Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2588. 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 03-Nov-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt+f req.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt=(calcfc,ts) freq rb3lyp/6-31g(d) scrf=check geom=connectivity ------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,40=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=1,70=2,71=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=1,70=5,71=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; ------------ exo_opt+freq ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.43792 1.14446 -0.20514 O -1.96717 -0.00014 0.39265 C -1.43773 -1.14455 -0.20511 C -0.38588 -0.68653 -1.14241 C -0.38597 0.68662 -1.14239 H -0.07594 -1.32041 -1.93788 H -0.07621 1.32057 -1.93786 O -1.81676 -2.23923 0.07223 O -1.8172 2.23902 0.07228 C 2.29771 0.69905 -0.65436 C 1.3724 1.36288 0.10733 C 1.37263 -1.36272 0.10696 C 2.2978 -0.69853 -0.65459 H 2.85211 1.22566 -1.40733 H 1.24269 2.4229 -0.00651 H 1.24297 -2.42271 -0.00723 H 2.85216 -1.22481 -1.40783 C 0.94113 0.77927 1.44158 H -0.01099 1.1775 1.75634 H 1.66953 1.12391 2.16779 C 0.94139 -0.77954 1.4414 H -0.01057 -1.17817 1.75616 H 1.66995 -1.12412 2.16749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4814 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.1912 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3955 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4815 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.1912 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3732 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0633 calculate D2E/DX2 analytically ! ! R9 R(4,12) 2.2606 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0633 calculate D2E/DX2 analytically ! ! R11 R(5,11) 2.2608 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.37 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.3976 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0731 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.074 calculate D2E/DX2 analytically ! ! R16 R(11,18) 1.5188 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3701 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.074 calculate D2E/DX2 analytically ! ! R19 R(12,21) 1.5188 calculate D2E/DX2 analytically ! ! R20 R(13,17) 1.0732 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.079 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0848 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5588 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.079 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0848 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 106.6678 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 122.2175 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 131.1048 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.1966 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 106.6698 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 122.2217 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 131.0987 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 108.0053 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 119.7337 calculate D2E/DX2 analytically ! ! A10 A(3,4,12) 96.3247 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 126.5963 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 107.407 calculate D2E/DX2 analytically ! ! A13 A(6,4,12) 90.481 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 108.0061 calculate D2E/DX2 analytically ! ! A15 A(1,5,7) 119.7293 calculate D2E/DX2 analytically ! ! A16 A(1,5,11) 96.322 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 126.5962 calculate D2E/DX2 analytically ! ! A18 A(4,5,11) 107.4026 calculate D2E/DX2 analytically ! ! A19 A(7,5,11) 90.494 calculate D2E/DX2 analytically ! ! A20 A(11,10,13) 118.9906 calculate D2E/DX2 analytically ! ! A21 A(11,10,14) 120.0816 calculate D2E/DX2 analytically ! ! A22 A(13,10,14) 119.3777 calculate D2E/DX2 analytically ! ! A23 A(5,11,10) 94.1885 calculate D2E/DX2 analytically ! ! A24 A(5,11,15) 98.2044 calculate D2E/DX2 analytically ! ! A25 A(5,11,18) 98.6162 calculate D2E/DX2 analytically ! ! A26 A(10,11,15) 120.0575 calculate D2E/DX2 analytically ! ! A27 A(10,11,18) 119.6035 calculate D2E/DX2 analytically ! ! A28 A(15,11,18) 115.9816 calculate D2E/DX2 analytically ! ! A29 A(4,12,13) 94.1907 calculate D2E/DX2 analytically ! ! A30 A(4,12,16) 98.1947 calculate D2E/DX2 analytically ! ! A31 A(4,12,21) 98.6186 calculate D2E/DX2 analytically ! ! A32 A(13,12,16) 120.0596 calculate D2E/DX2 analytically ! ! A33 A(13,12,21) 119.6019 calculate D2E/DX2 analytically ! ! A34 A(16,12,21) 115.9831 calculate D2E/DX2 analytically ! ! A35 A(10,13,12) 118.9898 calculate D2E/DX2 analytically ! ! A36 A(10,13,17) 119.3775 calculate D2E/DX2 analytically ! ! A37 A(12,13,17) 120.0817 calculate D2E/DX2 analytically ! ! A38 A(11,18,19) 111.4089 calculate D2E/DX2 analytically ! ! A39 A(11,18,20) 105.9834 calculate D2E/DX2 analytically ! ! A40 A(11,18,21) 112.5883 calculate D2E/DX2 analytically ! ! A41 A(19,18,20) 106.2582 calculate D2E/DX2 analytically ! ! A42 A(19,18,21) 111.67 calculate D2E/DX2 analytically ! ! A43 A(20,18,21) 108.5223 calculate D2E/DX2 analytically ! ! A44 A(12,21,18) 112.5886 calculate D2E/DX2 analytically ! ! A45 A(12,21,22) 111.4047 calculate D2E/DX2 analytically ! ! A46 A(12,21,23) 105.9875 calculate D2E/DX2 analytically ! ! A47 A(18,21,22) 111.6709 calculate D2E/DX2 analytically ! ! A48 A(18,21,23) 108.523 calculate D2E/DX2 analytically ! ! A49 A(22,21,23) 106.2567 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -6.7235 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) 174.3075 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 4.0409 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) 159.2043 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,11) -106.5946 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) -177.1168 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,7) -21.9533 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,11) 72.2478 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 6.7218 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -174.3063 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -4.0364 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) -159.2071 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,12) 106.6047 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) 177.1177 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,6) 21.947 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,12) -72.2412 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) -0.0029 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) -152.9823 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,11) 102.8952 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,1) 152.9858 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,7) 0.0064 calculate D2E/DX2 analytically ! ! D22 D(6,4,5,11) -104.1161 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,1) -102.9055 calculate D2E/DX2 analytically ! ! D24 D(12,4,5,7) 104.1151 calculate D2E/DX2 analytically ! ! D25 D(12,4,5,11) -0.0074 calculate D2E/DX2 analytically ! ! D26 D(3,4,12,13) -168.9785 calculate D2E/DX2 analytically ! ! D27 D(3,4,12,16) 69.8249 calculate D2E/DX2 analytically ! ! D28 D(3,4,12,21) -48.1775 calculate D2E/DX2 analytically ! ! D29 D(5,4,12,13) -57.8369 calculate D2E/DX2 analytically ! ! D30 D(5,4,12,16) -179.0336 calculate D2E/DX2 analytically ! ! D31 D(5,4,12,21) 62.9641 calculate D2E/DX2 analytically ! ! D32 D(6,4,12,13) 71.0245 calculate D2E/DX2 analytically ! ! D33 D(6,4,12,16) -50.1721 calculate D2E/DX2 analytically ! ! D34 D(6,4,12,21) -168.1745 calculate D2E/DX2 analytically ! ! D35 D(1,5,11,10) 168.9898 calculate D2E/DX2 analytically ! ! D36 D(1,5,11,15) -69.8145 calculate D2E/DX2 analytically ! ! D37 D(1,5,11,18) 48.1881 calculate D2E/DX2 analytically ! ! D38 D(4,5,11,10) 57.8495 calculate D2E/DX2 analytically ! ! D39 D(4,5,11,15) 179.0452 calculate D2E/DX2 analytically ! ! D40 D(4,5,11,18) -62.9522 calculate D2E/DX2 analytically ! ! D41 D(7,5,11,10) -71.0161 calculate D2E/DX2 analytically ! ! D42 D(7,5,11,15) 50.1796 calculate D2E/DX2 analytically ! ! D43 D(7,5,11,18) 168.1822 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,5) -67.448 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,15) -169.4355 calculate D2E/DX2 analytically ! ! D46 D(13,10,11,18) 34.931 calculate D2E/DX2 analytically ! ! D47 D(14,10,11,5) 98.2695 calculate D2E/DX2 analytically ! ! D48 D(14,10,11,15) -3.7181 calculate D2E/DX2 analytically ! ! D49 D(14,10,11,18) -159.3515 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,12) -0.0048 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) 165.8111 calculate D2E/DX2 analytically ! ! D52 D(14,10,13,12) -165.8242 calculate D2E/DX2 analytically ! ! D53 D(14,10,13,17) -0.0084 calculate D2E/DX2 analytically ! ! D54 D(5,11,18,19) -59.3429 calculate D2E/DX2 analytically ! ! D55 D(5,11,18,20) -174.5006 calculate D2E/DX2 analytically ! ! D56 D(5,11,18,21) 67.0054 calculate D2E/DX2 analytically ! ! D57 D(10,11,18,19) -159.192 calculate D2E/DX2 analytically ! ! D58 D(10,11,18,20) 85.6503 calculate D2E/DX2 analytically ! ! D59 D(10,11,18,21) -32.8436 calculate D2E/DX2 analytically ! ! D60 D(15,11,18,19) 44.2136 calculate D2E/DX2 analytically ! ! D61 D(15,11,18,20) -70.9441 calculate D2E/DX2 analytically ! ! D62 D(15,11,18,21) 170.562 calculate D2E/DX2 analytically ! ! D63 D(4,12,13,10) 67.4541 calculate D2E/DX2 analytically ! ! D64 D(4,12,13,17) -98.2598 calculate D2E/DX2 analytically ! ! D65 D(16,12,13,10) 169.432 calculate D2E/DX2 analytically ! ! D66 D(16,12,13,17) 3.7181 calculate D2E/DX2 analytically ! ! D67 D(21,12,13,10) -34.9287 calculate D2E/DX2 analytically ! ! D68 D(21,12,13,17) 159.3574 calculate D2E/DX2 analytically ! ! D69 D(4,12,21,18) -66.9961 calculate D2E/DX2 analytically ! ! D70 D(4,12,21,22) 59.3503 calculate D2E/DX2 analytically ! ! D71 D(4,12,21,23) 174.5065 calculate D2E/DX2 analytically ! ! D72 D(13,12,21,18) 32.8566 calculate D2E/DX2 analytically ! ! D73 D(13,12,21,22) 159.203 calculate D2E/DX2 analytically ! ! D74 D(13,12,21,23) -85.6408 calculate D2E/DX2 analytically ! ! D75 D(16,12,21,18) -170.5432 calculate D2E/DX2 analytically ! ! D76 D(16,12,21,22) -44.1968 calculate D2E/DX2 analytically ! ! D77 D(16,12,21,23) 70.9594 calculate D2E/DX2 analytically ! ! D78 D(11,18,21,12) -0.0095 calculate D2E/DX2 analytically ! ! D79 D(11,18,21,22) -126.2128 calculate D2E/DX2 analytically ! ! D80 D(11,18,21,23) 116.9908 calculate D2E/DX2 analytically ! ! D81 D(19,18,21,12) 126.1984 calculate D2E/DX2 analytically ! ! D82 D(19,18,21,22) -0.0048 calculate D2E/DX2 analytically ! ! D83 D(19,18,21,23) -116.8013 calculate D2E/DX2 analytically ! ! D84 D(20,18,21,12) -117.0042 calculate D2E/DX2 analytically ! ! D85 D(20,18,21,22) 116.7925 calculate D2E/DX2 analytically ! ! D86 D(20,18,21,23) -0.0039 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 -1.437916 1.144462 -0.205142 2 8 0 -1.967173 -0.000137 0.392652 3 6 0 -1.437728 -1.144552 -0.205111 4 6 0 -0.385876 -0.686532 -1.142415 5 6 0 -0.385975 0.686618 -1.142388 6 1 0 -0.075936 -1.320409 -1.937875 7 1 0 -0.076212 1.320572 -1.937864 8 8 0 -1.816761 -2.239226 0.072229 9 8 0 -1.817200 2.239018 0.072278 10 6 0 2.297709 0.699051 -0.654357 11 6 0 1.372403 1.362875 0.107332 12 6 0 1.372632 -1.362717 0.106961 13 6 0 2.297801 -0.698525 -0.654593 14 1 0 2.852108 1.225662 -1.407331 15 1 0 1.242690 2.422897 -0.006512 16 1 0 1.242969 -2.422707 -0.007234 17 1 0 2.852161 -1.224808 -1.407828 18 6 0 0.941128 0.779268 1.441576 19 1 0 -0.010990 1.177499 1.756339 20 1 0 1.669526 1.123913 2.167793 21 6 0 0.941385 -0.779542 1.441403 22 1 0 -0.010571 -1.178174 1.756158 23 1 0 1.669946 -1.124118 2.167493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395557 0.000000 3 C 2.289014 1.395463 0.000000 4 C 2.310369 2.308261 1.481456 0.000000 5 C 1.481428 2.308283 2.310380 1.373151 0.000000 6 H 3.306500 3.278911 2.210854 1.063306 2.181074 7 H 2.210786 3.278920 3.306508 2.181078 1.063312 8 O 3.416110 2.266895 1.191174 2.435908 3.476063 9 O 1.191164 2.266925 3.416063 3.476062 2.435932 10 C 3.788810 4.446832 4.189771 3.059358 2.727726 11 C 2.836060 3.618284 3.779106 2.975480 2.260756 12 C 3.779224 3.618362 2.836037 2.260645 2.975457 13 C 4.189772 4.446850 3.788819 2.727680 3.059284 14 H 4.456024 5.288477 5.046378 3.769776 3.293318 15 H 2.976490 4.041491 4.466629 3.689316 2.637694 16 H 4.466654 4.041505 2.976402 2.637437 3.689165 17 H 5.046251 5.288434 4.456020 3.293185 3.769553 18 C 2.916315 3.188405 3.474423 3.253693 2.906313 19 H 2.425822 2.659534 3.357795 3.466688 2.963814 20 H 3.909915 4.200023 4.520136 4.296494 3.920920 21 C 3.474763 3.188583 2.916234 2.906267 3.253842 22 H 3.358370 2.659926 2.425795 2.963830 3.466980 23 H 4.520471 4.200241 3.909898 3.920890 4.296614 6 7 8 9 10 6 H 0.000000 7 H 2.640981 0.000000 8 O 2.813400 4.443214 0.000000 9 O 4.443224 2.813405 4.478244 0.000000 10 C 3.370434 2.769329 5.107863 4.453310 0.000000 11 C 3.671590 2.506612 4.811147 3.307933 1.370046 12 C 2.506291 3.671580 3.307824 4.811312 2.384588 13 C 2.769148 3.370383 4.453274 5.107909 1.397576 14 H 3.916298 2.977504 5.999407 5.001856 1.073148 15 H 4.413760 2.585487 5.576902 3.066422 2.122361 16 H 2.584946 4.413583 3.066256 5.576973 3.358067 17 H 2.977220 3.916027 5.001845 5.999311 2.139244 18 C 4.106550 3.570519 4.311886 3.407964 2.497936 19 H 4.459930 3.697548 4.215572 2.687987 3.372011 20 H 5.087028 4.465725 5.277906 4.218044 2.922268 21 C 3.570295 4.106754 3.407739 4.312308 2.901390 22 H 3.697348 4.460251 2.687707 4.216226 3.829192 23 H 4.465499 5.087194 4.217905 5.278333 3.417729 11 12 13 14 15 11 C 0.000000 12 C 2.725592 0.000000 13 C 2.384589 1.370056 0.000000 14 H 2.121923 3.343895 2.139245 0.000000 15 H 1.073980 3.789543 3.358057 2.446608 0.000000 16 H 3.789526 1.073979 2.122392 4.226133 4.845604 17 H 3.343875 2.121936 1.073150 2.450470 4.226090 18 C 1.518816 2.560369 2.901441 3.459390 2.211202 19 H 2.160408 3.329798 3.829174 4.267137 2.496071 20 H 2.095444 3.243224 3.417875 3.767010 2.568492 21 C 2.560366 1.518817 2.497925 3.973284 3.527443 22 H 3.329891 2.160360 3.371997 4.897042 4.200641 23 H 3.243136 2.095500 2.922243 4.438282 4.182124 16 17 18 19 20 16 H 0.000000 17 H 2.446656 0.000000 18 C 3.527435 3.973345 0.000000 19 H 4.200486 4.897006 1.078978 0.000000 20 H 4.182249 4.438489 1.084774 1.730983 0.000000 21 C 2.211220 3.459400 1.558809 2.199139 2.163555 22 H 2.495951 4.267109 2.199152 2.355673 2.879544 23 H 2.568673 3.767054 2.163564 2.879589 2.248031 21 22 23 21 C 0.000000 22 H 1.078981 0.000000 23 H 1.084776 1.730970 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 1.437916 -1.144462 -0.205142 2 8 0 1.967173 0.000137 0.392652 3 6 0 1.437728 1.144551 -0.205111 4 6 0 0.385876 0.686532 -1.142415 5 6 0 0.385975 -0.686618 -1.142388 6 1 0 0.075936 1.320409 -1.937875 7 1 0 0.076212 -1.320572 -1.937864 8 8 0 1.816761 2.239226 0.072229 9 8 0 1.817200 -2.239018 0.072278 10 6 0 -2.297709 -0.699051 -0.654357 11 6 0 -1.372403 -1.362875 0.107332 12 6 0 -1.372632 1.362717 0.106961 13 6 0 -2.297801 0.698525 -0.654593 14 1 0 -2.852108 -1.225662 -1.407331 15 1 0 -1.242690 -2.422897 -0.006512 16 1 0 -1.242969 2.422707 -0.007234 17 1 0 -2.852161 1.224808 -1.407828 18 6 0 -0.941128 -0.779268 1.441576 19 1 0 0.010990 -1.177499 1.756339 20 1 0 -1.669526 -1.123913 2.167793 21 6 0 -0.941385 0.779542 1.441403 22 1 0 0.010571 1.178174 1.756158 23 1 0 -1.669946 1.124118 2.167493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022610 0.9009315 0.6866163 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 824.2956507003 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) = -612.674829994 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= 2.34D-01 1.24D-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= 1.63D-01 1.78D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.34D-03 6.46D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.92D-05 4.86D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.08D-08 2.60D-05. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.83D-11 9.36D-07. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.49D-14 2.92D-08. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 398 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 -19.15312 -19.15310 -10.32732 -10.32730 Alpha occ. eigenvalues -- -10.22487 -10.22485 -10.21911 -10.21846 -10.20439 Alpha occ. eigenvalues -- -10.20427 -10.20422 -10.20373 -1.12886 -1.06978 Alpha occ. eigenvalues -- -1.02928 -0.87407 -0.81836 -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 -0.46331 Alpha occ. eigenvalues -- -0.45314 -0.44429 -0.44338 -0.43963 -0.43094 Alpha occ. eigenvalues -- -0.41619 -0.41387 -0.39105 -0.37244 -0.37103 Alpha occ. eigenvalues -- -0.35393 -0.34408 -0.32181 -0.30303 -0.27635 Alpha occ. eigenvalues -- -0.26188 -0.24382 Alpha virt. eigenvalues -- -0.07372 -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 0.18861 Alpha virt. eigenvalues -- 0.20306 0.21613 0.22272 0.22832 0.24399 Alpha virt. eigenvalues -- 0.27340 0.29106 0.32748 0.33165 0.39991 Alpha virt. eigenvalues -- 0.40862 0.42590 0.46385 0.46428 0.46582 Alpha virt. eigenvalues -- 0.49180 0.51278 0.52845 0.53548 0.54150 Alpha virt. eigenvalues -- 0.56488 0.58094 0.59878 0.60441 0.61501 Alpha virt. eigenvalues -- 0.62314 0.64517 0.64682 0.65592 0.68524 Alpha virt. eigenvalues -- 0.70366 0.70776 0.73770 0.76351 0.77502 Alpha virt. eigenvalues -- 0.77661 0.80067 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 0.97966 0.99291 1.00949 1.01729 Alpha virt. eigenvalues -- 1.04865 1.07751 1.08554 1.10671 1.11842 Alpha virt. eigenvalues -- 1.14511 1.17585 1.19376 1.22333 1.24503 Alpha virt. eigenvalues -- 1.26278 1.30428 1.32672 1.35090 1.39100 Alpha virt. eigenvalues -- 1.39705 1.41286 1.44428 1.48311 1.48772 Alpha virt. eigenvalues -- 1.50031 1.51363 1.51505 1.61244 1.62882 Alpha virt. eigenvalues -- 1.70864 1.71217 1.71407 1.74004 1.76801 Alpha virt. eigenvalues -- 1.77573 1.78610 1.80451 1.81936 1.84009 Alpha virt. eigenvalues -- 1.85625 1.86275 1.86909 1.88684 1.91380 Alpha virt. eigenvalues -- 1.96179 1.96885 1.98159 1.99895 2.00453 Alpha virt. eigenvalues -- 2.05960 2.06270 2.08191 2.11050 2.12593 Alpha virt. eigenvalues -- 2.17222 2.19145 2.23681 2.23899 2.26028 Alpha virt. eigenvalues -- 2.26726 2.29761 2.30823 2.31776 2.37021 Alpha virt. eigenvalues -- 2.38180 2.42227 2.44604 2.47739 2.52305 Alpha virt. eigenvalues -- 2.55232 2.57799 2.60617 2.64013 2.65514 Alpha virt. eigenvalues -- 2.66989 2.67264 2.68886 2.71059 2.71838 Alpha virt. eigenvalues -- 2.74109 2.83576 2.85138 2.92219 2.94539 Alpha virt. eigenvalues -- 3.00847 3.04995 3.13395 3.15703 3.24608 Alpha virt. eigenvalues -- 4.07527 4.13332 4.14532 4.21030 4.30456 Alpha virt. eigenvalues -- 4.33808 4.40082 4.41481 4.52144 4.57169 Alpha virt. eigenvalues -- 4.59790 4.76541 4.99348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.316453 0.207945 -0.024823 -0.027576 0.327902 0.004428 2 O 0.207945 8.392643 0.207993 -0.102817 -0.102815 0.002912 3 C -0.024823 0.207993 4.316400 0.327904 -0.027579 -0.030013 4 C -0.027576 -0.102817 0.327904 5.390328 0.364214 0.368156 5 C 0.327902 -0.102815 -0.027579 0.364214 5.390294 -0.033408 6 H 0.004428 0.002912 -0.030013 0.368156 -0.033408 0.531519 7 H -0.030020 0.002912 0.004428 -0.033406 0.368154 -0.003127 8 O 0.000189 -0.063596 0.595891 -0.074380 0.003828 0.000176 9 O 0.595927 -0.063596 0.000189 0.003828 -0.074369 -0.000037 10 C 0.000323 0.000012 0.000512 -0.032421 -0.012787 -0.000327 11 C -0.003263 -0.001949 -0.000090 -0.018599 0.098487 0.001000 12 C -0.000089 -0.001948 -0.003269 0.098494 -0.018603 -0.010690 13 C 0.000512 0.000012 0.000324 -0.012791 -0.032426 -0.004700 14 H -0.000017 0.000000 0.000009 -0.000190 0.000735 -0.000016 15 H -0.000445 0.000068 -0.000007 0.001615 -0.012677 -0.000038 16 H -0.000007 0.000069 -0.000446 -0.012683 0.001616 -0.000983 17 H 0.000009 0.000000 -0.000017 0.000736 -0.000191 0.001011 18 C -0.003252 0.001587 0.000356 -0.010409 -0.006814 0.000095 19 H 0.009920 -0.000756 -0.000379 0.001065 -0.008962 -0.000024 20 H 0.000184 0.000087 -0.000073 0.000143 0.002036 0.000006 21 C 0.000357 0.001587 -0.003250 -0.006818 -0.010408 0.001149 22 H -0.000378 -0.000762 0.009924 -0.008961 0.001064 0.000130 23 H -0.000073 0.000087 0.000184 0.002036 0.000143 -0.000041 7 8 9 10 11 12 1 C -0.030020 0.000189 0.595927 0.000323 -0.003263 -0.000089 2 O 0.002912 -0.063596 -0.063596 0.000012 -0.001949 -0.001948 3 C 0.004428 0.595891 0.000189 0.000512 -0.000090 -0.003269 4 C -0.033406 -0.074380 0.003828 -0.032421 -0.018599 0.098494 5 C 0.368154 0.003828 -0.074369 -0.012787 0.098487 -0.018603 6 H -0.003127 0.000176 -0.000037 -0.000327 0.001000 -0.010690 7 H 0.531526 -0.000037 0.000176 -0.004696 -0.010684 0.001000 8 O -0.000037 7.988455 -0.000030 0.000003 0.000023 -0.000913 9 O 0.000176 -0.000030 7.988378 0.000238 -0.000914 0.000023 10 C -0.004696 0.000003 0.000238 4.892046 0.548171 -0.037614 11 C -0.010684 0.000023 -0.000914 0.548171 4.980460 -0.023660 12 C 0.001000 -0.000913 0.000023 -0.037614 -0.023660 4.980497 13 C -0.000328 0.000238 0.000003 0.515500 -0.037610 0.548156 14 H 0.001010 0.000000 -0.000001 0.373024 -0.051732 0.006154 15 H -0.000981 0.000000 0.002810 -0.040263 0.366342 0.000209 16 H -0.000038 0.002812 0.000000 0.007072 0.000209 0.366341 17 H -0.000016 -0.000001 0.000000 -0.049864 0.006154 -0.051733 18 C 0.001148 0.000036 -0.005519 -0.030791 0.382801 -0.033411 19 H 0.000129 -0.000014 0.005403 0.003436 -0.030937 0.001481 20 H -0.000041 -0.000002 -0.000015 -0.006187 -0.038293 0.001923 21 C 0.000095 -0.005524 0.000036 -0.031035 -0.033416 0.382812 22 H -0.000024 0.005409 -0.000014 0.000954 0.001482 -0.030939 23 H 0.000006 -0.000015 -0.000002 0.001849 0.001923 -0.038294 13 14 15 16 17 18 1 C 0.000512 -0.000017 -0.000445 -0.000007 0.000009 -0.003252 2 O 0.000012 0.000000 0.000068 0.000069 0.000000 0.001587 3 C 0.000324 0.000009 -0.000007 -0.000446 -0.000017 0.000356 4 C -0.012791 -0.000190 0.001615 -0.012683 0.000736 -0.010409 5 C -0.032426 0.000735 -0.012677 0.001616 -0.000191 -0.006814 6 H -0.004700 -0.000016 -0.000038 -0.000983 0.001011 0.000095 7 H -0.000328 0.001010 -0.000981 -0.000038 -0.000016 0.001148 8 O 0.000238 0.000000 0.000000 0.002812 -0.000001 0.000036 9 O 0.000003 -0.000001 0.002810 0.000000 0.000000 -0.005519 10 C 0.515500 0.373024 -0.040263 0.007072 -0.049864 -0.030791 11 C -0.037610 -0.051732 0.366342 0.000209 0.006154 0.382801 12 C 0.548156 0.006154 0.000209 0.366341 -0.051733 -0.033411 13 C 4.892063 -0.049863 0.007072 -0.040263 0.373025 -0.031041 14 H -0.049863 0.591100 -0.007563 -0.000141 -0.007566 0.005514 15 H 0.007072 -0.007563 0.563193 -0.000003 -0.000141 -0.046348 16 H -0.040263 -0.000141 -0.000003 0.563187 -0.007562 0.004913 17 H 0.373025 -0.007566 -0.000141 -0.007562 0.591100 -0.000142 18 C -0.031041 0.005514 -0.046348 0.004913 -0.000142 5.085883 19 H 0.000954 -0.000187 -0.000789 -0.000133 0.000015 0.359701 20 H 0.001848 -0.000061 -0.000720 -0.000115 -0.000003 0.377457 21 C -0.030791 -0.000142 0.004913 -0.046346 0.005514 0.324429 22 H 0.003437 0.000015 -0.000133 -0.000790 -0.000187 -0.026027 23 H -0.006188 -0.000003 -0.000115 -0.000718 -0.000061 -0.033006 19 20 21 22 23 1 C 0.009920 0.000184 0.000357 -0.000378 -0.000073 2 O -0.000756 0.000087 0.001587 -0.000762 0.000087 3 C -0.000379 -0.000073 -0.003250 0.009924 0.000184 4 C 0.001065 0.000143 -0.006818 -0.008961 0.002036 5 C -0.008962 0.002036 -0.010408 0.001064 0.000143 6 H -0.000024 0.000006 0.001149 0.000130 -0.000041 7 H 0.000129 -0.000041 0.000095 -0.000024 0.000006 8 O -0.000014 -0.000002 -0.005524 0.005409 -0.000015 9 O 0.005403 -0.000015 0.000036 -0.000014 -0.000002 10 C 0.003436 -0.006187 -0.031035 0.000954 0.001849 11 C -0.030937 -0.038293 -0.033416 0.001482 0.001923 12 C 0.001481 0.001923 0.382812 -0.030939 -0.038294 13 C 0.000954 0.001848 -0.030791 0.003437 -0.006188 14 H -0.000187 -0.000061 -0.000142 0.000015 -0.000003 15 H -0.000789 -0.000720 0.004913 -0.000133 -0.000115 16 H -0.000133 -0.000115 -0.046346 -0.000790 -0.000718 17 H 0.000015 -0.000003 0.005514 -0.000187 -0.000061 18 C 0.359701 0.377457 0.324429 -0.026027 -0.033006 19 H 0.536108 -0.034874 -0.026028 -0.008176 0.003846 20 H -0.034874 0.570228 -0.033003 0.003845 -0.012658 21 C -0.026028 -0.033003 5.085856 0.359701 0.377461 22 H -0.008176 0.003845 0.359701 0.536111 -0.034876 23 H 0.003846 -0.012658 0.377461 -0.034876 0.570229 Mulliken charges: 1 1 C 0.625794 2 O -0.479677 3 C 0.625832 4 C -0.217467 5 C -0.217435 6 H 0.172822 7 H 0.172814 8 O -0.452548 9 O -0.452513 10 C -0.097155 11 C -0.135905 12 C -0.135926 13 C -0.097145 14 H 0.139920 15 H 0.164001 16 H 0.164010 17 H 0.139919 18 C -0.317159 19 H 0.189200 20 H 0.168288 21 C -0.317150 22 H 0.189196 23 H 0.168285 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.625794 2 O -0.479677 3 C 0.625832 4 C -0.044645 5 C -0.044621 8 O -0.452548 9 O -0.452513 10 C 0.042765 11 C 0.028096 12 C 0.028084 13 C 0.042774 18 C 0.040330 21 C 0.040331 APT charges: 1 1 C -0.347803 2 O -0.205443 3 C -0.347718 4 C -0.565990 5 C -0.566020 6 H 0.542456 7 H 0.542483 8 O 0.388839 9 O 0.388991 10 C -0.408065 11 C -0.670010 12 C -0.669931 13 C -0.408021 14 H 0.617403 15 H 0.502582 16 H 0.502539 17 H 0.617365 18 C -0.890055 19 H 0.340671 20 H 0.592564 21 C -0.890110 22 H 0.340700 23 H 0.592572 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.347803 2 O -0.205443 3 C -0.347718 4 C -0.023533 5 C -0.023537 8 O 0.388839 9 O 0.388991 10 C 0.209338 11 C -0.167429 12 C -0.167392 13 C 0.209344 18 C 0.043180 21 C 0.043162 Electronic spatial extent (au): = 1840.0641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0110 Y= -0.0007 Z= -1.5972 Tot= 5.2594 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.8052 YY= -81.5083 ZZ= -68.5217 XY= 0.0002 XZ= -1.5782 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8601 YY= -4.5632 ZZ= 8.4234 XY= 0.0002 XZ= -1.5782 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1601 YYY= -0.0075 ZZZ= 1.2462 XYY= -25.4149 XXY= 0.0018 XXZ= -10.3863 XZZ= 0.4194 YZZ= 0.0004 YYZ= -4.0387 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1174.1355 YYYY= -838.3628 ZZZZ= -407.5147 XXXY= 0.0129 XXXZ= 8.8243 YYYX= -0.0018 YYYZ= -0.0013 ZZZX= 3.9186 ZZZY= -0.0009 XXYY= -358.9145 XXZZ= -243.6865 YYZZ= -188.3592 XXYZ= 0.0023 YYXZ= 1.1800 ZZXY= -0.0027 N-N= 8.242956507003D+02 E-N=-3.076303781724D+03 KE= 6.076174396763D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 212.160 -0.006 235.393 6.983 -0.007 131.789 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 0.006806644 -0.019445780 -0.010617712 2 8 -0.010224754 0.000018395 0.009414895 3 6 0.006814568 0.019419110 -0.010644992 4 6 -0.004771113 -0.014330280 0.007625653 5 6 -0.004781753 0.014336867 0.007616905 6 1 0.002565558 -0.007366316 -0.009875701 7 1 0.002576113 0.007366150 -0.009869360 8 8 -0.006240791 -0.016135205 0.004725429 9 8 -0.006242235 0.016137113 0.004720674 10 6 0.009078188 -0.005448050 -0.001835537 11 6 -0.010481909 -0.001182884 0.012640177 12 6 -0.010476928 0.001186537 0.012636173 13 6 0.009069905 0.005443015 -0.001827506 14 1 0.005426408 0.005047929 -0.007635273 15 1 -0.000813579 0.009618845 -0.000703503 16 1 -0.000806430 -0.009619196 -0.000702879 17 1 0.005429842 -0.005044347 -0.007633468 18 6 0.005994126 -0.006524900 -0.008157490 19 1 -0.007160421 0.004143118 0.003013969 20 1 0.004704670 0.003575340 0.006127241 21 6 0.005983735 0.006521093 -0.008153834 22 1 -0.007158938 -0.004140971 0.003015163 23 1 0.004709095 -0.003575582 0.006120976 ------------------------------------------------------------------- Cartesian Forces: Max 0.019445780 RMS 0.008143655 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018189956 RMS 0.004443743 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 0.03080 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 0.07311 0.08266 0.09075 Eigenvalues --- 0.10058 0.11312 0.12112 0.12189 0.12704 Eigenvalues --- 0.13729 0.14507 0.17701 0.19866 0.23720 Eigenvalues --- 0.24228 0.24989 0.25723 0.27461 0.27813 Eigenvalues --- 0.29290 0.34120 0.35311 0.35692 0.36234 Eigenvalues --- 0.37302 0.37562 0.38759 0.38810 0.38835 Eigenvalues --- 0.38944 0.41408 0.41458 0.45522 0.46360 Eigenvalues --- 0.48224 0.97425 0.98481 Eigenvectors required to have negative eigenvalues: R11 R9 D20 D18 D67 1 -0.54466 -0.54459 -0.15865 0.15861 -0.14604 D46 D59 D72 D68 D49 1 0.14603 -0.13768 0.13766 -0.13073 0.13071 RFO step: Lambda0=6.331670945D-06 Lambda=-8.23310867D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03039484 RMS(Int)= 0.00024474 Iteration 2 RMS(Cart)= 0.00023070 RMS(Int)= 0.00008406 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63722 0.00467 0.00000 0.00846 0.00844 2.64566 R2 2.79949 0.00118 0.00000 -0.00381 -0.00380 2.79569 R3 2.25097 0.01792 0.00000 0.01977 0.01977 2.27074 R4 2.63704 0.00470 0.00000 0.00862 0.00860 2.64564 R5 2.79955 0.00118 0.00000 -0.00386 -0.00385 2.79570 R6 2.25099 0.01792 0.00000 0.01975 0.01975 2.27075 R7 2.59488 0.01819 0.00000 0.04240 0.04240 2.63728 R8 2.00936 0.01253 0.00000 0.02953 0.02953 2.03888 R9 4.27200 0.00736 0.00000 0.04683 0.04683 4.31883 R10 2.00937 0.01252 0.00000 0.02952 0.02952 2.03889 R11 4.27221 0.00735 0.00000 0.04669 0.04669 4.31890 R12 2.58901 0.01781 0.00000 0.03755 0.03756 2.62657 R13 2.64104 0.00526 0.00000 0.01067 0.01069 2.65173 R14 2.02796 0.01064 0.00000 0.02590 0.02590 2.05386 R15 2.02953 0.00967 0.00000 0.02401 0.02401 2.05354 R16 2.87015 0.00066 0.00000 -0.00733 -0.00734 2.86281 R17 2.58903 0.01780 0.00000 0.03753 0.03754 2.62657 R18 2.02953 0.00967 0.00000 0.02401 0.02401 2.05354 R19 2.87015 0.00066 0.00000 -0.00734 -0.00734 2.86281 R20 2.02796 0.01064 0.00000 0.02590 0.02590 2.05386 R21 2.03897 0.00872 0.00000 0.02549 0.02549 2.06446 R22 2.04993 0.00840 0.00000 0.02329 0.02329 2.07321 R23 2.94572 0.00330 0.00000 0.00046 0.00045 2.94618 R24 2.03898 0.00872 0.00000 0.02549 0.02549 2.06447 R25 2.04993 0.00840 0.00000 0.02328 0.02328 2.07321 A1 1.86170 0.00560 0.00000 0.02265 0.02268 1.88439 A2 2.13310 -0.00374 0.00000 -0.01221 -0.01223 2.12087 A3 2.28821 -0.00186 0.00000 -0.01048 -0.01049 2.27772 A4 1.92329 -0.00446 0.00000 -0.02325 -0.02320 1.90009 A5 1.86174 0.00560 0.00000 0.02262 0.02265 1.88439 A6 2.13317 -0.00374 0.00000 -0.01227 -0.01229 2.12088 A7 2.28810 -0.00185 0.00000 -0.01038 -0.01040 2.27770 A8 1.88505 -0.00337 0.00000 -0.01147 -0.01153 1.87352 A9 2.08975 0.00025 0.00000 -0.00556 -0.00605 2.08370 A10 1.68118 0.00461 0.00000 0.03881 0.03891 1.72009 A11 2.20952 0.00216 0.00000 0.00028 0.00009 2.20961 A12 1.87461 -0.00103 0.00000 -0.00677 -0.00673 1.86787 A13 1.57919 -0.00098 0.00000 0.00640 0.00648 1.58567 A14 1.88506 -0.00337 0.00000 -0.01148 -0.01155 1.87352 A15 2.08967 0.00025 0.00000 -0.00550 -0.00599 2.08369 A16 1.68114 0.00461 0.00000 0.03882 0.03892 1.72005 A17 2.20952 0.00216 0.00000 0.00028 0.00008 2.20961 A18 1.87453 -0.00103 0.00000 -0.00673 -0.00669 1.86784 A19 1.57942 -0.00098 0.00000 0.00627 0.00635 1.58576 A20 2.07678 -0.00184 0.00000 -0.00701 -0.00697 2.06981 A21 2.09582 0.00104 0.00000 0.00193 0.00192 2.09773 A22 2.08353 0.00081 0.00000 0.00425 0.00422 2.08776 A23 1.64390 0.00055 0.00000 0.01053 0.01056 1.65446 A24 1.71399 -0.00089 0.00000 -0.00105 -0.00102 1.71297 A25 1.72118 0.00185 0.00000 0.00927 0.00926 1.73044 A26 2.09540 -0.00038 0.00000 -0.00560 -0.00564 2.08976 A27 2.08747 -0.00097 0.00000 -0.00469 -0.00480 2.08268 A28 2.02426 0.00071 0.00000 0.00244 0.00238 2.02664 A29 1.64394 0.00055 0.00000 0.01052 0.01054 1.65448 A30 1.71382 -0.00089 0.00000 -0.00093 -0.00090 1.71292 A31 1.72122 0.00184 0.00000 0.00925 0.00924 1.73046 A32 2.09544 -0.00038 0.00000 -0.00562 -0.00567 2.08977 A33 2.08745 -0.00097 0.00000 -0.00468 -0.00479 2.08266 A34 2.02429 0.00071 0.00000 0.00243 0.00237 2.02666 A35 2.07676 -0.00184 0.00000 -0.00700 -0.00696 2.06980 A36 2.08353 0.00081 0.00000 0.00425 0.00422 2.08775 A37 2.09582 0.00104 0.00000 0.00193 0.00192 2.09774 A38 1.94445 -0.00098 0.00000 -0.00890 -0.00889 1.93557 A39 1.84976 -0.00046 0.00000 0.00609 0.00602 1.85578 A40 1.96504 0.00196 0.00000 0.00388 0.00383 1.96887 A41 1.85456 -0.00035 0.00000 -0.01205 -0.01204 1.84252 A42 1.94901 -0.00068 0.00000 0.00182 0.00182 1.95083 A43 1.89407 0.00043 0.00000 0.00901 0.00898 1.90305 A44 1.96504 0.00196 0.00000 0.00387 0.00382 1.96886 A45 1.94438 -0.00098 0.00000 -0.00884 -0.00883 1.93555 A46 1.84983 -0.00046 0.00000 0.00603 0.00596 1.85579 A47 1.94902 -0.00068 0.00000 0.00180 0.00180 1.95083 A48 1.89408 0.00043 0.00000 0.00900 0.00897 1.90305 A49 1.85453 -0.00035 0.00000 -0.01201 -0.01201 1.84252 D1 -0.11735 0.00003 0.00000 -0.00653 -0.00644 -0.12378 D2 3.04224 -0.00021 0.00000 -0.00458 -0.00444 3.03780 D3 0.07053 0.00013 0.00000 0.00482 0.00480 0.07533 D4 2.77864 -0.00131 0.00000 -0.02924 -0.02906 2.74958 D5 -1.86043 0.00026 0.00000 -0.00026 -0.00015 -1.86058 D6 -3.09127 0.00038 0.00000 0.00266 0.00259 -3.08868 D7 -0.38316 -0.00106 0.00000 -0.03140 -0.03127 -0.41443 D8 1.26096 0.00051 0.00000 -0.00242 -0.00236 1.25860 D9 0.11732 -0.00003 0.00000 0.00654 0.00644 0.12376 D10 -3.04222 0.00021 0.00000 0.00455 0.00441 -3.03781 D11 -0.07045 -0.00013 0.00000 -0.00484 -0.00482 -0.07527 D12 -2.77869 0.00131 0.00000 0.02932 0.02913 -2.74956 D13 1.86060 -0.00026 0.00000 0.00019 0.00008 1.86068 D14 3.09129 -0.00038 0.00000 -0.00264 -0.00257 3.08872 D15 0.38305 0.00106 0.00000 0.03152 0.03139 0.41444 D16 -1.26085 -0.00051 0.00000 0.00240 0.00234 -1.25851 D17 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D18 -2.67005 0.00233 0.00000 0.03925 0.03933 -2.63072 D19 1.79586 0.00342 0.00000 0.03636 0.03640 1.83225 D20 2.67011 -0.00234 0.00000 -0.03934 -0.03942 2.63069 D21 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D22 -1.81717 0.00109 0.00000 -0.00300 -0.00304 -1.82021 D23 -1.79604 -0.00342 0.00000 -0.03630 -0.03634 -1.83238 D24 1.81715 -0.00109 0.00000 0.00294 0.00297 1.82012 D25 -0.00013 0.00000 0.00000 0.00004 0.00004 -0.00009 D26 -2.94923 0.00007 0.00000 -0.00592 -0.00584 -2.95507 D27 1.21867 0.00049 0.00000 -0.00223 -0.00214 1.21654 D28 -0.84086 -0.00048 0.00000 -0.00678 -0.00665 -0.84751 D29 -1.00944 -0.00206 0.00000 -0.00516 -0.00514 -1.01459 D30 -3.12473 -0.00163 0.00000 -0.00148 -0.00144 -3.12616 D31 1.09893 -0.00261 0.00000 -0.00603 -0.00595 1.09298 D32 1.23961 -0.00040 0.00000 -0.00402 -0.00419 1.23542 D33 -0.87567 0.00003 0.00000 -0.00033 -0.00048 -0.87615 D34 -2.93520 -0.00094 0.00000 -0.00489 -0.00500 -2.94019 D35 2.94943 -0.00007 0.00000 0.00585 0.00578 2.95521 D36 -1.21849 -0.00050 0.00000 0.00218 0.00208 -1.21641 D37 0.84104 0.00048 0.00000 0.00672 0.00659 0.84763 D38 1.00966 0.00206 0.00000 0.00510 0.00508 1.01474 D39 3.12493 0.00163 0.00000 0.00143 0.00138 3.12631 D40 -1.09872 0.00261 0.00000 0.00597 0.00589 -1.09283 D41 -1.23946 0.00039 0.00000 0.00401 0.00417 -1.23529 D42 0.87580 -0.00003 0.00000 0.00033 0.00048 0.87628 D43 2.93533 0.00094 0.00000 0.00488 0.00499 2.94032 D44 -1.17719 -0.00144 0.00000 -0.00356 -0.00353 -1.18072 D45 -2.95721 -0.00066 0.00000 -0.00762 -0.00758 -2.96479 D46 0.60966 0.00084 0.00000 0.01262 0.01258 0.62224 D47 1.71513 -0.00127 0.00000 -0.00669 -0.00667 1.70846 D48 -0.06489 -0.00049 0.00000 -0.01075 -0.01072 -0.07561 D49 -2.78121 0.00102 0.00000 0.00949 0.00945 -2.77176 D50 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00004 D51 2.89395 0.00021 0.00000 -0.00334 -0.00336 2.89059 D52 -2.89418 -0.00021 0.00000 0.00348 0.00349 -2.89069 D53 -0.00015 0.00000 0.00000 0.00008 0.00008 -0.00006 D54 -1.03573 -0.00031 0.00000 0.00320 0.00316 -1.03257 D55 -3.04561 0.00086 0.00000 0.01847 0.01844 -3.02717 D56 1.16947 -0.00045 0.00000 0.00154 0.00148 1.17094 D57 -2.77842 -0.00182 0.00000 -0.01361 -0.01360 -2.79203 D58 1.49488 -0.00065 0.00000 0.00166 0.00167 1.49655 D59 -0.57323 -0.00197 0.00000 -0.01526 -0.01529 -0.58852 D60 0.77167 -0.00014 0.00000 0.00765 0.00767 0.77935 D61 -1.23821 0.00103 0.00000 0.02292 0.02295 -1.21526 D62 2.97687 -0.00028 0.00000 0.00600 0.00599 2.98286 D63 1.17730 0.00144 0.00000 0.00349 0.00346 1.18075 D64 -1.71496 0.00127 0.00000 0.00658 0.00656 -1.70840 D65 2.95715 0.00066 0.00000 0.00767 0.00763 2.96477 D66 0.06489 0.00049 0.00000 0.01077 0.01073 0.07562 D67 -0.60962 -0.00085 0.00000 -0.01266 -0.01263 -0.62225 D68 2.78131 -0.00102 0.00000 -0.00957 -0.00953 2.77178 D69 -1.16930 0.00045 0.00000 -0.00158 -0.00152 -1.17082 D70 1.03586 0.00031 0.00000 -0.00322 -0.00318 1.03268 D71 3.04571 -0.00086 0.00000 -0.01846 -0.01842 3.02729 D72 0.57346 0.00197 0.00000 0.01520 0.01522 0.58868 D73 2.77862 0.00182 0.00000 0.01357 0.01356 2.79218 D74 -1.49471 0.00065 0.00000 -0.00167 -0.00168 -1.49640 D75 -2.97654 0.00028 0.00000 -0.00616 -0.00615 -2.98269 D76 -0.77138 0.00013 0.00000 -0.00779 -0.00781 -0.77919 D77 1.23848 -0.00104 0.00000 -0.02303 -0.02305 1.21542 D78 -0.00017 0.00000 0.00000 0.00005 0.00005 -0.00011 D79 -2.20283 0.00030 0.00000 0.00740 0.00743 -2.19540 D80 2.04187 0.00086 0.00000 0.01550 0.01554 2.05742 D81 2.20258 -0.00030 0.00000 -0.00736 -0.00738 2.19520 D82 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00009 D83 -2.03857 0.00055 0.00000 0.00809 0.00811 -2.03046 D84 -2.04211 -0.00086 0.00000 -0.01548 -0.01552 -2.05763 D85 2.03841 -0.00056 0.00000 -0.00813 -0.00814 2.03027 D86 -0.00007 0.00000 0.00000 -0.00003 -0.00003 -0.00010 Item Value Threshold Converged? Maximum Force 0.018190 0.000450 NO RMS Force 0.004444 0.000300 NO Maximum Displacement 0.140374 0.001800 NO RMS Displacement 0.030359 0.001200 NO Predicted change in Energy=-4.269725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.486360 1.138766 -0.229019 2 8 0 -2.041456 -0.000142 0.366652 3 6 0 -1.486177 -1.138905 -0.229102 4 6 0 -0.403656 -0.697744 -1.135857 5 6 0 -0.403750 0.697846 -1.135784 6 1 0 -0.096331 -1.340987 -1.945722 7 1 0 -0.096513 1.341212 -1.945586 8 8 0 -1.879670 -2.242531 0.037515 9 8 0 -1.880042 2.242301 0.037682 10 6 0 2.326838 0.701873 -0.656227 11 6 0 1.384846 1.366844 0.119883 12 6 0 1.385098 -1.366693 0.119546 13 6 0 2.326954 -0.701360 -0.656418 14 1 0 2.884001 1.239191 -1.419191 15 1 0 1.257057 2.440401 0.010199 16 1 0 1.257464 -2.440239 0.009575 17 1 0 2.884162 -1.238374 -1.419565 18 6 0 0.975119 0.779395 1.454818 19 1 0 0.014188 1.184472 1.780409 20 1 0 1.709016 1.137267 2.187583 21 6 0 0.975347 -0.779654 1.454653 22 1 0 0.014563 -1.185081 1.780246 23 1 0 1.709420 -1.137469 2.187269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400024 0.000000 3 C 2.277671 1.400014 0.000000 4 C 2.316759 2.329500 1.479420 0.000000 5 C 1.479417 2.329502 2.316760 1.395590 0.000000 6 H 3.320907 3.305821 2.217949 1.078930 2.215253 7 H 2.217940 3.305825 3.320914 2.215251 1.078932 8 O 3.414513 2.272183 1.201628 2.437578 3.492962 9 O 1.201626 2.272186 3.414508 3.492961 2.437581 10 C 3.861846 4.541046 4.255583 3.105571 2.772382 11 C 2.901306 3.697173 3.826662 3.006351 2.285461 12 C 3.826760 3.697268 2.901321 2.285426 3.006352 13 C 4.255596 4.541078 3.861867 2.772383 3.105530 14 H 4.530635 5.383801 5.115674 3.826315 3.344052 15 H 3.045951 4.118677 4.515976 3.730867 2.666094 16 H 4.516057 4.118792 3.045981 2.666013 3.730825 17 H 5.115628 5.383818 4.530669 3.344027 3.826205 18 C 3.003886 3.300228 3.545905 3.285507 2.935838 19 H 2.508293 2.761827 3.418671 3.495989 2.985909 20 H 4.006294 4.321519 4.607666 4.344640 3.962529 21 C 3.546137 3.300376 3.003863 2.935830 3.285617 22 H 3.419091 2.762163 2.508353 2.985977 3.496231 23 H 4.607896 4.321716 4.006332 3.962526 4.344715 6 7 8 9 10 6 H 0.000000 7 H 2.682199 0.000000 8 O 2.815370 4.467164 0.000000 9 O 4.467155 2.815367 4.484832 0.000000 10 C 3.421669 2.818480 5.181265 4.533461 0.000000 11 C 3.713887 2.541897 4.867385 3.381224 1.389921 12 C 2.541776 3.713851 3.381203 4.867513 2.401596 13 C 2.818464 3.421586 4.533480 5.181287 1.403234 14 H 3.977051 3.028360 6.077578 5.081812 1.086856 15 H 4.467234 2.620203 5.636458 3.143468 2.147332 16 H 2.619981 4.467133 3.143482 5.636570 3.385221 17 H 3.028318 3.976856 5.081880 6.077525 2.158206 18 C 4.148216 3.609263 4.392107 3.507180 2.507920 19 H 4.502689 3.730932 4.285875 2.782841 3.393883 20 H 5.146380 4.514932 5.378149 4.327183 2.942537 21 C 3.609174 4.148322 3.507051 4.392410 2.911574 22 H 3.730876 4.502923 2.782702 4.286375 3.852740 23 H 4.514839 5.146430 4.327144 5.378458 3.442361 11 12 13 14 15 11 C 0.000000 12 C 2.733537 0.000000 13 C 2.401599 1.389921 0.000000 14 H 2.152326 3.377137 2.158209 0.000000 15 H 1.086686 3.810816 3.385221 2.476491 0.000000 16 H 3.810810 1.086685 2.147337 4.269099 4.880640 17 H 3.377130 2.152329 1.086857 2.477566 4.269085 18 C 1.514934 2.560611 2.911600 3.480686 2.219314 19 H 2.160858 3.338608 3.852710 4.298402 2.501144 20 H 2.105510 3.263666 3.442490 3.794706 2.577484 21 C 2.560616 1.514932 2.507906 3.997209 3.540419 22 H 3.338682 2.160849 3.393887 4.934285 4.221490 23 H 3.263589 2.105518 2.942464 4.476015 4.212531 16 17 18 19 20 16 H 0.000000 17 H 2.476503 0.000000 18 C 3.540408 3.997238 0.000000 19 H 4.221388 4.934244 1.092467 0.000000 20 H 4.212620 4.476176 1.097097 1.743691 0.000000 21 C 2.219320 3.480679 1.559049 2.210822 2.179459 22 H 2.501099 4.298398 2.210823 2.369554 2.903514 23 H 2.577561 3.794660 2.179461 2.903577 2.274736 21 22 23 21 C 0.000000 22 H 1.092468 0.000000 23 H 1.097097 1.743696 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 1.476047 -1.138793 -0.197300 2 8 0 2.020838 0.000086 0.407865 3 6 0 1.475911 1.138878 -0.197317 4 6 0 0.409137 0.697766 -1.122571 5 6 0 0.409203 -0.697824 -1.122538 6 1 0 0.115800 1.341039 -1.937583 7 1 0 0.115927 -1.341160 -1.937525 8 8 0 1.864781 2.242488 0.076062 9 8 0 1.865062 -2.242344 0.076099 10 6 0 -2.329230 -0.701810 -0.690019 11 6 0 -1.400740 -1.366823 0.102158 12 6 0 -1.400932 1.366714 0.101900 13 6 0 -2.329315 0.701423 -0.690170 14 1 0 -2.873199 -1.239094 -1.462470 15 1 0 -1.271104 -2.440380 -0.005344 16 1 0 -1.271404 2.440260 -0.005827 17 1 0 -2.873304 1.238471 -1.462771 18 6 0 -1.014023 -0.779423 1.443961 19 1 0 -0.058842 -1.184529 1.786019 20 1 0 -1.760422 -1.137302 2.163983 21 6 0 -1.014217 0.779626 1.443839 22 1 0 -0.059168 1.185024 1.785922 23 1 0 -1.760776 1.137434 2.163731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960491 0.8657046 0.6655323 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 815.7453402350 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: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000010 0.006256 0.000011 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) = -612.679243349 A.U. after 13 cycles NFock= 13 Conv=0.60D-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 -0.000040947 -0.000948524 -0.000899959 2 8 -0.000637360 0.000001643 0.000202233 3 6 -0.000041774 0.000945356 -0.000902666 4 6 -0.000224184 -0.001512150 0.000972915 5 6 -0.000228942 0.001512736 0.000972267 6 1 -0.000124222 -0.000298462 -0.000840422 7 1 -0.000121395 0.000298911 -0.000838510 8 8 -0.000254416 -0.000765392 0.000216208 9 8 -0.000254776 0.000766217 0.000215890 10 6 0.000838141 -0.000566964 -0.000203712 11 6 -0.000887592 -0.000018743 0.000857184 12 6 -0.000887492 0.000018908 0.000856084 13 6 0.000835986 0.000566518 -0.000203679 14 1 0.000263265 0.000287018 -0.000456753 15 1 0.000144305 0.000551660 0.000056831 16 1 0.000146343 -0.000552031 0.000058005 17 1 0.000264903 -0.000286981 -0.000455392 18 6 0.000867434 -0.000614098 -0.000521258 19 1 -0.000357231 0.000211483 0.000265758 20 1 0.000095959 0.000355358 0.000452438 21 6 0.000864966 0.000614041 -0.000520857 22 1 -0.000357278 -0.000210776 0.000265563 23 1 0.000096306 -0.000355727 0.000451833 ------------------------------------------------------------------- Cartesian