Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3484. 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-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\pm6optfreqboth.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.10124 0.77265 0. C -1.11294 2.17393 -0.01371 C -0.04666 2.9585 0.65583 C 1.05896 2.17918 1.30949 C 1.08069 0.84623 1.31447 C 0.00179 0.02713 0.66844 H -1.59477 0.21889 -0.80447 H -1.64239 2.7074 -0.80664 H 1.83807 2.79171 1.77019 H 1.87962 0.26294 1.7793 O -0.03944 4.17306 0.68061 O 0.04942 -1.18586 0.69271 C -2.21294 1.46358 2.32034 H -1.16717 1.48753 2.65613 H -2.82335 1.435 3.24916 C -2.64953 2.61898 1.43666 H -2.42845 3.64794 1.66873 C -3.71258 2.15043 0.63273 H -4.37721 2.769 0.05413 C -2.58902 0.30623 1.40676 H -2.35074 -0.71916 1.64241 C -3.68115 0.74452 0.61864 H -4.3203 0.10802 0.03111 Add virtual bond connecting atoms C16 and C2 Dist= 4.08D+00. Add virtual bond connecting atoms C20 and C1 Dist= 3.97D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4014 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4897 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0942 calculate D2E/DX2 analytically ! ! R4 R(1,20) 2.1 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4835 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0925 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.1593 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5023 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.2148 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3331 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.0929 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5008 calculate D2E/DX2 analytically ! ! R13 R(5,10) 1.093 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.2142 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0986 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.1118 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.5187 calculate D2E/DX2 analytically ! ! R18 R(13,20) 1.5217 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0777 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.4128 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0766 calculate D2E/DX2 analytically ! ! R22 R(18,22) 1.4063 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0788 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.4163 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0765 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7282 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6736 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 102.869 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 114.2407 calculate D2E/DX2 analytically ! ! A5 A(6,1,20) 96.4791 calculate D2E/DX2 analytically ! ! A6 A(7,1,20) 93.4719 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.2252 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 119.9595 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 101.8563 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 114.6854 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 95.7006 calculate D2E/DX2 analytically ! ! A12 A(8,2,16) 92.4068 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 116.8071 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 122.8349 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 120.3561 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 122.1601 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 114.6646 calculate D2E/DX2 analytically ! ! A18 A(5,4,9) 123.1744 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 122.1665 calculate D2E/DX2 analytically ! ! A20 A(4,5,10) 123.1683 calculate D2E/DX2 analytically ! ! A21 A(6,5,10) 114.6644 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.8922 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 122.5455 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.5604 calculate D2E/DX2 analytically ! ! A25 A(14,13,15) 105.5352 calculate D2E/DX2 analytically ! ! A26 A(14,13,16) 115.7799 calculate D2E/DX2 analytically ! ! A27 A(14,13,20) 115.8069 calculate D2E/DX2 analytically ! ! A28 A(15,13,16) 110.3541 calculate D2E/DX2 analytically ! ! A29 A(15,13,20) 110.262 calculate D2E/DX2 analytically ! ! A30 A(16,13,20) 99.105 calculate D2E/DX2 analytically ! ! A31 A(2,16,13) 91.6877 calculate D2E/DX2 analytically ! ! A32 A(2,16,17) 101.2701 calculate D2E/DX2 analytically ! ! A33 A(2,16,18) 94.8694 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 122.8259 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 107.1641 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 126.4086 calculate D2E/DX2 analytically ! ! A37 A(16,18,19) 125.4352 calculate D2E/DX2 analytically ! ! A38 A(16,18,22) 108.6896 calculate D2E/DX2 analytically ! ! A39 A(19,18,22) 125.6458 calculate D2E/DX2 analytically ! ! A40 A(1,20,13) 93.3342 calculate D2E/DX2 analytically ! ! A41 A(1,20,21) 101.5931 calculate D2E/DX2 analytically ! ! A42 A(1,20,22) 96.0157 calculate D2E/DX2 analytically ! ! A43 A(13,20,21) 122.4937 calculate D2E/DX2 analytically ! ! A44 A(13,20,22) 106.8158 calculate D2E/DX2 analytically ! ! A45 A(21,20,22) 125.8748 calculate D2E/DX2 analytically ! ! A46 A(18,22,20) 108.7244 calculate D2E/DX2 analytically ! ! A47 A(18,22,23) 125.6826 calculate D2E/DX2 analytically ! ! A48 A(20,22,23) 125.3495 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1807 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 154.762 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -105.4191 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -153.8548 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 2.0879 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 101.9068 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) 104.5106 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,8) -99.5467 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,16) 0.2722 