04 0.00 0.18 0.07 -0.18 0.10 -0.01 0.00 -0.08 10 1 0.05 0.02 0.17 -0.07 -0.22 0.08 -0.10 0.01 -0.12 11 1 0.17 -0.01 0.04 -0.16 0.14 -0.17 -0.05 -0.01 0.01 12 1 0.17 0.01 0.04 0.16 0.14 0.17 -0.05 0.01 0.01 13 6 0.25 0.00 0.05 0.00 0.06 -0.06 -0.11 0.00 0.00 14 1 0.26 0.01 0.10 0.06 0.05 0.07 -0.11 0.01 -0.01 15 1 0.28 0.00 0.01 0.13 0.02 -0.22 -0.12 0.00 0.01 16 6 0.25 0.00 0.05 0.00 0.06 0.06 -0.11 0.00 0.00 17 1 0.26 -0.01 0.10 -0.06 0.05 -0.07 -0.11 -0.01 -0.01 18 1 0.28 0.00 0.01 -0.13 0.02 0.22 -0.12 0.00 0.01 19 6 -0.12 -0.01 0.02 0.07 -0.08 -0.07 0.12 -0.01 0.05 20 6 -0.12 0.01 0.02 -0.07 -0.08 0.07 0.12 0.01 0.05 21 8 -0.14 0.00 0.01 0.00 -0.05 0.00 0.58 0.00 0.52 22 8 -0.29 -0.02 -0.18 0.21 -0.05 0.00 -0.18 -0.05 -0.25 23 8 -0.29 0.02 -0.18 -0.21 -0.05 0.00 -0.18 0.05 -0.25 7 8 9 A A A Frequencies -- 223.6988 237.9793 364.2619 Red. masses -- 1.8672 3.7383 3.1220 Frc consts -- 0.0551 0.1247 0.2441 IR Inten -- 0.0025 2.1665 2.9951 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.02 0.22 0.00 0.07 0.08 0.00 0.13 2 6 0.02 -0.02 -0.02 0.07 0.00 -0.09 -0.11 -0.02 -0.04 3 6 -0.02 -0.02 0.02 0.07 0.00 -0.09 -0.11 0.02 -0.04 4 6 -0.04 -0.05 -0.02 0.22 0.00 0.07 0.08 0.00 0.13 5 1 0.09 -0.06 0.06 0.40 0.00 0.20 0.22 -0.01 0.22 6 1 -0.09 -0.06 -0.06 0.40 0.00 0.20 0.22 0.01 0.22 7 6 -0.02 0.02 -0.01 -0.03 0.00 0.03 -0.09 0.01 -0.14 8 1 -0.02 0.02 -0.02 -0.06 -0.01 0.01 -0.11 0.00 -0.15 9 6 0.02 0.02 0.01 -0.03 0.00 0.03 -0.09 -0.01 -0.14 10 1 0.02 0.02 0.02 -0.06 0.01 0.01 -0.11 0.00 -0.15 11 1 -0.07 -0.01 0.03 0.11 0.00 -0.11 -0.17 0.03 -0.08 12 1 0.07 -0.01 -0.03 0.11 0.00 -0.11 -0.17 -0.03 -0.08 13 6 0.16 0.02 0.06 -0.12 0.00 -0.15 0.14 0.00 0.04 14 1 0.32 -0.14 0.30 -0.16 -0.01 -0.27 0.21 0.01 0.25 15 1 0.41 0.22 -0.10 -0.22 0.02 -0.04 0.32 0.00 -0.15 16 6 -0.16 0.02 -0.06 -0.12 0.00 -0.15 0.14 0.00 0.04 17 1 -0.32 -0.14 -0.30 -0.16 0.01 -0.27 0.21 -0.01 0.25 18 1 -0.41 0.22 0.10 -0.22 -0.02 -0.04 0.32 0.00 -0.15 19 6 -0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 20 6 0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 21 8 0.00 0.00 0.00 -0.03 0.00 0.05 0.05 0.00 -0.02 22 8 0.00 0.01 0.04 -0.07 -0.02 0.06 -0.04 -0.02 0.05 23 8 0.00 0.01 -0.04 -0.07 0.02 0.06 -0.04 0.02 0.05 10 11 12 A A A Frequencies -- 406.8800 414.3316 527.9766 Red. masses -- 9.8469 5.9006 3.6649 Frc consts -- 0.9605 0.5968 0.6019 IR Inten -- 7.9837 0.1986 0.0284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.08 0.07 0.00 0.10 0.21 0.13 0.03 2 6 0.06 0.00 0.05 -0.02 0.02 0.03 -0.01 0.01 -0.14 3 6 0.06 0.00 0.05 0.02 0.02 -0.03 0.01 0.01 0.14 4 6 -0.06 0.00 -0.08 -0.07 0.00 -0.10 -0.21 0.13 -0.03 5 1 -0.18 0.01 -0.15 0.14 0.04 0.18 0.48 0.07 0.18 6 1 -0.18 -0.01 -0.15 -0.14 0.04 -0.18 -0.48 0.07 -0.18 7 6 0.18 0.03 -0.09 0.26 0.02 0.26 0.02 0.01 -0.01 8 1 0.24 -0.01 -0.10 0.22 0.15 0.34 -0.03 -0.02 -0.06 9 6 0.18 -0.03 -0.09 -0.26 0.02 -0.26 -0.02 0.01 0.01 10 1 0.24 0.01 -0.10 -0.22 0.15 -0.34 0.03 -0.02 0.06 11 1 0.12 -0.01 0.10 -0.07 0.03 0.01 0.03 0.03 -0.07 12 1 0.12 0.01 0.10 0.07 0.03 -0.01 -0.03 0.03 0.07 13 6 -0.04 0.00 0.03 0.03 0.10 -0.04 -0.03 -0.12 0.14 14 1 -0.08 0.00 -0.08 0.07 0.06 0.00 -0.09 -0.06 0.06 15 1 -0.12 -0.01 0.11 0.08 0.12 -0.08 -0.12 -0.08 0.26 16 6 -0.04 0.00 0.03 -0.03 0.10 0.04 0.03 -0.12 -0.14 17 1 -0.08 0.00 -0.08 -0.07 0.06 0.00 0.09 -0.06 -0.06 18 1 -0.12 0.01 0.11 -0.08 0.12 0.08 0.12 -0.08 -0.26 19 6 0.07 -0.02 -0.10 0.13 -0.07 0.11 0.01 -0.01 -0.02 20 6 0.07 0.02 -0.10 -0.13 -0.07 -0.11 -0.01 -0.01 0.02 21 8 0.21 0.00 -0.24 0.00 -0.05 0.00 0.00 -0.01 0.00 22 8 -0.26 -0.23 0.26 0.03 -0.05 -0.13 0.01 -0.01 0.00 23 8 -0.26 0.23 0.26 -0.03 -0.05 0.13 -0.01 -0.01 0.00 13 14 15 A A A Frequencies -- 559.1930 592.3638 601.3648 Red. masses -- 3.5226 6.2088 4.8691 Frc consts -- 0.6490 1.2836 1.0375 IR Inten -- 0.1532 0.1998 10.0568 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.08 0.21 -0.15 0.03 0.18 -0.02 0.04 -0.07 2 6 -0.13 -0.06 0.02 -0.01 0.33 -0.02 0.05 0.02 0.01 3 6 0.13 -0.06 -0.02 -0.01 -0.33 -0.02 -0.05 0.02 -0.01 4 6 -0.06 -0.08 -0.21 -0.15 -0.03 0.18 0.02 0.04 0.07 5 1 0.21 0.04 0.39 -0.04 -0.22 0.08 -0.10 0.00 -0.16 6 1 -0.21 0.04 -0.39 -0.04 0.22 0.08 0.10 0.00 0.16 7 6 0.00 -0.06 -0.06 0.05 -0.02 0.04 0.21 -0.12 -0.04 8 1 0.04 -0.16 -0.13 0.07 0.02 0.09 0.40 -0.33 -0.13 9 6 0.00 -0.06 0.06 0.05 0.02 0.04 -0.21 -0.12 0.04 10 1 -0.04 -0.16 0.13 0.07 -0.02 0.09 -0.40 -0.33 0.13 11 1 0.00 -0.05 0.07 -0.04 -0.32 -0.09 0.04 0.01 0.00 12 1 0.00 -0.05 -0.07 -0.04 0.32 -0.09 -0.04 0.01 0.00 13 6 0.01 0.11 -0.08 0.06 -0.06 -0.20 -0.01 -0.02 0.01 14 1 -0.06 0.12 -0.27 0.10 0.04 0.03 0.03 -0.03 0.10 15 1 -0.18 0.07 0.09 0.14 0.12 -0.20 0.07 -0.01 -0.06 16 6 -0.01 0.11 0.08 0.06 0.06 -0.20 0.01 -0.02 -0.01 17 1 0.06 0.12 0.27 0.10 -0.04 0.03 -0.03 -0.03 -0.10 18 1 0.18 0.07 -0.09 0.14 -0.12 -0.20 -0.07 -0.01 0.06 19 6 -0.03 0.04 -0.06 0.06 -0.07 0.05 0.15 0.11 -0.10 20 6 0.03 0.04 0.06 0.06 0.07 0.05 -0.15 0.11 0.10 21 8 0.00 0.05 0.00 -0.04 0.00 -0.02 0.00 0.13 0.00 22 8 -0.04 0.00 0.06 0.00 -0.09 -0.02 -0.14 -0.06 0.12 23 8 0.04 0.00 -0.06 0.00 0.09 -0.02 0.14 -0.06 -0.12 16 17 18 A A A Frequencies -- 627.5906 708.6810 732.6158 Red. masses -- 9.6957 7.9198 5.8897 Frc consts -- 2.2500 2.3435 1.8625 IR Inten -- 3.0304 26.6707 5.4108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.03 -0.05 -0.04 0.01 -0.04 -0.01 -0.02 2 6 0.02 0.13 0.01 -0.03 0.01 0.01 0.00 0.04 0.01 3 6 0.02 -0.13 0.01 0.03 0.01 -0.01 0.00 -0.04 0.01 4 6 -0.06 0.00 0.03 0.05 -0.04 -0.01 -0.04 0.01 -0.02 5 1 0.04 -0.07 0.05 -0.07 -0.01 0.01 0.23 0.01 0.18 6 1 0.04 0.07 0.05 0.07 -0.01 -0.01 0.23 -0.01 0.18 7 6 0.00 0.05 0.06 0.13 0.35 -0.15 0.06 0.02 0.07 8 1 0.25 -0.22 -0.07 -0.01 0.28 -0.26 0.31 0.01 0.16 9 6 0.00 -0.05 0.06 -0.13 0.35 0.15 0.06 -0.02 0.07 10 1 0.25 0.22 -0.07 0.01 0.28 0.26 0.31 -0.01 0.16 11 1 0.13 -0.14 0.05 -0.16 0.04 -0.08 0.22 -0.08 0.15 12 1 0.13 0.14 0.05 0.16 0.04 0.08 0.22 0.08 0.15 13 6 0.02 -0.02 -0.07 0.01 0.00 -0.01 0.03 0.01 -0.02 14 1 0.01 0.05 -0.03 -0.02 0.00 -0.09 -0.01 0.06 -0.07 15 1 0.00 0.03 -0.03 -0.06 -0.01 0.05 -0.02 -0.03 0.02 16 6 0.02 0.02 -0.07 -0.01 0.00 0.01 0.03 -0.01 -0.02 17 1 0.01 -0.05 -0.03 0.02 0.00 0.09 -0.01 -0.06 -0.07 18 1 0.00 -0.03 -0.03 0.06 -0.01 -0.05 -0.02 0.03 0.02 19 6 -0.03 0.35 -0.07 0.09 -0.04 -0.28 -0.29 -0.07 -0.28 20 6 -0.03 -0.35 -0.07 -0.09 -0.04 0.28 -0.29 0.07 -0.28 21 8 0.21 0.00 -0.12 0.00 -0.11 0.00 0.08 0.00 0.19 22 8 -0.10 0.36 0.08 0.10 -0.17 -0.01 0.09 -0.03 0.05 23 8 -0.10 -0.36 0.08 -0.10 -0.17 0.01 0.09 0.03 0.05 19 20 21 A A A Frequencies -- 744.3309 765.0028 827.1849 Red. masses -- 1.1986 7.0348 1.3168 Frc consts -- 0.3912 2.4257 0.5309 IR Inten -- 54.3214 5.7001 9.2649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 -0.04 -0.03 0.03 -0.01 0.00 0.00 2 6 0.00 0.02 0.00 -0.03 0.03 -0.01 0.01 -0.06 0.03 3 6 0.00 -0.02 0.00 0.03 0.03 0.01 0.01 0.06 0.03 4 6 -0.05 0.01 -0.05 0.04 -0.03 -0.03 -0.01 0.00 0.00 5 1 0.37 0.07 0.30 0.06 0.02 0.13 0.01 0.07 0.07 6 1 0.37 -0.07 0.30 -0.06 0.02 -0.13 0.01 -0.07 0.07 7 6 -0.01 0.01 -0.02 -0.12 0.03 -0.18 -0.02 -0.02 0.01 8 1 -0.19 -0.01 -0.10 -0.30 0.07 -0.23 0.33 0.08 0.22 9 6 -0.01 -0.01 -0.02 0.12 0.03 0.18 -0.02 0.02 0.01 10 1 -0.19 0.01 -0.10 0.30 0.07 0.23 0.33 -0.08 0.22 11 1 0.38 -0.09 0.23 -0.14 0.05 -0.05 0.02 0.06 0.08 12 1 0.38 0.09 0.23 0.14 0.05 0.05 0.02 -0.06 0.08 13 6 -0.01 0.01 0.02 0.04 -0.01 0.02 -0.05 0.04 -0.06 14 1 0.02 -0.01 0.07 -0.01 -0.02 -0.14 0.15 -0.21 0.20 15 1 0.04 0.01 -0.03 -0.05 0.00 0.12 0.24 0.28 -0.25 16 6 -0.01 -0.01 0.02 -0.04 -0.01 -0.02 -0.05 -0.04 -0.06 17 1 0.02 0.01 0.07 0.01 -0.02 0.14 0.15 0.21 0.20 18 1 0.04 -0.01 -0.03 0.05 0.00 -0.12 0.24 -0.28 -0.25 19 6 0.03 0.00 0.02 0.36 0.04 0.26 0.01 0.00 0.01 20 6 0.03 0.00 0.02 -0.36 0.04 -0.26 0.01 0.00 0.01 21 8 -0.02 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 22 8 0.00 0.00 -0.01 -0.07 -0.05 -0.07 0.00 0.00 0.00 23 8 0.00 0.00 -0.01 0.07 -0.05 0.07 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 838.2282 838.6574 873.7453 Red. masses -- 2.4846 1.6048 1.4836 Frc consts -- 1.0286 0.6650 0.6673 IR Inten -- 0.5197 0.6101 8.0521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.05 0.10 0.04 0.01 0.02 -0.01 0.04 2 6 -0.03 -0.09 0.06 0.02 -0.08 0.01 0.01 -0.02 0.04 3 6 -0.03 0.09 0.06 -0.02 -0.08 -0.01 0.01 0.02 0.04 4 6 -0.05 0.01 0.05 -0.10 0.04 -0.01 0.02 0.01 0.04 5 1 -0.02 0.04 0.11 -0.16 -0.01 -0.20 -0.28 -0.04 -0.19 6 1 -0.02 -0.04 0.11 0.16 -0.01 0.20 -0.28 0.04 -0.19 7 6 -0.01 0.00 0.00 -0.04 0.03 -0.03 0.07 0.02 -0.04 8 1 0.04 0.03 0.04 0.10 0.08 0.07 -0.35 -0.10 -0.30 9 6 -0.01 0.00 0.00 0.04 0.03 0.03 0.07 -0.02 -0.04 10 1 0.04 -0.03 0.04 -0.10 0.08 -0.07 -0.35 0.10 -0.30 11 1 -0.01 0.08 0.27 0.50 -0.17 0.26 0.17 -0.01 0.15 12 1 -0.01 -0.08 0.27 -0.50 -0.17 -0.26 0.17 0.01 0.15 13 6 0.10 0.16 -0.12 -0.03 0.03 -0.05 -0.02 0.03 -0.05 14 1 -0.08 0.43 -0.31 0.02 0.03 0.10 0.08 -0.10 0.08 15 1 -0.19 -0.13 0.04 0.07 0.04 -0.15 0.11 0.18 -0.12 16 6 0.10 -0.16 -0.12 0.03 0.03 0.05 -0.02 -0.03 -0.05 17 1 -0.08 -0.43 -0.31 -0.02 0.03 -0.10 0.08 0.10 0.08 18 1 -0.19 0.13 0.04 -0.07 0.04 0.15 0.11 -0.18 -0.12 19 6 0.02 0.00 0.02 0.04 0.02 0.00 -0.03 0.01 -0.02 20 6 0.02 0.00 0.02 -0.04 0.02 0.00 -0.03 -0.01 -0.02 21 8 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.05 0.00 0.06 22 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 25 26 27 A A A Frequencies -- 893.1260 897.7730 910.5024 Red. masses -- 3.7250 3.8635 2.7003 Frc consts -- 1.7506 1.8347 1.3189 IR Inten -- 2.8151 102.1091 17.0667 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.06 0.00 -0.03 -0.05 0.03 0.04 2 6 0.02 -0.01 0.03 0.00 0.04 -0.04 0.02 -0.10 0.08 3 6 0.02 0.01 0.03 0.00 0.04 0.04 -0.02 -0.10 -0.08 4 6 0.02 0.00 0.02 -0.06 0.00 0.03 0.05 0.03 -0.04 5 1 -0.12 -0.01 -0.08 0.08 -0.12 -0.10 -0.15 0.21 0.10 6 1 -0.12 0.01 -0.08 -0.08 -0.12 0.10 0.15 0.21 -0.10 7 6 -0.15 -0.01 0.19 0.01 0.03 0.02 -0.06 0.01 0.02 8 1 -0.54 -0.22 -0.10 -0.46 -0.01 -0.18 0.16 0.18 0.23 9 6 -0.15 0.01 0.19 -0.01 0.03 -0.02 0.06 0.01 -0.02 10 1 -0.54 0.22 -0.10 0.46 -0.01 0.18 -0.16 0.18 -0.23 11 1 0.03 0.01 0.05 0.09 0.02 0.13 0.01 -0.10 -0.19 12 1 0.03 -0.01 0.05 -0.09 0.02 -0.13 -0.01 -0.10 0.19 13 6 -0.01 0.02 -0.03 -0.01 -0.01 -0.11 -0.02 0.03 0.14 14 1 0.04 -0.07 0.02 0.06 -0.12 -0.04 -0.09 0.24 0.21 15 1 0.05 0.10 -0.05 0.08 -0.09 -0.24 -0.06 0.16 0.24 16 6 -0.01 -0.02 -0.03 0.01 -0.01 0.11 0.02 0.03 -0.14 17 1 0.04 0.07 0.02 -0.06 -0.12 0.04 0.09 0.24 -0.21 18 1 0.05 -0.10 -0.05 -0.08 -0.09 0.24 0.06 0.16 -0.24 19 6 -0.02 -0.05 -0.05 -0.04 -0.12 0.04 0.01 -0.05 -0.01 20 6 -0.02 0.05 -0.05 0.04 -0.12 -0.04 -0.01 -0.05 0.01 21 8 0.20 0.00 -0.18 0.00 0.34 0.00 0.00 0.17 0.00 22 8 0.04 -0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 23 8 0.04 0.05 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 957.0422 981.1650 985.6940 Red. masses -- 1.4994 1.7824 1.3184 Frc consts -- 0.8091 1.0110 0.7547 IR Inten -- 2.9257 8.9263 1.2089 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 -0.04 0.04 -0.13 0.01 -0.04 0.05 2 6 0.01 -0.08 0.04 0.00 -0.09 0.00 -0.04 -0.03 -0.06 3 6 -0.01 -0.08 -0.04 0.00 -0.09 0.00 -0.04 0.03 -0.06 4 6 -0.01 0.03 -0.01 0.04 0.04 0.13 0.01 0.04 0.05 5 1 -0.12 0.11 -0.03 0.54 0.12 0.34 -0.23 -0.11 -0.16 6 1 0.12 0.11 0.03 -0.54 0.12 -0.34 -0.23 0.11 -0.16 7 6 0.08 0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.01 -0.01 8 1 -0.42 -0.22 -0.38 0.05 0.04 0.04 0.12 0.17 0.17 9 6 -0.08 0.01 0.01 0.01 0.00 0.01 -0.03 -0.01 -0.01 10 1 0.42 -0.22 0.38 -0.05 0.04 -0.04 0.12 -0.17 0.17 11 1 -0.05 -0.06 -0.15 0.02 -0.09 -0.05 0.52 -0.06 0.10 12 1 0.05 -0.06 0.15 -0.02 -0.09 0.05 0.52 0.06 0.10 13 6 -0.04 0.02 0.02 -0.01 0.03 -0.07 0.01 -0.05 0.01 14 1 -0.01 0.11 0.18 0.03 0.04 0.05 -0.02 0.00 -0.02 15 1 0.04 0.10 -0.03 0.04 0.07 -0.12 -0.01 -0.18 -0.03 16 6 0.04 0.02 -0.02 0.01 0.03 0.07 0.01 0.05 0.01 17 1 0.01 0.11 -0.18 -0.03 0.04 -0.05 -0.02 0.00 -0.02 18 1 -0.04 0.10 0.03 -0.04 0.07 0.12 -0.01 0.18 -0.03 19 6 -0.03 0.00 0.04 0.01 0.00 