Forces: Max 0.001512736 RMS 0.000589328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001630492 RMS 0.000337991 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 0.02397 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 0.23720 Eigenvalues --- 0.24179 0.24988 0.25722 0.27315 0.27792 Eigenvalues --- 0.29290 0.34114 0.35311 0.35577 0.36115 Eigenvalues --- 0.37302 0.37567 0.38745 0.38758 0.38835 Eigenvalues --- 0.38945 0.41351 0.41408 0.45521 0.46234 Eigenvalues --- 0.47805 0.97424 0.98322 Eigenvectors required to have negative eigenvalues: R11 R9 D20 D18 D67 1 0.54622 0.54616 0.15717 -0.15714 0.14539 D46 D59 D72 D68 D49 1 -0.14537 0.13757 -0.13756 0.13069 -0.13068 RFO step: Lambda0=1.027952528D-07 Lambda=-1.17077478D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00648015 RMS(Int)= 0.00001678 Iteration 2 RMS(Cart)= 0.00001847 RMS(Int)= 0.00000796 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64566 0.00022 0.00000 0.00028 0.00027 2.64593 R2 2.79569 0.00002 0.00000 -0.00006 -0.00006 2.79563 R3 2.27074 0.00083 0.00000 0.00102 0.00102 2.27176 R4 2.64564 0.00022 0.00000 0.00030 0.00029 2.64593 R5 2.79570 0.00002 0.00000 -0.00007 -0.00006 2.79564 R6 2.27075 0.00083 0.00000 0.00101 0.00101 2.27176 R7 2.63728 0.00163 0.00000 0.00403 0.00405 2.64133 R8 2.03888 0.00077 0.00000 0.00220 0.00220 2.04109 R9 4.31883 0.00102 0.00000 0.00979 0.00979 4.32862 R10 2.03889 0.00077 0.00000 0.00220 0.00220 2.04109 R11 4.31890 0.00102 0.00000 0.00973 0.00974 4.32863 R12 2.62657 0.00125 0.00000 0.00264 0.00263 2.62920 R13 2.65173 0.00001 0.00000 0.00049 0.00048 2.65221 R14 2.05386 0.00060 0.00000 0.00160 0.00160 2.05546 R15 2.05354 0.00052 0.00000 0.00148 0.00148 2.05502 R16 2.86281 0.00008 0.00000 -0.00079 -0.00079 2.86202 R17 2.62657 0.00125 0.00000 0.00263 0.00263 2.62920 R18 2.05354 0.00052 0.00000 0.00148 0.00148 2.05502 R19 2.86281 0.00008 0.00000 -0.00079 -0.00079 2.86202 R20 2.05386 0.00060 0.00000 0.00160 0.00160 2.05546 R21 2.06446 0.00047 0.00000 0.00195 0.00195 2.06641 R22 2.07321 0.00048 0.00000 0.00157 0.00157 2.07479 R23 2.94618 0.00013 0.00000 -0.00117 -0.00116 2.94501 R24 2.06447 0.00047 0.00000 0.00194 0.00194 2.06641 R25 2.07321 0.00048 0.00000 0.00157 0.00157 2.07479 A1 1.88439 0.00032 0.00000 0.00151 0.00152 1.88591 A2 2.12087 -0.00016 0.00000 -0.00049 -0.00049 2.12038 A3 2.27772 -0.00015 0.00000 -0.00102 -0.00102 2.27669 A4 1.90009 -0.00010 0.00000 -0.00098 -0.00098 1.89911 A5 1.88439 0.00032 0.00000 0.00151 0.00152 1.88591 A6 2.12088 -0.00016 0.00000 -0.00049 -0.00050 2.12038 A7 2.27770 -0.00015 0.00000 -0.00101 -0.00101 2.27669 A8 1.87352 -0.00027 0.00000 -0.00094 -0.00095 1.87257 A9 2.08370 -0.00009 0.00000 -0.00209 -0.00215 2.08155 A10 1.72009 0.00076 0.00000 0.01029 0.01028 1.73037 A11 2.20961 0.00014 0.00000 -0.00303 -0.00305 2.20656 A12 1.86787 -0.00018 0.00000 -0.00094 -0.00094 1.86693 A13 1.58567 -0.00008 0.00000 0.00321 0.00322 1.58889 A14 1.87352 -0.00027 0.00000 -0.00094 -0.00095 1.87257 A15 2.08369 -0.00009 0.00000 -0.00208 -0.00213 2.08155 A16 1.72005 0.00076 0.00000 0.01031 0.01030 1.73035 A17 2.20961 0.00014 0.00000 -0.00303 -0.00305 2.20656 A18 1.86784 -0.00017 0.00000 -0.00092 -0.00092 1.86692 A19 1.58576 -0.00008 0.00000 0.00314 0.00315 1.58892 A20 2.06981 -0.00009 0.00000 -0.00021 -0.00021 2.06960 A21 2.09773 0.00004 0.00000 -0.00024 -0.00024 2.09750 A22 2.08776 0.00006 0.00000 0.00044 0.00044 2.08820 A23 1.65446 -0.00005 0.00000 -0.00008 -0.00008 1.65438 A24 1.71297 -0.00012 0.00000 0.00343 0.00343 1.71640 A25 1.73044 0.00044 0.00000 -0.00028 -0.00028 1.73016 A26 2.08976 -0.00005 0.00000 -0.00147 -0.00147 2.08829 A27 2.08268 -0.00015 0.00000 0.00023 0.00023 2.08291 A28 2.02664 0.00008 0.00000 -0.00009 -0.00009 2.02656 A29 1.65448 -0.00005 0.00000 -0.00010 -0.00009 1.65439 A30 1.71292 -0.00012 0.00000 0.00348 0.00348 1.71640 A31 1.73046 0.00044 0.00000 -0.00030 -0.00030 1.73016 A32 2.08977 -0.00005 0.00000 -0.00148 -0.00148 2.08829 A33 2.08266 -0.00015 0.00000 0.00024 0.00024 2.08290 A34 2.02666 0.00008 0.00000 -0.00010 -0.00010 2.02656 A35 2.06980 -0.00009 0.00000 -0.00020 -0.00020 2.06960 A36 2.08775 0.00006 0.00000 0.00045 0.00045 2.08820 A37 2.09774 0.00004 0.00000 -0.00024 -0.00024 2.09750 A38 1.93557 -0.00002 0.00000 -0.00136 -0.00136 1.93421 A39 1.85578 -0.00001 0.00000 0.00183 0.00182 1.85760 A40 1.96887 0.00011 0.00000 0.00073 0.00073 1.96959 A41 1.84252 -0.00011 0.00000 -0.00258 -0.00258 1.83994 A42 1.95083 -0.00009 0.00000 -0.00145 -0.00145 1.94938 A43 1.90305 0.00010 0.00000 0.00290 0.00290 1.90594 A44 1.96886 0.00011 0.00000 0.00073 0.00073 1.96959 A45 1.93555 -0.00002 0.00000 -0.00135 -0.00135 1.93420 A46 1.85579 -0.00001 0.00000 0.00182 0.00181 1.85760 A47 1.95083 -0.00009 0.00000 -0.00145 -0.00145 1.94938 A48 1.90305 0.00010 0.00000 0.00290 0.00290 1.90595 A49 1.84252 -0.00011 0.00000 -0.00258 -0.00258 1.83995 D1 -0.12378 0.00001 0.00000 0.00111 0.00111 -0.12268 D2 3.03780 -0.00008 0.00000 0.00083 0.00083 3.03863 D3 0.07533 -0.00001 0.00000 -0.00065 -0.00065 0.07467 D4 2.74958 -0.00036 0.00000 -0.01266 -0.01265 2.73693 D5 -1.86058 -0.00004 0.00000 -0.00343 -0.00344 -1.86402 D6 -3.08868 0.00009 0.00000 -0.00033 -0.00033 -3.08901 D7 -0.41443 -0.00027 0.00000 -0.01234 -0.01233 -0.42676 D8 1.25860 0.00006 0.00000 -0.00311 -0.00312 1.25548 D9 0.12376 -0.00001 0.00000 -0.00109 -0.00109 0.12267 D10 -3.03781 0.00007 0.00000 -0.00083 -0.00083 -3.03864 D11 -0.07527 0.00001 0.00000 0.00062 0.00062 -0.07465 D12 -2.74956 0.00036 0.00000 0.01266 0.01265 -2.73690 D13 1.86068 0.00004 0.00000 0.00337 0.00338 1.86406 D14 3.08872 -0.00009 0.00000 0.00032 0.00032 3.08904 D15 0.41444 0.00027 0.00000 0.01236 0.01235 0.42678 D16 -1.25851 -0.00006 0.00000 0.00307 0.00307 -1.25544 D17 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D18 -2.63072 0.00048 0.00000 0.01275 0.01274 -2.61798 D19 1.83225 0.00067 0.00000 0.01083 0.01082 1.84308 D20 2.63069 -0.00048 0.00000 -0.01275 -0.01275 2.61794 D21 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D22 -1.82021 0.00019 0.00000 -0.00194 -0.00194 -1.82215 D23 -1.83238 -0.00067 0.00000 -0.01076 -0.01075 -1.84313 D24 1.82012 -0.00019 0.00000 0.00197 0.00197 1.82209 D25 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00004 D26 -2.95507 -0.00013 0.00000 -0.00326 -0.00326 -2.95834 D27 1.21654 -0.00004 0.00000 -0.00237 -0.00236 1.21417 D28 -0.84751 -0.00021 0.00000 -0.00309 -0.00309 -0.85060 D29 -1.01459 -0.00017 0.00000 -0.00057 -0.00057 -1.01515 D30 -3.12616 -0.00009 0.00000 0.00033 0.00033 -3.12583 D31 1.09298 -0.00025 0.00000 -0.00040 -0.00040 1.09258 D32 1.23542 -0.00010 0.00000 -0.00279 -0.00280 1.23262 D33 -0.87615 -0.00002 0.00000 -0.00189 -0.00191 -0.87805 D34 -2.94019 -0.00018 0.00000 -0.00262 -0.00263 -2.94283 D35 2.95521 0.00013 0.00000 0.00320 0.00320 2.95840 D36 -1.21641 0.00004 0.00000 0.00230 0.00230 -1.21411 D37 0.84763 0.00021 0.00000 0.00303 0.00303 0.85066 D38 1.01474 0.00017 0.00000 0.00049 0.00048 1.01523 D39 3.12631 0.00009 0.00000 -0.00041 -0.00041 3.12590 D40 -1.09283 0.00025 0.00000 0.00032 0.00032 -1.09251 D41 -1.23529 0.00010 0.00000 0.00273 0.00274 -1.23255 D42 0.87628 0.00002 0.00000 0.00183 0.00184 0.87812 D43 2.94032 0.00018 0.00000 0.00256 0.00257 2.94289 D44 -1.18072 -0.00027 0.00000 -0.00123 -0.00123 -1.18196 D45 -2.96479 -0.00009 0.00000 -0.00489 -0.00489 -2.96968 D46 0.62224 0.00018 0.00000 -0.00156 -0.00156 0.62069 D47 1.70846 -0.00025 0.00000 -0.00116 -0.00116 1.70730 D48 -0.07561 -0.00007 0.00000 -0.00482 -0.00482 -0.08042 D49 -2.77176 0.00020 0.00000 -0.00148 -0.00148 -2.77325 D50 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D51 2.89059 0.00002 0.00000 0.00003 0.00003 2.89062 D52 -2.89069 -0.00001 0.00000 0.00005 0.00005 -2.89064 D53 -0.00006 0.00000 0.00000 0.00006 0.00006 -0.00001 D54 -1.03257 -0.00003 0.00000 0.00338 0.00338 -1.02919 D55 -3.02717 0.00011 0.00000 0.00608 0.00608 -3.02109 D56 1.17094 -0.00007 0.00000 0.00092 0.00092 1.17186 D57 -2.79203 -0.00019 0.00000 0.00358 0.00358 -2.78845 D58 1.49655 -0.00005 0.00000 0.00628 0.00628 1.50284 D59 -0.58852 -0.00023 0.00000 0.00112 0.00112 -0.58740 D60 0.77935 0.00010 0.00000 0.00715 0.00715 0.78649 D61 -1.21526 0.00024 0.00000 0.00985 0.00985 -1.20541 D62 2.98286 0.00006 0.00000 0.00468 0.00469 2.98754 D63 1.18075 0.00027 0.00000 0.00120 0.00120 1.18196 D64 -1.70840 0.00025 0.00000 0.00110 0.00110 -1.70730 D65 2.96477 0.00009 0.00000 0.00491 0.00491 2.96968 D66 0.07562 0.00007 0.00000 0.00481 0.00481 0.08043 D67 -0.62225 -0.00018 0.00000 0.00156 0.00156 -0.62069 D68 2.77178 -0.00020 0.00000 0.00145 0.00145 2.77324 D69 -1.17082 0.00007 0.00000 -0.00100 -0.00100 -1.17182 D70 1.03268 0.00003 0.00000 -0.00345 -0.00345 1.02923 D71 3.02729 -0.00011 0.00000 -0.00615 -0.00616 3.02113 D72 0.58868 0.00023 0.00000 -0.00123 -0.00123 0.58745 D73 2.79218 0.00019 0.00000 -0.00368 -0.00368 2.78850 D74 -1.49640 0.00005 0.00000 -0.00638 -0.00638 -1.50278 D75 -2.98269 -0.00006 0.00000 -0.00481 -0.00481 -2.98750 D76 -0.77919 -0.00010 0.00000 -0.00726 -0.00726 -0.78645 D77 1.21542 -0.00024 0.00000 -0.00997 -0.00997 1.20545 D78 -0.00011 0.00000 0.00000 0.00007 0.00007 -0.00004 D79 -2.19540 0.00001 0.00000 0.00248 0.00248 -2.19292 D80 2.05742 0.00013 0.00000 0.00470 0.00470 2.06212 D81 2.19520 -0.00001 0.00000 -0.00235 -0.00235 2.19285 D82 -0.00009 0.00000 0.00000 0.00006 0.00006 -0.00003 D83 -2.03046 0.00012 0.00000 0.00228 0.00228 -2.02818 D84 -2.05763 -0.00013 0.00000 -0.00456 -0.00456 -2.06219 D85 2.03027 -0.00012 0.00000 -0.00215 -0.00216 2.02811 D86 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00004 Item Value Threshold Converged? Maximum Force 0.001630 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.031185 0.001800 NO RMS Displacement 0.006472 0.001200 NO Predicted change in Energy=-5.864501D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496708 1.138460 -0.234026 2 8 0 -2.057959 -0.000186 0.356697 3 6 0 -1.496523 -1.138655 -0.234192 4 6 0 -0.406086 -0.698810 -1.132004 5 6 0 -0.406193 0.698921 -1.131893 6 1 0 -0.101240 -1.340075 -1.945919 7 1 0 -0.101427 1.340362 -1.945699 8 8 0 -1.892205 -2.242826 0.029322 9 8 0 -1.892573 2.242528 0.029642 10 6 0 2.330497 0.701994 -0.657232 11 6 0 1.389919 1.367392 0.122713 12 6 0 1.390167 -1.367235 0.122412 13 6 0 2.330620 -0.701495 -0.657391 14 1 0 2.885507 1.240137 -1.422390 15 1 0 1.265853 2.442437 0.015606 16 1 0 1.266293 -2.442278 0.015066 17 1 0 2.885722 -1.239366 -1.422675 18 6 0 0.982908 0.779109 1.457639 19 1 0 0.020352 1.183132 1.783198 20 1 0 1.714611 1.140231 2.192248 21 6 0 0.983077 -0.779324 1.457476 22 1 0 0.020620 -1.183624 1.782982 23 1 0 1.714885 -1.140441 2.191983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400168 0.000000 3 C 2.277114 1.400168 0.000000 4 C 2.317624 2.330877 1.479387 0.000000 5 C 1.479385 2.330876 2.317622 1.397731 0.000000 6 H 3.319795 3.305463 2.217520 1.080097 2.216560 7 H 2.217520 3.305467 3.319801 2.216560 1.080097 8 O 3.414508 2.272462 1.202164 2.437461 3.494357 9 O 1.202163 2.272462 3.414507 3.494357 2.437460 10 C 3.875190 4.558470 4.267673 3.110714 2.777550 11 C 2.917582 3.716568 3.839166 3.011501 2.290613 12 C 3.839218 3.716622 2.917601 2.290606 3.011510 13 C 4.267682 4.558490 3.875208 2.777557 3.110702 14 H 4.541625 5.398278 5.125686 3.831243 3.348521 15 H 3.065031 4.138898 4.529607 3.738960 2.674386 16 H 4.529669 4.138982 3.065080 2.674379 3.738965 17 H 5.125683 5.398306 4.541663 3.348535 3.831215 18 C 3.023137 3.326596 3.561978 3.289347 2.939678 19 H 2.524413 2.784694 3.429499 3.495992 2.985659 20 H 4.024845 4.347652 4.625183 4.350871 3.967679 21 C 3.562079 3.326660 3.023124 2.939671 3.289395 22 H 3.429676 2.784834 2.524428 2.985677 3.496090 23 H 4.625283 4.347736 4.024857 3.967676 4.350906 6 7 8 9 10 6 H 0.000000 7 H 2.680437 0.000000 8 O 2.814976 4.466187 0.000000 9 O 4.466179 2.814974 4.485354 0.000000 10 C 3.426967 2.825228 5.193701 4.547456 0.000000 11 C 3.719297 2.550132 4.880034 3.398423 1.391314 12 C 2.550103 3.719276 3.398425 4.880100 2.402867 13 C 2.825249 3.426918 4.547475 5.193712 1.403489 14 H 3.981486 3.034085 6.088106 5.093451 1.087705 15 H 4.474809 2.632630 5.650240 3.164778 2.148329 16 H 2.632577 4.474777 3.164822 5.650315 3.386881 17 H 3.034117 3.981408 5.093507 6.088096 2.159411 18 C 4.153375 3.615729 4.408907 3.528337 2.508908 19 H 4.504183 3.734196 4.297807 2.802956 3.394696 20 H 5.154964 4.523345 5.397448 4.347839 2.948034 21 C 3.615700 4.153411 3.528273 4.409044 2.912359 22 H 3.734170 4.504272 2.802879 4.298026 3.853016 23 H 4.523317 5.154977 4.347811 5.397588 3.448416 11 12 13 14 15 11 C 0.000000 12 C 2.734626 0.000000 13 C 2.402868 1.391314 0.000000 14 H 2.154141 3.379474 2.159411 0.000000 15 H 1.087468 3.813195 3.386881 2.477224 0.000000 16 H 3.813195 1.087468 2.148329 4.271805 4.884715 17 H 3.379472 2.154142 1.087705 2.479503 4.271803 18 C 1.514517 2.560368 2.912365 3.482384 2.219499 19 H 2.160295 3.337510 3.853003 4.299786 2.502299 20 H 2.107131 3.267548 3.448459 3.800867 2.575828 21 C 2.560372 1.514516 2.508903 3.998887 3.541002 22 H 3.337537 2.160293 3.394697 4.935241 4.221675 23 H 3.267523 2.107131 2.948006 4.483437 4.216072 16 17 18 19 20 16 H 0.000000 17 H 2.477226 0.000000 18 C 3.540997 3.998894 0.000000 19 H 4.221642 4.935226 1.093497 0.000000 20 H 4.216098 4.483486 1.097929 1.743466 0.000000 21 C 2.219499 3.482380 1.558434 2.210015 2.181679 22 H 2.502287 4.299785 2.210015 2.366756 2.904722 23 H 2.575846 3.800842 2.181680 2.904744 2.280673 21 22 23 21 C 0.000000 22 H 1.093497 0.000000 23 H 1.097929 1.743468 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 1.484508 -1.138536 -0.194691 2 8 0 2.033163 0.000041 0.407881 3 6 0 1.484444 1.138579 -0.194705 4 6 0 0.413271 0.698852 -1.115472 5 6 0 0.413304 -0.698879 -1.115454 6 1 0 0.125788 1.340187 -1.935625 7 1 0 0.125833 -1.340250 -1.935584 8 8 0 1.874505 2.242711 0.077216 9 8 0 1.874636 -2.242642 0.077239 10 6 0 -2.332837 -0.701840 -0.698941 11 6 0 -1.409047 -1.367339 0.100732 12 6 0 -1.409148 1.367287 0.100611 13 6 0 -2.332886 0.701649 -0.699007 14 1 0 -2.871523 -1.239902 -1.475735 15 1 0 -1.282793 -2.442384 -0.003793 16 1 0 -1.282970 2.442331 -0.004010 17 1 0 -2.871604 1.239601 -1.475855 18 6 0 -1.030409 -0.779168 1.444029 19 1 0 -0.074996 -1.183263 1.789902 20 1 0 -1.777546 -1.140300 2.162930 21 6 0 -1.030495 0.779266 1.443970 22 1 0 -0.075137 1.183493 1.789842 23 1 0 -1.777698 1.140373 2.162815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1957863 0.8590239 0.6614603 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 814.4039740051 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: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000014 0.001440 0.000014 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 -0.000058911 0.000029062 -0.000060403 2 8 -0.000051919 -0.000000112 -0.000052966 3 6 -0.000059136 -0.000029086 -0.000060491 4 6 -0.000068327 -0.000061741 0.000062051 5 6 -0.000068476 0.000061448 0.000062446 6 1 -0.000001531 0.000021387 -0.000030472 7 1 -0.000001470 -0.000021267 -0.000030265 8 8 -0.000004873 0.000021107 -0.000014653 9 8 -0.000004807 -0.000021042 -0.000014479 10 6 0.000033949 0.000002788 -0.000003481 11 6 0.000004733 0.000013000 0.000009503 12 6 0.000004782 -0.000013189 0.000009559 13 6 0.000033978 -0.000002766 -0.000003469 14 1 -0.000008230 -0.000000565 -0.000002131 15 1 0.000013042 -0.000003357 0.000007371 16 1 0.000013155 0.000003324 0.000007424 17 1 -0.000008184 0.000000563 -0.000002049 18 6 0.000092457 -0.000022975 0.000035387 19 1 0.000031094 0.000001853 0.000018442 20 1 -0.000007250 0.000011997 0.000004541 21 6 0.000092414 0.000023417 0.000035234 22 1 0.000030819 -0.000001817 0.000018370 23 1 -0.000007310 -0.000012029 0.000004531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092457 RMS 0.000033516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174647 RMS 0.000041851 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 0.01493 0.01501 0.01697 0.01785 Eigenvalues --- 0.02071 0.02397 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 0.23708 Eigenvalues --- 0.24169 0.24988 0.25722 0.27267 0.27756 Eigenvalues --- 0.29290 0.34112 0.35311 0.35557 0.36096 Eigenvalues --- 0.37302 0.37564 0.38750 0.38758 0.38835 Eigenvalues --- 0.38946 0.41353 0.41408 0.45521 0.46243 Eigenvalues --- 0.47799 0.97424 0.98324 Eigenvectors required to have negative eigenvalues: R11 R9 D20 D18 D67 1 0.54977 0.54973 0.15150 -0.15146 0.14694 D46 D72 D59 D68 D49 1 -0.14692 -0.13904 0.13898 0.13211 -0.13211 RFO step: Lambda0=1.825006147D-07 Lambda=-3.07182544D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00141344 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 2.64593 -0.00001 0.00000 0.00001 0.00001 2.64594 R2 2.79563 0.00001 0.00000 0.00007 0.00007 2.79570 R3 2.27176 -0.00002 0.00000 -0.00002 -0.00002 2.27174 R4 2.64593 -0.00001 0.00000 0.00001 0.00001 2.64594 R5 2.79564 0.00001 0.00000 0.00006 0.00006 2.79570 R6 2.27176 -0.00002 0.00000 -0.00002 -0.00002 2.27174 R7 2.64133 0.00009 0.00000 0.00037 0.00037 2.64170 R8 2.04109 0.00001 0.00000 0.00007 0.00007 2.04116 R9 4.32862 0.00017 0.00000 0.00004 0.00004 4.32866 R10 2.04109 0.00001 0.00000 0.00007 0.00007 2.04116 R11 4.32863 0.00017 0.00000 0.00001 0.00001 4.32864 R12 2.62920 0.00000 0.00000 0.00019 0.00019 2.62940 R13 2.65221 -0.00004 0.00000 -0.00008 -0.00008 2.65213 R14 2.05546 0.00000 0.00000 0.00001 0.00001 2.05547 R15 2.05502 -0.00001 0.00000 0.00001 0.00001 2.05502 R16 2.86202 0.00003 0.00000 0.00003 0.00003 2.86205 R17 2.62920 0.00000 0.00000 0.00019 0.00019 2.62940 R18 2.05502 -0.00001 0.00000 0.00001 0.00001 2.05502 R19 2.86202 0.00003 0.00000 0.00003 0.00003 2.86205 R20 2.05546 0.00000 0.00000 0.00001 0.00001 2.05547 R21 2.06641 -0.00002 0.00000 0.00008 0.00008 2.06649 R22 2.07479 0.00000 0.00000 0.00002 0.00002 2.07481 R23 2.94501 0.00001 0.00000 -0.00011 -0.00011 2.94490 R24 2.06641 -0.00002 0.00000 0.00008 0.00008 2.06649 R25 2.07479 0.00000 0.00000 0.00002 0.00002 2.07481 A1 1.88591 0.00002 0.00000 0.00005 0.00005 1.88595 A2 2.12038 -0.00001 0.00000 0.00001 0.00001 2.12039 A3 2.27669 -0.00001 0.00000 -0.00005 -0.00005 2.27664 A4 1.89911 0.00000 0.00000 0.00006 0.00006 1.89918 A5 1.88591 0.00002 0.00000 0.00005 0.00005 1.88595 A6 2.12038 -0.00001 0.00000 0.00001 0.00001 2.12039 A7 2.27669 -0.00001 0.00000 -0.00005 -0.00005 2.27664 A8 1.87257 -0.00002 0.00000 -0.00005 -0.00005 1.87251 A9 2.08155 -0.00002 0.00000 -0.00024 -0.00024 2.08131 A10 1.73037 0.00014 0.00000 0.00239 0.00239 1.73276 A11 2.20656 0.00001 0.00000 -0.00073 -0.00073 2.20583 A12 1.86693 -0.00002 0.00000 -0.00007 -0.00007 1.86686 A13 1.58889 -0.00004 0.00000 -0.00012 -0.00012 1.58877 A14 1.87257 -0.00002 0.00000 -0.00006 -0.00006 1.87251 A15 2.08155 -0.00002 0.00000 -0.00024 -0.00024 2.08131 A16 1.73035 0.00014 0.00000 0.00241 0.00241 1.73276 A17 2.20656 0.00001 0.00000 -0.00073 -0.00073 2.20583 A18 1.86692 -0.00002 0.00000 -0.00006 -0.00006 1.86686 A19 1.58892 -0.00004 0.00000 -0.00014 -0.00014 1.58878 A20 2.06960 0.00001 0.00000 -0.00005 -0.00005 2.06954 A21 2.09750 -0.00001 0.00000 -0.00002 -0.00002 2.09748 A22 2.08820 0.00000 0.00000 0.00005 0.00005 2.08825 A23 1.65438 -0.00005 0.00000 0.00008 0.00008 1.65446 A24 1.71640 -0.00002 0.00000 0.00038 0.00038 1.71678 A25 1.73016 0.00012 0.00000 0.00040 0.00040 1.73056 A26 2.08829 -0.00001 0.00000 -0.00014 -0.00014 2.08815 A27 2.08291 -0.00002 0.00000 -0.00019 -0.00019 2.08272 A28 2.02656 0.00001 0.00000 -0.00005 -0.00005 2.02650 A29 1.65439 -0.00005 0.00000 0.00007 0.00007 1.65446 A30 1.71640 -0.00002 0.00000 0.00038 0.00038 1.71679 A31 1.73016 0.00012 0.00000 0.00040 0.00040 1.73055 A32 2.08829 -0.00001 0.00000 -0.00014 -0.00014 2.08815 A33 2.08290 -0.00003 0.00000 -0.00018 -0.00018 2.08272 A34 2.02656 0.00001 0.00000 -0.00006 -0.00006 2.02650 A35 2.06960 0.00001 0.00000 -0.00005 -0.00005 2.06955 A36 2.08820 0.00000 0.00000 0.00005 0.00005 2.08825 A37 2.09750 -0.00001 0.00000 -0.00002 -0.00002 2.09748 A38 1.93421 0.00001 0.00000 -0.00016 -0.00016 1.93404 A39 1.85760 0.00000 0.00000 0.00017 0.00017 1.85777 A40 1.96959 -0.00001 0.00000 -0.00001 -0.00001 1.96958 A41 1.83994 -0.00001 0.00000 -0.00011 -0.00011 1.83983 A42 1.94938 -0.00001 0.00000 -0.00016 -0.00016 1.94922 A43 1.90594 0.00002 0.00000 0.00029 0.00029 1.90624 A44 1.96959 -0.00001 0.00000 -0.00001 -0.00001 1.96958 A45 1.93420 0.00001 0.00000 -0.00016 -0.00016 1.93404 A46 1.85760 0.00000 0.00000 0.00017 0.00017 1.85778 A47 1.94938 -0.00001 0.00000 -0.00016 -0.00016 1.94922 A48 1.90595 0.00002 0.00000 0.00029 0.00029 1.90624 A49 1.83995 -0.00001 0.00000 -0.00012 -0.00012 1.83983 D1 -0.12268 0.00001 0.00000 0.00033 0.00033 -0.12234 D2 3.03863 -0.00002 0.00000 -0.00001 -0.00001 3.03863 D3 0.07467 -0.00001 0.00000 -0.00021 -0.00021 0.07446 D4 2.73693 -0.00006 0.00000 -0.00227 -0.00227 2.73466 D5 -1.86402 -0.00003 0.00000 -0.00109 -0.00109 -1.86510 D6 -3.08901 0.00003 0.00000 0.00017 0.00017 -3.08884 D7 -0.42676 -0.00002 0.00000 -0.00189 -0.00189 -0.42865 D8 1.25548 0.00001 0.00000 -0.00071 -0.00071 1.25478 D9 0.12267 -0.00001 0.00000 -0.00033 -0.00033 0.12234 D10 -3.03864 0.00002 0.00000 0.00001 0.00001 -3.03863 D11 -0.07465 0.00001 0.00000 0.00020 0.00020 -0.07445 D12 -2.73690 0.00006 0.00000 0.00225 0.00225 -2.73466 D13 1.86406 0.00003 0.00000 0.00105 0.00105 1.86511 D14 3.08904 -0.00003 0.00000 -0.00018 -0.00018 3.08886 D15 0.42678 0.00002 0.00000 0.00187 0.00187 0.42865 D16 -1.25544 -0.00001 0.00000 0.00067 0.00067 -1.25476 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D18 -2.61798 0.00007 0.00000 0.00206 0.00206 -2.61592 D19 1.84308 0.00014 0.00000 0.00266 0.00266 1.84574 D20 2.61794 -0.00007 0.00000 -0.00203 -0.00203 2.61591 D21 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D22 -1.82215 0.00007 0.00000 0.00062 0.00062 -1.82153 D23 -1.84313 -0.00014 0.00000 -0.00262 -0.00262 -1.84576 D24 1.82209 -0.00007 0.00000 -0.00057 -0.00057 1.82152 D25 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D26 -2.95834 -0.00005 0.00000 -0.00093 -0.00093 -2.95927 D27 1.21417 -0.00002 0.00000 -0.00087 -0.00087 1.21330 D28 -0.85060 -0.00006 0.00000 -0.00102 -0.00102 -0.85162 D29 -1.01515 -0.00002 0.00000 -0.00007 -0.00007 -1.01523 D30 -3.12583 0.00000 0.00000 -0.00002 -0.00002 -3.12585 D31 1.09258 -0.00003 0.00000 -0.00016 -0.00016 1.09242 D32 1.23262 -0.00003 0.00000 -0.00093 -0.00093 1.23169 D33 -0.87805 -0.00001 0.00000 -0.00088 -0.00088 -0.87893 D34 -2.94283 -0.00004 0.00000 -0.00102 -0.00102 -2.94385 D35 2.95840 0.00005 0.00000 0.00088 0.00088 2.95928 D36 -1.21411 0.00002 0.00000 0.00083 0.00083 -1.21328 D37 0.85066 0.00006 0.00000 0.00097 0.00097 0.85164 D38 1.01523 0.00002 0.00000 0.00002 0.00002 1.01525 D39 3.12590 0.00000 0.00000 -0.00003 -0.00003 3.12587 D40 -1.09251 0.00003 0.00000 0.00011 0.00011 -1.09240 D41 -1.23255 0.00003 0.00000 0.00088 0.00088 -1.23167 D42 0.87812 0.00001 0.00000 0.00083 0.00083 0.87895 D43 2.94289 0.00004 0.00000 0.00097 0.00097 2.94387 D44 -1.18196 -0.00006 0.00000 -0.00005 -0.00005 -1.18200 D45 -2.96968 0.00000 0.00000 -0.00051 -0.00051 -2.97019 D46 0.62069 0.00005 0.00000 0.00043 0.00043 0.62112 D47 1.70730 -0.00006 0.00000 -0.00013 -0.00013 1.70716 D48 -0.08042 0.00000 0.00000 -0.00060 -0.00060 -0.08102 D49 -2.77325 0.00005 0.00000 0.00034 0.00034 -2.77290 D50 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D51 2.89062 0.00000 0.00000 -0.00009 -0.00009 2.89053 D52 -2.89064 0.00000 0.00000 0.00010 0.00010 -2.89054 D53 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D54 -1.02919 -0.00002 0.00000 0.00019 0.00020 -1.02900 D55 -3.02109 -0.00001 0.00000 0.00031 0.00031 -3.02078 D56 1.17186 -0.00003 0.00000 -0.00015 -0.00015 1.17171 D57 -2.78845 -0.00003 0.00000 -0.00009 -0.00009 -2.78854 D58 1.50284 -0.00002 0.00000 0.00003 0.00003 1.50286 D59 -0.58740 -0.00004 0.00000 -0.00044 -0.00044 -0.58784 D60 0.78649 0.00002 0.00000 0.00084 0.00084 0.78733 D61 -1.20541 0.00003 0.00000 0.00096 0.00096 -1.20445 D62 2.98754 0.00001 0.00000 0.00049 0.00049 2.98803 D63 1.18196 0.00006 0.00000 0.00004 0.00004 1.18200 D64 -1.70730 0.00006 0.00000 0.00013 0.00013 -1.70717 D65 2.96968 0.00000 0.00000 0.00051 0.00051 2.97019 D66 0.08043 0.00000 0.00000 0.00059 0.00059 0.08102 D67 -0.62069 -0.00005 0.00000 -0.00042 -0.00042 -0.62111 D68 2.77324 -0.00005 0.00000 -0.00034 -0.00034 2.77290 D69 -1.17182 0.00003 0.00000 0.00011 0.00011 -1.17170 D70 1.02923 0.00002 0.00000 -0.00023 -0.00023 1.02900 D71 3.02113 0.00001 0.00000 -0.00035 -0.00035 3.02078 D72 0.58745 0.00004 0.00000 0.00039 0.00039 0.58784 D73 2.78850 0.00003 0.00000 0.00004 0.00004 2.78854 D74 -1.50278 0.00002 0.00000 -0.00008 -0.00008 -1.50286 D75 -2.98750 -0.00001 0.00000 -0.00053 -0.00053 -2.98803 D76 -0.78645 -0.00002 0.00000 -0.00087 -0.00087 -0.78733 D77 1.20545 -0.00003 0.00000 -0.00100 -0.00100 1.20446 D78 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D79 -2.19292 0.00000 0.00000 0.00039 0.00039 -2.19253 D80 2.06212 0.00001 0.00000 0.00044 0.00044 2.06256 D81 2.19285 0.00000 0.00000 -0.00032 -0.00032 2.19254 D82 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D83 -2.02818 0.00001 0.00000 0.00009 0.00009 -2.02809 D84 -2.06219 -0.00001 0.00000 -0.00037 -0.00037 -2.06256 D85 2.02811 -0.00001 0.00000 -0.00002 -0.00002 2.02810 D86 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.006814 0.001800 NO RMS Displacement 0.001413 0.001200 NO Predicted change in Energy=-1.444670D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498848 1.138470 -0.235217 2 8 0 -2.061564 -0.000218 0.354038 3 6 0 -1.498659 -1.138703 -0.235431 4 6 0 -0.406212 -0.698905 -1.130876 5 6 0 -0.406324 0.699022 -1.130740 6 1 0 -0.101061 -1.339542 -1.945222 7 1 0 -0.101276 1.339866 -1.944963 8 8 0 -1.895021 -2.242858 0.027066 9 8 0 -1.895395 2.242511 0.027484 10 6 0 2.330745 0.701967 -0.657357 11 6 0 1.390405 1.367356 0.123065 12 6 0 1.390647 -1.367194 0.122786 13 6 0 2.330868 -0.701479 -0.657501 14 1 0 2.885342 1.240150 -1.422794 15 1 0 1.266689 2.442477 0.016275 16 1 0 1.267119 -2.442314 0.015775 17 1 0 2.885561 -1.239409 -1.423047 18 6 0 0.984578 0.779095 1.458377 19 1 0 0.022112 1.182994 1.784495 20 1 0 1.716586 1.140511 2.192554 21 6 0 0.984716 -0.779279 1.458218 22 1 0 0.022322 -1.183415 1.784252 23 1 0 1.716788 -1.140715 2.192323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400172 0.000000 3 C 2.277173 1.400173 0.000000 4 C 2.317759 2.330949 1.479420 0.000000 5 C 1.479421 2.330949 2.317759 1.397927 0.000000 6 H 3.319409 3.305142 2.217432 1.080136 2.216374 7 H 2.217431 3.305142 3.319410 2.216373 1.080136 8 O 3.414546 2.272462 1.202151 2.437452 3.494480 9 O 1.202151 2.272462 3.414547 3.494480 2.437452 10 C 3.877437 4.561618 4.269710 3.110883 2.777705 11 C 2.920366 3.720174 3.841294 3.011583 2.290618 12 C 3.841315 3.720197 2.920380 2.290629 3.011591 13 C 4.269715 4.561627 3.877446 2.777714 3.110881 14 H 4.543326 5.400697 5.127206 3.831381 3.348609 15 H 3.067878 4.142235 4.531595 3.739362 2.674743 16 H 4.531621 4.142269 3.067904 2.674756 3.739372 17 H 5.127211 5.400710 4.543342 3.348623 3.831379 18 C 3.027345 3.332548 3.565586 3.289834 2.940161 19 H 2.528742 2.790681 3.432655 3.496339 2.986031 20 H 4.029032 4.353829 4.629010 4.351426 3.968116 21 C 3.565611 3.332563 3.027340 2.940161 3.289844 22 H 3.432691 2.790708 2.528736 2.986028 3.496354 23 H 4.629034 4.353845 4.029031 3.968120 4.351435 6 7 8 9 10 6 H 0.000000 7 H 2.679408 0.000000 8 O 2.814994 4.465684 0.000000 9 O 4.465682 2.814992 4.485369 0.000000 10 C 3.426373 2.824813 5.195914 4.550004 0.000000 11 C 3.718814 2.550020 4.882303 3.401692 1.391417 12 C 2.550022 3.718816 3.401700 4.882328 2.402880 13 C 2.824823 3.426364 4.550013 5.195920 1.403446 14 H 3.980747 3.033561 6.089771 5.095437 1.087710 15 H 4.474581 2.633160 5.652334 3.168420 2.148341 16 H 2.633160 4.474582 3.168444 5.652364 3.386873 17 H 3.033579 3.980734 5.095459 6.089774 2.159407 18 C 4.153519 3.616112 4.412816 3.533169 2.508873 19 H 4.504348 3.734794 4.301211 2.808291 3.394674 20 H 5.155162 4.523650 5.401873 4.352969 2.948136 21 C 3.616105 4.153528 3.533149 4.412851 2.912308 22 H 3.734779 4.504361 2.808260 4.301261 3.852912 23 H 4.523647 5.155169 4.352955 5.401908 3.448637 11 12 13 14 15 11 C 0.000000 12 C 2.734550 0.000000 13 C 2.402880 1.391416 0.000000 14 H 2.154228 3.379523 2.159408 0.000000 15 H 1.087471 3.813175 3.386873 2.477205 0.000000 16 H 3.813174 1.087471 2.148341 4.271846 4.884791 17 H 3.379523 2.154228 1.087710 2.479559 4.271846 18 C 1.514531 2.560323 2.912307 3.482330 2.219478 19 H 2.160223 3.337307 3.852912 4.299773 2.502373 20 H 2.107283 3.267838 3.448635 3.800876 2.575600 21 C 2.560324 1.514530 2.508873 3.998838 3.540963 22 H 3.337308 2.160221 3.394672 4.935149 4.221526 23 H 3.267840 2.107284 2.948138 4.483649 4.216282 16 17 18 19 20 16 H 0.000000 17 H 2.477205 0.000000 18 C 3.540962 3.998837 0.000000 19 H 4.221524 4.935149 1.093539 0.000000 20 H 4.216281 4.483648 1.097941 1.743433 0.000000 21 C 2.219477 3.482330 1.558375 2.209882 2.181852 22 H 2.502370 4.299772 2.209882 2.366409 2.904802 23 H 2.575602 3.800878 2.181852 2.904801 2.281226 21 22 23 21 C 0.000000 22 H 1.093539 0.000000 23 H 1.097941 1.743433 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 1.486155 -1.138579 -0.194000 2 8 0 2.035743 0.000014 0.407698 3 6 0 1.486135 1.138594 -0.194008 4 6 0 0.413788 0.698959 -1.113506 5 6 0 0.413796 -0.698968 -1.113498 6 1 0 0.126822 1.339693 -1.934362 7 1 0 0.126838 -1.339715 -1.934346 8 8 0 1.876655 2.242696 0.077320 9 8 0 1.876697 -2.242673 0.077330 10 6 0 -2.333100 -0.701753 -0.700947 11 6 0 -1.410351 -1.367283 0.100080 12 6 0 -1.410390 1.367267 0.100050 13 6 0 -2.333119 0.701694 -0.700963 14 1 0 -2.870621 -1.239825 -1.478547 15 1 0 -1.284375 -2.442403 -0.004039 16 1 0 -1.284441 2.442388 -0.004095 17 1 0 -2.870655 1.239734 -1.478576 18 6 0 -1.034203 -0.779174 1.444121 19 1 0 -0.079238 -1.183174 1.791471 20 1 0 -1.782343 -1.140603 2.161846 21 6 0 -1.034225 0.779201 1.444104 22 1 0 -0.079271 1.183236 1.791443 23 1 0 -1.782375 1.140624 2.161822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958794 0.8577874 0.6606988 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 814.1897535983 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: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000331 0.000009 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 9 cycles NFock= 9 Conv=0.38D-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 -0.000004288 0.000016494 0.000005072 2 8 -0.000002288 -0.000000074 -0.000008473 3 6 -0.000004383 -0.000016368 0.000005048 4 6 -0.000006220 0.000018954 -0.000005094 5 6 -0.000006359 -0.000019138 -0.000004959 6 1 0.000002492 0.000004319 0.000011488 7 1 0.000002473 -0.000004314 0.000011454 8 8 -0.000000958 0.000011175 -0.000005575 9 8 -0.000000912 -0.000011205 -0.000005475 10 6 -0.000010409 0.000008673 -0.000004799 11 6 0.000010687 0.000000003 -0.000003853 12 6 0.000010643 -0.000000056 -0.000003798 13 6 -0.000010326 -0.000008674 -0.000004765 14 1 -0.000004287 -0.000003449 0.000003653 15 1 -0.000003666 -0.000007413 -0.000003252 16 1 -0.000003717 0.000007432 -0.000003329 17 1 -0.000004351 0.000003457 0.000003618 18 6 -0.000002660 0.000009150 0.000012884 19 1 0.000017224 -0.000003031 0.000001961 20 1 0.000003348 -0.000005648 -0.000008295 21 6 -0.000002525 -0.000008940 0.000012783 22 1 0.000017119 0.000002993 0.000002034 23 1 0.000003363 0.000005659 -0.000008327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019138 RMS 0.000008029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022347 RMS 0.000006800 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 0.02397 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 0.11663 0.12112 0.12189 Eigenvalues --- 0.13727 0.14505 0.17699 0.19658 0.23692 Eigenvalues --- 0.24168 0.24988 0.25722 0.27280 0.27729 Eigenvalues --- 0.29290 0.34112 0.35311 0.35566 0.36102 Eigenvalues --- 0.37302 0.37538 0.38742 0.38758 0.38835 Eigenvalues --- 0.38940 0.41350 0.41408 0.45521 0.46224 Eigenvalues --- 0.47807 0.97424 0.98316 Eigenvectors required to have negative eigenvalues: R9 R11 D67 D46 D20 1 0.55028 0.55004 0.15030 -0.15021 0.14709 D18 D72 D59 D68 D49 1 -0.14687 -0.14227 0.14183 0.13535 -0.13530 RFO step: Lambda0=3.369464690D-10 Lambda=-6.07687533D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020971 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 2.64594 0.00000 0.00000 0.00000 0.00000 2.64594 R2 2.79570 0.00000 0.00000 0.00001 0.00001 2.79571 R3 2.27174 -0.00001 0.00000 -0.00001 -0.00001 2.27172 R4 2.64594 0.00000 0.00000 0.00000 0.00000 2.64595 R5 2.79570 0.00000 0.00000 0.00001 0.00001 2.79571 R6 2.27174 -0.00001 0.00000 -0.00001 -0.00001 2.27172 R7 2.64170 -0.00001 0.00000 -0.00004 -0.00004 2.64166 R8 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04114 R9 4.32866 0.00001 0.00000 -0.00002 -0.00002 4.32864 R10 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04114 R11 4.32864 0.00001 0.00000 -0.00002 -0.00002 4.32862 R12 2.62940 -0.00002 0.00000 -0.00002 -0.00002 2.62937 R13 2.65213 -0.00001 0.00000 0.00001 0.00001 2.65214 R14 2.05547 -0.00001 0.00000 -0.00002 -0.00002 2.05546 R15 2.05502 -0.00001 0.00000 -0.00002 -0.00002 2.05501 R16 2.86205 0.00000 0.00000 0.00000 0.00000 2.86205 R17 2.62940 -0.00002 0.00000 -0.00002 -0.00002 2.62937 R18 2.05502 -0.00001 0.00000 -0.00002 -0.00002 2.05501 R19 2.86205 0.00000 0.00000 0.00000 0.00000 2.86204 R20 2.05547 -0.00001 0.00000 -0.00002 -0.00002 2.05546 R21 2.06649 -0.00001 0.00000 -0.00002 -0.00002 2.06647 R22 2.07481 -0.00001 0.00000 -0.00002 -0.00002 2.07479 R23 2.94490 0.00000 0.00000 0.00001 0.00001 2.94491 R24 2.06649 -0.00001 0.00000 -0.00002 -0.00002 2.06647 R25 2.07481 -0.00001 0.00000 -0.00002 -0.00002 2.07479 A1 1.88595 0.00000 0.00000 -0.00001 -0.00001 1.88594 A2 2.12039 0.00000 0.00000 0.00001 0.00001 2.12041 A3 2.27664 0.00000 0.00000 0.00000 0.00000 2.27664 A4 1.89918 0.00000 0.00000 0.00001 0.00001 1.89919 A5 1.88595 0.00000 0.00000 -0.00001 -0.00001 1.88594 A6 2.12039 0.00000 0.00000 0.00001 0.00001 2.12040 A7 2.27664 0.00000 0.00000 0.00000 0.00000 2.27664 A8 1.87251 0.00000 0.00000 0.00001 0.00001 1.87252 A9 2.08131 -0.00001 0.00000 -0.00001 -0.00001 2.08130 A10 1.73276 0.00002 0.00000 0.00025 0.00025 1.73301 A11 2.20583 0.00000 0.00000 -0.00002 -0.00002 2.20580 A12 1.86686 0.00000 0.00000 0.00000 0.00000 1.86686 A13 1.58877 -0.00001 0.00000 -0.00017 -0.00017 1.58860 A14 1.87251 0.00000 0.00000 0.00001 0.00001 1.87252 A15 2.08131 -0.00001 0.00000 -0.00001 -0.00001 2.08130 A16 1.73276 0.00002 0.00000 0.00026 0.00026 1.73302 A17 2.20583 0.00000 0.00000 -0.00003 -0.00003 2.20580 A18 1.86686 0.00000 0.00000 0.00001 0.00001 1.86687 A19 1.58878 -0.00001 0.00000 -0.00017 -0.00017 1.58861 A20 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A21 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A22 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A23 1.65446 -0.00002 0.00000 -0.00008 -0.00008 1.65438 A24 1.71678 0.00000 0.00000 -0.00004 -0.00004 1.71674 A25 1.73056 0.00002 0.00000 0.00011 0.00011 1.73067 A26 2.08815 0.00000 0.00000 0.00001 0.00001 2.08816 A27 2.08272 0.00000 0.00000 -0.00001 -0.00001 2.08271 A28 2.02650 0.00000 0.00000 0.00001 0.00001 2.02651 A29 1.65446 -0.00002 0.00000 -0.00009 -0.00009 1.65437 A30 1.71679 0.00000 0.00000 -0.00004 -0.00004 1.71675 A31 1.73055 0.00002 0.00000 0.00011 0.00011 1.73066 A32 2.08815 0.00000 0.00000 0.00001 0.00001 2.08816 A33 2.08272 0.00000 0.00000 -0.00001 -0.00001 2.08272 A34 2.02650 0.00000 0.00000 0.00001 0.00001 2.02651 A35 2.06955 0.00000 0.00000 0.00000 0.00000 2.06954 A36 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A37 2.09748 0.00000 0.00000 0.00000 0.00000 2.09749 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 1.96958 0.00000 0.00000 -0.00001 -0.00001 1.96957 A41 1.83983 0.00000 0.00000 0.00003 0.00003 1.83986 A42 1.94922 0.00000 0.00000 0.00001 0.00001 1.94923 A43 1.90624 0.00000 0.00000 -0.00003 -0.00003 1.90621 A44 1.96958 0.00000 0.00000 0.00000 0.00000 1.96957 A45 1.93404 0.00000 0.00000 0.00002 0.00002 1.93406 A46 1.85778 0.00000 0.00000 -0.00003 -0.00003 1.85775 A47 1.94922 0.00000 0.00000 0.00001 0.00001 1.94924 A48 1.90624 0.00000 0.00000 -0.00003 -0.00003 1.90621 A49 1.83983 0.00000 0.00000 0.00003 0.00003 1.83986 D1 -0.12234 0.00000 0.00000 0.00006 0.00006 -0.12228 D2 3.03863 0.00000 0.00000 -0.00004 -0.00004 3.03859 D3 0.07446 0.00000 0.00000 -0.00004 -0.00004 0.07442 D4 2.73466 0.00000 0.00000 -0.00010 -0.00010 2.73456 D5 -1.86510 -0.00001 0.00000 -0.00015 -0.00015 -1.86526 D6 -3.08884 0.00001 0.00000 0.00007 0.00007 -3.08878 D7 -0.42865 0.00000 0.00000 0.00001 0.00001 -0.42863 D8 1.25478 0.00000 0.00000 -0.00004 -0.00004 1.25473 D9 0.12234 0.00000 0.00000 -0.00006 -0.00006 0.12228 D10 -3.03863 0.00000 0.00000 0.00004 0.00004 -3.03859 D11 -0.07445 0.00000 0.00000 0.00003 0.00003 -0.07442 D12 -2.73466 0.00000 0.00000 0.00008 0.00008 -2.73457 D13 1.86511 0.00001 0.00000 0.00014 0.00014 1.86525 D14 3.08886 -0.00001 0.00000 -0.00008 -0.00008 3.08878 D15 0.42865 0.00000 0.00000 -0.00003 -0.00003 0.42863 D16 -1.25476 0.00000 0.00000 0.00003 0.00003 -1.25474 D17 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.61592 0.00001 0.00000 0.00006 0.00006 -2.61586 D19 1.84574 0.00002 0.00000 0.00030 0.00030 1.84604 D20 2.61591 -0.00001 0.00000 -0.00005 -0.00005 2.61587 D21 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D22 -1.82153 0.00001 0.00000 0.00025 0.00025 -1.82128 D23 -1.84576 -0.00002 0.00000 -0.00028 -0.00028 -1.84604 D24 1.82152 -0.00001 0.00000 -0.00023 -0.00023 1.82129 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 -2.95927 -0.00001 0.00000 -0.00016 -0.00016 -2.95942 D27 1.21330 0.00000 0.00000 -0.00014 -0.00014 1.21315 D28 -0.85162 -0.00001 0.00000 -0.00016 -0.00016 -0.85178 D29 -1.01523 0.00000 0.00000 -0.00005 -0.00005 -1.01527 D30 -3.12585 0.00000 0.00000 -0.00003 -0.00003 -3.12588 D31 1.09242 -0.00001 0.00000 -0.00005 -0.00005 1.09237 D32 1.23169 0.00000 0.00000 -0.00014 -0.00014 1.23155 D33 -0.87893 0.00000 0.00000 -0.00013 -0.00013 -0.87906 D34 -2.94385 -0.00001 0.00000 -0.00015 -0.00015 -2.94400 D35 2.95928 0.00001 0.00000 0.00014 0.00014 2.95942 D36 -1.21328 0.00000 0.00000 0.00012 0.00012 -1.21316 D37 0.85164 0.00001 0.00000 0.00014 0.00014 0.85178 D38 1.01525 0.00000 0.00000 0.00002 0.00002 1.01527 D39 3.12587 0.00000 0.00000 0.00001 0.00001 3.12587 D40 -1.09240 0.00000 0.00000 0.00003 0.00003 -1.09237 D41 -1.23167 0.00000 0.00000 0.00012 0.00012 -1.23155 D42 0.87895 0.00000 0.00000 0.00010 0.00010 0.87905 D43 2.94387 0.00001 0.00000 0.00012 0.00012 2.94399 D44 -1.18200 -0.00001 0.00000 -0.00005 -0.00005 -1.18205 D45 -2.97019 0.00000 0.00000 0.00005 0.00005 -2.97014 D46 0.62112 0.00001 0.00000 0.00003 0.00003 0.62114 D47 1.70716 -0.00001 0.00000 -0.00004 -0.00004 1.70712 D48 -0.08102 0.00000 0.00000 0.00005 0.00005 -0.08097 D49 -2.77290 0.00001 0.00000 0.00003 0.00003 -2.77287 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 2.89053 0.00000 0.00000 0.00001 0.00001 2.89054 D52 -2.89054 0.00000 0.00000 0.00000 0.00000 -2.89054 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.02900 -0.00001 0.00000 -0.00009 -0.00009 -1.02909 D55 -3.02078 -0.00001 0.00000 -0.00012 -0.00012 -3.02090 D56 1.17171 -0.00001 0.00000 -0.00007 -0.00007 1.17164 D57 -2.78854 0.00000 0.00000 -0.00006 -0.00006 -2.78860 D58 1.50286 0.00000 0.00000 -0.00009 -0.00009 1.50277 D59 -0.58784 0.00000 0.00000 -0.00003 -0.00003 -0.58787 D60 0.78733 0.00000 0.00000 -0.00008 -0.00008 0.78725 D61 -1.20445 0.00000 0.00000 -0.00011 -0.00011 -1.20456 D62 2.98803 0.00000 0.00000 -0.00005 -0.00005 2.98798 D63 1.18200 0.00001 0.00000 0.00005 0.00005 1.18205 D64 -1.70717 0.00001 0.00000 0.00004 0.00004 -1.70713 D65 2.97019 0.00000 0.00000 -0.00005 -0.00005 2.97014 D66 0.08102 0.00000 0.00000 -0.00005 -0.00005 0.08096 D67 -0.62111 -0.00001 0.00000 -0.00002 -0.00002 -0.62114 D68 2.77290 -0.00001 0.00000 -0.00003 -0.00003 2.77288 D69 -1.17170 0.00001 0.00000 0.00005 0.00005 -1.17165 D70 1.02900 0.00001 0.00000 0.00008 0.00008 1.02908 D71 3.02078 0.00001 0.00000 0.00011 0.00011 3.02089 D72 0.58784 0.00000 0.00000 0.00001 0.00001 0.58785 D73 2.78854 0.00000 0.00000 0.00004 0.00004 2.78858 D74 -1.50286 0.00000 0.00000 0.00007 0.00007 -1.50279 D75 -2.98803 0.00000 0.00000 0.00004 0.00004 -2.98799 D76 -0.78733 0.00000 0.00000 0.00007 0.00007 -0.78726 D77 1.20446 0.00000 0.00000 0.00010 0.00010 1.20455 D78 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D79 -2.19253 0.00000 0.00000 -0.00002 -0.00002 -2.19255 D80 2.06256 0.00000 0.00000 -0.00004 -0.00004 2.06251 D81 2.19254 0.00000 0.00000 0.00004 0.00004 2.19258 D82 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D83 -2.02809 0.00000 0.00000 -0.00001 -0.00001 -2.02810 D84 -2.06256 0.00000 0.00000 0.00007 0.00007 -2.06249 D85 2.02810 0.00000 0.00000 0.00004 0.00004 2.02813 D86 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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=-3.021591D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4002 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4794 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2022 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4002 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4794 -DE/DX = 0.0 ! ! R6 R(3,8) 1.2022 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3979 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0801 -DE/DX = 0.0 ! ! R9 R(4,12) 2.2906 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0801 -DE/DX = 0.0 ! ! R11 R(5,11) 2.2906 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3914 -DE/DX = 0.0 ! ! R13 R(10,13) 1.4034 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0877 -DE/DX = 0.0 ! ! R15 R(11,15) 1.0875 -DE/DX = 0.0 ! ! R16 R(11,18) 1.5145 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3914 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0875 -DE/DX = 0.0 ! ! R19 R(12,21) 1.5145 -DE/DX = 0.0 ! ! R20 R(13,17) 1.0877 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0935 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0979 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5584 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0935 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.0572 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.4896 -DE/DX = 0.0 ! ! A3 A(5,1,9) 130.4418 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.8148 -DE/DX = 0.0 ! ! A5 A(2,3,4) 108.0572 -DE/DX = 0.0 ! ! A6 A(2,3,8) 121.4895 -DE/DX = 0.0 ! ! A7 A(4,3,8) 130.4419 -DE/DX = 0.0 ! ! A8 A(3,4,5) 107.2871 -DE/DX = 0.0 ! ! A9 A(3,4,6) 119.2503 -DE/DX = 0.0 ! ! A10 A(3,4,12) 99.28 -DE/DX = 0.0 ! ! A11 A(5,4,6) 126.3847 -DE/DX = 0.0 ! ! A12 A(5,4,12) 106.9633 -DE/DX = 0.0 ! ! A13 A(6,4,12) 91.0299 -DE/DX = 0.0 ! ! A14 A(1,5,4) 107.287 -DE/DX = 0.0 ! ! A15 A(1,5,7) 119.2502 -DE/DX = 0.0 ! ! A16 A(1,5,11) 99.2798 -DE/DX = 0.0 ! ! A17 A(4,5,7) 126.3847 -DE/DX = 0.0 ! ! A18 A(4,5,11) 106.9634 -DE/DX = 0.0 ! ! A19 A(7,5,11) 91.0303 -DE/DX = 0.0 ! ! A20 A(11,10,13) 118.5762 -DE/DX = 0.0 ! ! A21 A(11,10,14) 120.1769 -DE/DX = 0.0 ! ! A22 A(13,10,14) 119.6479 -DE/DX = 0.0 ! ! A23 A(5,11,10) 94.7935 -DE/DX = 0.0 ! ! A24 A(5,11,15) 98.3645 -DE/DX = 0.0 ! ! A25 A(5,11,18) 99.1539 -DE/DX = 0.0 ! ! A26 A(10,11,15) 119.6423 -DE/DX = 0.0 ! ! A27 A(10,11,18) 119.3312 -DE/DX = 0.0 ! ! A28 A(15,11,18) 116.11 -DE/DX = 0.0 ! ! A29 A(4,12,13) 94.7935 -DE/DX = 0.0 ! ! A30 A(4,12,16) 98.3647 -DE/DX = 0.0 ! ! A31 A(4,12,21) 99.1535 -DE/DX = 0.0 ! ! A32 A(13,12,16) 119.6423 -DE/DX = 0.0 ! ! A33 A(13,12,21) 119.3313 -DE/DX = 0.0 ! ! A34 A(16,12,21) 116.11 -DE/DX = 0.0 ! ! A35 A(10,13,12) 118.5762 -DE/DX = 0.0 ! ! A36 A(10,13,17) 119.6479 -DE/DX = 0.0 ! ! A37 A(12,13,17) 