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -0.0155 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -179.5106 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) 154.0452 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) -25.4499 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,5) -109.1794 calculate D2E/DX2 analytically ! ! D15 D(20,1,6,12) 71.3255 calculate D2E/DX2 analytically ! ! D16 D(2,1,20,13) -38.1326 calculate D2E/DX2 analytically ! ! D17 D(2,1,20,21) -162.2767 calculate D2E/DX2 analytically ! ! D18 D(2,1,20,22) 69.1767 calculate D2E/DX2 analytically ! ! D19 D(6,1,20,13) 85.4711 calculate D2E/DX2 analytically ! ! D20 D(6,1,20,21) -38.673 calculate D2E/DX2 analytically ! ! D21 D(6,1,20,22) -167.2196 calculate D2E/DX2 analytically ! ! D22 D(7,1,20,13) -159.64 calculate D2E/DX2 analytically ! ! D23 D(7,1,20,21) 76.2159 calculate D2E/DX2 analytically ! ! D24 D(7,1,20,22) -52.3307 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 1.7264 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,11) -178.7797 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) -155.3999 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,11) 24.094 calculate D2E/DX2 analytically ! ! D29 D(16,2,3,4) 109.3024 calculate D2E/DX2 analytically ! ! D30 D(16,2,3,11) -71.2036 calculate D2E/DX2 analytically ! ! D31 D(1,2,16,13) 37.6182 calculate D2E/DX2 analytically ! ! D32 D(1,2,16,17) 161.5951 calculate D2E/DX2 analytically ! ! D33 D(1,2,16,18) -69.7683 calculate D2E/DX2 analytically ! ! D34 D(3,2,16,13) -85.975 calculate D2E/DX2 analytically ! ! D35 D(3,2,16,17) 38.0019 calculate D2E/DX2 analytically ! ! D36 D(3,2,16,18) 166.6385 calculate D2E/DX2 analytically ! ! D37 D(8,2,16,13) 158.9201 calculate D2E/DX2 analytically ! ! D38 D(8,2,16,17) -77.103 calculate D2E/DX2 analytically ! ! D39 D(8,2,16,18) 51.5336 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,5) -1.1145 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,9) 178.5463 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,5) 179.3783 calculate D2E/DX2 analytically ! ! D43 D(11,3,4,9) -0.9609 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,6) -0.0484 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,10) 179.6019 calculate D2E/DX2 analytically ! ! D46 D(9,4,5,6) -179.6801 calculate D2E/DX2 analytically ! ! D47 D(9,4,5,10) -0.0298 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,1) 0.6438 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,12) -179.8504 calculate D2E/DX2 analytically ! ! D50 D(10,5,6,1) -179.0341 calculate D2E/DX2 analytically ! ! D51 D(10,5,6,12) 0.4717 calculate D2E/DX2 analytically ! ! D52 D(14,13,16,2) 57.7428 calculate D2E/DX2 analytically ! ! D53 D(14,13,16,17) -46.8341 calculate D2E/DX2 analytically ! ! D54 D(14,13,16,18) 153.3656 calculate D2E/DX2 analytically ! ! D55 D(15,13,16,2) 177.5064 calculate D2E/DX2 analytically ! ! D56 D(15,13,16,17) 72.9295 calculate D2E/DX2 analytically ! ! D57 D(15,13,16,18) -86.8708 calculate D2E/DX2 analytically ! ! D58 D(20,13,16,2) -66.8007 calculate D2E/DX2 analytically ! ! D59 D(20,13,16,17) -171.3777 calculate D2E/DX2 analytically ! ! D60 D(20,13,16,18) 28.8221 calculate D2E/DX2 analytically ! ! D61 D(14,13,20,1) -56.2133 calculate D2E/DX2 analytically ! ! D62 D(14,13,20,21) 49.7945 calculate D2E/DX2 analytically ! ! D63 D(14,13,20,22) -153.5255 calculate D2E/DX2 analytically ! ! D64 D(15,13,20,1) -175.9252 calculate D2E/DX2 analytically ! ! D65 D(15,13,20,21) -69.9173 calculate D2E/DX2 analytically ! ! D66 D(15,13,20,22) 86.7627 calculate D2E/DX2 analytically ! ! D67 D(16,13,20,1) 68.3112 calculate D2E/DX2 analytically ! ! D68 D(16,13,20,21) 174.3191 calculate D2E/DX2 analytically ! ! D69 D(16,13,20,22) -29.0009 calculate D2E/DX2 analytically ! ! D70 D(2,16,18,19) -100.4699 calculate D2E/DX2 analytically ! ! D71 D(2,16,18,22) 74.2703 calculate D2E/DX2 analytically ! ! D72 D(13,16,18,19) 166.2483 calculate D2E/DX2 analytically ! ! D73 D(13,16,18,22) -19.0115 calculate D2E/DX2 analytically ! ! D74 D(17,16,18,19) 7.3812 calculate D2E/DX2 analytically ! ! D75 D(17,16,18,22) -177.8786 calculate D2E/DX2 analytically ! ! D76 D(16,18,22,20) -0.4545 calculate D2E/DX2 analytically ! ! D77 D(16,18,22,23) -175.0171 calculate D2E/DX2 analytically ! ! D78 D(19,18,22,20) 174.2718 calculate D2E/DX2 analytically ! ! D79 D(19,18,22,23) -0.2907 calculate D2E/DX2 analytically ! ! D80 D(1,20,22,18) -75.669 calculate D2E/DX2 analytically ! ! D81 D(1,20,22,23) 98.9161 calculate D2E/DX2 analytically ! ! D82 D(13,20,22,18) 19.6639 calculate D2E/DX2 analytically ! ! D83 D(13,20,22,23) -165.7509 calculate D2E/DX2 analytically ! ! D84 D(21,20,22,18) 175.3296 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,23) -10.0853 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101243 0.772647 0.000000 2 6 0 -1.112941 2.173932 -0.013709 3 6 0 -0.046662 2.958498 0.655827 4 6 0 1.058962 2.179178 1.309487 5 6 0 1.080688 0.846227 1.314471 6 6 0 0.001789 0.027134 0.668437 7 1 0 -1.594770 0.218895 -0.804467 8 1 0 -1.642389 2.707398 -0.806635 9 1 0 1.838071 2.791714 1.770193 10 1 0 1.879625 0.262939 1.779295 11 8 0 -0.039443 4.173061 0.680609 12 8 0 0.049423 -1.185859 0.692706 13 6 0 -2.212935 1.463582 2.320335 14 1 0 -1.167172 1.487526 2.656125 15 1 0 -2.823350 1.435001 3.249162 16 6 0 -2.649530 2.618981 1.436655 17 1 0 -2.428447 3.647939 1.668726 18 6 0 -3.712575 2.150434 0.632728 19 1 0 -4.377211 2.768997 0.054127 20 6 0 -2.589017 0.306234 1.406764 21 1 0 -2.350741 -0.719155 1.642411 22 6 0 -3.681147 0.744522 0.618635 23 1 0 -4.320302 0.108022 0.031106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401401 0.000000 3 C 2.514000 1.483500 0.000000 4 C 2.891292 2.543234 1.502337 0.000000 5 C 2.548347 2.887710 2.483227 1.333137 0.000000 6 C 1.489724 2.513302 2.931792 2.481905 1.500765 7 H 1.094247 2.163245 3.469081 3.918393 3.470089 