0.00 0.00 -0.01 0.01 20 6 0.03 0.00 -0.04 -0.01 0.00 0.00 0.00 0.01 0.01 21 8 0.00 -0.04 0.00 0.00 -0.01 0.00 0.02 0.00 -0.02 22 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 1023.5862 1026.6483 1054.1823 Red. masses -- 1.6774 2.5308 1.8292 Frc consts -- 1.0354 1.5716 1.1977 IR Inten -- 3.3634 5.1271 5.8517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.04 0.11 0.09 -0.05 0.02 0.01 -0.05 2 6 0.04 0.08 0.04 -0.06 0.12 -0.03 0.08 -0.02 0.06 3 6 -0.04 0.08 -0.04 -0.06 -0.12 -0.03 -0.08 -0.02 -0.06 4 6 0.08 -0.06 -0.04 0.11 -0.09 -0.05 -0.02 0.01 0.05 5 1 0.19 0.03 0.29 -0.08 0.04 -0.24 0.05 0.00 -0.03 6 1 -0.19 0.03 -0.29 -0.08 -0.04 -0.24 -0.05 0.00 0.03 7 6 0.03 0.01 0.00 -0.02 0.02 -0.01 0.02 0.00 0.03 8 1 -0.08 -0.06 -0.10 0.05 0.17 0.14 -0.20 -0.03 -0.07 9 6 -0.03 0.01 0.00 -0.02 -0.02 -0.01 -0.02 0.00 -0.03 10 1 0.08 -0.06 0.10 0.05 -0.17 0.14 0.20 -0.03 0.07 11 1 0.47 -0.01 0.29 -0.03 -0.17 0.33 0.21 -0.07 0.11 12 1 -0.47 -0.01 -0.29 -0.03 0.17 0.33 -0.21 -0.07 -0.11 13 6 -0.05 -0.03 0.07 -0.03 0.14 0.06 0.15 0.01 0.01 14 1 -0.03 -0.02 0.14 -0.04 0.31 0.25 -0.04 0.12 -0.39 15 1 0.04 -0.03 -0.03 0.00 0.14 0.02 -0.22 -0.06 0.36 16 6 0.05 -0.03 -0.07 -0.03 -0.14 0.06 -0.15 0.01 -0.01 17 1 0.03 -0.02 -0.14 -0.04 -0.31 0.25 0.04 0.12 0.39 18 1 -0.04 -0.03 0.03 0.00 -0.14 0.02 0.22 -0.06 -0.36 19 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 20 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.01 21 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1068.8400 1074.9280 1114.3681 Red. masses -- 1.2655 2.3391 1.7270 Frc consts -- 0.8518 1.5924 1.2636 IR Inten -- 9.0308 17.8866 0.9175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.01 0.00 -0.02 0.05 0.10 -0.03 2 6 0.01 0.00 0.03 0.01 0.00 0.01 -0.05 0.01 0.06 3 6 0.01 0.00 0.03 -0.01 0.00 -0.01 -0.05 -0.01 0.06 4 6 -0.01 0.01 -0.01 -0.01 0.00 0.02 0.05 -0.10 -0.03 5 1 0.04 -0.02 0.03 0.01 -0.02 -0.04 -0.14 0.44 0.07 6 1 0.04 0.02 0.03 -0.01 -0.02 0.04 -0.14 -0.44 0.07 7 6 0.02 0.08 -0.02 0.07 0.06 -0.13 0.00 0.00 0.00 8 1 -0.29 0.56 0.23 0.60 -0.20 -0.14 0.01 -0.02 -0.01 9 6 0.02 -0.08 -0.02 -0.07 0.06 0.13 0.00 0.00 0.00 10 1 -0.29 -0.56 0.23 -0.60 -0.20 0.14 0.01 0.02 -0.01 11 1 -0.13 0.02 -0.03 0.03 -0.01 -0.02 -0.08 -0.04 0.35 12 1 -0.13 -0.02 -0.03 -0.03 -0.01 0.02 -0.08 0.04 0.35 13 6 0.01 -0.02 -0.02 0.03 0.00 0.00 0.02 -0.11 -0.05 14 1 0.02 -0.09 -0.06 -0.01 0.04 -0.08 0.01 -0.15 -0.12 15 1 -0.01 0.06 0.03 -0.05 -0.02 0.07 0.01 -0.27 -0.11 16 6 0.01 0.02 -0.02 -0.03 0.00 0.00 0.02 0.11 -0.05 17 1 0.02 0.09 -0.06 0.01 0.04 0.08 0.01 0.15 -0.12 18 1 -0.01 -0.06 0.03 0.05 -0.02 -0.07 0.01 0.27 -0.11 19 6 -0.03 -0.01 0.01 -0.10 -0.08 0.13 0.00 0.00 0.00 20 6 -0.03 0.01 0.01 0.10 -0.08 -0.13 0.00 0.00 0.00 21 8 0.03 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 22 8 0.00 0.02 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1181.4693 1186.6670 1233.3317 Red. masses -- 1.1873 1.0487 1.1279 Frc consts -- 0.9765 0.8701 1.0109 IR Inten -- 0.6783 2.1370 7.9168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.02 -0.01 0.02 0.01 0.00 0.02 0.01 2 6 0.05 -0.03 -0.05 0.02 0.00 -0.01 -0.04 0.01 -0.02 3 6 -0.05 -0.03 0.05 0.02 0.00 -0.01 -0.04 -0.01 -0.02 4 6 0.02 0.03 -0.02 -0.01 -0.02 0.01 0.00 -0.02 0.01 5 1 -0.17 0.35 0.15 -0.18 0.40 0.16 -0.08 0.19 0.07 6 1 0.17 0.35 -0.15 -0.18 -0.40 0.16 -0.08 -0.19 0.07 7 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 8 1 0.02 -0.02 -0.01 -0.07 0.06 0.02 0.07 -0.04 -0.02 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 10 1 -0.02 -0.02 0.01 -0.07 -0.06 0.02 0.07 0.04 -0.02 11 1 -0.28 -0.05 0.47 0.16 0.02 -0.36 0.12 -0.03 -0.05 12 1 0.28 -0.05 -0.47 0.16 -0.02 -0.36 0.12 0.03 -0.05 13 6 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.04 0.01 0.00 14 1 0.01 -0.05 -0.04 -0.05 0.27 0.19 0.06 -0.22 -0.21 15 1 0.00 -0.11 -0.04 0.02 0.00 -0.04 -0.11 0.43 0.36 16 6 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.04 -0.01 0.00 17 1 -0.01 -0.05 0.04 -0.05 -0.27 0.19 0.06 0.22 -0.21 18 1 0.00 -0.11 0.04 0.02 0.00 -0.04 -0.11 -0.43 0.36 19 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.02 20 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1267.6018 1289.0115 1317.1717 Red. masses -- 7.3461 1.0896 2.0475 Frc consts -- 6.9546 1.0667 2.0929 IR Inten -- 296.2441 1.8960 7.0243 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.00 0.00 -0.01 -0.05 0.06 0.05 2 6 -0.04 0.01 0.04 0.02 0.00 0.01 0.05 0.02 -0.10 3 6 -0.04 -0.01 0.04 -0.02 0.00 -0.01 0.05 -0.02 -0.10 4 6 0.03 0.02 -0.01 0.00 0.00 0.01 -0.05 -0.06 0.05 5 1 -0.03 0.03 -0.02 -0.02 0.03 0.00 -0.09 0.14 0.09 6 1 -0.03 -0.03 -0.02 0.02 0.03 0.00 -0.09 -0.14 0.09 7 6 -0.13 0.08 0.10 0.00 0.00 0.01 0.01 -0.03 0.02 8 1 -0.15 0.21 0.21 0.01 -0.03 -0.02 -0.12 0.08 0.06 9 6 -0.13 -0.08 0.10 0.00 0.00 -0.01 0.01 0.03 0.02 10 1 -0.15 -0.21 0.21 -0.01 -0.03 0.02 -0.12 -0.08 0.06 11 1 0.10 -0.02 -0.08 0.00 -0.01 0.03 -0.04 -0.01 -0.01 12 1 0.10 0.02 -0.08 0.00 -0.01 -0.03 -0.04 0.01 -0.01 13 6 0.02 -0.03 -0.02 -0.05 0.00 -0.01 -0.01 0.12 0.08 14 1 -0.01 0.04 -0.03 0.07 -0.43 -0.15 0.08 -0.42 -0.30 15 1 -0.02 0.27 0.16 -0.04 0.48 0.21 0.05 -0.28 -0.19 16 6 0.02 0.03 -0.02 0.05 0.00 0.01 -0.01 -0.12 0.08 17 1 -0.01 -0.04 -0.03 -0.07 -0.43 0.15 0.08 0.42 -0.30 18 1 -0.02 -0.27 0.16 0.04 0.48 -0.21 0.05 0.28 -0.19 19 6 0.29 0.17 -0.28 0.00 0.00 0.00 0.02 0.02 -0.04 20 6 0.29 -0.17 -0.28 0.00 0.00 0.00 0.02 -0.02 -0.04 21 8 -0.18 0.00 0.18 0.00 0.00 0.00 -0.01 0.00 0.02 22 8 -0.03 -0.08 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 23 8 -0.03 0.08 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 43 44 45 A A A Frequencies -- 1342.3389 1369.9814 1405.9664 Red. masses -- 1.7266 1.3202 1.5946 Frc consts -- 1.8330 1.4599 1.8571 IR Inten -- 1.3373 1.0233 2.1862 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.03 0.02 -0.01 0.06 0.00 2 6 0.01 0.00 0.00 -0.02 0.01 0.03 -0.04 -0.04 0.09 3 6 -0.01 0.00 0.00 0.02 0.01 -0.03 0.04 -0.04 -0.09 4 6 -0.01 0.00 0.00 0.02 0.03 -0.02 0.01 0.06 0.00 5 1 -0.02 0.03 0.00 0.11 -0.24 -0.09 0.20 -0.38 -0.15 6 1 0.02 0.03 0.00 -0.11 -0.24 0.09 -0.20 -0.38 0.15 7 6 0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.23 0.58 0.26 0.00 0.01 0.00 -0.02 0.00 -0.01 9 6 -0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.23 0.58 -0.26 0.00 0.01 0.00 0.02 0.00 0.01 11 1 0.00 0.00 0.02 -0.16 0.01 0.29 -0.20 -0.05 0.30 12 1 0.00 0.00 -0.02 0.16 0.01 -0.29 0.20 -0.05 -0.30 13 6 0.00 0.00 0.00 0.01 -0.08 -0.06 -0.03 0.05 0.09 14 1 0.01 -0.04 -0.01 -0.06 0.34 0.23 0.01 -0.24 -0.14 15 1 -0.01 0.03 0.02 -0.04 0.30 0.18 0.05 -0.19 -0.11 16 6 0.00 0.00 0.00 -0.01 -0.08 0.06 0.03 0.05 -0.09 17 1 -0.01 -0.04 0.01 0.06 0.34 -0.23 -0.01 -0.24 0.14 18 1 0.01 0.03 -0.02 0.04 0.30 -0.18 -0.05 -0.19 0.11 19 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1430.2257 1479.2755 1524.0313 Red. masses -- 2.9878 1.9502 1.1304 Frc consts -- 3.6008 2.5144 1.5470 IR Inten -- 19.7039 3.0531 8.9500 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.02 0.03 0.08 -0.04 0.03 -0.02 -0.02 2 6 -0.01 0.06 0.07 -0.09 0.01 0.13 -0.02 0.01 0.01 3 6 -0.01 -0.06 0.07 -0.09 -0.01 0.13 0.02 0.01 -0.01 4 6 0.03 0.07 -0.02 0.03 -0.08 -0.04 -0.03 -0.02 0.02 5 1 -0.07 0.10 0.02 0.18 -0.20 -0.16 -0.02 0.09 0.02 6 1 -0.07 -0.10 0.02 0.18 0.20 -0.16 0.02 0.09 -0.02 7 6 -0.05 0.25 0.00 0.01 -0.08 -0.01 0.00 0.00 0.00 8 1 0.32 -0.17 -0.22 -0.07 0.03 0.06 0.00 0.00 0.00 9 6 -0.05 -0.25 0.00 0.01 0.08 -0.01 0.00 0.00 0.00 10 1 0.32 0.17 -0.22 -0.07 -0.03 0.06 0.00 0.00 0.00 11 1 0.03 -0.03 -0.27 0.30 -0.01 -0.44 -0.02 0.01 0.03 12 1 0.03 0.03 -0.27 0.30 0.01 -0.44 0.02 0.01 -0.03 13 6 -0.01 0.07 0.01 0.01 0.04 -0.02 -0.01 -0.04 0.04 14 1 0.06 -0.20 -0.13 0.05 -0.15 -0.14 -0.25 0.22 -0.38 15 1 0.02 -0.23 -0.16 0.00 -0.12 -0.09 0.35 0.23 -0.23 16 6 -0.01 -0.07 0.01 0.01 -0.04 -0.02 0.01 -0.04 -0.04 17 1 0.06 0.20 -0.13 0.05 0.15 -0.14 0.25 0.22 0.38 18 1 0.02 0.23 -0.16 0.00 0.12 -0.09 -0.35 0.23 0.23 19 6 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.02 -0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.02 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.7037 1557.5993 1589.3762 Red. masses -- 1.8652 1.6739 3.1789 Frc consts -- 2.5918 2.3926 4.7313 IR Inten -- 8.6036 0.7884 10.4936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.15 0.03 -0.04 0.13 0.03 -0.14 0.11 0.14 2 6 0.02 -0.05 -0.02 0.02 -0.05 -0.03 0.13 -0.07 -0.15 3 6 0.02 0.05 -0.02 0.02 0.05 -0.03 -0.13 -0.07 0.15 4 6 -0.04 -0.15 0.03 -0.04 -0.13 0.03 0.14 0.11 -0.14 5 1 0.12 -0.15 -0.08 0.10 -0.13 -0.06 0.09 -0.42 -0.04 6 1 0.12 0.15 -0.08 0.10 0.13 -0.06 -0.09 -0.42 0.04 7 6 0.00 0.08 0.01 0.00 0.07 0.01 0.01 0.00 0.00 8 1 0.04 -0.03 -0.08 0.02 -0.02 -0.06 -0.02 0.01 0.00 9 6 0.00 -0.08 0.01 0.00 -0.07 0.01 -0.01 0.00 0.00 10 1 0.04 0.03 -0.08 0.02 0.02 -0.06 0.02 0.01 0.00 11 1 0.06 0.05 -0.02 0.04 0.06 -0.02 0.13 -0.09 -0.23 12 1 0.06 -0.05 -0.02 0.04 -0.06 -0.02 -0.13 -0.09 0.23 13 6 -0.01 -0.05 0.04 0.01 0.00 -0.05 0.02 0.00 -0.02 14 1 -0.23 0.24 -0.31 0.21 -0.13 0.42 -0.09 0.04 -0.28 15 1 0.31 0.26 -0.18 -0.32 -0.15 0.25 0.15 0.10 -0.11 16 6 -0.01 0.05 0.04 0.01 0.00 -0.05 -0.02 0.00 0.02 17 1 -0.23 -0.24 -0.31 0.21 0.13 0.42 0.09 0.04 0.28 18 1 0.31 -0.26 -0.18 -0.32 0.15 0.25 -0.15 0.10 0.11 19 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1846.8491 1905.2029 3035.1854 Red. masses -- 12.7122 12.5292 1.0748 Frc consts -- 25.5467 26.7950 5.8337 IR Inten -- 555.0931 253.5964 11.6362 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.03 -0.05 -0.03 0.03 -0.04 -0.02 0.00 0.00 0.00 8 1 -0.04 0.11 0.05 -0.06 0.12 0.03 0.00 0.00 0.00 9 6 -0.03 -0.05 0.03 0.03 0.04 -0.02 0.00 0.00 0.00 10 1 0.04 0.11 -0.05 -0.06 -0.12 0.03 0.00 0.00 0.00 11 1 0.04 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 12 1 -0.04 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.04 14 1 0.01 0.02 0.03 0.01 -0.03 -0.02 0.11 0.04 -0.02 15 1 -0.02 0.00 0.02 0.01 -0.02 -0.01 -0.48 0.22 -0.45 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.04 17 1 -0.01 0.02 -0.03 0.01 0.03 -0.02 -0.11 0.04 0.02 18 1 0.02 0.00 -0.02 0.01 0.02 -0.01 0.48 0.22 0.45 19 6 -0.23 0.50 0.17 -0.21 0.53 0.15 0.00 0.00 0.00 20 6 0.23 0.50 -0.17 -0.21 -0.53 0.15 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.03 0.00 -0.03 0.00 0.00 0.00 22 8 0.13 -0.34 -0.09 0.12 -0.32 -0.08 0.00 0.00 0.00 23 8 -0.13 -0.34 0.09 0.12 0.32 -0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3052.3406 3102.1042 3115.3702 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8778 6.1817 6.2499 IR Inten -- 28.7567 3.3865 9.6692 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 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 -0.03 0.02 -0.04 -0.06 -0.02 0.01 -0.06 -0.02 0.01 14 1 -0.17 -0.06 0.04 0.62 0.25 -0.21 0.60 0.25 -0.21 15 1 0.47 -0.21 0.44 0.06 -0.04 0.07 0.11 -0.06 0.12 16 6 -0.03 -0.02 -0.04 0.06 -0.02 -0.01 -0.06 0.02 0.01 17 1 -0.17 0.06 0.04 -0.62 0.25 0.21 0.60 -0.25 -0.21 18 1 0.47 0.21 0.44 -0.06 -0.04 -0.07 0.11 0.06 0.12 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3173.6204 3184.7006 3195.1625 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4394 6.5043 6.5725 IR Inten -- 1.0201 7.2282 15.7561 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 -0.02 -0.02 0.03 -0.01 -0.01 0.02 2 6 0.00 -0.02 0.00 0.00 0.04 0.00 0.01 -0.06 0.00 3 6 0.00 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.06 0.00 4 6 -0.03 0.03 0.04 -0.02 0.02 0.03 0.01 -0.01 -0.02 5 1 -0.32 -0.32 0.46 0.24 0.24 -0.35 0.15 0.14 -0.21 6 1 0.32 -0.32 -0.46 0.24 -0.24 -0.35 -0.15 0.14 0.21 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 11 1 0.03 0.29 0.03 0.06 0.50 0.05 0.08 0.63 0.06 12 1 -0.03 0.29 -0.03 0.06 -0.50 0.05 -0.08 0.63 -0.06 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.02 0.01 -0.01 0.02 0.01 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3201.6775 3266.0441 3279.1667 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6266 6.8485 6.9613 IR Inten -- 13.3797 1.4659 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.25 -0.25 0.36 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.25 0.25 0.36 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 8 1 0.00 0.00 0.00 -0.20 -0.42 0.53 -0.20 -0.42 0.53 9 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 10 1 0.00 0.00 0.00 0.20 -0.42 -0.53 -0.20 0.42 0.53 11 1 0.06 0.48 0.05 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.06 -0.48 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 -0.01 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 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.133142103.949232731.56399 X 1.00000 0.00000 0.00013 Y 0.00000 1.00000 0.00000 Z -0.00013 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05739 0.04117 0.03171 Rotational constants (GHZ): 1.19588 0.85779 0.66070 1 imaginary frequencies ignored. Zero-point vibrational energy 475998.1 (Joules/Mol) 113.76627 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.70 157.04 195.41 232.49 261.41 (Kelvin) 321.85 342.40 524.09 585.41 596.13 759.64 804.55 852.28 865.23 902.96 1019.63 1054.07 1070.92 1100.67 1190.13 1206.02 1206.64 1257.12 1285.01 1291.69 1310.01 1376.97 1411.68 1418.19 1472.71 1477.12 1516.73 1537.82 1546.58 1603.33 1699.87 1707.35 1774.49 1823.79 1854.60 1895.11 1931.32 1971.10 2022.87 2057.77 2128.34 2192.74 2209.53 2241.04 2286.75 2657.20 2741.16 4366.95 4391.63 4463.23 4482.32 4566.13 4582.07 4597.12 4606.49 4699.10 4717.98 Zero-point correction= 0.181298 (Hartree/Particle) Thermal correction to Energy= 0.191648 Thermal correction to Enthalpy= 0.192592 Thermal correction to Gibbs Free Energy= 0.145050 Sum of electronic and zero-point Energies= -612.498013 Sum of electronic and thermal Energies= -612.487663 Sum of electronic and thermal Enthalpies= -612.486719 Sum of electronic and thermal Free Energies= -612.534261 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.261 40.804 100.062 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.483 34.842 28.084 Vibration 1 0.596 1.976 4.691 Vibration 2 0.606 1.942 3.284 Vibration 3 0.614 1.918 2.862 Vibration 4 0.622 1.890 2.531 Vibration 5 0.630 1.865 2.311 Vibration 6 0.649 1.805 1.929 Vibration 7 0.656 1.782 1.818 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.911 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.191400D-66 -66.718057 -153.624005 Total V=0 0.471086D+17 16.673100 38.391233 Vib (Bot) 0.194399D-80 -80.711307 -185.844652 Vib (Bot) 1 0.387650D+01 0.588439 1.354932 Vib (Bot) 2 0.187679D+01 0.273415 0.629562 Vib (Bot) 3 0.149882D+01 0.175750 0.404679 Vib (Bot) 4 0.125050D+01 0.097082 0.223540 Vib (Bot) 5 0.110483D+01 0.043296 0.099693 Vib (Bot) 6 0.882861D+00 -0.054108 -0.124588 Vib (Bot) 7 0.824697D+00 -0.083706 -0.192740 Vib (Bot) 8 0.501750D+00 -0.299512 -0.689653 Vib (Bot) 9 0.435839D+00 -0.360674 -0.830482 Vib (Bot) 10 0.425618D+00 -0.370980 -0.854212 Vib (Bot) 11 0.303480D+00 -0.517870 -1.192440 Vib (Bot) 12 0.278159D+00 -0.555707 -1.279562 Vib (Bot) 13 0.254052D+00 -0.595077 -1.370216 Vib (Bot) 14 0.247953D+00 -0.605631 -1.394517 Vib (V=0) 0.478466D+03 2.679851 6.170585 Vib (V=0) 1 0.440861D+01 0.644302 1.483559 Vib (V=0) 2 0.244225D+01 0.387790 0.892919 Vib (V=0) 3 0.208002D+01 0.318068 0.732378 Vib (V=0) 4 0.184675D+01 0.266408 0.613428 Vib (V=0) 5 0.171270D+01 0.233682 0.538074 Vib (V=0) 6 0.151461D+01 0.180302 0.415161 Vib (V=0) 7 0.146443D+01 0.165669 0.381466 Vib (V=0) 8 0.120835D+01 0.082191 0.189252 Vib (V=0) 9 0.116329D+01 0.065689 0.151254 Vib (V=0) 10 0.115662D+01 0.063191 0.145503 Vib (V=0) 11 0.108489D+01 0.035387 0.081481 Vib (V=0) 12 0.107216D+01 0.030262 0.069680 Vib (V=0) 13 0.106084D+01 0.025650 0.059062 Vib (V=0) 14 0.105810D+01 0.024529 0.056479 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105423D+07 6.022934 13.868317 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010385 -0.000008649 -0.000004796 2 6 -0.000010701 -0.000000024 -0.000003815 3 6 -0.000010738 0.000000027 -0.000003812 4 6 0.000010394 0.000008640 -0.000004803 5 1 0.000004325 0.000003458 0.000003654 6 1 0.000004317 -0.000003459 0.000003657 7 6 0.000006180 0.000018907 -0.000005068 8 1 -0.000002475 0.000004313 0.000011431 9 6 0.000006227 -0.000018944 -0.000005030 10 1 -0.000002476 -0.000004309 0.000011428 11 1 0.000003714 -0.000007426 -0.000003298 12 1 0.000003722 0.000007425 -0.000003309 13 6 0.000002590 0.000009062 0.000012860 14 1 -0.000017183 -0.000003011 0.000001992 15 1 -0.000003340 -0.000005657 -0.000008317 16 6 0.000002558 -0.000009002 0.000012829 17 1 -0.000017145 0.000002997 0.000002015 18 1 -0.000003348 0.000005661 -0.000008332 19 6 0.000004407 -0.000016182 0.000005109 20 6 0.000004383 0.000016180 0.000005113 21 8 0.000002269 -0.000000020 -0.000008517 22 8 0.000000968 0.000011043 -0.000005508 23 8 0.000000967 -0.000011030 -0.000005483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018944 RMS 0.000008002 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022358 RMS 0.000006797 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 --- -0.02457 0.00152 0.00274 0.00494 0.01036 Eigenvalues --- 0.01331 0.01363 0.01476 0.01666 0.01679 Eigenvalues --- 0.02028 0.02285 0.02598 0.02789 0.03147 Eigenvalues --- 0.03372 0.03926 0.03995 0.04048 0.04303 Eigenvalues --- 0.04346 0.04576 0.04916 0.05188 0.05814 Eigenvalues --- 0.06220 0.07299 0.07360 0.08268 0.08861 Eigenvalues --- 0.09454 0.10774 0.11293 0.11882 0.11937 Eigenvalues --- 0.13453 0.14327 0.17468 0.19096 0.23430 Eigenvalues --- 0.24004 0.25082 0.25556 0.26363 0.27711 Eigenvalues --- 0.28980 0.32628 0.33002 0.33403 0.34283 Eigenvalues --- 0.34286 0.34507 0.35674 0.35819 0.35943 Eigenvalues --- 0.35992 0.37648 0.37707 0.40600 0.41696 Eigenvalues --- 0.44483 0.90751 0.91716 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D33 1 0.56493 0.56493 -0.14566 0.14566 0.13617 D3 D46 D20 D34 D6 1 -0.13617 -0.12924 0.12924 0.12454 -0.12454 Angle between quadratic step and forces= 47.54 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024724 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62940 -0.00002 0.00000 -0.00002 -0.00002 2.62938 R2 2.65213 -0.00001 0.00000 0.00000 0.00000 2.65213 R3 2.05547 -0.00001 0.00000 -0.00002 -0.00002 2.05545 R4 4.32866 0.00001 0.00000 -0.00011 -0.00011 4.32855 R5 2.05502 -0.00001 0.00000 -0.00002 -0.00002 2.05500 R6 2.86205 0.00000 0.00000 0.00000 0.00000 2.86205 R7 2.62940 -0.00002 0.00000 -0.00002 -0.00002 2.62938 R8 4.32865 0.00001 0.00000 -0.00010 -0.00010 4.32855 R9 2.05502 -0.00001 0.00000 -0.00002 -0.00002 2.05500 R10 2.86205 0.00000 0.00000 0.00000 0.00000 2.86205 R11 2.05547 -0.00001 0.00000 -0.00002 -0.00002 2.05545 R12 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R13 2.64170 -0.00001 0.00000 -0.00004 -0.00004 2.64165 R14 2.79570 0.00000 0.00000 0.00001 0.00001 2.79571 R15 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R16 2.79570 0.00000 0.00000 0.00001 0.00001 2.79571 R17 2.06649 -0.00001 0.00000 -0.00003 -0.00003 2.06646 R18 2.07481 -0.00001 0.00000 -0.00002 -0.00002 2.07479 R19 2.94490 0.00000 0.00000 0.00002 0.00002 2.94492 R20 2.06649 -0.00001 0.00000 -0.00003 -0.00003 2.06646 R21 2.07481 -0.00001 0.00000 -0.00002 -0.00002 2.07479 R22 2.64594 0.00000 0.00000 0.00000 0.00000 2.64594 R23 2.27174 -0.00001 0.00000 -0.00002 -0.00002 2.27172 R24 2.64594 0.00000 0.00000 0.00000 0.00000 2.64594 R25 2.27174 -0.00001 0.00000 -0.00002 -0.00002 2.27172 A1 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A2 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A3 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A4 1.65446 -0.00002 0.00000 -0.00009 -0.00009 1.65437 A5 2.08815 0.00000 0.00000 0.00002 0.00002 2.08817 A6 2.08272 0.00000 0.00000 -0.00003 -0.00003 2.08270 A7 1.71679 0.00000 0.00000 -0.00009 -0.00009 1.71669 A8 1.73056 0.00002 0.00000 0.00016 0.00016 1.73072 A9 2.02650 0.00000 0.00000 0.00002 0.00002 2.02652 A10 1.65446 -0.00002 0.00000 -0.00009 -0.00009 1.65437 A11 2.08815 0.00000 0.00000 0.00002 0.00002 2.08817 A12 2.08272 0.00000 0.00000 -0.00003 -0.00003 2.08270 A13 1.71679 0.00000 0.00000 -0.00009 -0.00009 1.71669 A14 1.73056 0.00002 0.00000 0.00016 0.00016 1.73072 A15 2.02650 0.00000 0.00000 0.00002 0.00002 2.02652 A16 2.06954 0.00000 0.00000 -0.00001 -0.00001 2.06954 A17 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A18 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A19 1.58877 -0.00001 0.00000 -0.00021 -0.00021 1.58856 A20 1.86686 0.00000 0.00000 0.00001 0.00001 1.86687 A21 1.73276 0.00002 0.00000 0.00026 0.00026 1.73302 A22 2.20583 0.00000 0.00000 0.00000 0.00000 2.20583 A23 2.08131 -0.00001 0.00000 -0.00002 -0.00002 2.08129 A24 1.87251 0.00000 0.00000 0.00001 0.00001 1.87252 A25 1.86686 0.00000 0.00000 0.00001 0.00001 1.86687 A26 1.58878 -0.00001 0.00000 -0.00022 -0.00022 1.58856 A27 1.73276 0.00002 0.00000 0.00026 0.00026 1.73302 A28 2.20583 0.00000 0.00000 0.00000 0.00000 2.20583 A29 1.87251 0.00000 0.00000 0.00001 0.00001 1.87252 A30 2.08131 -0.00001 0.00000 -0.00002 -0.00002 2.08129 A31 1.93404 0.00000 0.00000 0.00004 0.00004 1.93408 A32 1.85777 0.00000 0.00000 -0.00004 -0.00004 1.85773 A33 1.96958 0.00000 0.00000 -0.00001 -0.00001 1.96957 A34 1.83983 0.00000 0.00000 0.00004 0.00004 1.83987 A35 1.94922 0.00000 0.00000 0.00003 0.00003 1.94925 A36 1.90624 0.00000 0.00000 -0.00006 -0.00006 1.90618 A37 1.96958 0.00000 0.00000 -0.00001 -0.00001 1.96957 A38 1.93404 0.00000 0.00000 0.00004 0.00004 1.93408 A39 1.85777 0.00000 0.00000 -0.00004 -0.00004 1.85773 A40 1.94922 0.00000 0.00000 0.00003 0.00003 1.94925 A41 1.90624 0.00000 0.00000 -0.00006 -0.00006 1.90618 A42 1.83983 0.00000 0.00000 0.00004 0.00004 1.83987 A43 1.88595 0.00000 0.00000 -0.00002 -0.00002 1.88594 A44 2.27664 0.00000 0.00000 0.00000 0.00000 2.27664 A45 2.12039 0.00000 0.00000 0.00002 0.00002 2.12041 A46 1.88595 0.00000 0.00000 -0.00002 -0.00002 1.88594 A47 2.27664 0.00000 0.00000 0.00000 0.00000 2.27664 A48 2.12039 0.00000 0.00000 0.00002 0.00002 2.12041 A49 1.89918 0.00000 0.00000 0.00001 0.00001 1.89919 D1 -1.18200 -0.00001 0.00000 -0.00005 -0.00005 -1.18205 D2 -2.97019 0.00000 0.00000 0.00011 0.00011 -2.97008 D3 0.62111 0.00001 0.00000 0.00008 0.00008 0.62120 D4 1.70717 -0.00001 0.00000 -0.00005 -0.00005 1.70712 D5 -0.08102 0.00000 0.00000 0.00010 0.00010 -0.08092 D6 -2.77290 0.00001 0.00000 0.00008 0.00008 -2.77282 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.89054 0.00000 0.00000 0.00000 0.00000 2.89053 D9 -2.89053 0.00000 0.00000 0.00000 0.00000 -2.89053 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.23168 0.00000 0.00000 0.00013 0.00013 -1.23156 D12 1.01523 0.00000 0.00000 0.00004 0.00004 1.01528 D13 2.95927 0.00001 0.00000 0.00016 0.00016 2.95943 D14 0.87894 0.00000 0.00000 0.00011 0.00011 0.87905 D15 3.12585 0.00000 0.00000 0.00002 0.00002 3.12588 D16 -1.21329 0.00000 0.00000 0.00014 0.00014 -1.21315 D17 2.94386 0.00001 0.00000 0.00014 0.00014 2.94400 D18 -1.09241 0.00001 0.00000 0.00006 0.00006 -1.09235 D19 0.85163 0.00001 0.00000 0.00018 0.00018 0.85180 D20 -0.58784 0.00000 0.00000 -0.00008 -0.00008 -0.58792 D21 -2.78854 0.00000 0.00000 -0.00014 -0.00014 -2.78868 D22 1.50286 0.00000 0.00000 -0.00018 -0.00018 1.50268 D23 1.17170 -0.00001 0.00000 -0.00009 -0.00009 1.17162 D24 -1.02900 -0.00001 0.00000 -0.00015 -0.00015 -1.02914 D25 -3.02078 -0.00001 0.00000 -0.00019 -0.00019 -3.02097 D26 2.98803 0.00000 0.00000 -0.00010 -0.00010 2.98793 D27 0.78733 0.00000 0.00000 -0.00016 -0.00016 0.78717 D28 -1.20445 0.00000 0.00000 -0.00020 -0.00020 -1.20466 D29 1.18200 0.00001 0.00000 0.00005 0.00005 1.18205 D30 -1.70717 0.00001 0.00000 0.00005 0.00005 -1.70712 D31 2.97019 0.00000 0.00000 -0.00011 -0.00011 2.97008 D32 0.08102 0.00000 0.00000 -0.00011 -0.00011 0.08092 D33 -0.62112 -0.00001 0.00000 -0.00008 -0.00008 -0.62120 D34 2.77290 -0.00001 0.00000 -0.00008 -0.00008 2.77282 D35 -1.01524 0.00000 0.00000 -0.00004 -0.00004 -1.01528 D36 1.23168 0.00000 0.00000 -0.00012 -0.00012 1.23156 D37 -2.95928 -0.00001 0.00000 -0.00015 -0.00015 -2.95943 D38 -3.12586 0.00000 0.00000 -0.00002 -0.00002 -3.12588 D39 -0.87894 