120.1769 -DE/DX = 0.0 ! ! A38 A(11,18,19) 110.8125 -DE/DX = 0.0 ! ! A39 A(11,18,20) 106.4426 -DE/DX = 0.0 ! ! A40 A(11,18,21) 112.8486 -DE/DX = 0.0 ! ! A41 A(19,18,20) 105.4144 -DE/DX = 0.0 ! ! A42 A(19,18,21) 111.6822 -DE/DX = 0.0 ! ! A43 A(20,18,21) 109.2193 -DE/DX = 0.0 ! ! A44 A(12,21,18) 112.8485 -DE/DX = 0.0 ! ! A45 A(12,21,22) 110.8124 -DE/DX = 0.0 ! ! A46 A(12,21,23) 106.4427 -DE/DX = 0.0 ! ! A47 A(18,21,22) 111.6823 -DE/DX = 0.0 ! ! A48 A(18,21,23) 109.2193 -DE/DX = 0.0 ! ! A49 A(22,21,23) 105.4144 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -7.0097 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 174.1006 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 4.2663 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) 156.6845 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) -106.8625 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) -176.9778 -DE/DX = 0.0 ! ! D7 D(9,1,5,7) -24.5596 -DE/DX = 0.0 ! ! D8 D(9,1,5,11) 71.8934 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 7.0095 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -174.1009 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -4.2657 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -156.6842 -DE/DX = 0.0 ! ! D13 D(2,3,4,12) 106.8631 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 176.9784 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) 24.5599 -DE/DX = 0.0 ! ! D16 D(8,3,4,12) -71.8927 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) -0.0004 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -149.881 -DE/DX = 0.0 ! ! D19 D(3,4,5,11) 105.753 -DE/DX = 0.0 ! ! D20 D(6,4,5,1) 149.8807 -DE/DX = 0.0 ! ! D21 D(6,4,5,7) 0.0 -DE/DX = 0.0 ! ! D22 D(6,4,5,11) -104.366 -DE/DX = 0.0 ! ! D23 D(12,4,5,1) -105.754 -DE/DX = 0.0 ! ! D24 D(12,4,5,7) 104.3653 -DE/DX = 0.0 ! ! D25 D(12,4,5,11) -0.0006 -DE/DX = 0.0 ! ! D26 D(3,4,12,13) -169.5534 -DE/DX = 0.0 ! ! D27 D(3,4,12,16) 69.5168 -DE/DX = 0.0 ! ! D28 D(3,4,12,21) -48.7942 -DE/DX = 0.0 ! ! D29 D(5,4,12,13) -58.1682 -DE/DX = 0.0 ! ! D30 D(5,4,12,16) -179.0979 -DE/DX = 0.0 ! ! D31 D(5,4,12,21) 62.5911 -DE/DX = 0.0 ! ! D32 D(6,4,12,13) 70.5706 -DE/DX = 0.0 ! ! D33 D(6,4,12,16) -50.3591 -DE/DX = 0.0 ! ! D34 D(6,4,12,21) -168.6702 -DE/DX = 0.0 ! ! D35 D(1,5,11,10) 169.5545 -DE/DX = 0.0 ! ! D36 D(1,5,11,15) -69.5158 -DE/DX = 0.0 ! ! D37 D(1,5,11,18) 48.7953 -DE/DX = 0.0 ! ! D38 D(4,5,11,10) 58.1693 -DE/DX = 0.0 ! ! D39 D(4,5,11,15) 179.099 -DE/DX = 0.0 ! ! D40 D(4,5,11,18) -62.5899 -DE/DX = 0.0 ! ! D41 D(7,5,11,10) -70.5696 -DE/DX = 0.0 ! ! D42 D(7,5,11,15) 50.3601 -DE/DX = 0.0 ! ! D43 D(7,5,11,18) 168.6712 -DE/DX = 0.0 ! ! D44 D(13,10,11,5) -67.7239 -DE/DX = 0.0 ! ! D45 D(13,10,11,15) -170.1794 -DE/DX = 0.0 ! ! D46 D(13,10,11,18) 35.5873 -DE/DX = 0.0 ! ! D47 D(14,10,11,5) 97.8132 -DE/DX = 0.0 ! ! D48 D(14,10,11,15) -4.6423 -DE/DX = 0.0 ! ! D49 D(14,10,11,18) -158.8756 -DE/DX = 0.0 ! ! D50 D(11,10,13,12) -0.0001 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) 165.6154 -DE/DX = 0.0 ! ! D52 D(14,10,13,12) -165.6155 -DE/DX = 0.0 ! ! D53 D(14,10,13,17) 0.0001 -DE/DX = 0.0 ! ! D54 D(5,11,18,19) -58.9571 -DE/DX = 0.0 ! ! D55 D(5,11,18,20) -173.0777 -DE/DX = 0.0 ! ! D56 D(5,11,18,21) 67.1338 -DE/DX = 0.0 ! ! D57 D(10,11,18,19) -159.7717 -DE/DX = 0.0 ! ! D58 D(10,11,18,20) 86.1077 -DE/DX = 0.0 ! ! D59 D(10,11,18,21) -33.6808 -DE/DX = 0.0 ! ! D60 D(15,11,18,19) 45.1106 -DE/DX = 0.0 ! ! D61 D(15,11,18,20) -69.01 -DE/DX = 0.0 ! ! D62 D(15,11,18,21) 171.2015 -DE/DX = 0.0 ! ! D63 D(4,12,13,10) 67.7235 -DE/DX = 0.0 ! ! D64 D(4,12,13,17) -97.8137 -DE/DX = 0.0 ! ! D65 D(16,12,13,10) 170.1793 -DE/DX = 0.0 ! ! D66 D(16,12,13,17) 4.642 -DE/DX = 0.0 ! ! D67 D(21,12,13,10) -35.5872 -DE/DX = 0.0 ! ! D68 D(21,12,13,17) 158.8756 -DE/DX = 0.0 ! ! D69 D(4,12,21,18) -67.1336 -DE/DX = 0.0 ! ! D70 D(4,12,21,22) 58.9573 -DE/DX = 0.0 ! ! D71 D(4,12,21,23) 173.0779 -DE/DX = 0.0 ! ! D72 D(13,12,21,18) 33.6808 -DE/DX = 0.0 ! ! D73 D(13,12,21,22) 159.7716 -DE/DX = 0.0 ! ! D74 D(13,12,21,23) -86.1077 -DE/DX = 0.0 ! ! D75 D(16,12,21,18) -171.2013 -DE/DX = 0.0 ! ! D76 D(16,12,21,22) -45.1104 -DE/DX = 0.0 ! ! D77 D(16,12,21,23) 69.0102 -DE/DX = 0.0 ! ! D78 D(11,18,21,12) 0.0 -DE/DX = 0.0 ! ! D79 D(11,18,21,22) -125.6229 -DE/DX = 0.0 ! ! D80 D(11,18,21,23) 118.1758 -DE/DX = 0.0 ! ! D81 D(19,18,21,12) 125.623 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) 0.0001 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) -116.2012 -DE/DX = 0.0 ! ! D84 D(20,18,21,12) -118.1758 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 116.2013 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498848 1.138470 -0.235217 2 8 0 -2.061564 -0.000218 0.354038 3 6 0 -1.498659 -1.138703 -0.235431 4 6 0 -0.406212 -0.698905 -1.130876 5 6 0 -0.406324 0.699022 -1.130740 6 1 0 -0.101061 -1.339542 -1.945222 7 1 0 -0.101276 1.339866 -1.944963 8 8 0 -1.895021 -2.242858 0.027066 9 8 0 -1.895395 2.242511 0.027484 10 6 0 2.330745 0.701967 -0.657357 11 6 0 1.390405 1.367356 0.123065 12 6 0 1.390647 -1.367194 0.122786 13 6 0 2.330868 -0.701479 -0.657501 14 1 0 2.885342 1.240150 -1.422794 15 1 0 1.266689 2.442477 0.016275 16 1 0 1.267119 -2.442314 0.015775 17 1 0 2.885561 -1.239409 -1.423047 18 6 0 0.984578 0.779095 1.458377 19 1 0 0.022112 1.182994 1.784495 20 1 0 1.716586 1.140511 2.192554 21 6 0 0.984716 -0.779279 1.458218 22 1 0 0.022322 -1.183415 1.784252 23 1 0 1.716788 -1.140715 2.192323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400172 0.000000 3 C 2.277173 1.400173 0.000000 4 C 2.317759 2.330949 1.479420 0.000000 5 C 1.479421 2.330949 2.317759 1.397927 0.000000 6 H 3.319409 3.305142 2.217432 1.080136 2.216374 7 H 2.217431 3.305142 3.319410 2.216373 1.080136 8 O 3.414546 2.272462 1.202151 2.437452 3.494480 9 O 1.202151 2.272462 3.414547 3.494480 2.437452 10 C 3.877437 4.561618 4.269710 3.110883 2.777705 11 C 2.920366 3.720174 3.841294 3.011583 2.290618 12 C 3.841315 3.720197 2.920380 2.290629 3.011591 13 C 4.269715 4.561627 3.877446 2.777714 3.110881 14 H 4.543326 5.400697 5.127206 3.831381 3.348609 15 H 3.067878 4.142235 4.531595 3.739362 2.674743 16 H 4.531621 4.142269 3.067904 2.674756 3.739372 17 H 5.127211 5.400710 4.543342 3.348623 3.831379 18 C 3.027345 3.332548 3.565586 3.289834 2.940161 19 H 2.528742 2.790681 3.432655 3.496339 2.986031 20 H 4.029032 4.353829 4.629010 4.351426 3.968116 21 C 3.565611 3.332563 3.027340 2.940161 3.289844 22 H 3.432691 2.790708 2.528736 2.986028 3.496354 23 H 4.629034 4.353845 4.029031 3.968120 4.351435 6 7 8 9 10 6 H 0.000000 7 H 2.679408 0.000000 8 O 2.814994 4.465684 0.000000 9 O 4.465682 2.814992 4.485369 0.000000 10 C 3.426373 2.824813 5.195914 4.550004 0.000000 11 C 3.718814 2.550020 4.882303 3.401692 1.391417 12 C 2.550022 3.718816 3.401700 4.882328 2.402880 13 C 2.824823 3.426364 4.550013 5.195920 1.403446 14 H 3.980747 3.033561 6.089771 5.095437 1.087710 15 H 4.474581 2.633160 5.652334 3.168420 2.148341 16 H 2.633160 4.474582 3.168444 5.652364 3.386873 17 H 3.033579 3.980734 5.095459 6.089774 2.159407 18 C 4.153519 3.616112 4.412816 3.533169 2.508873 19 H 4.504348 3.734794 4.301211 2.808291 3.394674 20 H 5.155162 4.523650 5.401873 4.352969 2.948136 21 C 3.616105 4.153528 3.533149 4.412851 2.912308 22 H 3.734779 4.504361 2.808260 4.301261 3.852912 23 H 4.523647 5.155169 4.352955 5.401908 3.448637 11 12 13 14 15 11 C 0.000000 12 C 2.734550 0.000000 13 C 2.402880 1.391416 0.000000 14 H 2.154228 3.379523 2.159408 0.000000 15 H 1.087471 3.813175 3.386873 2.477205 0.000000 16 H 3.813174 1.087471 2.148341 4.271846 4.884791 17 H 3.379523 2.154228 1.087710 2.479559 4.271846 18 C 1.514531 2.560323 2.912307 3.482330 2.219478 19 H 2.160223 3.337307 3.852912 4.299773 2.502373 20 H 2.107283 3.267838 3.448635 3.800876 2.575600 21 C 2.560324 1.514530 2.508873 3.998838 3.540963 22 H 3.337308 2.160221 3.394672 4.935149 4.221526 23 H 3.267840 2.107284 2.948138 4.483649 4.216282 16 17 18 19 20 16 H 0.000000 17 H 2.477205 0.000000 18 C 3.540962 3.998837 0.000000 19 H 4.221524 4.935149 1.093539 0.000000 20 H 4.216281 4.483648 1.097941 1.743433 0.000000 21 C 2.219477 3.482330 1.558375 2.209882 2.181852 22 H 2.502370 4.299772 2.209882 2.366409 2.904802 23 H 2.575602 3.800878 2.181852 2.904801 2.281226 21 22 23 21 C 0.000000 22 H 1.093539 0.000000 23 H 1.097941 1.743433 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 1.486155 -1.138579 -0.194000 2 8 0 2.035743 0.000014 0.407698 3 6 0 1.486135 1.138594 -0.194008 4 6 0 0.413788 0.698959 -1.113506 5 6 0 0.413796 -0.698968 -1.113498 6 1 0 0.126822 1.339693 -1.934362 7 1 0 0.126838 -1.339715 -1.934346 8 8 0 1.876655 2.242696 0.077320 9 8 0 1.876697 -2.242673 0.077330 10 6 0 -2.333100 -0.701753 -0.700947 11 6 0 -1.410351 -1.367283 0.100080 12 6 0 -1.410390 1.367267 0.100050 13 6 0 -2.333119 0.701694 -0.700963 14 1 0 -2.870621 -1.239825 -1.478547 15 1 0 -1.284375 -2.442403 -0.004039 16 1 0 -1.284441 2.442388 -0.004095 17 1 0 -2.870655 1.239734 -1.478576 18 6 0 -1.034203 -0.779174 1.444121 19 1 0 -0.079238 -1.183174 1.791471 20 1 0 -1.782343 -1.140603 2.161846 21 6 0 -1.034225 0.779201 1.444104 22 1 0 -0.079271 1.183236 1.791443 23 1 0 -1.782375 1.140624 2.161822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958794 0.8577874 0.6606988 ********************************************************************** 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 4.324183 0.209074 -0.024529 -0.029121 0.327333 0.004090 2 O 0.209074 8.376205 0.209075 -0.098222 -0.098221 0.002656 3 C -0.024529 0.209075 4.324182 0.327335 -0.029122 -0.029698 4 C -0.029121 -0.098222 0.327335 5.385445 0.356852 0.365868 5 C 0.327333 -0.098221 -0.029122 0.356852 5.385446 -0.031301 6 H 0.004090 0.002656 -0.029698 0.365868 -0.031301 0.528271 7 H -0.029699 0.002656 0.004090 -0.031301 0.365868 -0.002775 8 O -0.000007 -0.063851 0.590877 -0.074051 0.003832 0.000190 9 O 0.590878 -0.063851 -0.000007 0.003832 -0.074051 -0.000034 10 C 0.000628 -0.000002 0.000411 -0.028558 -0.010264 -0.000017 11 C -0.001994 -0.001347 -0.000145 -0.016545 0.099050 0.000914 12 C -0.000145 -0.001347 -0.001994 0.099049 -0.016545 -0.010197 13 C 0.000411 -0.000002 0.000628 -0.010263 -0.028558 -0.004732 14 H -0.000021 0.000000 0.000006 -0.000162 0.000790 -0.000002 15 H -0.000330 0.000042 -0.000007 0.001322 -0.011800 -0.000033 16 H -0.000007 0.000042 -0.000330 -0.011799 0.001322 -0.000683 17 H 0.000006 0.000000 -0.000021 0.000790 -0.000162 0.000775 18 C -0.004079 0.001221 0.000599 -0.009483 -0.004656 0.000096 19 H 0.007978 -0.000007 -0.000193 0.000913 -0.008231 -0.000021 20 H 0.000185 0.000040 -0.000058 0.000118 0.001865 0.000005 21 C 0.000599 0.001220 -0.004079 -0.004656 -0.009483 0.000908 22 H -0.000193 -0.000007 0.007978 -0.008231 0.000913 0.000148 23 H -0.000058 0.000040 0.000185 0.001865 0.000118 -0.000035 7 8 9 10 11 12 1 C -0.029699 -0.000007 0.590878 0.000628 -0.001994 -0.000145 2 O 0.002656 -0.063851 -0.063851 -0.000002 -0.001347 -0.001347 3 C 0.004090 0.590877 -0.000007 0.000411 -0.000145 -0.001994 4 C -0.031301 -0.074051 0.003832 -0.028558 -0.016545 0.099049 5 C 0.365868 0.003832 -0.074051 -0.010264 0.099050 -0.016545 6 H -0.002775 0.000190 -0.000034 -0.000017 0.000914 -0.010197 7 H 0.528272 -0.000034 0.000190 -0.004732 -0.010197 0.000914 8 O -0.000034 7.998586 -0.000030 0.000003 0.000013 -0.000622 9 O 0.000190 -0.000030 7.998585 0.000157 -0.000623 0.000013 10 C -0.004732 0.000003 0.000157 4.899050 0.538841 -0.039099 11 C -0.010197 0.000013 -0.000623 0.538841 4.979779 -0.022524 12 C 0.000914 -0.000622 0.000013 -0.039099 -0.022524 4.979776 13 C -0.000017 0.000157 0.000003 0.514817 -0.039099 0.538841 14 H 0.000775 0.000000 -0.000001 0.370487 -0.048884 0.005577 15 H -0.000683 0.000000 0.002161 -0.039217 0.364981 0.000205 16 H -0.000033 0.002161 0.000000 0.006559 0.000205 0.364981 17 H -0.000002 -0.000001 0.000000 -0.047981 0.005577 -0.048884 18 C 0.000908 0.000025 -0.003721 -0.031819 0.381305 -0.033536 19 H 0.000148 -0.000014 0.004260 0.003525 -0.031118 0.001459 20 H -0.000035 -0.000001 -0.000021 -0.006101 -0.038405 0.001986 21 C 0.000096 -0.003721 0.000025 -0.029365 -0.033536 0.381305 22 H -0.000021 0.004261 -0.000014 0.000809 0.001459 -0.031118 23 H 0.000005 -0.000021 -0.000001 0.001708 0.001986 -0.038405 13 14 15 16 17 18 1 C 0.000411 -0.000021 -0.000330 -0.000007 0.000006 -0.004079 2 O -0.000002 0.000000 0.000042 0.000042 0.000000 0.001221 3 C 0.000628 0.000006 -0.000007 -0.000330 -0.000021 0.000599 4 C -0.010263 -0.000162 0.001322 -0.011799 0.000790 -0.009483 5 C -0.028558 0.000790 -0.011800 0.001322 -0.000162 -0.004656 6 H -0.004732 -0.000002 -0.000033 -0.000683 0.000775 0.000096 7 H -0.000017 0.000775 -0.000683 -0.000033 -0.000002 0.000908 8 O 0.000157 0.000000 0.000000 0.002161 -0.000001 0.000025 9 O 0.000003 -0.000001 0.002161 0.000000 0.000000 -0.003721 10 C 0.514817 0.370487 -0.039217 0.006559 -0.047981 -0.031819 11 C -0.039099 -0.048884 0.364981 0.000205 0.005577 0.381305 12 C 0.538841 0.005577 0.000205 0.364981 -0.048884 -0.033536 13 C 4.899049 -0.047981 0.006559 -0.039217 0.370487 -0.029366 14 H -0.047981 0.585941 -0.006820 -0.000125 -0.006811 0.005150 15 H 0.006559 -0.006820 0.562641 -0.000003 -0.000125 -0.045513 16 H -0.039217 -0.000125 -0.000003 0.562642 -0.006820 0.004806 17 H 0.370487 -0.006811 -0.000125 -0.006820 0.585941 -0.000144 18 C -0.029366 0.005150 -0.045513 0.004806 -0.000144 5.081348 19 H 0.000809 -0.000168 -0.000897 -0.000129 0.000013 0.360070 20 H 0.001708 -0.000045 -0.000811 -0.000103 -0.000004 0.376805 21 C -0.031819 -0.000144 0.004806 -0.045513 0.005150 0.321506 22 H 0.003525 0.000013 -0.000129 -0.000897 -0.000168 -0.026270 23 H -0.006101 -0.000004 -0.000103 -0.000811 -0.000045 -0.032825 19 20 21 22 23 1 C 0.007978 0.000185 0.000599 -0.000193 -0.000058 2 O -0.000007 0.000040 0.001220 -0.000007 0.000040 3 C -0.000193 -0.000058 -0.004079 0.007978 0.000185 4 C 0.000913 0.000118 -0.004656 -0.008231 0.001865 5 C -0.008231 0.001865 -0.009483 0.000913 0.000118 6 H -0.000021 0.000005 0.000908 0.000148 -0.000035 7 H 0.000148 -0.000035 0.000096 -0.000021 0.000005 8 O -0.000014 -0.000001 -0.003721 0.004261 -0.000021 9 O 0.004260 -0.000021 0.000025 -0.000014 -0.000001 10 C 0.003525 -0.006101 -0.029365 0.000809 0.001708 11 C -0.031118 -0.038405 -0.033536 0.001459 0.001986 12 C 0.001459 0.001986 0.381305 -0.031118 -0.038405 13 C 0.000809 0.001708 -0.031819 0.003525 -0.006101 14 H -0.000168 -0.000045 -0.000144 0.000013 -0.000004 15 H -0.000897 -0.000811 0.004806 -0.000129 -0.000103 16 H -0.000129 -0.000103 -0.045513 -0.000897 -0.000811 17 H 0.000013 -0.000004 0.005150 -0.000168 -0.000045 18 C 0.360070 0.376805 0.321506 -0.026270 -0.032825 19 H 0.544427 -0.035934 -0.026270 -0.008527 0.003826 20 H -0.035934 0.572293 -0.032824 0.003826 -0.012209 21 C -0.026270 -0.032824 5.081347 0.360070 0.376805 22 H -0.008527 0.003826 0.360070 0.544427 -0.035935 23 H 0.003826 -0.012209 0.376805 -0.035935 0.572293 Mulliken charges: 1 1 C 0.624818 2 O -0.475413 3 C 0.624818 4 C -0.220996 5 C -0.220996 6 H 0.175608 7 H 0.175608 8 O -0.457749 9 O -0.457749 10 C -0.099839 11 C -0.129691 12 C -0.129690 13 C -0.099839 14 H 0.142430 15 H 0.163752 16 H 0.163751 17 H 0.142430 18 C -0.312428 19 H 0.184079 20 H 0.167722 21 C -0.312428 22 H 0.184080 23 H 0.167722 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.624818 2 O -0.475413 3 C 0.624818 4 C -0.045388 5 C -0.045388 8 O -0.457749 9 O -0.457749 10 C 0.042590 11 C 0.034062 12 C 0.034062 13 C 0.042591 18 C 0.039374 21 C 0.039374 Electronic spatial extent (au): = 1897.7694 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= -0.6014 YYY= -0.0006 ZZZ= 0.8654 XYY= -26.9223 XXY= 0.0005 XXZ= -10.7889 XZZ= 0.2154 YZZ= 0.0000 YYZ= -4.0874 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.6287 YYYY= -844.9450 ZZZZ= -410.8682 XXXY= 0.0008 XXXZ= 8.2443 YYYX= -0.0003 YYYZ= 0.0002 ZZZX= 4.2110 ZZZY= -0.0001 XXYY= -374.6627 XXZZ= -253.5797 YYZZ= -189.1889 XXYZ= 0.0003 YYXZ= 0.9327 ZZXY= 0.0000 N-N= 8.141897535983D+02 E-N=-3.055732512215D+03 KE= 6.071044215519D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G(d)|C10H10O3|DL2613|03- Nov-2015|0||# opt=(calcfc,ts) freq rb3lyp/6-31g(d) scrf=check geom=con nectivity||exo_opt+freq||0,1|C,-1.498848401,1.1384704844,-0.2352166078 |O,-2.061564119,-0.0002176705,0.3540381412|C,-1.4986592696,-1.13870255 11,-0.2354311082|C,-0.4062119461,-0.6989045459,-1.1308757091|C,-0.4063 241688,0.6990221885,-1.1307401536|H,-0.101060695,-1.3395423698,-1.9452 220868|H,-0.1012756844,1.3398661054,-1.9449629116|O,-1.8950207719,-2.2 428578646,0.0270663957|O,-1.8953949344,2.2425109872,0.0274841623|C,2.3 307447351,0.7019666751,-0.6573568252|C,1.3904045523,1.3673559944,0.123 0646125|C,1.3906468677,-1.3671940375,0.1227861794|C,2.3308678608,-0.70 14793912,-0.6575005447|H,2.8853423814,1.2401500972,-1.4227937771|H,1.2 666889465,2.4424765837,0.016274751|H,1.2671190409,-2.4423142351,0.0157 750245|H,2.8855607711,-1.2394086212,-1.4230471849|C,0.9845781982,0.779 0953641,1.4583766936|H,0.0221123994,1.1829938269,1.7844945653|H,1.7165 861696,1.1405113547,2.1925543157|C,0.9847164246,-0.7792792017,1.458218 2876|H,0.0223222428,-1.1834153787,1.7842521446|H,1.7167878297,-1.14071 48642,2.1923230957||Version=EM64W-G09RevD.01|State=1-A|HF=-612.6793109 |RMSD=3.832e-009|RMSF=8.029e-006|Dipole=2.1004784,0.0002277,-0.5956096 |Quadrupole=-3.1844174,-3.4066995,6.591117,-0.0000714,1.1213912,-0.000 8441|PG=C01 [X(C10H10O3)]||@ REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 16 minutes 24.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 03 16:00:49 2015. 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: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt+freq.chk" ------------ exo_opt+freq ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.498848401,1.1384704844,-0.2352166078 O,0,-2.061564119,-0.0002176705,0.3540381412 C,0,-1.4986592696,-1.1387025511,-0.2354311082 C,0,-0.4062119461,-0.6989045459,-1.1308757091 C,0,-0.4063241688,0.6990221885,-1.1307401536 H,0,-0.101060695,-1.3395423698,-1.9452220868 H,0,-0.1012756844,1.3398661054,-1.9449629116 O,0,-1.8950207719,-2.2428578646,0.0270663957 O,0,-1.8953949344,2.2425109872,0.0274841623 C,0,2.3307447351,0.7019666751,-0.6573568252 C,0,1.3904045523,1.3673559944,0.1230646125 C,0,1.3906468677,-1.3671940375,0.1227861794 C,0,2.3308678608,-0.7014793912,-0.6575005447 H,0,2.8853423814,1.2401500972,-1.4227937771 H,0,1.2666889465,2.4424765837,0.016274751 H,0,1.2671190409,-2.4423142351,0.0157750245 H,0,2.8855607711,-1.2394086212,-1.4230471849 C,0,0.9845781982,0.7790953641,1.4583766936 H,0,0.0221123994,1.1829938269,1.7844945653 H,0,1.7165861696,1.1405113547,2.1925543157 C,0,0.9847164246,-0.7792792017,1.4582182876 H,0,0.0223222428,-1.1834153787,1.7842521446 H,0,1.7167878297,-1.1407148642,2.1923230957 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4002 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4794 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2022 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4002 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4794 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.2022 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3979 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(4,12) 2.2906 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0801 calculate D2E/DX2 analytically ! ! R11 R(5,11) 2.2906 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3914 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.4034 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0877 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.0875 calculate D2E/DX2 analytically ! ! R16 R(11,18) 1.5145 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3914 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0875 calculate D2E/DX2 analytically ! ! R19 R(12,21) 1.5145 calculate D2E/DX2 analytically ! ! R20 R(13,17) 1.0877 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0935 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0979 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5584 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0935 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.0572 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.4896 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 130.4418 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.8148 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 108.0572 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 121.4895 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 130.4419 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 107.2871 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 119.2503 calculate D2E/DX2 analytically ! ! A10 A(3,4,12) 99.28 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 126.3847 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 106.9633 calculate D2E/DX2 analytically ! ! A13 A(6,4,12) 91.0299 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 107.287 calculate D2E/DX2 analytically ! ! A15 A(1,5,7) 119.2502 calculate D2E/DX2 analytically ! ! A16 A(1,5,11) 99.2798 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 126.3847 calculate D2E/DX2 analytically ! ! A18 A(4,5,11) 106.9634 calculate D2E/DX2 analytically ! ! A19 A(7,5,11) 91.0303 calculate D2E/DX2 analytically ! ! A20 A(11,10,13) 118.5762 calculate D2E/DX2 analytically ! ! A21 A(11,10,14) 120.1769 calculate D2E/DX2 analytically ! ! A22 A(13,10,14) 119.6479 calculate D2E/DX2 analytically ! ! A23 A(5,11,10) 94.7935 calculate D2E/DX2 analytically ! ! A24 A(5,11,15) 98.3645 calculate D2E/DX2 analytically ! ! A25 A(5,11,18) 99.1539 calculate D2E/DX2 analytically ! ! A26 A(10,11,15) 119.6423 calculate D2E/DX2 analytically ! ! A27 A(10,11,18) 119.3312 calculate D2E/DX2 analytically ! ! A28 A(15,11,18) 116.11 calculate D2E/DX2 analytically ! ! A29 A(4,12,13) 94.7935 calculate D2E/DX2 analytically ! ! A30 