8 H 2.164893 1.092535 2.179034 3.471928 3.921504 9 H 3.981178 3.503203 2.195870 1.092914 2.136874 10 H 3.508742 3.977714 3.498400 2.136862 1.092971 11 O 3.626770 2.372971 1.214837 2.361684 3.567114 12 O 2.374788 3.624680 4.145635 3.566940 2.362091 13 C 2.664058 2.676256 3.114177 3.498457 3.498691 14 H 2.751436 2.757192 2.724058 2.692116 2.695213 15 H 3.736498 3.757372 4.093461 4.403236 4.396726 16 C 2.805373 2.159336 2.738592 3.736644 4.131841 17 H 3.579584 2.594964 2.678468 3.801096 4.504344 18 C 3.019552 2.678905 3.753987 4.819377 5.014090 19 H 3.836706 3.318759 4.376255 5.610329 5.922345 20 C 2.099999 2.772154 3.749931 4.101845 3.710370 21 H 2.546416 3.555958 4.450535 4.487454 3.785851 22 C 2.653188 3.006452 4.255885 5.000415 4.813482 23 H 3.287101 3.815384 5.174890 5.904272 5.600238 6 7 8 9 10 6 C 0.000000 7 H 2.180646 0.000000 8 H 3.473179 2.488960 0.000000 9 H 3.496956 5.003266 4.331369 0.000000 10 H 2.194511 4.330033 5.006695 2.529133 0.000000 11 O 4.146150 4.501102 2.632394 2.573008 4.492103 12 O 1.214170 2.630253 4.501966 4.492363 2.574749 13 C 3.114025 3.419907 3.413289 4.298516 4.299223 14 H 2.729490 3.710520 3.701976 3.393710 3.398737 15 H 4.077210 4.406839 4.411706 5.075122 5.064801 16 C 3.786466 3.448994 2.460589 4.503293 5.116794 17 H 4.474020 4.309297 2.762230 4.352768 5.479958 18 C 4.278572 3.206473 2.582178 5.702170 6.012483 19 H 5.202964 3.870682 2.867744 6.447878 6.957336 20 C 2.708376 2.426046 3.400122 5.090069 4.484352 21 H 2.653294 2.727387 4.270931 5.467054 4.345025 22 C 3.752485 2.579626 3.168724 5.998237 5.700986 23 H 4.369577 2.852893 3.824890 6.939177 6.443544 11 12 13 14 15 11 O 0.000000 12 O 5.359670 0.000000 13 C 3.841099 3.845384 0.000000 14 H 3.519451 3.533002 1.098612 0.000000 15 H 4.673818 4.653730 1.111820 1.759937 0.000000 16 C 3.130387 4.723835 1.518701 2.228157 2.171912 17 H 2.638080 5.518882 2.289641 2.689453 2.747876 18 C 4.193472 5.028626 2.359810 3.318533 2.854521 19 H 4.602185 5.970239 3.394687 4.326305 3.795033 20 C 4.688281 3.114095 1.521678 2.231143 2.173352 21 H 5.495538 2.623078 2.289741 2.701461 2.728625 22 C 5.002072 4.201072 2.359762 3.320164 2.851710 23 H 5.939036 4.605034 3.393981 4.328508 3.789145 16 17 18 19 20 16 C 0.000000 17 H 1.077724 0.000000 18 C 1.412763 2.228183 0.000000 19 H 2.217830 2.679020 1.076634 0.000000 20 C 2.313732 3.355801 2.294033 3.330535 0.000000 21 H 3.357791 4.367865 3.332956 4.335485 1.078762 22 C 2.290630 3.331933 1.406334 2.213972 1.416330 23 H 3.327456 4.334966 2.214210 2.661683 2.220151 21 22 23 21 H 0.000000 22 C 2.227206 0.000000 23 H 2.675761 1.076495 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 0.058480 -0.706213 -0.916569 2 6 0 0.046782 0.695072 -0.930278 3 6 0 1.113060 1.479639 -0.260742 4 6 0 2.218685 0.700319 0.392918 5 6 0 2.240411 -0.632632 0.397902 6 6 0 1.161513 -1.451725 -0.248132 7 1 0 -0.435046 -1.259965 -1.721036 8 1 0 -0.482667 1.228538 -1.723204 9 1 0 2.997793 1.312856 0.853624 10 1 0 3.039349 -1.215919 0.862726 11 8 0 1.120279 2.694202 -0.235960 12 8 0 1.209147 -2.664718 -0.223863 13 6 0 -1.053212 -0.015278 1.403766 14 1 0 -0.007449 0.008666 1.739556 15 1 0 -1.663627 -0.043860 2.332593 16 6 0 -1.489808 1.140120 0.520086 17 1 0 -1.268725 2.169079 0.752157 18 6 0 -2.552852 0.671573 -0.283841 19 1 0 -3.217489 1.290136 -0.862442 20 6 0 -1.429293 -1.172627 0.490195 21 1 0 -1.191017 -2.198015 0.725842 22 6 0 -2.521424 -0.734339 -0.297934 23 1 0 -3.160578 -1.370839 -0.885463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1356797 0.9433994 0.6124674 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.5869715610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.484659462696E-01 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.36D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.25D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.38D-04 Max=6.21D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.41D-04 Max=1.85D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.14D-05 Max=3.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.39D-06 Max=3.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.14D-06 Max=1.28D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=2.18D-07 Max=2.48D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 35 RMS=5.37D-08 Max=6.26D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=1.48D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.11D-09 Max=3.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17862 -1.17613 -1.14765 -1.07528 -0.97591 Alpha occ. eigenvalues -- -0.92853 -0.92784 -0.88813 -0.80534 -0.78120 Alpha occ. eigenvalues -- -0.73831 -0.70146 -0.66061 -0.63122 -0.62350 Alpha occ. eigenvalues -- -0.61682 -0.60474 -0.55784 -0.54710 -0.54275 Alpha occ. eigenvalues -- -0.52746 -0.50936 -0.50737 -0.50299 -0.49959 Alpha occ. eigenvalues -- -0.49451 -0.48046 -0.44522 -0.41985 -0.39451 Alpha occ. eigenvalues -- -0.37768 -0.36256 -0.34925 Alpha virt. eigenvalues -- -0.05987 -0.01352 -0.00507 0.02474 0.04620 Alpha virt. eigenvalues -- 0.07042 0.09139 0.10883 0.11340 0.11933 Alpha virt. eigenvalues -- 0.12861 0.13661 0.14110 0.15109 0.16103 Alpha virt. eigenvalues -- 0.16504 0.17056 0.18077 0.18194 0.19262 Alpha virt. eigenvalues -- 0.19304 0.20024 0.20059 0.20143 0.20591 Alpha virt. eigenvalues -- 0.20952 0.21047 0.21201 0.21246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.259064 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.290424 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.477493 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.238033 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243913 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.480460 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.822287 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.819740 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.817625 