0.00000 0.00000 -0.00010 -0.00010 -0.87905 D40 1.21329 0.00000 0.00000 -0.00013 -0.00013 1.21315 D41 1.09241 -0.00001 0.00000 -0.00005 -0.00005 1.09235 D42 -2.94386 -0.00001 0.00000 -0.00014 -0.00014 -2.94400 D43 -0.85163 -0.00001 0.00000 -0.00017 -0.00017 -0.85180 D44 2.78854 0.00000 0.00000 0.00014 0.00014 2.78868 D45 -1.50286 0.00000 0.00000 0.00018 0.00018 -1.50268 D46 0.58784 0.00000 0.00000 0.00008 0.00008 0.58792 D47 1.02900 0.00001 0.00000 0.00015 0.00015 1.02914 D48 3.02078 0.00001 0.00000 0.00019 0.00019 3.02097 D49 -1.17171 0.00001 0.00000 0.00009 0.00009 -1.17162 D50 -0.78733 0.00000 0.00000 0.00016 0.00016 -0.78717 D51 1.20445 0.00000 0.00000 0.00021 0.00021 1.20466 D52 -2.98803 0.00000 0.00000 0.00010 0.00010 -2.98793 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.82152 0.00001 0.00000 0.00028 0.00028 -1.82124 D55 1.84575 0.00002 0.00000 0.00030 0.00030 1.84605 D56 1.82153 -0.00001 0.00000 -0.00028 -0.00028 1.82124 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.61591 0.00001 0.00000 0.00002 0.00002 -2.61590 D59 -1.84574 -0.00002 0.00000 -0.00030 -0.00030 -1.84605 D60 2.61591 -0.00001 0.00000 -0.00002 -0.00002 2.61590 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.86511 -0.00001 0.00000 -0.00012 -0.00012 -1.86523 D63 1.25477 0.00000 0.00000 0.00002 0.00002 1.25479 D64 2.73466 0.00000 0.00000 -0.00001 -0.00001 2.73464 D65 -0.42865 0.00000 0.00000 0.00013 0.00013 -0.42852 D66 0.07445 0.00000 0.00000 0.00000 0.00000 0.07445 D67 -3.08885 0.00001 0.00000 0.00014 0.00014 -3.08872 D68 1.86511 0.00001 0.00000 0.00012 0.00012 1.86523 D69 -1.25477 0.00000 0.00000 -0.00002 -0.00002 -1.25479 D70 -0.07446 0.00000 0.00000 0.00001 0.00001 -0.07445 D71 3.08885 -0.00001 0.00000 -0.00013 -0.00013 3.08872 D72 -2.73466 0.00000 0.00000 0.00001 0.00001 -2.73464 D73 0.42865 0.00000 0.00000 -0.00012 -0.00012 0.42852 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.19253 0.00000 0.00000 0.00006 0.00006 2.19260 D76 -2.06256 0.00000 0.00000 0.00010 0.00010 -2.06246 D77 -2.19253 0.00000 0.00000 -0.00006 -0.00006 -2.19260 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.02809 0.00000 0.00000 0.00004 0.00004 2.02813 D80 2.06256 0.00000 0.00000 -0.00010 -0.00010 2.06246 D81 -2.02810 0.00000 0.00000 -0.00003 -0.00003 -2.02813 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -0.12234 0.00000 0.00000 0.00001 0.00001 -0.12233 D84 3.03863 0.00000 0.00000 -0.00012 -0.00012 3.03851 D85 0.12234 0.00000 0.00000 -0.00001 -0.00001 0.12233 D86 -3.03863 0.00000 0.00000 0.00012 0.00012 -3.03851 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000862 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-3.673464D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3914 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4034 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2906 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5145 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3914 -DE/DX = 0.0 ! ! R8 R(3,9) 2.2906 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5145 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0877 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0801 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3979 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4794 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0801 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4794 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0979 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5584 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0935 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0979 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4002 -DE/DX = 0.0 ! ! R23 R(19,22) 1.2022 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4002 -DE/DX = 0.0 ! ! R25 R(20,23) 1.2022 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5762 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1769 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.6479 -DE/DX = 0.0 ! ! A4 A(1,2,7) 94.7935 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.6423 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.3313 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.3646 -DE/DX = 0.0 ! ! A8 A(7,2,16) 99.1536 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.11 -DE/DX = 0.0 ! ! A10 A(4,3,9) 94.7935 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.6423 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.3313 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.3646 -DE/DX = 0.0 ! ! A14 A(9,3,13) 99.1538 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.11 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5762 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.6479 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1769 -DE/DX = 0.0 ! ! A19 A(2,7,8) 91.03 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.9633 -DE/DX = 0.0 ! ! A21 A(2,7,19) 99.2799 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.3847 -DE/DX = 0.0 ! ! A23 A(8,7,19) 119.2503 -DE/DX = 0.0 ! ! A24 A(9,7,19) 107.2871 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.9634 -DE/DX = 0.0 ! ! A26 A(3,9,10) 91.0302 -DE/DX = 0.0 ! ! A27 A(3,9,20) 99.2798 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.3847 -DE/DX = 0.0 ! ! A29 A(7,9,20) 107.287 -DE/DX = 0.0 ! ! A30 A(10,9,20) 119.2503 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.8125 -DE/DX = 0.0 ! ! A32 A(3,13,15) 106.4426 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8486 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.4144 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6822 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2193 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8486 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.8125 -DE/DX = 0.0 ! ! A39 A(2,16,18) 106.4427 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.6822 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.2193 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.4144 