A(4,12,16) 98.3647 calculate D2E/DX2 analytically ! ! A31 A(4,12,21) 99.1535 calculate D2E/DX2 analytically ! ! A32 A(13,12,16) 119.6423 calculate D2E/DX2 analytically ! ! A33 A(13,12,21) 119.3313 calculate D2E/DX2 analytically ! ! A34 A(16,12,21) 116.11 calculate D2E/DX2 analytically ! ! A35 A(10,13,12) 118.5762 calculate D2E/DX2 analytically ! ! A36 A(10,13,17) 119.6479 calculate D2E/DX2 analytically ! ! A37 A(12,13,17) 120.1769 calculate D2E/DX2 analytically ! ! A38 A(11,18,19) 110.8125 calculate D2E/DX2 analytically ! ! A39 A(11,18,20) 106.4426 calculate D2E/DX2 analytically ! ! A40 A(11,18,21) 112.8486 calculate D2E/DX2 analytically ! ! A41 A(19,18,20) 105.4144 calculate D2E/DX2 analytically ! ! A42 A(19,18,21) 111.6822 calculate D2E/DX2 analytically ! ! A43 A(20,18,21) 109.2193 calculate D2E/DX2 analytically ! ! A44 A(12,21,18) 112.8485 calculate D2E/DX2 analytically ! ! A45 A(12,21,22) 110.8124 calculate D2E/DX2 analytically ! ! A46 A(12,21,23) 106.4427 calculate D2E/DX2 analytically ! ! A47 A(18,21,22) 111.6823 calculate D2E/DX2 analytically ! ! A48 A(18,21,23) 109.2193 calculate D2E/DX2 analytically ! ! A49 A(22,21,23) 105.4144 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -7.0097 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) 174.1006 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 4.2663 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) 156.6845 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,11) -106.8625 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) -176.9778 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,7) -24.5596 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,11) 71.8934 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 7.0095 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -174.1009 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -4.2657 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) -156.6842 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,12) 106.8631 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) 176.9784 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,6) 24.5599 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,12) -71.8927 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) -0.0004 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) -149.881 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,11) 105.753 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,1) 149.8807 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D22 D(6,4,5,11) -104.366 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,1) -105.754 calculate D2E/DX2 analytically ! ! D24 D(12,4,5,7) 104.3653 calculate D2E/DX2 analytically ! ! D25 D(12,4,5,11) -0.0006 calculate D2E/DX2 analytically ! ! D26 D(3,4,12,13) -169.5534 calculate D2E/DX2 analytically ! ! D27 D(3,4,12,16) 69.5168 calculate D2E/DX2 analytically ! ! D28 D(3,4,12,21) -48.7942 calculate D2E/DX2 analytically ! ! D29 D(5,4,12,13) -58.1682 calculate D2E/DX2 analytically ! ! D30 D(5,4,12,16) -179.0979 calculate D2E/DX2 analytically ! ! D31 D(5,4,12,21) 62.5911 calculate D2E/DX2 analytically ! ! D32 D(6,4,12,13) 70.5706 calculate D2E/DX2 analytically ! ! D33 D(6,4,12,16) -50.3591 calculate D2E/DX2 analytically ! ! D34 D(6,4,12,21) -168.6702 calculate D2E/DX2 analytically ! ! D35 D(1,5,11,10) 169.5545 calculate D2E/DX2 analytically ! ! D36 D(1,5,11,15) -69.5158 calculate D2E/DX2 analytically ! ! D37 D(1,5,11,18) 48.7953 calculate D2E/DX2 analytically ! ! D38 D(4,5,11,10) 58.1693 calculate D2E/DX2 analytically ! ! D39 D(4,5,11,15) 179.099 calculate D2E/DX2 analytically ! ! D40 D(4,5,11,18) -62.5899 calculate D2E/DX2 analytically ! ! D41 D(7,5,11,10) -70.5696 calculate D2E/DX2 analytically ! ! D42 D(7,5,11,15) 50.3601 calculate D2E/DX2 analytically ! ! D43 D(7,5,11,18) 168.6712 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,5) -67.7239 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,15) -170.1794 calculate D2E/DX2 analytically ! ! D46 D(13,10,11,18) 35.5873 calculate D2E/DX2 analytically ! ! D47 D(14,10,11,5) 97.8132 calculate D2E/DX2 analytically ! ! D48 D(14,10,11,15) -4.6423 calculate D2E/DX2 analytically ! ! D49 D(14,10,11,18) -158.8756 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,12) -0.0001 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) 165.6154 calculate D2E/DX2 analytically ! ! D52 D(14,10,13,12) -165.6155 calculate D2E/DX2 analytically ! ! D53 D(14,10,13,17) 0.0001 calculate D2E/DX2 analytically ! ! D54 D(5,11,18,19) -58.9571 calculate D2E/DX2 analytically ! ! D55 D(5,11,18,20) -173.0777 calculate D2E/DX2 analytically ! ! D56 D(5,11,18,21) 67.1338 calculate D2E/DX2 analytically ! ! D57 D(10,11,18,19) -159.7717 calculate D2E/DX2 analytically ! ! D58 D(10,11,18,20) 86.1077 calculate D2E/DX2 analytically ! ! D59 D(10,11,18,21) -33.6808 calculate D2E/DX2 analytically ! ! D60 D(15,11,18,19) 45.1106 calculate D2E/DX2 analytically ! ! D61 D(15,11,18,20) -69.01 calculate D2E/DX2 analytically ! ! D62 D(15,11,18,21) 171.2015 calculate D2E/DX2 analytically ! ! D63 D(4,12,13,10) 67.7235 calculate D2E/DX2 analytically ! ! D64 D(4,12,13,17) -97.8137 calculate D2E/DX2 analytically ! ! D65 D(16,12,13,10) 170.1793 calculate D2E/DX2 analytically ! ! D66 D(16,12,13,17) 4.642 calculate D2E/DX2 analytically ! ! D67 D(21,12,13,10) -35.5872 calculate D2E/DX2 analytically ! ! D68 D(21,12,13,17) 158.8756 calculate D2E/DX2 analytically ! ! D69 D(4,12,21,18) -67.1336 calculate D2E/DX2 analytically ! ! D70 D(4,12,21,22) 58.9573 calculate D2E/DX2 analytically ! ! D71 D(4,12,21,23) 173.0779 calculate D2E/DX2 analytically ! ! D72 D(13,12,21,18) 33.6808 calculate D2E/DX2 analytically ! ! D73 D(13,12,21,22) 159.7716 calculate D2E/DX2 analytically ! ! D74 D(13,12,21,23) -86.1077 calculate D2E/DX2 analytically ! ! D75 D(16,12,21,18) -171.2013 calculate D2E/DX2 analytically ! ! D76 D(16,12,21,22) -45.1104 calculate D2E/DX2 analytically ! ! D77 D(16,12,21,23) 69.0102 calculate D2E/DX2 analytically ! ! D78 D(11,18,21,12) 0.0 calculate D2E/DX2 analytically ! ! D79 D(11,18,21,22) -125.6229 calculate D2E/DX2 analytically ! ! D80 D(11,18,21,23) 118.1758 calculate D2E/DX2 analytically ! ! D81 D(19,18,21,12) 125.623 calculate D2E/DX2 analytically ! ! D82 D(19,18,21,22) 0.0001 calculate D2E/DX2 analytically ! ! D83 D(19,18,21,23) -116.2012 calculate D2E/DX2 analytically ! ! D84 D(20,18,21,12) -118.1758 calculate D2E/DX2 analytically ! ! D85 D(20,18,21,22) 116.2013 calculate D2E/DX2 analytically ! ! D86 D(20,18,21,23) 0.0001 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 -1.498848 1.138470 -0.235217 2 8 0 -2.061564 -0.000218 0.354038 3 6 0 -1.498659 -1.138703 -0.235431 4 6 0 -0.406212 -0.698905 -1.130876 5 6 0 -0.406324 0.699022 -1.130740 6 1 0 -0.101061 -1.339542 -1.945222 7 1 0 -0.101276 1.339866 -1.944963 8 8 0 -1.895021 -2.242858 0.027066 9 8 0 -1.895395 2.242511 0.027484 10 6 0 2.330745 0.701967 -0.657357 11 6 0 1.390405 1.367356 0.123065 12 6 0 1.390647 -1.367194 0.122786 13 6 0 2.330868 -0.701479 -0.657501 14 1 0 2.885342 1.240150 -1.422794 15 1 0 1.266689 2.442477 0.016275 16 1 0 1.267119 -2.442314 0.015775 17 1 0 2.885561 -1.239409 -1.423047 18 6 0 0.984578 0.779095 1.458377 19 1 0 0.022112 1.182994 1.784495 20 1 0 1.716586 1.140511 2.192554 21 6 0 0.984716 -0.779279 1.458218 22 1 0 0.022322 -1.183415 1.784252 23 1 0 1.716788 -1.140715 2.192323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400172 0.000000 3 C 2.277173 1.400173 0.000000 4 C 2.317759 2.330949 1.479420 0.000000 5 C 1.479421 2.330949 2.317759 1.397927 0.000000 6 H 3.319409 3.305142 2.217432 1.080136 2.216374 7 H 2.217431 3.305142 3.319410 2.216373 1.080136 8 O 3.414546 2.272462 1.202151 2.437452 3.494480 9 O 1.202151 2.272462 3.414547 3.494480 2.437452 10 C 3.877437 4.561618 4.269710 3.110883 2.777705 11 C 2.920366 3.720174 3.841294 3.011583 2.290618 12 C 3.841315 3.720197 2.920380 2.290629 3.011591 13 C 4.269715 4.561627 3.877446 2.777714 3.110881 14 H 4.543326 5.400697 5.127206 3.831381 3.348609 15 H 3.067878 4.142235 4.531595 3.739362 2.674743 16 H 4.531621 4.142269 3.067904 2.674756 3.739372 17 H 5.127211 5.400710 4.543342 3.348623 3.831379 18 C 3.027345 3.332548 3.565586 3.289834 2.940161 19 H 2.528742 2.790681 3.432655 3.496339 2.986031 20 H 4.029032 4.353829 4.629010 4.351426 3.968116 21 C 3.565611 3.332563 3.027340 2.940161 3.289844 22 H 3.432691 2.790708 2.528736 2.986028 3.496354 23 H 4.629034 4.353845 4.029031 3.968120 4.351435 6 7 8 9 10 6 H 0.000000 7 H 2.679408 0.000000 8 O 2.814994 4.465684 0.000000 9 O 4.465682 2.814992 4.485369 0.000000 10 C 3.426373 2.824813 5.195914 4.550004 0.000000 11 C 3.718814 2.550020 4.882303 3.401692 1.391417 12 C 2.550022 3.718816 3.401700 4.882328 2.402880 13 C 2.824823 3.426364 4.550013 5.195920 1.403446 14 H 3.980747 3.033561 6.089771 5.095437 1.087710 15 H 4.474581 2.633160 5.652334 3.168420 2.148341 16 H 2.633160 4.474582 3.168444 5.652364 3.386873 17 H 3.033579 3.980734 5.095459 6.089774 2.159407 18 C 4.153519 3.616112 4.412816 3.533169 2.508873 19 H 4.504348 3.734794 4.301211 2.808291 3.394674 20 H 5.155162 4.523650 5.401873 4.352969 2.948136 21 C 3.616105 4.153528 3.533149 4.412851 2.912308 22 H 3.734779 4.504361 2.808260 4.301261 3.852912 23 H 4.523647 5.155169 4.352955 5.401908 3.448637 11 12 13 14 15 11 C 0.000000 12 C 2.734550 0.000000 13 C 2.402880 1.391416 0.000000 14 H 2.154228 3.379523 2.159408 0.000000 15 H 1.087471 3.813175 3.386873 2.477205 0.000000 16 H 3.813174 1.087471 2.148341 4.271846 4.884791 17 H 3.379523 2.154228 1.087710 2.479559 4.271846 18 C 1.514531 2.560323 2.912307 3.482330 2.219478 19 H 2.160223 3.337307 3.852912 4.299773 2.502373 20 H 2.107283 3.267838 3.448635 3.800876 2.575600 21 C 2.560324 1.514530 2.508873 3.998838 3.540963 22 H 3.337308 2.160221 3.394672 4.935149 4.221526 23 H 3.267840 2.107284 2.948138 4.483649 4.216282 16 17 18 19 20 16 H 0.000000 17 H 2.477205 0.000000 18 C 3.540962 3.998837 0.000000 19 H 4.221524 4.935149 1.093539 0.000000 20 H 4.216281 4.483648 1.097941 1.743433 0.000000 21 C 2.219477 3.482330 1.558375 2.209882 2.181852 22 H 2.502370 4.299772 2.209882 2.366409 2.904802 23 H 2.575602 3.800878 2.181852 2.904801 2.281226 21 22 23 21 C 0.000000 22 H 1.093539 0.000000 23 H 1.097941 1.743433 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 1.486155 -1.138579 -0.194000 2 8 0 2.035743 0.000014 0.407698 3 6 0 1.486135 1.138594 -0.194008 4 6 0 0.413788 0.698959 -1.113506 5 6 0 0.413796 -0.698968 -1.113498 6 1 0 0.126822 1.339693 -1.934362 7 1 0 0.126838 -1.339715 -1.934346 8 8 0 1.876655 2.242696 0.077320 9 8 0 1.876697 -2.242673 0.077330 10 6 0 -2.333100 -0.701753 -0.700947 11 6 0 -1.410351 -1.367283 0.100080 12 6 0 -1.410390 1.367267 0.100050 13 6 0 -2.333119 0.701694 -0.700963 14 1 0 -2.870621 -1.239825 -1.478547 15 1 0 -1.284375 -2.442403 -0.004039 16 1 0 -1.284441 2.442388 -0.004095 17 1 0 -2.870655 1.239734 -1.478576 18 6 0 -1.034203 -0.779174 1.444121 19 1 0 -0.079238 -1.183174 1.791471 20 1 0 -1.782343 -1.140603 2.161846 21 6 0 -1.034225 0.779201 1.444104 22 1 0 -0.079271 1.183236 1.791443 23 1 0 -1.782375 1.140624 2.161822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958794 0.8577874 0.6606988 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 814.1897535983 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: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt+freq.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=0.24D-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. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.27D-12 4.50D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 8.64D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.58D-15 Solved reduced A of dimension 414 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 0.82088 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 0.97566 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 4.324183 0.209074 -0.024529 -0.029121 0.327333 0.004090 2 O 0.209074 8.376206 0.209075 -0.098222 -0.098221 0.002656 3 C -0.024529 0.209075 4.324182 0.327335 -0.029122 -0.029698 4 C -0.029121 -0.098222 0.327335 5.385444 0.356853 0.365868 5 C 0.327333 -0.098221 -0.029122 0.356853 5.385445 -0.031301 6 H 0.004090 0.002656 -0.029698 0.365868 -0.031301 0.528271 7 H -0.029699 0.002656 0.004090 -0.031301 0.365868 -0.002775 8 O -0.000007 -0.063851 0.590877 -0.074051 0.003832 0.000190 9 O 0.590878 -0.063851 -0.000007 0.003832 -0.074051 -0.000034 10 C 0.000628 -0.000002 0.000411 -0.028558 -0.010264 -0.000017 11 C -0.001994 -0.001347 -0.000145 -0.016545 0.099050 0.000914 12 C -0.000145 -0.001347 -0.001994 0.099049 -0.016545 -0.010197 13 C 0.000411 -0.000002 0.000628 -0.010263 -0.028558 -0.004732 14 H -0.000021 0.000000 0.000006 -0.000162 0.000790 -0.000002 15 H -0.000330 0.000042 -0.000007 0.001322 -0.011800 -0.000033 16 H -0.000007 0.000042 -0.000330 -0.011799 0.001322 -0.000683 17 H 0.000006 0.000000 -0.000021 0.000790 -0.000162 0.000775 18 C -0.004079 0.001221 0.000599 -0.009483 -0.004656 0.000096 19 H 0.007978 -0.000007 -0.000193 0.000913 -0.008231 -0.000021 20 H 0.000185 0.000040 -0.000058 0.000118 0.001865 0.000005 21 C 0.000599 0.001220 -0.004079 -0.004656 -0.009483 0.000908 22 H -0.000193 -0.000007 0.007978 -0.008231 0.000913 0.000148 23 H -0.000058 0.000040 0.000185 0.001865 0.000118 -0.000035 7 8 9 10 11 12 1 C -0.029699 -0.000007 0.590878 0.000628 -0.001994 -0.000145 2 O 0.002656 -0.063851 -0.063851 -0.000002 -0.001347 -0.001347 3 C 0.004090 0.590877 -0.000007 0.000411 -0.000145 -0.001994 4 C -0.031301 -0.074051 0.003832 -0.028558 -0.016545 0.099049 5 C 0.365868 0.003832 -0.074051 -0.010264 0.099050 -0.016545 6 H -0.002775 0.000190 -0.000034 -0.000017 0.000914 -0.010197 7 H 0.528272 -0.000034 0.000190 -0.004732 -0.010197 0.000914 8 O -0.000034 7.998586 -0.000030 0.000003 0.000013 -0.000622 9 O 0.000190 -0.000030 7.998585 0.000157 -0.000623 0.000013 10 C -0.004732 0.000003 0.000157 4.899050 0.538841 -0.039099 11 C -0.010197 0.000013 -0.000623 0.538841 4.979779 -0.022524 12 C 0.000914 -0.000622 0.000013 -0.039099 -0.022524 4.979776 13 C -0.000017 0.000157 0.000003 0.514817 -0.039099 0.538841 14 H 0.000775 0.000000 -0.000001 0.370487 -0.048884 0.005577 15 H -0.000683 0.000000 0.002161 -0.039217 0.364981 0.000205 16 H -0.000033 0.002161 0.000000 0.006559 0.000205 0.364981 17 H -0.000002 -0.000001 0.000000 -0.047981 0.005577 -0.048884 18 C 0.000908 0.000025 -0.003721 -0.031819 0.381305 -0.033536 19 H 0.000148 -0.000014 0.004260 0.003525 -0.031118 0.001459 20 H -0.000035 -0.000001 -0.000021 -0.006101 -0.038405 0.001986 21 C 0.000096 -0.003721 0.000025 -0.029365 -0.033536 0.381305 22 H -0.000021 0.004261 -0.000014 0.000809 0.001459 -0.031118 23 H 0.000005 -0.000021 -0.000001 0.001708 0.001986 -0.038405 13 14 15 16 17 18 1 C 0.000411 -0.000021 -0.000330 -0.000007 0.000006 -0.004079 2 O -0.000002 0.000000 0.000042 0.000042 0.000000 0.001221 3 C 0.000628 0.000006 -0.000007 -0.000330 -0.000021 0.000599 4 C -0.010263 -0.000162 0.001322 -0.011799 0.000790 -0.009483 5 C -0.028558 0.000790 -0.011800 0.001322 -0.000162 -0.004656 6 H -0.004732 -0.000002 -0.000033 -0.000683 0.000775 0.000096 7 H -0.000017 0.000775 -0.000683 -0.000033 -0.000002 0.000908 8 O 0.000157 0.000000 0.000000 0.002161 -0.000001 0.000025 9 O 0.000003 -0.000001 0.002161 0.000000 0.000000 -0.003721 10 C 0.514817 0.370487 -0.039217 0.006559 -0.047981 -0.031819 11 C -0.039099 -0.048884 0.364981 0.000205 0.005577 0.381305 12 C 0.538841 0.005577 0.000205 0.364981 -0.048884 -0.033536 13 C 4.899049 -0.047981 0.006559 -0.039217 0.370487 -0.029366 14 H -0.047981 0.585941 -0.006820 -0.000125 -0.006811 0.005150 15 H 0.006559 -0.006820 0.562641 -0.000003 -0.000125 -0.045513 16 H -0.039217 -0.000125 -0.000003 0.562642 -0.006820 0.004806 17 H 0.370487 -0.006811 -0.000125 -0.006820 0.585941 -0.000144 18 C -0.029366 0.005150 -0.045513 0.004806 -0.000144 5.081348 19 H 0.000809 -0.000168 -0.000897 -0.000129 0.000013 0.360070 20 H 0.001708 -0.000045 -0.000811 -0.000103 -0.000004 0.376805 21 C -0.031819 -0.000144 0.004806 -0.045513 0.005150 0.321506 22 H 0.003525 0.000013 -0.000129 -0.000897 -0.000168 -0.026270 23 H -0.006101 -0.000004 -0.000103 -0.000811 -0.000045 -0.032825 19 20 21 22 23 1 C 0.007978 0.000185 0.000599 -0.000193 -0.000058 2 O -0.000007 0.000040 0.001220 -0.000007 0.000040 3 C -0.000193 -0.000058 -0.004079 0.007978 0.000185 4 C 0.000913 0.000118 -0.004656 -0.008231 0.001865 5 C -0.008231 0.001865 -0.009483 0.000913 0.000118 6 H -0.000021 0.000005 0.000908 0.000148 -0.000035 7 H 0.000148 -0.000035 0.000096 -0.000021 0.000005 8 O -0.000014 -0.000001 -0.003721 0.004261 -0.000021 9 O 0.004260 -0.000021 0.000025 -0.000014 -0.000001 10 C 0.003525 -0.006101 -0.029365 0.000809 0.001708 11 C -0.031118 -0.038405 -0.033536 0.001459 0.001986 12 C 0.001459 0.001986 0.381305 -0.031118 -0.038405 13 C 0.000809 0.001708 -0.031819 0.003525 -0.006101 14 H -0.000168 -0.000045 -0.000144 0.000013 -0.000004 15 H -0.000897 -0.000811 0.004806 -0.000129 -0.000103 16 H -0.000129 -0.000103 -0.045513 -0.000897 -0.000811 17 H 0.000013 -0.000004 0.005150 -0.000168 -0.000045 18 C 0.360070 0.376805 0.321506 -0.026270 -0.032825 19 H 0.544427 -0.035934 -0.026270 -0.008527 0.003826 20 H -0.035934 0.572293 -0.032824 0.003826 -0.012209 21 C -0.026270 -0.032824 5.081347 0.360070 0.376805 22 H -0.008527 0.003826 0.360070 0.544427 -0.035935 23 H 0.003826 -0.012209 0.376805 -0.035935 0.572293 Mulliken charges: 1 1 C 0.624818 2 O -0.475413 3 C 0.624818 4 C -0.220996 5 C -0.220996 6 H 0.175608 7 H 0.175608 8 O -0.457749 9 O -0.457748 10 C -0.099839 11 C -0.129691 12 C -0.129690 13 C -0.099839 14 H 0.142430 15 H 0.163752 16 H 0.163751 17 H 0.142430 18 C -0.312428 19 H 0.184079 20 H 0.167722 21 C -0.312428 22 H 0.184079 23 H 0.167722 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.624818 2 O -0.475413 3 C 0.624818 4 C -0.045388 5 C -0.045388 8 O -0.457749 9 O -0.457748 10 C 0.042590 11 C 0.034062 12 C 0.034062 13 C 0.042591 18 C 0.039373 21 C 0.039374 APT charges: 1 1 C 1.096787 2 O -0.751376 3 C 1.096788 4 C -0.129735 5 C -0.129728 6 H 0.019739 7 H 0.019737 8 O -0.700561 9 O -0.700561 10 C -0.068539 11 C 0.073200 12 C 0.073205 13 C -0.068541 14 H 0.031952 15 H 0.003949 16 H 0.003947 17 H 0.031952 18 C 0.047647 19 H 0.012549 20 H -0.011303 21 C 0.047648 22 H 0.012549 23 H -0.011304 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.096787 2 O -0.751376 3 C 1.096788 4 C -0.109996 5 C -0.109991 8 O -0.700561 9 O -0.700561 10 C -0.036587 11 C 0.077148 12 C 0.077152 13 C -0.036589 18 C 0.048893 21 C 0.048893 Electronic spatial extent (au): = 1897.7694 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= -0.0006 ZZZ= 0.8654 XYY= -26.9223 XXY= 0.0005 XXZ= -10.7889 XZZ= 0.2154 YZZ= 0.0000 YYZ= -4.0874 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.6288 YYYY= -844.9450 ZZZZ= -410.8683 XXXY= 0.0008 XXXZ= 8.2443 YYYX= -0.0003 YYYZ= 0.0002 ZZZX= 4.2110 ZZZY= -0.0001 XXYY= -374.6627 XXZZ= -253.5797 YYZZ= -189.1889 XXYZ= 0.0003 YYXZ= 0.9327 ZZXY= 0.0000 N-N= 8.141897535983D+02 E-N=-3.055732510032D+03 KE= 6.071044213641D+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 --- -448.4403 -13.8036 -11.7573 -0.0010 -0.0008 -0.0006 Low frequencies --- 3.2777 53.4271 109.1531 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.1444850 16.4919000 7.6519786 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 -- -448.4402 53.3095 109.1485 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 0.04 0.01 -0.02 0.01 -0.05 -0.09 0.08 -0.03 -0.04 2 8 0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.02 0.00 3 6 0.04 -0.01 -0.02 -0.01 -0.05 0.09 -0.08 -0.03 0.04 4 6 0.29 -0.08 -0.24 0.02 0.02 0.03 -0.05 -0.09 0.00 5 6 0.29 0.08 -0.24 -0.02 0.02 -0.03 0.05 -0.09 0.00 6 1 -0.12 0.07 0.04 0.06 0.06 0.04 0.02 -0.12 -0.05 7 1 -0.12 -0.07 0.04 -0.06 0.06 -0.04 -0.02 -0.12 0.05 8 8 -0.02 0.00 0.01 -0.02 -0.07 0.19 -0.24 0.01 0.10 9 8 -0.02 0.00 0.01 0.02 -0.07 -0.19 0.24 0.01 -0.10 10 6 0.02 -0.06 0.02 0.04 -0.09 0.07 -0.12 0.09 0.05 11 6 -0.33 -0.09 0.18 0.11 0.04 0.11 -0.26 -0.02 0.11 12 6 -0.33 0.09 0.18 -0.11 0.04 -0.11 0.26 -0.02 -0.11 13 6 0.02 0.06 0.02 -0.04 -0.09 -0.07 0.12 0.09 -0.05 14 1 0.20 0.01 -0.15 0.07 -0.20 0.12 -0.21 0.12 0.09 15 1 -0.19 -0.07 0.10 0.17 0.04 0.21 -0.39 -0.03 0.14 16 1 -0.19 0.07 0.10 -0.17 0.04 -0.21 0.39 -0.03 -0.14 17 1 0.20 -0.01 -0.15 -0.07 -0.20 -0.12 0.21 0.12 -0.09 18 6 -0.01 0.00 0.02 0.10 0.19 0.05 -0.07 0.01 0.04 19 1 0.03 -0.01 -0.11 0.16 0.34 0.04 -0.07 -0.06 -0.05 20 1 0.11 0.03 0.17 0.18 0.15 0.11 -0.02 0.12 0.15 21 6 -0.01 0.00 0.02 -0.10 0.19 -0.05 0.07 0.01 -0.04 22 1 0.03 0.01 -0.11 -0.16 0.34 -0.04 0.07 -0.06 0.05 23 1 0.11 -0.03 0.17 -0.18 0.15 -0.11 0.02 0.12 -0.15 4 5 6 A A A Frequencies -- 135.8145 161.5890 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 0.12 0.01 0.02 -0.07 0.08 -0.07 0.12 -0.01 -0.05 2 8 0.14 0.00 0.01 0.00 0.05 0.00 0.58 0.00 -0.52 3 6 0.12 -0.01 0.02 0.07 0.08 0.07 0.12 0.01 -0.05 4 6 -0.04 0.00 0.18 -0.07 0.18 0.10 -0.01 0.00 0.08 5 6 -0.04 0.00 0.18 0.07 0.18 -0.10 -0.01 0.00 0.08 6 1 -0.05 -0.02 0.17 0.07 0.22 0.08 -0.10 0.01 0.12 7 1 -0.05 0.02 0.17 -0.07 0.22 -0.08 -0.10 -0.01 0.12 8 8 0.29 -0.02 -0.18 0.21 0.05 0.00 -0.18 0.05 0.25 9 8 0.29 0.02 -0.18 -0.21 0.05 0.00 -0.18 -0.05 0.25 10 6 -0.08 0.00 -0.05 -0.07 -0.13 0.08 -0.05 0.00 -0.03 11 6 -0.16 0.00 0.03 -0.19 -0.14 0.17 -0.06 0.01 -0.01 12 6 -0.16 0.00 0.03 0.19 -0.14 -0.17 -0.06 -0.01 -0.01 13 6 -0.08 0.00 -0.05 0.07 -0.13 -0.08 -0.05 0.00 -0.03 14 1 -0.02 0.00 -0.09 -0.12 -0.16 0.13 -0.04 0.00 -0.04 15 1 -0.17 -0.01 0.04 -0.16 -0.14 0.17 -0.05 0.01 -0.01 16 1 -0.17 0.01 0.04 0.16 -0.14 -0.17 -0.05 -0.01 -0.01 17 1 -0.02 0.00 -0.09 0.12 -0.16 -0.13 -0.04 0.00 -0.04 18 6 -0.25 0.00 0.05 0.00 -0.06 0.06 -0.11 0.00 0.00 19 1 -0.26 0.01 0.10 0.06 -0.05 -0.07 -0.11 -0.01 0.01 20 1 -0.28 0.00 0.01 0.13 -0.02 0.22 -0.12 0.00 -0.01 21 6 -0.25 0.00 0.05 0.00 -0.06 -0.06 -0.11 0.00 0.00 22 1 -0.26 -0.01 0.10 -0.06 -0.05 0.07 -0.11 0.01 0.01 23 1 -0.28 0.00 0.01 -0.13 -0.02 -0.22 -0.12 0.00 -0.01 7 8 9 A A A Frequencies -- 223.6987 237.9794 364.2620 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 -0.01 0.01 0.00 0.04 0.00 0.05 -0.03 0.00 0.05 2 8 0.00 0.00 0.00 0.03 0.00 0.05 0.05 0.00 0.02 3 6 0.01 0.01 0.00 0.04 0.00 0.05 -0.03 0.00 0.05 4 6 0.02 0.02 -0.01 0.03 0.00 0.03 -0.09 -0.01 0.14 5 6 -0.02 0.02 0.01 0.03 0.00 0.03 -0.09 0.01 0.14 6 1 0.02 0.02 -0.02 0.06 -0.01 0.01 -0.11 0.00 0.15 7 1 -0.02 0.02 0.02 0.06 0.01 0.01 -0.11 0.00 0.15 8 8 0.00 0.01 0.04 0.07 -0.02 0.06 -0.04 0.02 -0.05 9 8 0.00 0.01 -0.04 0.07 0.02 0.06 -0.04 -0.02 -0.05 10 6 0.04 -0.05 -0.02 -0.22 0.00 0.07 0.08 0.00 -0.13 11 6 0.02 -0.02 0.02 -0.07 0.00 -0.09 -0.11 -0.02 0.04 12 6 -0.02 -0.02 -0.02 -0.07 0.00 -0.09 -0.11 0.02 0.04 13 6 -0.04 -0.05 0.02 -0.22 0.00 0.07 0.08 0.00 -0.13 14 1 0.09 -0.06 -0.06 -0.40 0.00 0.20 0.22 -0.01 -0.22 15 1 0.07 -0.01 0.03 -0.11 0.00 -0.11 -0.17 -0.03 0.08 16 1 -0.07 -0.01 -0.03 -0.11 0.00 -0.11 -0.17 0.03 0.08 17 1 -0.09 -0.06 0.06 -0.40 0.00 0.20 0.22 0.01 -0.22 18 6 -0.16 0.02 0.06 0.12 0.00 -0.15 0.14 0.00 -0.04 19 1 -0.32 -0.14 0.30 0.16 -0.01 -0.27 0.21 -0.01 -0.25 20 1 -0.41 0.22 -0.10 0.22 0.02 -0.04 0.32 0.00 0.15 21 6 0.16 0.02 -0.06 0.12 0.00 -0.15 0.14 0.00 -0.04 22 1 0.32 -0.14 -0.30 0.16 0.01 -0.27 0.21 0.01 -0.25 23 1 0.41 0.22 0.10 0.22 -0.02 -0.04 0.32 0.00 0.15 10 11 12 A A A Frequencies -- 406.8799 414.3312 527.9766 Red. masses -- 9.8469 5.9006 3.6648 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 0.07 -0.02 0.10 -0.13 0.07 0.11 0.01 -0.01 0.02 2 8 0.21 0.00 0.24 0.00 0.05 0.00 0.00 -0.01 0.00 3 6 0.07 0.02 0.10 0.13 0.07 -0.11 -0.01 -0.01 -0.02 4 6 0.18 -0.03 0.09 0.26 -0.02 -0.26 -0.02 0.01 -0.01 5 6 0.18 0.03 0.09 -0.26 -0.02 0.26 0.02 0.01 0.01 6 1 0.24 0.01 0.10 0.22 -0.15 -0.34 0.03 -0.02 -0.06 7 1 0.24 -0.01 0.10 -0.22 -0.15 0.34 -0.03 -0.02 0.06 8 8 -0.26 0.23 -0.26 0.03 0.05 0.13 -0.01 -0.01 0.00 9 8 -0.26 -0.23 -0.26 -0.03 0.05 -0.13 0.01 -0.01 0.00 10 6 -0.06 0.00 0.08 -0.07 0.00 0.10 0.21 0.13 -0.03 11 6 0.06 0.00 -0.05 0.02 -0.02 0.03 -0.01 0.01 0.14 12 6 0.06 0.00 -0.05 -0.02 -0.02 -0.03 0.01 0.01 -0.14 13 6 -0.06 0.00 0.08 0.07 0.00 -0.10 -0.21 0.13 0.03 14 1 -0.18 0.01 0.15 -0.14 -0.04 0.18 0.48 0.07 -0.18 15 1 0.12 0.01 -0.10 -0.07 -0.03 -0.01 -0.03 0.03 -0.07 16 1 0.12 -0.01 -0.10 0.07 -0.03 0.01 0.03 0.03 0.07 17 1 -0.18 -0.01 0.15 0.14 -0.04 -0.18 -0.48 0.07 0.18 18 6 -0.04 0.00 -0.03 0.03 -0.10 0.04 0.03 -0.12 0.14 19 1 -0.08 0.00 0.08 0.07 -0.06 0.00 0.09 -0.06 0.06 20 1 -0.12 0.01 -0.11 0.08 -0.12 0.08 0.12 -0.08 0.26 21 6 -0.04 0.00 -0.03 -0.03 -0.10 -0.04 -0.03 -0.12 -0.14 22 1 -0.08 0.00 0.08 -0.07 -0.06 0.00 -0.09 -0.06 -0.06 23 1 -0.12 -0.01 -0.11 -0.08 -0.12 -0.08 -0.12 -0.08 -0.26 13 14 15 A A A Frequencies -- 559.1929 592.3639 601.3647 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 0.03 -0.04 -0.06 0.06 -0.07 -0.05 -0.15 -0.11 -0.10 2 8 0.00 -0.05 0.00 -0.04 0.00 0.02 0.00 -0.13 0.00 3 6 -0.03 -0.04 0.06 0.06 0.07 -0.05 0.15 -0.11 0.10 4 6 0.00 0.06 0.06 0.05 0.02 -0.04 0.21 0.12 0.04 5 6 0.00 0.06 -0.06 0.05 -0.02 -0.04 -0.21 0.12 -0.04 6 1 0.04 0.16 0.13 0.07 -0.02 -0.09 0.40 0.33 0.13 7 1 -0.04 0.16 -0.13 0.07 0.02 -0.09 -0.40 0.33 -0.13 8 8 -0.04 0.00 -0.06 0.00 0.09 0.02 -0.14 0.06 -0.12 9 8 0.04 0.00 0.06 0.00 -0.09 0.02 0.14 0.06 0.12 10 6 -0.06 0.08 0.21 -0.15 0.03 -0.18 0.02 -0.04 -0.07 11 6 0.13 0.06 0.02 -0.01 0.33 0.02 -0.05 -0.02 0.01 12 6 -0.13 0.06 -0.02 -0.01 -0.33 0.02 0.05 -0.02 -0.01 13 6 0.06 0.08 -0.21 -0.15 -0.03 -0.18 -0.02 -0.04 0.07 14 1 -0.21 -0.04 0.39 -0.04 -0.22 -0.08 0.10 0.00 -0.16 15 1 0.00 0.05 -0.07 -0.04 0.32 0.09 0.04 -0.01 0.00 16 1 0.00 0.05 0.07 -0.04 -0.32 0.09 -0.04 -0.01 0.00 17 1 0.21 -0.04 -0.39 -0.04 0.22 -0.08 -0.10 0.00 0.16 18 6 0.01 -0.11 0.08 0.06 0.06 0.20 -0.01 0.02 -0.01 19 1 -0.06 -0.12 0.27 0.10 -0.04 -0.03 0.03 0.03 -0.10 20 1 -0.18 -0.07 -0.09 0.14 -0.12 0.20 0.07 0.01 0.06 21 6 -0.01 -0.11 -0.08 0.06 -0.06 0.20 0.01 0.02 0.01 22 1 0.06 -0.12 -0.27 0.10 0.04 -0.03 -0.03 0.03 0.10 23 1 0.18 -0.07 0.09 0.14 0.12 0.20 -0.07 0.01 -0.06 16 17 18 A A A Frequencies -- 627.5907 708.6814 732.6156 Red. masses -- 9.6957 7.9199 5.8897 Frc consts -- 2.2500 2.3435 1.8625 IR Inten -- 3.0304 26.6705 5.4108 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.35 -0.07 0.09 -0.04 0.28 0.29 0.07 -0.28 2 8 -0.21 0.00 -0.12 0.00 -0.11 0.00 -0.08 0.00 0.19 3 6 0.03 0.35 -0.07 -0.09 -0.04 -0.28 0.29 -0.07 -0.28 4 6 0.00 0.05 0.06 -0.13 0.35 -0.15 -0.06 0.02 0.07 5 6 0.00 -0.05 0.06 0.13 0.35 0.15 -0.06 -0.02 0.07 6 1 -0.25 -0.22 -0.07 0.01 0.28 -0.26 -0.31 0.01 0.16 7 1 -0.25 0.22 -0.07 -0.01 0.28 0.26 -0.31 -0.01 0.16 8 8 0.10 0.36 0.08 -0.10 -0.17 -0.01 -0.09 -0.03 0.05 9 8 0.10 -0.36 0.08 0.10 -0.17 0.01 -0.09 0.03 0.05 10 6 0.06 0.00 0.03 -0.05 -0.04 -0.01 0.04 0.01 -0.02 11 6 -0.02 -0.13 0.01 -0.03 0.01 -0.01 0.00 -0.04 0.01 12 6 -0.02 0.13 0.01 0.03 0.01 0.01 0.00 0.04 0.01 13 6 0.06 0.00 0.03 0.05 -0.04 0.01 0.04 -0.01 -0.02 14 1 -0.04 0.07 0.05 -0.07 -0.01 -0.01 -0.23 -0.01 0.18 15 1 -0.13 -0.14 0.05 0.16 0.04 -0.08 -0.22 -0.08 0.15 16 1 -0.13 0.14 0.05 -0.16 0.04 0.08 -0.22 0.08 0.15 17 1 -0.04 -0.07 0.05 0.07 -0.01 0.01 -0.23 0.01 0.18 18 6 -0.02 -0.02 -0.07 -0.01 0.00 -0.01 -0.03 0.01 -0.02 19 1 -0.01 0.05 -0.03 0.02 0.00 -0.09 0.01 0.06 -0.07 20 1 0.00 0.03 -0.03 0.06 -0.01 0.05 0.02 -0.03 0.02 21 6 -0.02 0.02 -0.07 0.01 0.00 0.01 -0.03 -0.01 -0.02 22 1 -0.01 -0.05 -0.03 -0.02 0.00 0.09 0.01 -0.06 -0.07 23 1 0.00 -0.03 -0.03 -0.06 -0.01 -0.05 0.02 0.03 0.02 19 20 21 A A A Frequencies -- 744.3309 765.0025 827.1849 Red. masses -- 1.1986 7.0348 1.3168 Frc consts -- 0.3912 2.4257 0.5309 IR Inten -- 54.3216 5.7002 9.2648 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 0.36 0.04 -0.26 -0.01 0.00 0.01 2 8 -0.02 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 3 6 0.03 0.00 -0.02 -0.36 0.04 0.26 -0.01 0.00 0.01 4 6 -0.01 -0.01 0.02 0.12 0.03 -0.18 0.02 -0.02 0.01 5 6 -0.01 0.01 0.02 -0.12 0.03 0.18 0.02 0.02 0.01 6 1 -0.19 0.01 0.10 0.30 0.07 -0.23 -0.33 0.08 0.22 7 1 -0.19 -0.01 0.10 -0.30 0.07 0.23 -0.33 -0.08 0.22 8 8 0.00 0.00 0.01 0.07 -0.05 -0.07 0.00 0.00 0.00 9 8 0.00 0.00 0.01 -0.07 -0.05 0.07 0.00 0.00 0.00 10 6 -0.05 -0.01 0.05 -0.04 -0.03 -0.03 0.01 0.00 0.00 11 6 0.00 0.02 0.00 -0.03 0.03 0.01 -0.01 0.06 0.03 12 6 0.00 -0.02 0.00 0.03 0.03 -0.01 -0.01 -0.06 0.03 13 6 -0.05 0.01 0.05 0.04 -0.03 0.03 0.01 0.00 0.00 14 1 0.37 0.07 -0.30 0.06 0.02 -0.13 -0.01 -0.07 0.07 15 1 0.38 0.09 -0.23 0.14 0.05 -0.05 -0.02 0.06 0.08 16 1 0.38 -0.09 -0.23 -0.14 0.05 0.05 -0.02 -0.06 0.08 17 1 0.37 -0.07 -0.30 -0.06 0.02 0.13 -0.01 0.07 0.07 18 6 -0.01 -0.01 -0.02 -0.04 -0.01 0.02 0.05 0.04 -0.06 19 1 0.02 0.01 -0.07 0.01 -0.02 -0.14 -0.15 -0.21 0.20 20 1 0.04 -0.01 0.03 0.05 0.00 0.12 -0.24 0.28 -0.25 21 6 -0.01 0.01 -0.02 0.04 -0.01 -0.02 0.05 -0.04 -0.06 22 1 0.02 -0.01 -0.07 -0.01 -0.02 0.14 -0.15 0.21 0.20 23 1 0.04 0.01 0.03 -0.05 0.00 -0.12 -0.24 -0.28 -0.25 22 23 24 A A A Frequencies -- 838.2282 838.6574 873.7455 Red. masses -- 2.4846 1.6048 1.4837 Frc consts -- 1.0286 0.6650 0.6673 IR Inten -- 0.5197 0.6100 8.0521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.04 -0.02 0.00 0.03 -0.01 -0.02 2 8 0.00 0.00 -0.01 0.00 0.04 0.00 0.05 0.00 0.06 3 6 -0.02 0.00 0.02 0.04 -0.02 0.00 0.03 0.01 -0.02 4 6 0.01 0.00 0.00 -0.04 -0.03 0.03 -0.07 0.02 -0.04 5 6 0.01 0.00 0.00 0.04 -0.03 -0.03 -0.07 -0.02 -0.04 6 1 -0.04 0.03 0.04 0.10 -0.08 -0.07 0.35 -0.10 -0.30 7 1 -0.04 -0.03 0.04 -0.10 -0.08 0.07 0.35 0.10 -0.30 8 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.01 9 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 10 6 0.05 0.01 0.05 -0.10 -0.04 0.01 -0.02 0.01 0.04 11 6 0.03 0.09 0.06 -0.02 0.08 0.01 -0.01 0.02 0.04 12 6 0.03 -0.09 0.06 0.02 0.08 -0.01 -0.01 -0.02 0.04 13 6 0.05 -0.01 0.05 0.10 -0.04 -0.01 -0.02 -0.01 0.04 14 1 0.02 -0.04 0.11 0.16 0.01 -0.20 0.28 0.04 -0.19 15 1 0.01 0.08 0.27 0.50 0.17 -0.26 -0.17 -0.01 0.15 16 1 0.01 -0.08 0.27 -0.50 0.17 0.26 -0.17 0.01 0.15 17 1 0.02 0.04 0.11 -0.16 0.01 0.20 0.28 -0.04 -0.19 18 6 -0.10 0.16 -0.12 -0.03 -0.03 0.05 0.02 0.03 -0.05 19 1 0.08 0.43 -0.31 0.02 -0.03 -0.10 -0.08 -0.10 0.08 20 1 0.19 -0.13 0.04 0.07 -0.04 0.15 -0.11 0.18 -0.12 21 6 -0.10 -0.16 -0.12 0.03 -0.03 -0.05 0.02 -0.03 -0.05 22 1 0.08 -0.43 -0.31 -0.02 -0.03 0.10 -0.08 0.10 0.08 23 1 0.19 0.13 0.04 -0.07 -0.04 -0.15 -0.11 -0.18 -0.12 25 26 27 A A A Frequencies -- 893.1262 897.7733 910.5024 Red. masses -- 3.7249 3.8635 2.7003 Frc consts -- 1.7506 1.8347 1.3189 IR Inten -- 2.8152 102.1091 17.0669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.05 -0.04 -0.12 -0.04 0.01 -0.05 0.01 2 8 0.20 0.00 0.18 0.00 0.34 0.00 0.00 0.17 0.00 3 6 -0.02 0.05 0.05 0.04 -0.12 0.04 -0.01 -0.05 -0.01 4 6 -0.15 0.01 -0.19 -0.01 0.03 0.02 0.06 0.01 0.02 5 6 -0.15 -0.01 -0.19 0.01 0.03 -0.02 -0.06 0.01 -0.02 6 1 -0.54 0.22 0.10 0.46 -0.01 -0.18 -0.16 0.18 0.23 7 1 -0.54 -0.22 0.10 -0.46 -0.01 0.18 0.16 0.18 -0.23 8 8 0.04 0.05 0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 9 8 0.04 -0.05 0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 10 6 0.02 0.00 -0.02 0.06 0.00 0.03 -0.05 0.03 -0.04 11 6 0.02 -0.01 -0.03 0.00 0.04 0.04 0.02 -0.10 -0.08 12 6 0.02 0.01 -0.03 0.00 0.04 -0.04 -0.02 -0.10 0.08 13 6 0.02 0.00 -0.02 -0.06 0.00 -0.03 0.05 0.03 0.04 14 1 -0.12 -0.01 0.08 0.08 -0.12 0.10 -0.15 0.21 -0.10 15 1 0.03 -0.01 -0.05 -0.09 0.02 0.13 -0.01 -0.10 -0.19 16 1 0.03 0.01 -0.05 0.09 0.02 -0.13 0.01 -0.10 0.19 17 1 -0.12 0.01 0.08 -0.08 -0.12 -0.10 0.15 0.21 0.10 18 6 -0.01 -0.02 0.03 0.01 -0.01 -0.11 0.02 0.03 0.14 19 1 0.04 0.07 -0.02 -0.06 -0.12 -0.04 0.09 0.24 0.21 20 1 0.05 -0.10 0.05 -0.08 -0.09 -0.24 0.06 0.16 0.24 21 6 -0.01 0.02 0.03 -0.01 -0.01 0.11 -0.02 0.03 -0.14 22 1 0.04 -0.07 -0.02 0.06 -0.12 0.04 -0.09 0.24 -0.21 23 1 0.05 0.10 0.05 0.08 -0.09 0.24 -0.06 0.16 -0.24 28 29 30 A A A Frequencies -- 957.0426 981.1649 985.6940 Red. masses -- 1.4994 1.7824 1.3184 Frc consts -- 0.8091 1.0110 0.7547 IR Inten -- 2.9256 8.9263 1.2089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 -0.01 2 8 0.00 -0.04 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 3 6 0.03 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 -0.01 4 6 -0.08 0.01 -0.01 0.01 0.00 -0.01 -0.03 -0.01 0.01 5 6 0.08 0.01 0.01 -0.01 0.00 0.01 -0.03 0.01 0.01 6 1 0.42 -0.22 -0.38 -0.05 0.04 0.04 0.12 -0.17 -0.17 7 1 -0.42 -0.22 0.38 0.05 0.04 -0.04 0.12 0.17 -0.17 8 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 6 0.01 0.03 -0.01 -0.04 0.04 0.13 0.01 -0.04 -0.05 11 6 0.01 -0.08 -0.04 0.00 -0.09 0.00 -0.04 -0.03 0.06 12 6 -0.01 -0.08 0.04 0.00 -0.09 0.00 -0.04 0.03 0.06 13 6 -0.01 0.03 0.01 0.04 0.04 -0.13 0.01 0.04 -0.05 14 1 -0.12 0.11 0.03 0.54 0.12 -0.34 -0.23 -0.11 0.16 15 1 0.05 -0.06 -0.15 -0.02 -0.09 -0.05 0.52 0.06 -0.10 16 1 -0.05 -0.06 0.15 0.02 -0.09 0.05 0.52 -0.06 -0.10 17 1 0.12 0.11 -0.03 -0.54 0.12 0.34 -0.23 0.11 0.16 18 6 0.04 0.02 0.02 0.01 0.03 -0.07 0.01 0.05 -0.01 19 1 0.01 0.11 0.18 -0.03 0.04 0.05 -0.02 0.00 0.02 20 1 -0.04 0.10 -0.03 -0.04 0.07 -0.12 -0.01 0.18 0.03 21 6 -0.04 0.02 -0.02 -0.01 0.03 0.07 0.01 -0.05 -0.01 22 1 -0.01 0.11 -0.18 0.03 0.04 -0.05 -0.02 0.00 0.02 23 1 0.04 0.10 0.03 0.04 0.07 0.12 -0.01 -0.18 0.03 31 32 33 A A A Frequencies -- 1023.5861 1026.6483 1054.1824 Red. masses -- 1.6774 2.5308 1.8292 Frc consts -- 1.0354 1.5716 1.1977 IR Inten -- 3.3634 5.1272 5.8516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 -0.01 2 8 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.01 4 6 -0.03 0.01 0.00 0.02 0.02 -0.01 0.02 0.00 -0.03 5 6 0.03 0.01 0.00 0.02 -0.02 -0.01 -0.02 0.00 0.03 6 1 0.08 -0.06 -0.10 -0.05 0.17 0.14 -0.20 0.03 0.07 7 1 -0.08 -0.06 0.10 -0.05 -0.17 0.14 0.20 0.03 -0.07 8 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.08 -0.06 -0.04 -0.11 -0.09 -0.05 -0.02 -0.01 -0.05 11 6 0.04 0.08 -0.04 0.06 -0.12 -0.03 -0.08 0.02 0.06 12 6 -0.04 0.08 0.04 0.06 0.12 -0.03 0.08 0.02 -0.06 13 6 0.08 -0.06 0.04 -0.11 0.09 -0.05 0.02 -0.01 0.05 14 1 0.19 0.03 -0.29 0.08 -0.04 -0.24 -0.05 0.00 -0.03 15 1 -0.47 -0.01 0.29 0.03 -0.17 0.33 0.21 0.07 -0.11 16 1 0.47 -0.01 -0.29 0.03 0.17 0.33 -0.21 0.07 0.11 17 1 -0.19 0.03 0.29 0.08 0.04 -0.24 0.05 0.00 0.03 18 6 0.05 -0.03 0.07 0.03 0.14 0.06 0.15 -0.01 -0.01 19 1 0.03 -0.02 0.14 0.04 0.31 0.25 -0.04 -0.12 0.39 20 1 -0.04 -0.03 -0.03 0.00 0.14 0.02 -0.22 0.06 -0.36 21 6 -0.05 -0.03 -0.07 0.03 -0.14 0.06 -0.15 -0.01 0.01 22 1 -0.03 -0.02 -0.14 0.04 -0.31 0.25 0.04 -0.12 -0.39 23 1 0.04 -0.03 0.03 0.00 -0.14 0.02 0.22 0.06 0.36 34 35 36 A A A Frequencies -- 1068.8406 1074.9285 1114.3681 Red. masses -- 1.2655 2.3391 1.7270 Frc consts -- 0.8518 1.5924 1.2636 IR Inten -- 9.0308 17.8867 0.9175 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.10 0.08 0.13 0.00 0.00 0.00 2 8 -0.03 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 3 6 0.03 -0.01 0.01 -0.10 0.08 -0.13 0.00 0.00 0.00 4 6 -0.02 0.08 -0.02 0.07 -0.06 0.13 0.00 0.00 0.00 5 6 -0.02 -0.08 -0.02 -0.07 -0.06 -0.13 0.00 0.00 0.00 6 1 0.29 0.56 0.23 0.60 0.20 0.14 0.01 0.02 0.01 7 1 0.29 -0.56 0.23 -0.60 0.20 -0.14 0.01 -0.02 0.01 8 8 0.00 0.02 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 9 8 0.00 -0.02 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 10 6 0.01 0.01 -0.01 -0.01 0.00 -0.02 0.05 0.10 0.03 11 6 -0.01 0.00 0.03 -0.01 0.00 0.01 -0.05 0.01 -0.06 12 6 -0.01 0.00 0.03 0.01 0.00 -0.01 -0.05 -0.01 -0.06 13 6 0.01 -0.01 -0.01 0.01 0.00 0.02 0.05 -0.10 0.03 14 1 -0.04 0.02 0.03 -0.01 0.02 -0.04 -0.14 0.44 -0.07 15 1 0.13 0.02 -0.03 0.03 0.01 0.02 -0.08 0.04 -0.35 16 1 0.13 -0.02 -0.03 -0.03 0.01 -0.02 -0.08 -0.04 -0.35 17 1 -0.04 -0.02 0.03 0.01 0.02 0.04 -0.14 -0.44 -0.07 18 6 -0.01 -0.02 -0.02 0.03 0.00 0.00 0.02 0.11 0.05 19 1 -0.02 -0.09 -0.06 -0.01 -0.04 0.08 0.01 0.15 0.12 20 1 0.01 0.06 0.03 -0.05 0.02 -0.07 0.01 0.27 0.11 21 6 -0.01 0.02 -0.02 -0.03 0.00 0.00 0.02 -0.11 0.05 22 1 -0.02 0.09 -0.06 0.01 -0.04 -0.08 0.01 -0.15 0.12 23 1 0.01 -0.06 0.03 0.05 0.02 0.07 0.01 -0.27 0.11 37 38 39 A A A Frequencies -- 1181.4693 1186.6670 1233.3316 Red. masses -- 1.1873 1.0487 1.1279 Frc consts -- 0.9765 0.8701 1.0109 IR Inten -- 0.6783 2.1370 7.9166 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.02 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 3 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.02 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 6 1 0.02 0.02 0.01 -0.07 -0.06 -0.02 -0.07 -0.04 -0.02 7 1 -0.02 0.02 -0.01 -0.07 0.06 -0.02 -0.07 0.04 -0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 -0.03 0.02 -0.01 0.02 -0.01 0.00 -0.02 0.01 11 6 -0.05 0.03 -0.05 0.02 0.00 0.01 0.04 -0.01 -0.02 12 6 0.05 0.03 0.05 0.02 0.00 0.01 0.04 0.01 -0.02 13 6 -0.02 -0.03 -0.02 -0.01 -0.02 -0.01 0.00 0.02 0.01 14 1 0.17 -0.35 0.15 -0.18 0.40 -0.16 0.08 -0.19 0.07 15 1 -0.28 0.05 -0.47 0.16 -0.02 0.36 -0.12 -0.03 -0.05 16 1 0.28 0.05 0.47 0.16 0.02 0.36 -0.12 0.03 -0.05 17 1 -0.17 -0.35 -0.15 -0.18 -0.40 -0.16 0.08 0.19 0.07 18 6 0.01 0.01 0.01 -0.01 -0.01 0.00 -0.04 0.01 0.00 19 1 0.01 0.05 0.04 -0.05 -0.27 -0.19 -0.06 -0.22 -0.21 20 1 0.00 0.11 0.04 0.02 0.00 0.04 0.11 0.43 0.36 21 6 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.04 -0.01 0.00 22 1 -0.01 0.05 -0.04 -0.05 0.27 -0.19 -0.06 0.22 -0.21 23 1 0.00 0.11 -0.04 0.02 0.00 0.04 0.11 -0.43 0.36 40 41 42 A A A Frequencies -- 1267.6021 1289.0114 1317.1717 Red. masses -- 7.3461 1.0896 2.0475 Frc consts -- 6.9546 1.0667 2.0929 IR Inten -- 296.2445 1.8961 7.0244 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.17 0.28 0.00 0.00 0.00 0.02 0.02 0.04 2 8 -0.18 0.00 -0.18 0.00 0.00 0.00 -0.01 0.00 -0.02 3 6 0.29 -0.17 0.28 0.00 0.00 0.00 0.02 -0.02 0.04 4 6 -0.13 -0.08 -0.10 0.00 0.00 0.01 0.01 0.03 -0.02 5 6 -0.13 0.08 -0.10 0.00 0.00 -0.01 0.01 -0.03 -0.02 6 1 -0.15 -0.21 -0.21 -0.01 -0.03 -0.02 -0.12 -0.08 -0.06 7 1 -0.15 0.21 -0.21 0.01 -0.03 0.02 -0.12 0.08 -0.06 8 8 -0.03 0.08 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 9 8 -0.03 -0.08 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 10 6 0.03 -0.02 0.01 0.00 0.00 0.01 -0.05 0.06 -0.05 11 6 -0.04 0.01 -0.04 0.02 0.00 -0.01 0.05 0.02 0.10 12 6 -0.04 -0.01 -0.04 -0.02 0.00 0.01 0.05 -0.02 0.10 13 6 0.03 0.02 0.01 0.00 0.00 -0.01 -0.05 -0.06 -0.05 14 1 -0.03 0.03 0.02 -0.02 0.03 0.00 -0.09 0.14 -0.09 15 1 0.10 0.02 0.08 0.00 -0.01 0.03 -0.04 0.01 0.01 16 1 0.10 -0.02 0.08 0.00 -0.01 -0.03 -0.04 -0.01 0.01 17 1 -0.03 -0.03 0.02 0.02 0.03 0.00 -0.09 -0.14 -0.09 18 6 0.02 0.03 0.02 0.05 0.00 -0.01 -0.01 -0.12 -0.08 19 1 -0.01 -0.04 0.03 -0.07 -0.43 -0.15 0.08 0.42 0.30 20 1 -0.02 -0.27 -0.16 0.04 0.48 0.21 0.05 0.28 0.19 21 6 0.02 -0.03 0.02 -0.05 0.00 0.01 -0.01 0.12 -0.08 22 1 -0.01 0.04 0.03 0.07 -0.43 0.15 0.08 -0.42 0.30 23 1 -0.02 0.27 -0.16 -0.04 0.48 -0.21 0.05 -0.28 0.19 43 44 45 A A A Frequencies -- 1342.3400 1369.9813 1405.9664 Red. masses -- 1.7266 1.3202 1.5946 Frc consts -- 1.8330 1.4599 1.8571 IR Inten -- 1.3373 1.0233 2.1861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.23 0.58 0.26 0.00 -0.01 0.00 0.02 0.00 -0.01 7 1 -0.23 0.58 -0.26 0.00 -0.01 0.00 -0.02 0.00 0.01 8 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.02 -0.03 0.02 -0.01 0.06 0.00 11 6 0.01 0.00 0.00 0.02 -0.01 0.03 -0.04 -0.04 -0.09 12 6 -0.01 0.00 0.00 -0.02 -0.01 -0.03 0.04 -0.04 0.09 13 6 -0.01 0.00 0.00 -0.02 -0.03 -0.02 0.01 0.06 0.00 14 1 -0.02 0.03 0.00 -0.11 0.24 -0.09 0.20 -0.38 0.15 15 1 0.00 0.00 0.02 -0.16 -0.01 -0.29 0.20 -0.05 0.30 16 1 0.00 0.00 -0.02 0.16 -0.01 0.29 -0.20 -0.05 -0.30 17 1 0.02 0.03 0.00 0.11 0.24 0.09 -0.20 -0.38 -0.15 18 6 0.00 0.00 0.00 0.01 0.08 0.06 0.03 0.05 0.09 19 1 -0.01 -0.04 -0.01 -0.06 -0.34 -0.23 -0.01 -0.24 -0.14 20 1 0.01 0.03 0.02 -0.04 -0.30 -0.18 -0.05 -0.19 -0.11 21 6 0.00 0.00 0.00 -0.01 0.08 -0.06 -0.03 0.05 -0.09 22 1 0.01 -0.04 0.01 0.06 -0.34 0.23 0.01 -0.24 0.14 23 1 -0.01 0.03 -0.02 0.04 -0.30 0.18 0.05 -0.19 0.11 46 47 48 A A A Frequencies -- 1430.2259 1479.2756 1524.0312 Red. masses -- 2.9878 1.9502 1.1304 Frc consts -- 3.6008 2.5144 1.5470 IR Inten -- 19.7038 3.0531 8.9499 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 0.25 0.00 -0.01 -0.08 -0.01 0.00 0.00 0.00 5 6 0.05 -0.25 0.00 -0.01 0.08 -0.01 0.00 0.00 0.00 6 1 -0.32 -0.17 -0.22 0.07 0.03 0.06 0.00 0.00 0.00 7 1 -0.32 0.17 -0.22 0.07 -0.03 0.06 0.00 0.00 0.00 8 8 -0.02 -0.02 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 9 8 -0.02 0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 0.07 -0.02 -0.03 -0.08 -0.04 -0.03 0.02 -0.02 11 6 0.01 -0.06 0.07 0.09 -0.01 0.13 0.02 -0.01 0.01 12 6 0.01 0.06 0.07 0.09 0.01 0.13 -0.02 -0.01 -0.01 13 6 -0.03 -0.07 -0.02 -0.03 0.08 -0.04 0.03 0.02 0.02 14 1 0.07 -0.10 0.02 -0.18 0.20 -0.16 0.02 -0.09 0.02 15 1 -0.03 -0.03 -0.27 -0.30 -0.01 -0.44 -0.02 -0.01 -0.03 16 1 -0.03 0.03 -0.27 -0.30 0.01 -0.44 0.02 -0.01 0.03 17 1 0.07 0.10 0.02 -0.18 -0.20 -0.16 -0.02 -0.09 -0.02 18 6 0.01 0.07 0.01 -0.01 0.04 -0.02 -0.01 0.04 -0.04 19 1 -0.06 -0.20 -0.13 -0.05 -0.15 -0.14 -0.25 -0.22 0.38 20 1 -0.02 -0.23 -0.16 0.00 -0.12 -0.09 0.35 -0.23 0.23 21 6 0.01 -0.07 0.01 -0.01 -0.04 -0.02 0.01 0.04 0.04 22 1 -0.06 0.20 -0.13 -0.05 0.15 -0.14 0.25 -0.22 -0.38 23 1 -0.02 0.23 -0.16 0.00 0.12 -0.09 -0.35 -0.23 -0.23 49 50 51 A A A Frequencies -- 1535.7036 1557.5993 1589.3762 Red. masses -- 1.8652 1.6739 3.1789 Frc consts -- 2.5918 2.3927 4.7313 IR Inten -- 8.6036 0.7884 10.4936 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 0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 -0.08 -0.01 0.00 -0.07 -0.01 0.01 0.00 0.00 5 6 0.00 0.08 -0.01 0.00 0.07 -0.01 -0.01 0.00 0.00 6 1 0.04 0.03 0.08 0.02 0.02 0.06 -0.02 -0.01 0.00 7 1 0.04 -0.03 0.08 0.02 -0.02 0.06 0.02 -0.01 0.00 8 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.04 0.15 -0.03 -0.04 0.13 -0.03 0.14 -0.11 0.14 11 6 0.02 -0.05 0.02 0.02 -0.05 0.03 -0.13 0.07 -0.15 12 6 0.02 0.05 0.02 0.02 0.05 0.03 0.13 0.07 0.15 13 6 -0.04 -0.15 -0.03 -0.04 -0.13 -0.03 -0.14 -0.11 -0.14 14 1 0.12 -0.15 0.08 0.10 -0.13 0.06 -0.09 0.42 -0.04 15 1 0.06 -0.05 0.02 0.04 -0.06 0.02 0.13 0.09 0.23 16 1 0.06 0.05 0.02 0.04 0.06 0.02 -0.13 0.09 -0.23 17 1 0.12 0.15 0.08 0.10 0.13 0.06 0.09 0.42 0.04 18 6 -0.01 0.05 -0.04 0.01 0.00 0.05 0.02 0.00 0.02 19 1 -0.23 -0.24 0.31 0.21 0.13 -0.42 -0.09 -0.04 0.28 20 1 0.31 -0.26 0.18 -0.32 0.15 -0.25 0.15 -0.10 0.11 21 6 -0.01 -0.05 -0.04 0.01 0.00 0.05 -0.02 0.00 -0.02 22 1 -0.23 0.24 0.31 0.21 -0.13 -0.42 0.09 -0.04 -0.28 23 1 0.31 0.26 0.18 -0.32 -0.15 -0.25 -0.15 -0.10 -0.11 52 53 54 A A A Frequencies -- 1846.8490 1905.2028 3035.1854 Red. masses -- 12.7122 12.5292 1.0748 Frc consts -- 25.5467 26.7950 5.8337 IR Inten -- 555.0932 253.5966 11.6362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.50 -0.17 -0.21 0.53 -0.15 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.03 0.00 0.03 0.00 0.00 0.00 3 6 0.23 0.50 0.17 -0.21 -0.53 -0.15 0.00 0.00 0.00 4 6 -0.03 -0.05 -0.03 0.03 0.04 0.02 0.00 0.00 0.00 5 6 0.03 -0.05 0.03 0.03 -0.04 0.02 0.00 0.00 0.00 6 1 0.04 0.11 0.05 -0.06 -0.12 -0.03 0.00 0.00 0.00 7 1 -0.04 0.11 -0.05 -0.06 0.12 -0.03 0.00 0.00 0.00 8 8 -0.13 -0.34 -0.09 0.12 0.32 0.08 0.00 0.00 0.00 9 8 0.13 -0.34 0.09 0.12 -0.32 0.08 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 0.00 0.00 -0.03 0.00 0.01 0.00 -0.01 0.00 16 1 0.04 0.00 0.00 -0.03 0.00 0.01 0.00 -0.01 0.00 17 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.04 19 1 -0.01 0.02 0.03 0.01 0.03 0.02 -0.11 0.04 -0.02 20 1 0.02 0.00 0.02 0.01 0.02 0.01 0.48 0.22 -0.45 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.04 22 1 0.01 0.02 -0.03 0.01 -0.03 0.02 0.11 0.04 0.02 23 1 -0.02 0.00 -0.02 0.01 -0.02 0.01 -0.48 