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.817092 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.475335 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.471053 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.325211 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.835079 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821939 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.036174 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.845272 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.178487 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.840779 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.051283 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.845291 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.165731 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.842235 Mulliken charges: 1 1 C -0.259064 2 C -0.290424 3 C 0.522507 4 C -0.238033 5 C -0.243913 6 C 0.519540 7 H 0.177713 8 H 0.180260 9 H 0.182375 10 H 0.182908 11 O -0.475335 12 O -0.471053 13 C -0.325211 14 H 0.164921 15 H 0.178061 16 C -0.036174 17 H 0.154728 18 C -0.178487 19 H 0.159221 20 C -0.051283 21 H 0.154709 22 C -0.165731 23 H 0.157765 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081350 2 C -0.110164 3 C 0.522507 4 C -0.055658 5 C -0.061004 6 C 0.519540 11 O -0.475335 12 O -0.471053 13 C 0.017771 16 C 0.118554 18 C -0.019266 20 C 0.103426 22 C -0.007967 APT charges: 1 1 C -0.259064 2 C -0.290424 3 C 0.522507 4 C -0.238033 5 C -0.243913 6 C 0.519540 7 H 0.177713 8 H 0.180260 9 H 0.182375 10 H 0.182908 11 O -0.475335 12 O -0.471053 13 C -0.325211 14 H 0.164921 15 H 0.178061 16 C -0.036174 17 H 0.154728 18 C -0.178487 19 H 0.159221 20 C -0.051283 21 H 0.154709 22 C -0.165731 23 H 0.157765 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081350 2 C -0.110164 3 C 0.522507 4 C -0.055658 5 C -0.061004 6 C 0.519540 11 O -0.475335 12 O -0.471053 13 C 0.017771 16 C 0.118554 18 C -0.019266 20 C 0.103426 22 C -0.007967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9061 Y= -0.1017 Z= 1.1364 Tot= 2.2215 N-N= 4.345869715610D+02 E-N=-7.837161381868D+02 KE=-4.140131365226D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 85.320 0.237 130.259 4.489 0.224 44.664 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 -0.002672563 -0.000806122 0.002524075 2 6 -0.002899040 0.000829455 0.002733944 3 6 -0.000003016 -0.000000850 0.000003130 4 6 -0.000005189 0.000032532 -0.000002287 5 6 -0.000006410 -0.000013464 0.000011423 6 6 0.000005201 -0.000030683 -0.000014623 7 1 -0.000016259 -0.000006046 0.000021928 8 1 0.000028506 -0.000005831 -0.000008599 9 1 0.000010703 -0.000002535 -0.000009926 10 1 -0.000004532 0.000003709 0.000001941 11 8 -0.000000917 -0.000017050 0.000002805 12 8 -0.000001447 0.000024075 -0.000000142 13 6 -0.000006638 0.000020067 -0.000049675 14 1 -0.000013427 -0.000002151 0.000013138 15 1 0.000007184 -0.000005984 0.000009987 16 6 0.002880381 -0.000868315 -0.002666975 17 1 0.000005368 0.000003564 -0.000026920 18 6 0.000005604 0.000005216 -0.000024690 19 1 -0.000003569 -0.000005639 0.000017156 20 6 0.002684184 0.000849574 -0.002543428 21 1 -0.000002742 -0.000004319 -0.000000764 22 6 0.000007558 -0.000006511 0.000012216 23 1 0.000001061 0.000007307 -0.000003714 ------------------------------------------------------------------- Cartesian Forces: Max 0.002899040 RMS 0.000942555 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003958575 RMS 0.000438744 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 --- -0.08731 0.00068 0.00185 0.00359 0.00670 Eigenvalues --- 0.01041 0.01090 0.01478 0.01539 0.01629 Eigenvalues --- 0.02041 0.02151 0.02465 0.02724 0.02905 Eigenvalues --- 0.03014 0.03069 0.03218 0.03336 0.03686 Eigenvalues --- 0.03872 0.04281 0.04697 0.04750 0.04963 Eigenvalues --- 0.05491 0.06573 0.06805 0.07298 0.07650 Eigenvalues --- 0.09198 0.09440 0.10183 0.10325 0.11861 Eigenvalues --- 0.13107 0.13277 0.13727 0.14621 0.16802 Eigenvalues --- 0.22652 0.24780 0.25323 0.25346 0.25926 Eigenvalues --- 0.26269 0.26739 0.26975 0.27061 0.27591 Eigenvalues --- 0.29111 0.30602 0.31853 0.33542 0.35043 Eigenvalues --- 0.36585 0.39162 0.39603 0.45737 0.57299 Eigenvalues --- 0.71419 0.87265 0.87594 Eigenvectors required to have negative eigenvalues: R4 R7 R1 R24 R20 1 0.60425 0.58739 -0.16912 -0.16330 -0.15787 R22 D4 D2 D60 D69 1 0.15243 -0.11037 0.10868 -0.10505 0.10424 RFO step: Lambda0=2.485367880D-04 Lambda=-1.51410693D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01472603 RMS(Int)= 0.00024655 Iteration 2 RMS(Cart)= 0.00022552 RMS(Int)= 0.00016076 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00016076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64826 0.00018 0.00000 -0.00931 -0.00941 2.63886 R2 2.81517 -0.00001 0.00000 -0.00902 -0.00897 2.80620 R3 2.06783 -0.00001 0.00000 -0.00298 -0.00298 2.06485 R4 3.96842 -0.00379 0.00000 0.11150 0.11139 4.07982 R5 2.80341 -0.00001 0.00000 0.01132 0.01134 2.81475 R6 2.06459 -0.00001 0.00000 0.00268 0.00268 2.06727 R7 4.08055 -0.00396 0.00000 -0.08019 -0.08016 4.00039 R8 2.83900 -0.00001 0.00000 -0.00238 -0.00243 2.83658 R9 2.29571 -0.00002 0.00000 -0.00157 -0.00157 2.29414 R10 2.51926 0.00002 0.00000 0.00002 -0.00005 2.51921 R11 2.06531 0.00000 0.00000 0.00007 0.00007 2.06538 R12 2.83604 0.00001 0.00000 0.00269 0.00266 2.83870 R13 2.06542 0.00000 0.00000 -0.00010 -0.00010 2.06532 R14 2.29445 -0.00002 0.00000 0.00065 0.00065 2.29510 R15 2.07608 -0.00001 0.00000 -0.00051 -0.00051 2.07556 R16 2.10103 0.00000 0.00000 0.00056 0.00056 2.10159 R17 2.86993 -0.00013 0.00000 0.00440 0.00440 2.87433 R18 2.87555 -0.00012 0.00000 -0.00550 -0.00527 2.87029 R19 2.03660 0.00000 0.00000 0.00147 0.00147 2.03807 R20 2.66974 -0.00002 0.00000 -0.00346 -0.00353 2.66620 R21 2.03454 -0.00001 0.00000 -0.00040 -0.00040 2.03415 R22 2.65759 -0.00008 0.00000 0.00859 0.00861 2.66620 