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.0572 -DE/DX = 0.0 ! ! A44 A(7,19,22) 130.4418 -DE/DX = 0.0 ! ! A45 A(21,19,22) 121.4895 -DE/DX = 0.0 ! ! A46 A(9,20,21) 108.0572 -DE/DX = 0.0 ! ! A47 A(9,20,23) 130.4418 -DE/DX = 0.0 ! ! A48 A(21,20,23) 121.4895 -DE/DX = 0.0 ! ! A49 A(19,21,20) 108.8148 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -67.7236 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -170.1793 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 35.5872 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 97.8135 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -4.6421 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -158.8756 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.6155 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.6154 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -70.5703 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 58.1685 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 169.5538 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 50.3594 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.0983 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -69.5165 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 168.6705 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.5907 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 48.7946 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -33.6808 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -159.7716 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 86.1077 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 67.1337 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -58.9572 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -173.0778 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 171.2014 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.1105 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.0101 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 67.7238 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -97.8134 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 170.1794 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 4.6423 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -35.5873 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 158.8756 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -58.169 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 70.5699 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -169.5542 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.0987 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -50.3598 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 69.5161 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.5903 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -168.6708 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -48.7949 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 159.7717 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -86.1077 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 33.6808 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 58.9571 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 173.0778 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -67.1338 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.1106 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.0101 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -171.2015 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0002 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -104.3655 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 105.7537 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 104.3657 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -149.8808 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -105.7533 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 149.8809 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0001 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -106.8629 -DE/DX = 0.0 ! ! D63 D(2,7,19,22) 71.893 -DE/DX = 0.0 ! ! D64 D(8,7,19,21) 156.6844 -DE/DX = 0.0 ! ! D65 D(8,7,19,22) -24.5597 -DE/DX = 0.0 ! ! D66 D(9,7,19,21) 4.2659 -DE/DX = 0.0 ! ! D67 D(9,7,19,22) -176.9782 -DE/DX = 0.0 ! ! D68 D(3,9,20,21) 106.8627 -DE/DX = 0.0 ! ! D69 D(3,9,20,23) -71.8932 -DE/DX = 0.0 ! ! D70 D(7,9,20,21) -4.2661 -DE/DX = 0.0 ! ! D71 D(7,9,20,23) 176.978 -DE/DX = 0.0 ! ! D72 D(10,9,20,21) -156.6844 -DE/DX = 0.0 ! ! D73 D(10,9,20,23) 24.5597 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 125.6229 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -118.1758 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -125.623 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) -0.0001 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.2012 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 118.1758 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.2013 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0 -DE/DX = 0.0 ! ! D83 D(7,19,21,20) -7.0096 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) 174.1007 -DE/DX = 0.0 ! ! D85 D(9,20,21,19) 7.0097 -DE/DX = 0.0 ! ! D86 D(23,20,21,19) -174.1007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RB3LYP|6-31G(d)|C10H10O3|FV611|13- Mar-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||SDATS - Exo - Hessian Optimisation - longer bonds - DFT||0 ,1|C,-2.3308377583,-0.701620378,-0.6574385621|C,-1.3905810086,-1.36723 12309,0.1228939276|C,-1.3904679005,1.3673188025,0.1229640514|C,-2.3307 80257,0.70182567,-0.6574021847|H,-2.8855088077,-1.2396341084,-1.422941 6375|H,-2.885407239,1.2399246036,-1.4228772901|C,0.4062362709,-0.69895 78539,-1.1308302166|H,0.1011076323,-1.3396678028,-1.9451283095|C,0.406 2893648,0.698968915,-1.1307965266|H,0.1012098657,1.3397408938,-1.94506 42555|H,-1.2668033487,2.4424370446,0.0160913284|H,-1.2670038634,-2.442 3539058,0.0159647489|C,-0.9846070744,0.7791796878,1.458319012|H,-0.022 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File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 17:20:02 2014.