0.22 0.45 55 56 57 A A A Frequencies -- 3052.3405 3102.1041 3115.3702 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8778 6.1817 6.2499 IR Inten -- 28.7568 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 8 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 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 16 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.03 0.02 -0.04 -0.06 0.02 -0.01 0.06 -0.02 0.01 19 1 0.17 -0.06 0.04 0.62 -0.25 0.21 -0.60 0.25 -0.21 20 1 -0.47 -0.21 0.44 0.06 0.04 -0.07 -0.11 -0.06 0.12 21 6 0.03 -0.02 -0.04 0.06 0.02 0.01 0.06 0.02 0.01 22 1 0.17 0.06 0.04 -0.62 -0.25 -0.21 -0.60 -0.25 -0.21 23 1 -0.47 0.21 0.44 -0.06 0.04 0.07 -0.11 0.06 0.12 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 15.7562 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 8 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 6 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 -0.01 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.03 0.04 0.02 0.02 0.03 -0.01 -0.01 -0.02 11 6 0.00 -0.02 0.00 0.00 -0.04 0.00 0.01 -0.06 0.00 12 6 0.00 -0.02 0.00 0.00 0.04 0.00 -0.01 -0.06 0.00 13 6 -0.03 0.03 -0.04 0.02 -0.02 0.03 0.01 -0.01 0.02 14 1 -0.32 -0.32 -0.46 -0.24 -0.24 -0.35 0.15 0.14 0.21 15 1 -0.03 0.29 0.03 -0.06 0.50 0.05 -0.08 0.63 0.06 16 1 0.03 0.29 -0.03 -0.06 -0.50 0.05 0.08 0.63 -0.06 17 1 0.32 -0.32 0.46 -0.24 0.24 -0.35 -0.15 0.14 -0.21 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 61 62 63 A A A Frequencies -- 3201.6775 3266.0440 3279.1667 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6266 6.8485 6.9613 IR Inten -- 13.3797 1.4660 0.0037 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 8 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 -0.02 0.04 -0.05 -0.02 0.04 -0.05 5 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 6 1 0.00 0.00 0.00 0.20 -0.42 0.53 0.20 -0.42 0.53 7 1 0.00 0.00 0.00 -0.20 -0.42 -0.53 0.20 0.42 0.53 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.25 0.25 0.36 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.06 0.48 0.05 0.00 -0.01 0.00 0.00 0.01 0.00 16 1 -0.06 -0.48 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 17 1 0.25 -0.25 0.36 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 -0.01 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 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.133162103.949332731.56411 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) 113.76628 (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 1931.33 1971.10 2022.87 2057.77 2128.34 2192.74 2209.53 2241.04 2286.76 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 -153.624004 Total V=0 0.471089D+17 16.673103 38.391238 Vib (Bot) 0.194399D-80 -80.711307 -185.844651 Vib (Bot) 1 0.387651D+01 0.588441 1.354935 Vib (Bot) 2 0.187679D+01 0.273416 0.629563 Vib (Bot) 3 0.149882D+01 0.175751 0.404681 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 -0.124587 Vib (Bot) 7 0.824696D+00 -0.083706 -0.192740 Vib (Bot) 8 0.501750D+00 -0.299513 -0.689653 Vib (Bot) 9 0.435839D+00 -0.360674 -0.830482 Vib (Bot) 10 0.425619D+00 -0.370979 -0.854211 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 -1.394516 Vib (V=0) 0.478469D+03 2.679853 6.170590 Vib (V=0) 1 0.440862D+01 0.644303 1.483562 Vib (V=0) 2 0.244225D+01 0.387790 0.892920 Vib (V=0) 3 0.208002D+01 0.318068 0.732379 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 0.151462D+01 0.180302 0.415161 Vib (V=0) 7 0.146443D+01 0.165668 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 -0.000004206 0.000016483 0.000005000 2 8 -0.000002361 -0.000000070 -0.000008410 3 6 -0.000004304 -0.000016380 0.000004977 4 6 -0.000006221 0.000019018 -0.000005113 5 6 -0.000006362 -0.000019209 -0.000004977 6 1 0.000002474 0.000004336 0.000011526 7 1 0.000002457 -0.000004326 0.000011488 8 8 -0.000000984 0.000011142 -0.000005555 9 8 -0.000000946 -0.000011152 -0.000005451 10 6 -0.000010416 0.000008653 -0.000004778 11 6 0.000010702 -0.000000025 -0.000003894 12 6 0.000010663 -0.000000026 -0.000003841 13 6 -0.000010345 -0.000008663 -0.000004739 14 1 -0.000004291 -0.000003451 0.000003662 15 1 -0.000003664 -0.000007406 -0.000003245 16 1 -0.000003714 0.000007433 -0.000003322 17 1 -0.000004356 0.000003462 0.000003628 18 6 -0.000002647 0.000009140 0.000012867 19 1 0.000017209 -0.000003024 0.000001971 20 1 0.000003352 -0.000005645 -0.000008283 21 6 -0.000002511 -0.000008937 0.000012759 22 1 0.000017106 0.000002989 0.000002044 23 1 0.000003366 0.000005659 -0.000008315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019209 RMS 0.000008029 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022344 RMS 0.000006800 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: R11 R9 D20 D18 D46 1 0.56493 0.56493 0.14566 -0.14566 -0.13617 D67 D59 D72 D49 D68 1 0.13617 0.12924 -0.12924 -0.12454 0.12454 Angle between quadratic step and forces= 47.59 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024731 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 2.64594 0.00000 0.00000 0.00000 0.00000 2.64594 R2 2.79570 0.00000 0.00000 0.00001 0.00001 2.79571 R3 2.27174 -0.00001 0.00000 -0.00002 -0.00002 2.27172 R4 2.64594 0.00000 0.00000 0.00000 0.00000 2.64594 R5 2.79570 0.00000 0.00000 0.00001 0.00001 2.79571 R6 2.27174 -0.00001 0.00000 -0.00002 -0.00002 2.27172 R7 2.64170 -0.00001 0.00000 -0.00004 -0.00004 2.64165 R8 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R9 4.32866 0.00001 0.00000 -0.00011 -0.00011 4.32855 R10 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R11 4.32864 0.00001 0.00000 -0.00009 -0.00009 4.32855 R12 2.62940 -0.00002 0.00000 -0.00002 -0.00002 2.62938 R13 2.65213 -0.00001 0.00000 0.00000 0.00000 2.65213 R14 2.05547 -0.00001 0.00000 -0.00002 -0.00002 2.05545 R15 2.05502 -0.00001 0.00000 -0.00002 -0.00002 2.05500 R16 2.86205 0.00000 0.00000 0.00000 0.00000 2.86205 R17 2.62940 -0.00002 0.00000 -0.00002 -0.00002 2.62938 R18 2.05502 -0.00001 0.00000 -0.00002 -0.00002 2.05500 R19 2.86205 0.00000 0.00000 0.00000 0.00000 2.86205 R20 2.05547 -0.00001 0.00000 -0.00002 -0.00002 2.05545 R21 2.06649 -0.00001 0.00000 -0.00003 -0.00003 2.06646 R22 2.07481 -0.00001 0.00000 -0.00002 -0.00002 2.07479 R23 2.94490 0.00000 0.00000 0.00002 0.00002 2.94492 R24 2.06649 -0.00001 0.00000 -0.00003 -0.00003 2.06646 R25 2.07481 -0.00001 0.00000 -0.00002 -0.00002 2.07479 A1 1.88595 0.00000 0.00000 -0.00002 -0.00002 1.88594 A2 2.12039 0.00000 0.00000 0.00001 0.00001 2.12041 A3 2.27664 0.00000 0.00000 0.00000 0.00000 2.27664 A4 1.89918 0.00000 0.00000 0.00001 0.00001 1.89919 A5 1.88595 0.00000 0.00000 -0.00002 -0.00002 1.88594 A6 2.12039 0.00000 0.00000 0.00002 0.00002 2.12041 A7 2.27664 0.00000 0.00000 0.00000 0.00000 2.27664 A8 1.87251 0.00000 0.00000 0.00001 0.00001 1.87252 A9 2.08131 -0.00001 0.00000 -0.00002 -0.00002 2.08129 A10 1.73276 0.00002 0.00000 0.00026 0.00026 1.73302 A11 2.20583 0.00000 0.00000 0.00000 0.00000 2.20583 A12 1.86686 0.00000 0.00000 0.00001 0.00001 1.86687 A13 1.58877 -0.00001 0.00000 -0.00021 -0.00021 1.58856 A14 1.87251 0.00000 0.00000 0.00001 0.00001 1.87252 A15 2.08131 -0.00001 0.00000 -0.00002 -0.00002 2.08129 A16 1.73276 0.00002 0.00000 0.00026 0.00026 1.73302 A17 2.20583 0.00000 0.00000 0.00000 0.00000 2.20583 A18 1.86686 0.00000 0.00000 0.00001 0.00001 1.86687 A19 1.58878 -0.00001 0.00000 -0.00022 -0.00022 1.58856 A20 2.06954 0.00000 0.00000 -0.00001 -0.00001 2.06954 A21 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A22 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A23 1.65446 -0.00002 0.00000 -0.00009 -0.00009 1.65437 A24 1.71678 0.00000 0.00000 -0.00009 -0.00009 1.71669 A25 1.73056 0.00002 0.00000 0.00016 0.00016 1.73072 A26 2.08815 0.00000 0.00000 0.00002 0.00002 2.08817 A27 2.08272 0.00000 0.00000 -0.00003 -0.00003 2.08270 A28 2.02650 0.00000 0.00000 0.00002 0.00002 2.02652 A29 1.65446 -0.00002 0.00000 -0.00009 -0.00009 1.65437 A30 1.71679 0.00000 0.00000 -0.00009 -0.00009 1.71669 A31 1.73055 0.00002 0.00000 0.00017 0.00017 1.73072 A32 2.08815 0.00000 0.00000 0.00002 0.00002 2.08817 A33 2.08272 0.00000 0.00000 -0.00003 -0.00003 2.08270 A34 2.02650 0.00000 0.00000 0.00002 0.00002 2.02652 A35 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A36 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A37 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 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 1.96958 0.00000 0.00000 -0.00001 -0.00001 1.96957 A41 1.83983 0.00000 0.00000 0.00004 0.00004 1.83987 A42 1.94922 0.00000 0.00000 0.00003 0.00003 1.94925 A43 1.90624 0.00000 0.00000 -0.00006 -0.00006 1.90618 A44 1.96958 0.00000 0.00000 -0.00001 -0.00001 1.96957 A45 1.93404 0.00000 0.00000 0.00004 0.00004 1.93408 A46 1.85778 0.00000 0.00000 -0.00004 -0.00004 1.85773 A47 1.94922 0.00000 0.00000 0.00003 0.00003 1.94925 A48 1.90624 0.00000 0.00000 -0.00006 -0.00006 1.90618 A49 1.83983 0.00000 0.00000 0.00004 0.00004 1.83987 D1 -0.12234 0.00000 0.00000 0.00001 0.00001 -0.12233 D2 3.03863 0.00000 0.00000 -0.00011 -0.00011 3.03851 D3 0.07446 0.00000 0.00000 -0.00001 -0.00001 0.07445 D4 2.73466 0.00000 0.00000 -0.00002 -0.00002 2.73464 D5 -1.86510 -0.00001 0.00000 -0.00012 -0.00012 -1.86523 D6 -3.08884 0.00001 0.00000 0.00013 0.00013 -3.08872 D7 -0.42865 0.00000 0.00000 0.00012 0.00012 -0.42852 D8 1.25478 0.00000 0.00000 0.00001 0.00001 1.25479 D9 0.12234 0.00000 0.00000 -0.00001 -0.00001 0.12233 D10 -3.03863 0.00000 0.00000 0.00012 0.00012 -3.03851 D11 -0.07445 0.00000 0.00000 0.00000 0.00000 -0.07445 D12 -2.73466 0.00000 0.00000 0.00001 0.00001 -2.73464 D13 1.86511 0.00001 0.00000 0.00011 0.00011 1.86523 D14 3.08886 -0.00001 0.00000 -0.00014 -0.00014 3.08872 D15 0.42865 0.00000 0.00000 -0.00013 -0.00013 0.42852 D16 -1.25476 0.00000 0.00000 -0.00003 -0.00003 -1.25479 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 -2.61592 0.00001 0.00000 0.00002 0.00002 -2.61590 D19 1.84574 0.00002 0.00000 0.00031 0.00031 1.84605 D20 2.61591 -0.00001 0.00000 -0.00001 -0.00001 2.61590 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -1.82153 0.00001 0.00000 0.00029 0.00029 -1.82124 D23 -1.84576 -0.00002 0.00000 -0.00029 -0.00029 -1.84605 D24 1.82152 -0.00001 0.00000 -0.00028 -0.00028 1.82124 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 -2.95927 -0.00001 0.00000 -0.00017 -0.00017 -2.95943 D27 1.21330 0.00000 0.00000 -0.00015 -0.00015 1.21315 D28 -0.85162 -0.00001 0.00000 -0.00018 -0.00018 -0.85180 D29 -1.01523 0.00000 0.00000 -0.00005 -0.00005 -1.01528 D30 -3.12585 0.00000 0.00000 -0.00003 -0.00003 -3.12588 D31 1.09242 -0.00001 0.00000 -0.00007 -0.00007 1.09235 D32 1.23169 0.00000 0.00000 -0.00013 -0.00013 1.23156 D33 -0.87893 0.00000 0.00000 -0.00011 -0.00011 -0.87905 D34 -2.94385 -0.00001 0.00000 -0.00015 -0.00015 -2.94400 D35 2.95928 0.00001 0.00000 0.00015 0.00015 2.95943 D36 -1.21328 0.00000 0.00000 0.00013 0.00013 -1.21315 D37 0.85164 0.00001 0.00000 0.00017 0.00017 0.85180 D38 1.01525 0.00000 0.00000 0.00003 0.00003 1.01528 D39 3.12587 0.00000 0.00000 0.00001 0.00001 3.12588 D40 -1.09240 0.00000 0.00000 0.00005 0.00005 -1.09235 D41 -1.23167 0.00000 0.00000 0.00012 0.00012 -1.23156 D42 0.87895 0.00000 0.00000 0.00010 0.00010 0.87905 D43 2.94387 0.00001 0.00000 0.00013 0.00013 2.94400 D44 -1.18200 -0.00001 0.00000 -0.00005 -0.00005 -1.18205 D45 -2.97019 0.00000 0.00000 0.00011 0.00011 -2.97008 D46 0.62112 0.00001 0.00000 0.00008 0.00008 0.62120 D47 1.70716 -0.00001 0.00000 -0.00005 -0.00005 1.70712 D48 -0.08102 0.00000 0.00000 0.00011 0.00011 -0.08092 D49 -2.77290 0.00001 0.00000 0.00008 0.00008 -2.77282 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 2.89053 0.00000 0.00000 0.00000 0.00000 2.89053 D52 -2.89054 0.00000 0.00000 0.00000 0.00000 -2.89053 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.02900 -0.00001 0.00000 -0.00015 -0.00015 -1.02914 D55 -3.02078 -0.00001 0.00000 -0.00020 -0.00020 -3.02097 D56 1.17171 -0.00001 0.00000 -0.00009 -0.00009 1.17162 D57 -2.78854 0.00000 0.00000 -0.00014 -0.00014 -2.78868 D58 1.50286 0.00000 0.00000 -0.00018 -0.00018 1.50268 D59 -0.58784 0.00000 0.00000 -0.00008 -0.00008 -0.58792 D60 0.78733 0.00000 0.00000 -0.00016 -0.00016 0.78717 D61 -1.20445 0.00000 0.00000 -0.00021 -0.00021 -1.20466 D62 2.98803 0.00000 0.00000 -0.00010 -0.00010 2.98793 D63 1.18200 0.00001 0.00000 0.00005 0.00005 1.18205 D64 -1.70717 0.00001 0.00000 0.00006 0.00006 -1.70712 D65 2.97019 0.00000 0.00000 -0.00011 -0.00011 2.97008 D66 0.08102 0.00000 0.00000 -0.00010 -0.00010 0.08092 D67 -0.62111 -0.00001 0.00000 -0.00009 -0.00009 -0.62120 D68 2.77290 -0.00001 0.00000 -0.00008 -0.00008 2.77282 D69 -1.17170 0.00001 0.00000 0.00009 0.00009 -1.17162 D70 1.02900 0.00001 0.00000 0.00015 0.00015 1.02914 D71 3.02078 0.00001 0.00000 0.00019 0.00019 3.02097 D72 0.58784 0.00000 0.00000 0.00008 0.00008 0.58792 D73 2.78854 0.00000 0.00000 0.00014 0.00014 2.78868 D74 -1.50286 0.00000 0.00000 0.00018 0.00018 -1.50268 D75 -2.98803 0.00000 0.00000 0.00010 0.00010 -2.98793 D76 -0.78733 0.00000 0.00000 0.00016 0.00016 -0.78717 D77 1.20446 0.00000 0.00000 0.00020 0.00020 1.20466 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.19253 0.00000 0.00000 -0.00006 -0.00006 -2.19260 D80 2.06256 0.00000 0.00000 -0.00010 -0.00010 2.06246 D81 2.19254 0.00000 0.00000 0.00006 0.00006 2.19260 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.02809 0.00000 0.00000 -0.00004 -0.00004 -2.02813 D84 -2.06256 0.00000 0.00000 0.00010 0.00010 -2.06246 D85 2.02810 0.00000 0.00000 0.00003 0.00003 2.02813 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000884 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-3.674438D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4002 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4794 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2022 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4002 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4794 -DE/DX = 0.0 ! ! R6 R(3,8) 1.2022 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3979 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0801 -DE/DX = 0.0 ! ! R9 R(4,12) 2.2906 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0801 -DE/DX = 0.0 ! ! R11 R(5,11) 2.2906 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3914 -DE/DX = 0.0 ! ! R13 R(10,13) 1.4034 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0877 -DE/DX = 0.0 ! ! R15 R(11,15) 1.0875 -DE/DX = 0.0 ! ! R16 R(11,18) 1.5145 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3914 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0875 -DE/DX = 0.0 ! ! R19 R(12,21) 1.5145 -DE/DX = 0.0 ! ! R20 R(13,17) 1.0877 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0935 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0979 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5584 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0935 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.0572 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.4896 -DE/DX = 0.0 ! ! A3 A(5,1,9) 130.4418 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.8148 -DE/DX = 0.0 ! ! A5 A(2,3,4) 108.0572 -DE/DX = 0.0 ! ! A6 A(2,3,8) 121.4895 -DE/DX = 0.0 ! ! A7 A(4,3,8) 130.4419 -DE/DX = 0.0 ! ! A8 A(3,4,5) 107.2871 -DE/DX = 0.0 ! ! A9 A(3,4,6) 119.2503 -DE/DX = 0.0 ! ! A10 A(3,4,12) 99.28 -DE/DX = 0.0 ! ! A11 A(5,4,6) 126.3847 -DE/DX = 0.0 ! ! A12 A(5,4,12) 106.9633 -DE/DX = 0.0 ! ! A13 A(6,4,12) 91.0299 -DE/DX = 0.0 ! ! A14 A(1,5,4) 107.287 -DE/DX = 0.0 ! ! A15 A(1,5,7) 119.2502 -DE/DX = 0.0 ! ! A16 A(1,5,11) 99.2798 -DE/DX = 0.0 ! ! A17 A(4,5,7) 126.3847 -DE/DX = 0.0 ! ! A18 A(4,5,11) 106.9634 -DE/DX = 0.0 ! ! A19 A(7,5,11) 91.0303 -DE/DX = 0.0 ! ! A20 A(11,10,13) 118.5762 -DE/DX = 0.0 ! ! A21 A(11,10,14) 120.1769 -DE/DX = 0.0 ! ! A22 A(13,10,14) 119.6479 -DE/DX = 0.0 ! ! A23 A(5,11,10) 94.7935 -DE/DX = 0.0 ! ! A24 A(5,11,15) 98.3645 -DE/DX = 0.0 ! ! A25 A(5,11,18) 99.1539 -DE/DX = 0.0 ! ! A26 A(10,11,15) 119.6423 -DE/DX = 0.0 ! ! A27 A(10,11,18) 119.3312 -DE/DX = 0.0 ! ! A28 A(15,11,18) 116.11 -DE/DX = 0.0 ! ! A29 A(4,12,13) 94.7935 -DE/DX = 0.0 ! ! A30 A(4,12,16) 98.3647 -DE/DX = 0.0 ! ! A31 A(4,12,21) 99.1535 -DE/DX = 0.0 ! ! A32 A(13,12,16) 119.6423 -DE/DX = 0.0 ! ! A33 A(13,12,21) 119.3313 -DE/DX = 0.0 ! ! A34 A(16,12,21) 116.11 -DE/DX = 0.0 ! ! A35 A(10,13,12) 118.5762 -DE/DX = 0.0 ! ! A36 A(10,13,17) 119.6479 -DE/DX = 0.0 ! ! A37 A(12,13,17) 120.1769 -DE/DX = 0.0 ! ! A38 A(11,18,19) 110.8125 -DE/DX = 0.0 ! ! A39 A(11,18,20) 106.4426 -DE/DX = 0.0 ! ! A40 A(11,18,21) 112.8486 -DE/DX = 0.0 ! ! A41 A(19,18,20) 105.4144 -DE/DX = 0.0 ! ! A42 A(19,18,21) 111.6822 -DE/DX = 0.0 ! ! A43 A(20,18,21) 109.2193 -DE/DX = 0.0 ! ! A44 A(12,21,18) 112.8485 -DE/DX = 0.0 ! ! A45 A(12,21,22) 110.8124 -DE/DX = 0.0 ! ! A46 A(12,21,23) 106.4427 -DE/DX = 0.0 ! ! A47 A(18,21,22) 111.6823 -DE/DX = 0.0 ! ! A48 A(18,21,23) 109.2193 -DE/DX = 0.0 ! ! A49 A(22,21,23) 105.4144 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -7.0097 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 174.1006 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 4.2663 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) 156.6845 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) -106.8625 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) -176.9778 -DE/DX = 0.0 ! ! D7 D(9,1,5,7) -24.5596 -DE/DX = 0.0 ! ! D8 D(9,1,5,11) 71.8934 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 7.0095 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -174.1009 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -4.2657 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -156.6842 -DE/DX = 0.0 ! ! D13 D(2,3,4,12) 106.8631 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 176.9784 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) 24.5599 -DE/DX = 0.0 ! ! D16 D(8,3,4,12) -71.8927 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) -0.0004 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -149.881 -DE/DX = 0.0 ! ! D19 D(3,4,5,11) 105.753 -DE/DX = 0.0 ! ! D20 D(6,4,5,1) 149.8807 -DE/DX = 0.0 ! ! D21 D(6,4,5,7) 0.0 -DE/DX = 0.0 ! ! D22 D(6,4,5,11) -104.366 -DE/DX = 0.0 ! ! D23 D(12,4,5,1) -105.754 -DE/DX = 0.0 ! ! D24 D(12,4,5,7) 104.3653 -DE/DX = 0.0 ! ! D25 D(12,4,5,11) -0.0006 -DE/DX = 0.0 ! ! D26 D(3,4,12,13) -169.5534 -DE/DX = 0.0 ! ! D27 D(3,4,12,16) 69.5168 -DE/DX = 0.0 ! ! D28 D(3,4,12,21) -48.7942 -DE/DX = 0.0 ! ! D29 D(5,4,12,13) -58.1682 -DE/DX = 0.0 ! ! D30 D(5,4,12,16) -179.0979 -DE/DX = 0.0 ! ! D31 D(5,4,12,21) 62.5911 -DE/DX = 0.0 ! ! D32 D(6,4,12,13) 70.5706 -DE/DX = 0.0 ! ! D33 D(6,4,12,16) -50.3591 -DE/DX = 0.0 ! ! D34 D(6,4,12,21) -168.6702 -DE/DX = 0.0 ! ! D35 D(1,5,11,10) 169.5545 -DE/DX = 0.0 ! ! D36 D(1,5,11,15) -69.5158 -DE/DX = 0.0 ! ! D37 D(1,5,11,18) 48.7953 -DE/DX = 0.0 ! ! D38 D(4,5,11,10) 58.1693 -DE/DX = 0.0 ! ! D39 D(4,5,11,15) 179.099 -DE/DX = 0.0 ! ! D40 D(4,5,11,18) -62.5899 -DE/DX = 0.0 ! ! D41 D(7,5,11,10) -70.5696 -DE/DX = 0.0 ! ! D42 D(7,5,11,15) 50.3601 -DE/DX = 0.0 ! ! D43 D(7,5,11,18) 168.6712 -DE/DX = 0.0 ! ! D44 D(13,10,11,5) -67.7239 -DE/DX = 0.0 ! ! D45 D(13,10,11,15) -170.1794 -DE/DX = 0.0 ! ! D46 D(13,10,11,18) 35.5873 -DE/DX = 0.0 ! ! D47 D(14,10,11,5) 97.8132 -DE/DX = 0.0 ! ! D48 D(14,10,11,15) -4.6423 -DE/DX = 0.0 ! ! D49 D(14,10,11,18) -158.8756 -DE/DX = 0.0 ! ! D50 D(11,10,13,12) -0.0001 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) 165.6154 -DE/DX = 0.0 ! ! D52 D(14,10,13,12) -165.6155 -DE/DX = 0.0 ! ! D53 D(14,10,13,17) 0.0001 -DE/DX = 0.0 ! ! D54 D(5,11,18,19) -58.9571 -DE/DX = 0.0 ! ! D55 D(5,11,18,20) -173.0777 -DE/DX = 0.0 ! ! D56 D(5,11,18,21) 67.1338 -DE/DX = 0.0 ! ! D57 D(10,11,18,19) -159.7717 -DE/DX = 0.0 ! ! D58 D(10,11,18,20) 86.1077 -DE/DX = 0.0 ! ! D59 D(10,11,18,21) -33.6808 -DE/DX = 0.0 ! ! D60 D(15,11,18,19) 45.1106 -DE/DX = 0.0 ! ! D61 D(15,11,18,20) -69.01 -DE/DX = 0.0 ! ! D62 D(15,11,18,21) 171.2015 -DE/DX = 0.0 ! ! D63 D(4,12,13,10) 67.7235 -DE/DX = 0.0 ! ! D64 D(4,12,13,17) -97.8137 -DE/DX = 0.0 ! ! D65 D(16,12,13,10) 170.1793 -DE/DX = 0.0 ! ! D66 D(16,12,13,17) 4.642 -DE/DX = 0.0 ! ! D67 D(21,12,13,10) -35.5872 -DE/DX = 0.0 ! ! D68 D(21,12,13,17) 158.8756 -DE/DX = 0.0 ! ! D69 D(4,12,21,18) -67.1336 -DE/DX = 0.0 ! ! D70 D(4,12,21,22) 58.9573 -DE/DX = 0.0 ! ! D71 D(4,12,21,23) 173.0779 -DE/DX = 0.0 ! ! D72 D(13,12,21,18) 33.6808 -DE/DX = 0.0 ! ! D73 D(13,12,21,22) 159.7716 -DE/DX = 0.0 ! ! D74 D(13,12,21,23) -86.1077 -DE/DX = 0.0 ! ! D75 D(16,12,21,18) -171.2013 -DE/DX = 0.0 ! ! D76 D(16,12,21,22) -45.1104 -DE/DX = 0.0 ! ! D77 D(16,12,21,23) 69.0102 -DE/DX = 0.0 ! ! D78 D(11,18,21,12) 0.0 -DE/DX = 0.0 ! ! D79 D(11,18,21,22) -125.6229 -DE/DX = 0.0 ! ! D80 D(11,18,21,23) 118.1758 -DE/DX = 0.0 ! ! D81 D(19,18,21,12) 125.623 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) 0.0001 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) -116.2012 -DE/DX = 0.0 ! ! D84 D(20,18,21,12) -118.1758 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 116.2013 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RB3LYP|6-31G(d)|C10H10O3|DL2613|03 -Nov-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d) Freq||exo_opt+freq||0,1|C,-1.498848401,1.1384704844,-0.23521660 78|O,-2.061564119,-0.0002176705,0.3540381412|C,-1.4986592696,-1.138702 5511,-0.2354311082|C,-0.4062119461,-0.6989045459,-1.1308757091|C,-0.40 63241688,0.6990221885,-1.1307401536|H,-0.101060695,-1.3395423698,-1.94 52220868|H,-0.1012756844,1.3398661054,-1.9449629116|O,-1.8950207719,-2 .2428578646,0.0270663957|O,-1.8953949344,2.2425109872,0.0274841623|C,2 .3307447351,0.7019666751,-0.6573568252|C,1.3904045523,1.3673559944,0.1 230646125|C,1.3906468677,-1.3671940375,0.1227861794|C,2.3308678608,-0. 7014793912,-0.6575005447|H,2.8853423814,1.2401500972,-1.4227937771|H,1 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Job cpu time: 0 days 0 hours 11 minutes 0.0 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 03 16:11:50 2015.