R23 2.03856 0.00000 0.00000 -0.00196 -0.00196 2.03661 R24 2.67648 -0.00004 0.00000 -0.01521 -0.01512 2.66136 R25 2.03428 0.00000 0.00000 0.00005 0.00005 2.03433 A1 2.10710 -0.00002 0.00000 0.00893 0.00858 2.11568 A2 2.08870 -0.00001 0.00000 0.00947 0.00873 2.09743 A3 1.79540 0.00013 0.00000 -0.01433 -0.01447 1.78093 A4 1.99388 0.00002 0.00000 0.00753 0.00678 2.00066 A5 1.68388 -0.00007 0.00000 -0.01637 -0.01618 1.66770 A6 1.63139 -0.00005 0.00000 -0.02664 -0.02642 1.60497 A7 2.11578 -0.00002 0.00000 -0.00604 -0.00611 2.10967 A8 2.09369 -0.00001 0.00000 0.00070 0.00048 2.09417 A9 1.77773 0.00016 0.00000 0.01607 0.01590 1.79362 A10 2.00164 0.00002 0.00000 -0.00587 -0.00602 1.99562 A11 1.67029 -0.00010 0.00000 0.00673 0.00687 1.67716 A12 1.61280 -0.00004 0.00000 0.00447 0.00450 1.61730 A13 2.03867 0.00001 0.00000 0.00039 0.00041 2.03908 A14 2.14387 0.00000 0.00000 -0.00413 -0.00414 2.13973 A15 2.10061 -0.00001 0.00000 0.00372 0.00371 2.10432 A16 2.13210 0.00001 0.00000 -0.00031 -0.00040 2.13170 A17 2.00128 0.00000 0.00000 0.00020 0.00024 2.00152 A18 2.14980 -0.00001 0.00000 0.00012 0.00016 2.14996 A19 2.13221 0.00002 0.00000 -0.00054 -0.00060 2.13160 A20 2.14969 -0.00001 0.00000 0.00030 0.00033 2.15002 A21 2.00127 -0.00001 0.00000 0.00024 0.00028 2.00155 A22 2.04015 0.00000 0.00000 -0.00208 -0.00203 2.03813 A23 2.13882 0.00000 0.00000 0.00453 0.00450 2.14332 A24 2.10418 0.00000 0.00000 -0.00246 -0.00249 2.10168 A25 1.84194 -0.00002 0.00000 -0.00105 -0.00097 1.84097 A26 2.02074 0.00000 0.00000 0.00192 0.00180 2.02254 A27 2.02121 0.00001 0.00000 0.00141 0.00123 2.02244 A28 1.92604 0.00006 0.00000 -0.00324 -0.00338 1.92267 A29 1.92444 0.00004 0.00000 -0.00054 -0.00061 1.92382 A30 1.72971 -0.00007 0.00000 0.00129 0.00171 1.73141 A31 1.60025 -0.00009 0.00000 0.01948 0.01957 1.61982 A32 1.76750 0.00007 0.00000 -0.00071 -0.00075 1.76675 A33 1.65578 -0.00001 0.00000 0.01380 0.01390 1.66968 A34 2.14372 -0.00002 0.00000 -0.00495 -0.00507 2.13864 A35 1.87037 0.00007 0.00000 -0.00248 -0.00280 1.86757 A36 2.20625 -0.00004 0.00000 -0.00410 -0.00422 2.20202 A37 2.18926 0.00002 0.00000 0.00239 0.00235 2.19160 A38 1.89699 -0.00004 0.00000 0.00034 0.00042 1.89741 A39 2.19293 0.00001 0.00000 -0.00311 -0.00314 2.18979 A40 1.62899 -0.00013 0.00000 -0.02961 -0.02951 1.59948 A41 1.77313 0.00011 0.00000 -0.01110 -0.01099 1.76214 A42 1.67579 -0.00003 0.00000 -0.02017 -0.02007 1.65572 A43 2.13792 -0.00003 0.00000 0.00563 0.00476 2.14268 A44 1.86429 0.00008 0.00000 0.00806 0.00751 1.87180 A45 2.19693 -0.00004 0.00000 0.01206 0.01145 2.20838 A46 1.89760 -0.00005 0.00000 -0.00069 -0.00046 1.89714 A47 2.19357 0.00001 0.00000 -0.00420 -0.00432 2.18925 A48 2.18776 0.00003 0.00000 0.00494 0.00483 2.19259 D1 -0.02061 0.00001 0.00000 0.03533 0.03539 0.01478 D2 2.70111 -0.00003 0.00000 0.00287 0.00298 2.70409 D3 -1.83991 0.00002 0.00000 0.01842 0.01848 -1.82143 D4 -2.68527 0.00002 0.00000 -0.02873 -0.02891 -2.71418 D5 0.03644 -0.00002 0.00000 -0.06119 -0.06131 -0.02487 D6 1.77861 0.00003 0.00000 -0.04565 -0.04581 1.73280 D7 1.82405 0.00000 0.00000 0.00901 0.00899 1.83304 D8 -1.73742 -0.00004 0.00000 -0.02345 -0.02342 -1.76084 D9 0.00475 0.00001 0.00000 -0.00790 -0.00792 -0.00317 D10 -0.00027 0.00003 0.00000 -0.03226 -0.03242 -0.03269 D11 -3.13305 0.00002 0.00000 -0.02982 -0.02997 3.12016 D12 2.68860 0.00001 0.00000 0.02903 0.02902 2.71762 D13 -0.44419 0.00001 0.00000 0.03147 0.03146 -0.41272 D14 -1.90554 -0.00007 0.00000 -0.00691 -0.00681 -1.91235 D15 1.24486 -0.00008 0.00000 -0.00447 -0.00437 1.24050 D16 -0.66554 -0.00004 0.00000 0.00681 0.00662 -0.65892 D17 -2.83226 0.00001 0.00000 0.01178 0.01170 -2.82056 D18 1.20736 0.00002 0.00000 0.00925 0.00933 1.21669 D19 1.49175 -0.00004 0.00000 0.00647 0.00633 1.49809 D20 -0.67497 0.00000 0.00000 0.01143 0.01141 -0.66356 D21 -2.91853 0.00001 0.00000 0.00891 0.00904 -2.90949 D22 -2.78624 -0.00004 0.00000 0.00806 0.00789 -2.77835 D23 1.33022 0.00000 0.00000 0.01302 0.01297 1.34319 D24 -0.91334 0.00002 0.00000 0.01049 0.01060 -0.90274 D25 0.03013 -0.00004 0.00000 -0.01908 -0.01897 0.01116 D26 -3.12029 -0.00004 0.00000 -0.02143 -0.02132 3.14157 D27 -2.71224 0.00000 0.00000 0.01029 0.01024 -2.70200 D28 0.42052 0.00000 0.00000 0.00794 0.00790 0.42842 D29 1.90769 0.00009 0.00000 0.00300 0.00293 1.91061 D30 -1.24274 0.00009 0.00000 0.00065 0.00058 -1.24215 D31 0.65656 0.00003 0.00000 0.00812 0.00823 0.66479 D32 2.82037 0.00000 0.00000 0.00796 0.00805 2.82842 D33 -1.21769 -0.00003 0.00000 0.00790 0.00794 -1.20975 D34 -1.50055 0.00004 0.00000 0.00818 0.00814 -1.49240 D35 0.66326 0.00001 0.00000 0.00802 0.00796 0.67122 D36 2.90839 -0.00002 0.00000 0.00796 0.00786 2.91625 D37 2.77368 0.00004 0.00000 0.01291 0.01295 2.78663 D38 -1.34570 0.00000 0.00000 0.01274 0.01277 -1.33293 D39 0.89943 -0.00002 0.00000 0.01268 0.01267 0.91210 D40 -0.01945 0.00003 0.00000 0.00043 0.00043 -0.01902 D41 3.11622 0.00001 0.00000 0.00130 0.00129 3.11751 D42 3.13074 0.00003 0.00000 0.00275 0.00277 3.13351 D43 -0.01677 0.00001 0.00000 0.00362 0.00362 -0.01315 D44 -0.00084 0.00001 0.00000 0.00119 0.00117 0.00033 D45 3.13464 -0.00002 0.00000 0.00161 0.00158 3.13622 D46 -3.13601 0.00003 0.00000 0.00025 0.00025 -3.13576 D47 -0.00052 0.00001 0.00000 0.00066 0.00065 0.00013 D48 0.01124 -0.00004 0.00000 0.01409 0.01405 0.02529 D49 -3.13898 -0.00003 0.00000 0.01174 0.01171 -3.12727 D50 -3.12473 -0.00001 0.00000 0.01370 0.01368 -3.11106 D51 0.00823 -0.00001 0.00000 0.01135 0.01133 0.01957 D52 1.00780 0.00002 0.00000 -0.02358 -0.02357 0.98423 D53 -0.81741 0.00000 0.00000 -0.03487 -0.03479 -0.85220 D54 2.67674 -0.00002 0.00000 -0.00315 -0.00307 2.67367 D55 3.09807 0.00003 0.00000 -0.02609 -0.02617 3.07190 D56 1.27286 0.00001 0.00000 -0.03739 -0.03740 1.23546 D57 -1.51618 -0.00001 0.00000 -0.00567 -0.00567 -1.52185 D58 -1.16589 0.00006 0.00000 -0.02722 -0.02723 -1.19312 D59 -2.99110 0.00004 0.00000 -0.03852 -0.03845 -3.02956 D60 0.50304 0.00003 0.00000 -0.00680 -0.00673 0.49631 D61 -0.98111 -0.00004 0.00000 -0.02166 -0.02173 -1.00284 D62 0.86908 0.00000 0.00000 -0.05384 -0.05388 0.81520 D63 -2.67953 0.00002 0.00000 0.00796 0.00798 -2.67154 D64 -3.07047 -0.00005 0.00000 -0.02086 -0.02085 -3.09132 D65 -1.22029 -0.00001 0.00000 -0.05304 -0.05299 -1.27328 D66 1.51429 0.00002 0.00000 0.00876 0.00886 1.52316 D67 1.19226 -0.00009 0.00000 -0.01765 -0.01767 1.17459 D68 3.04244 -0.00005 0.00000 -0.04983 -0.04981 2.99263 D69 -0.50616 -0.00003 0.00000 0.01197 0.01204 -0.49412 D70 -1.75353 -0.00007 0.00000 0.02561 0.02568 -1.72785 D71 1.29626 -0.00012 0.00000 0.02121 0.02133 1.31759 D72 2.90158 0.00002 0.00000 0.00103 0.00103 2.90261 D73 -0.33181 -0.00003 0.00000 -0.00337 -0.00332 -0.33513 D74 0.12883 0.00000 0.00000 0.03442 0.03445 0.16328 D75 -3.10457 -0.00005 0.00000 0.03002 0.03010 -3.07446 D76 -0.00793 0.00001 0.00000 0.01344 0.01344 0.00550 D77 -3.05462 0.00006 0.00000 0.01254 0.01253 -3.04209 D78 3.04162 -0.00004 0.00000 0.00939 0.00945 3.05107 D79 -0.00507 0.00001 0.00000 0.00849 0.00855 0.00347 D80 -1.32067 0.00016 0.00000 0.02058 0.02053 -1.30015 D81 1.72641 0.00011 0.00000 0.02086 0.02081 1.74723 D82 0.34320 0.00002 0.00000 -0.01585 -0.01595 0.32725 D83 -2.89290 -0.00003 0.00000 -0.01557 -0.01567 -2.90857 D84 3.06008 0.00005 0.00000 0.04667 0.04685 3.10692 D85 -0.17602 0.00000 0.00000 0.04694 0.04713 -0.12889 Item Value Threshold Converged? Maximum Force 0.003959 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.054120 0.001800 NO RMS Displacement 0.014781 0.001200 NO Predicted change in Energy= 4.418918D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.090665 0.787582 -0.015738 2 6 0 -1.119646 2.183659 -0.004662 3 6 0 -0.045963 2.965155 0.669941 4 6 0 1.059857 2.180911 1.314364 5 6 0 1.080020 0.847963 1.309419 6 6 0 -0.002308 0.034948 0.658189 7 1 0 -1.607232 0.233767 -0.803378 8 1 0 -1.640876 2.726040 -0.798936 9 1 0 1.840472 2.789267 1.778135 10 1 0 1.878614 0.260029 1.768822 11 8 0 -0.040041 4.178806 0.698630 12 8 0 0.039622 -1.178544 0.685075 13 6 0 -2.211432 1.460562 2.318179 14 1 0 -1.164762 1.471096 2.650928 15 1 0 -2.819053 1.463639 3.249621 16 6 0 -2.632282 2.608932 1.413933 17 1 0 -2.417451 3.639724 1.647348 18 6 0 -3.701695 2.139970 0.622064 19 1 0 -4.359915 2.753946 0.031753 20 6 0 -2.613779 0.294019 1.432560 21 1 0 -2.356433 -0.727372 1.660659 22 6 0 -3.686617 0.729185 0.630662 23 1 0 -4.329760 0.094552 0.045421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396422 0.000000 3 C 2.510654 1.489503 0.000000 4 C 2.887088 2.547561 1.501052 0.000000 5 C 2.543925 2.889536 2.481788 1.333110 0.000000 6 C 1.484976 2.510931 2.930555 2.482723 1.502174 7 H 1.092671 2.162815 3.474005 3.922953 3.473106 8 H 2.161886 1.093951 2.181404 3.472342 3.921174 9 H 3.976970 3.508194 2.194918 1.092951 2.136971 10 H 3.504223 3.979342 3.497033 2.136980 1.092919 11 O 3.621399 2.375032 1.214005 2.362306 3.566807 12 O 2.373676 3.622713 4.144611 3.566907 2.361983 13 C 2.675105 2.666544 3.109621 3.496838 3.496645 14 H 2.753868 2.749898 2.721807 2.690571 2.688306 15 H 3.755922 3.741226 4.074227 4.393818 4.398433 16 C 2.781701 2.116917 2.714676 3.718199 4.110124 17 H 3.558220 2.556083 2.652230 3.785589 4.487809 18 C 3.008858 2.657381 3.748013 4.811791 5.000653 19 H 3.815343 3.290273 4.366014 5.598874 5.904074 20 C 2.158946 2.805135 3.782887 4.131578 3.737134 21 H 2.589896 3.574499 4.467052 4.499896 3.796611 22 C 2.675858 3.018025 4.272642 5.010387 4.816186 23 H 3.312970 3.830366 5.194353 5.917016 5.606338 6 7 8 9 10 6 C 0.000000 7 H 2.179791 0.000000 8 H 3.471325 2.492504 0.000000 9 H 3.498055 5.008139 4.331868 0.000000 10 H 2.195913 4.332208 5.006137 2.529543 0.000000 11 O 4.144227 4.502826 2.629811 2.575360 4.492590 12 O 1.214514 2.631016 4.502460 4.492368 2.574081 13 C 3.109368 3.407961 3.412238 4.298259 4.297854 14 H 2.717504 3.695807 3.701773 3.395700 3.392187 15 H 4.085429 4.405439 4.401427 5.062977 5.070455 16 C 3.756768 3.407140 2.427629 4.491179 5.098184 17 H 4.450366 4.273529 2.724370 4.343995 5.467474 18 C 4.256511 3.170532 2.570932 5.698570 5.999090 19 H 5.174370 3.824396 2.843236 6.441731 6.939472 20 C 2.736156 2.452791 3.441052 5.117230 4.505089 21 H 2.669828 2.748921 4.299730 5.476729 4.349975 22 C 3.749248 2.574053 3.196285 6.009106 5.699765 23 H 4.371027 2.855170 3.855873 6.952377 6.445262 11 12 13 14 15 11 O 0.000000 12 O 5.357960 0.000000 13 C 3.837541 3.833947 0.000000 14 H 3.522521 3.512223 1.098340 0.000000 15 H 4.647859 4.661550 1.112114 1.759308 0.000000 16 C 3.113820 4.692045 1.521029 2.231242 2.171711 17 H 2.615866 5.493531 2.289367 2.698026 2.732015 18 C 4.191709 5.001396 2.357813 3.316581 2.853162 19 H 4.597419 5.936938 3.393606 4.326059 3.793919 20 C 4.717452 3.125334 1.518890 2.229256 2.170682 21 H 5.510150 2.626099 2.289195 2.689605 2.745787 22 C 5.020162 4.186556 2.357710 3.315367 2.855002 23 H 5.958984 4.595805 3.393924 4.324436 3.797832 16 17 18 19 20 16 C 0.000000 17 H 1.078502 0.000000 18 C 1.410895 2.224803 0.000000 19 H 2.217243 2.677297 1.076423 0.000000 20 C 2.315062 3.358336 2.290851 3.326032 0.000000 21 H 3.356768 4.367542 3.333176 4.334380 1.077727 22 C 2.293161 3.334017 1.410893 2.216231 1.408329 23 H 3.328117 4.334897 2.216014 2.659600 2.215520 21 22 23 21 H 0.000000 22 C 2.225273 0.000000 23 H 2.679286 1.076521 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 0.050829 -0.694304 -0.932436 2 6 0 0.059110 0.702060 -0.922676 3 6 0 1.153646 1.455266 -0.249406 4 6 0 2.238518 0.642404 0.395161 5 6 0 2.223109 -0.690612 0.391476 6 6 0 1.119104 -1.475073 -0.258386 7 1 0 -0.480780 -1.234879 -1.719265 8 1 0 -0.447919 1.257408 -1.717182 9 1 0 3.035350 1.230153 0.857925 10 1 0 3.005996 -1.299210 0.851004 11 8 0 1.191960 2.668353 -0.221878 12 8 0 1.128660 -2.689226 -0.230365 13 6 0 -1.050250 0.010530 1.401450 14 1 0 -0.003482 -0.006552 1.733617 15 1 0 -1.657040 0.030691 2.333220 16 6 0 -1.440831 1.168869 0.496339 17 1 0 -1.198443 2.193781 0.728654 18 6 0 -2.522827 0.727862 -0.294497 19 1 0 -3.164770 1.358625 -0.885035 20 6 0 -1.484082 -1.145695 0.517164 21 1 0 -1.253947 -2.173374 0.746097 22 6 0 -2.545387 -0.682815 -0.284562 23 1 0 -3.205566 -1.300612 -0.868846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1361134 0.9444899 0.6130022 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.6883662180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\pm6optfreqboth.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.000781 -0.000132 0.013016 Ang= -1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.485344480904E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 1.0012 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 -0.000324670 -0.000684740 0.000348105 2 6 -0.000044891 0.000711755 0.000126100 3 6 0.000000676 -0.000099847 -0.000090406 4 6 -0.000002750 0.000056295 0.000021491 5 6 0.000002185 -0.000067850 0.000012994 6 6 0.000123023 -0.000007097 -0.000024898 7 1 -0.000002147 -0.000032900 -0.000107927 8 1 0.000051056 0.000013737 -0.000069959 9 1 -0.000000966 -0.000001163 -0.000005108 10 1 -0.000000266 0.000001327 -0.000007226 11 8 -0.000003188 0.000092052 0.000009773 12 8 -0.000009386 -0.000036626 0.000013965 13 6 -0.000005908 0.000032991 0.000198219 14 1 0.000019959 -0.000010980 -0.000001543 15 1 0.000017291 0.000004760 0.000021946 16 6 0.000287664 -0.000018076 0.000038395 17 1 -0.000028596 0.000062276 0.000039015 18 6 -0.000269708 -0.000186056 -0.000133072 19 1 -0.000023217 0.000008681 -0.000007683 20 6 0.000658950 0.000075998 -0.000181462 21 1 -0.000054534 -0.000103016 0.000084176 22 6 -0.000364206 0.000202073 -0.000283375 23 1 -0.000026370 -0.000013595 -0.000001519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711755 RMS 0.000182556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000574530 RMS 0.000077351 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 --- -0.08633 0.00100 0.00185 0.00360 0.00670 Eigenvalues --- 0.01042 0.01091 0.01478 0.01539 0.01629 Eigenvalues --- 0.02041 0.02151 0.02464 0.02723 0.02905 Eigenvalues --- 0.03013 0.03068 0.03217 0.03337 0.03685 Eigenvalues --- 0.03870 0.04278 0.04694 0.04750 0.04961 Eigenvalues --- 0.05491 0.06568 0.06801 0.07295 0.07648 Eigenvalues --- 0.09198 0.09440 0.10183 0.10325 0.11858 Eigenvalues --- 0.13105 0.13275 0.13727 0.14621 0.16802 Eigenvalues --- 0.22651 0.24780 0.25323 0.25346 0.25926 Eigenvalues --- 0.26269 0.26739 0.26975 0.27061 0.27591 Eigenvalues --- 0.29110 0.30609 0.31853 0.33566 0.35045 Eigenvalues --- 0.36585 0.39162 0.39601 0.45738 0.57323 Eigenvalues --- 0.71424 0.87266 0.87595 Eigenvectors required to have negative eigenvalues: R7 R4 R1 R24 R20 1 0.59740 0.59611 -0.16788 -0.16096 -0.15849 R22 D4 D2 D69 D60 1 0.15213 -0.10958 0.10951 0.10528 -0.10466 RFO step: Lambda0=3.056559710D-06 Lambda=-2.28123676D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00818329 RMS(Int)= 0.00006583 Iteration 2 RMS(Cart)= 0.00006206 RMS(Int)= 0.00004069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63886 0.00057 0.00000 0.00045 0.00041 2.63927 R2 2.80620 0.00007 0.00000 0.00560 0.00561 2.81181 R3 2.06485 0.00010 0.00000 0.00169 0.00169 2.06654 R4 4.07982 -0.00029 0.00000 -0.04979 -0.04980 4.03002 R5 2.81475 -0.00006 0.00000 -0.00585 -0.00584 2.80892 R6 2.06727 0.00003 0.00000 -0.00151 -0.00151 2.06576 R7 4.00039 -0.00006 0.00000 0.05764 0.05763 4.05802 R8 2.83658 0.00004 0.00000 0.00146 0.00145 2.83803 R9 2.29414 0.00009 0.00000 0.00072 0.00072 2.29485 R10 2.51921 0.00011 0.00000 0.00013 0.00011 2.51932 R11 2.06538 0.00000 0.00000 -0.00007 -0.00007 2.06531 R12 2.83870 0.00002 0.00000 -0.00138 -0.00139 2.83731 R13 2.06532 0.00000 0.00000 0.00002 0.00002 2.06533 R14 2.29510 0.00004 0.00000 -0.00056 -0.00056 2.29454 R15 2.07556 0.00002 0.00000 0.00010 0.00010 2.07566 R16 2.10159 0.00001 0.00000 -0.00001 -0.00001 2.10158 R17 2.87433 0.00009 0.00000 -0.00282 -0.00278 2.87155 R18 2.87029 0.00011 0.00000 0.00262 0.00266 2.87294 R19 2.03807 0.00006 0.00000 -0.00070 -0.00070 2.03737 R20 2.66620 0.00036 0.00000 -0.00335 -0.00334 2.66286 R21 2.03415 0.00002 0.00000 0.00017 0.00017 2.03431 R22 2.66620 -0.00008 0.00000 0.00035 0.00035 2.66656 R23 2.03661 0.00010 0.00000 0.00123 0.00123 2.03784 R24 2.66136 0.00047 0.00000 0.00315 0.00315 2.66450 R25 2.03433 0.00002 0.00000 -0.00007 -0.00007 2.03426 A1 2.11568 -0.00004 0.00000 -0.00398 -0.00404 2.11164 A2 2.09743 0.00001 0.00000 -0.00193 -0.00206 2.09537 A3 1.78093 -0.00001 0.00000 0.00829 0.00824 1.78917 A4 2.00066 0.00002 0.00000 -0.00312 -0.00323 1.99743 A5 1.66770 0.00005 0.00000 0.00626 0.00631 1.67401 A6 1.60497 0.00001 0.00000 0.00827 0.00831 1.61328 A7 2.10967 -0.00003 0.00000 0.00417 0.00410 2.11377 A8 2.09417 0.00001 0.00000 0.00244 0.00230 2.09647 A9 1.79362 -0.00008 0.00000 -0.00868 -0.00873 1.78489 A10 1.99562 0.00000 0.00000 0.00389 0.00377 1.99938 A11 1.67716 0.00008 0.00000 -0.00684 -0.00679 1.67037 A12 1.61730 0.00004 0.00000 -0.00868 -0.00865 1.60865 A13 2.03908 -0.00001 0.00000 -0.00072 -0.00070 2.03837 A14 2.13973 0.00001 0.00000 0.00247 0.00246 2.14219 A15 2.10432 0.00001 0.00000 -0.00175 -0.00176 2.10256 A16 2.13170 0.00006 0.00000 0.00000 -0.00003 2.13167 A17 2.00152 -0.00003 0.00000 0.00000 0.00001 2.00153 A18 2.14996 -0.00003 0.00000 0.00001 0.00002 2.14997 A19 2.13160 0.00005 0.00000 0.00014 0.00011 2.13172 A20 2.15002 -0.00002 0.00000 -0.00008 -0.00007 2.14995 A21 2.00155 -0.00002 0.00000 -0.00005 -0.00004 2.00151 A22 2.03813 -0.00003 0.00000 0.00061 0.00061 2.03874 A23 2.14332 0.00001 0.00000 -0.00238 -0.00239 2.14093 A24 2.10168 0.00002 0.00000 0.00178 0.00178 2.10346 A25 1.84097 -0.00001 0.00000 -0.00015 -0.00013 1.84084 A26 2.02254 0.00002 0.00000 -0.00021 -0.00026 2.02228 A27 2.02244 -0.00001 0.00000 0.00019 0.00014 2.02258 A28 1.92267 -0.00001 0.00000 0.00108 0.00104 1.92371 A29 1.92382 0.00001 0.00000 -0.00068 -0.00072 1.92311 A30 1.73141 -0.00001 0.00000 -0.00018 -0.00005 1.73137 A31 1.61982 0.00002 0.00000 -0.01420 -0.01417 1.60565 A32 1.76675 0.00000 0.00000 -0.00280 -0.00279 1.76396 A33 1.66968 0.00002 0.00000 -0.00999 -0.00996 1.65972 A34 2.13864 -0.00002 0.00000 0.00277 0.00262 2.14127 A35 1.86757 0.00002 0.00000 0.00360 0.00347 1.87104 A36 2.20202 -0.00001 0.00000 0.00430 0.00418 2.20621 A37 2.19160 0.00000 0.00000 0.00086 0.00083 2.19243 A38 1.89741 0.00001 0.00000 -0.00037 -0.00032 1.89709 A39 2.18979 -0.00001 0.00000 -0.00033 -0.00036 2.18944 A40 1.59948 0.00007 0.00000 0.01328 0.01330 1.61279 A41 1.76214 -0.00003 0.00000 0.00356 0.00358 1.76572 A42 1.65572 0.00003 0.00000 0.00915 0.00917 1.66489 A43 2.14268 -0.00002 0.00000 -0.00268 -0.00282 2.13986 A44 1.87180 0.00000 0.00000 -0.00214 -0.00227 1.86953 A45 2.20838 -0.00001 0.00000 -0.00445 -0.00455 2.20383 A46 1.89714 -0.00003 0.00000 0.00009 0.00014 1.89728 A47 2.18925 0.00002 0.00000 0.00030 0.00028 2.18954 A48 2.19259 0.00002 0.00000 -0.00051 -0.00053 2.19206 D1 0.01478 -0.00001 0.00000 -0.01985 -0.01985 -0.00507 D2 2.70409 -0.00004 0.00000 0.00792 0.00796 2.71205 D3 -1.82143 -0.00004 0.00000 -0.00717 -0.00716 -1.82858 D4 -2.71418 0.00003 0.00000 0.00647 0.00643 -2.70775 D5 -0.02487 0.00000 0.00000 0.03424 0.03424 0.00937 D6 1.73280 0.00001 0.00000 0.01915 0.01913 1.75192 D7 1.83304 0.00002 0.00000 -0.00802 -0.00804 1.82501 D8 -1.76084 -0.00001 0.00000 0.01975 0.01978 -1.74106 D9 -0.00317 0.00000 0.00000 0.00466 0.00466 0.00149 D10 -0.03269 0.00002 0.00000 0.01438 0.01434 -0.01834 D11 3.12016 0.00001 0.00000 0.01433 0.01429 3.13445 D12 2.71762 -0.00003 0.00000 -0.01029 -0.01029 2.70733 D13 -0.41272 -0.00004 0.00000 -0.01035 -0.01034 -0.42306 D14 -1.91235 0.00001 0.00000 0.00139 0.00141 -1.91094 D15 1.24050 0.00000 0.00000 0.00133 0.00136 1.24185 D16 -0.65892 0.00000 0.00000 -0.00453 -0.00458 -0.66350 D17 -2.82056 0.00001 0.00000 -0.00571 -0.00573 -2.82630 D18 1.21669 0.00001 0.00000 -0.00486 -0.00486 1.21183 D19 1.49809 -0.00003 0.00000 -0.00458 -0.00459 1.49349 D20 -0.66356 -0.00003 0.00000 -0.00576 -0.00575 -0.66931 D21 -2.90949 -0.00002 0.00000 -0.00491 -0.00488 -2.91437 D22 -2.77835 -0.00001 0.00000 -0.00619 -0.00622 -2.78457 D23 1.34319 0.00000 0.00000 -0.00736 -0.00738 1.33582 D24 -0.90274 0.00000 0.00000 -0.00652 -0.00650 -0.90925 D25 0.01116 0.00000 0.00000 0.01463 0.01468 0.02583 D26 3.14157 0.00001 0.00000 0.01477 0.01482 -3.12680 D27 -2.70200 0.00003 0.00000 -0.01131 -0.01133 -2.71332 D28 0.42842 0.00004 0.00000 -0.01118 -0.01119 0.41724 D29 1.91061 -0.00006 0.00000 0.00090 0.00087 1.91149 D30 -1.24215 -0.00005 0.00000 0.00104 0.00101 -1.24114 D31 0.66479 0.00001 0.00000 -0.00417 -0.00412 0.66067 D32 2.82842 0.00000 0.00000 -0.00570 -0.00568 2.82274 D33 -1.20975 -0.00001 0.00000 -0.00529 -0.00529 -1.21504 D34 -1.49240 0.00004 0.00000 -0.00384 -0.00382 -1.49622 D35 0.67122 0.00002 0.00000 -0.00537 -0.00538 0.66585 D36 2.91625 0.00001 0.00000 -0.00495 -0.00499 2.91125 D37 2.78663 0.00002 0.00000 -0.00587 -0.00582 2.78081 D38 -1.33293 0.00000 0.00000 -0.00740 -0.00738 -1.34031 D39 0.91210 -0.00001 0.00000 -0.00698 -0.00700 0.90509 D40 -0.01902 0.00000 0.00000 -0.00459 -0.00459 -0.02360 D41 3.11751 0.00000 0.00000 -0.00469 -0.00469 3.11282 D42 3.13351 -0.00001 0.00000 -0.00475 -0.00475 3.12876 D43 -0.01315 -0.00001 0.00000 -0.00485 -0.00485 -0.01800 D44 0.00033 0.00000 0.00000 -0.00019 -0.00019 0.00014 D45 3.13622 -0.00001 0.00000 -0.00019 -0.00020 3.13603 D46 -3.13576 0.00000 0.00000 -0.00008 -0.00008 -3.13584 D47 0.00013 0.00000 0.00000 -0.00008 -0.00009 0.00005 D48 0.02529 -0.00001 0.00000 -0.00420 -0.00420 0.02108 D49 -3.12727 0.00000 0.00000 -0.00417 -0.00418 -3.13145 D50 -3.11106 0.00000 0.00000 -0.00419 -0.00419 -3.11525 D51 0.01957 0.00000 0.00000 -0.00417 -0.00417 0.01540 D52 0.98423 -0.00001 0.00000 0.01168 0.01169 0.99592 D53 -0.85220 -0.00002 0.00000 0.02402 0.02404 -0.82817 D54 2.67367 0.00002 0.00000 -0.00295 -0.00294 2.67073 D55 3.07190 -0.00001 0.00000 0.01215 0.01214 3.08404 D56 1.23546 -0.00002 0.00000 0.02449 0.02449 1.25995 D57 -1.52185 0.00001 0.00000 -0.00247 -0.00249 -1.52434 D58 -1.19312 0.00000 0.00000 0.01168 0.01169 -1.18143 D59 -3.02956 -0.00001 0.00000 0.02402 0.02403 -3.00553 D60 0.49631 0.00002 0.00000 -0.00294 -0.00295 0.49337 D61 -1.00284 0.00002 0.00000 0.01391 0.01390 -0.98893 D62 0.81520 0.00003 0.00000 0.02660 0.02658 0.84178 D63 -2.67154 -0.00003 0.00000 0.00026 0.00025 -2.67130 D64 -3.09132 0.00003 0.00000 0.01451 0.01453 -3.07680 D65 -1.27328 0.00003 0.00000 0.02720 0.02720 -1.24608 D66 1.52316 -0.00003 0.00000 0.00086 0.00087 1.52403 D67 1.17459 0.00004 0.00000 0.01363 0.01363 1.18822 D68 2.99263 0.00005 0.00000 0.02632 0.02631 3.01894 D69 -0.49412 -0.00002 0.00000 -0.00002 -0.00003 -0.49414 D70 -1.72785 0.00000 0.00000 -0.01307 -0.01306 -1.74091 D71 1.31759 0.00001 0.00000 -0.01141 -0.01138 1.30621 D72 2.90261 -0.00003 0.00000 0.00458 0.00459 2.90721 D73 -0.33513 -0.00001 0.00000 0.00624 0.00627 -0.32886 D74 0.16328 0.00001 0.00000 -0.02321 -0.02323 0.14005 D75 -3.07446 0.00002 0.00000 -0.02154 -0.02155 -3.09602 D76 0.00550 0.00000 0.00000 -0.00745 -0.00745 -0.00195 D77 -3.04209 -0.00003 0.00000 -0.00618 -0.00619 -3.04829 D78 3.05107 0.00001 0.00000 -0.00571 -0.00570 3.04537 D79 0.00347 -0.00002 0.00000 -0.00444 -0.00444 -0.00097 D80 -1.30015 -0.00007 0.00000 -0.01221 -0.01224 -1.31239 D81 1.74723 -0.00004 0.00000 -0.01343 -0.01345 1.73378 D82 0.32725 0.00001 0.00000 0.00443 0.00441 0.33165 D83 -2.90857 0.00004 0.00000 0.00321 0.00320 -2.90536 D84 3.10692 -0.00006 0.00000 -0.02271 -0.02270 3.08422 D85 -0.12889 -0.00003 0.00000 -0.02393 -0.02391 -0.15280 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.030791 0.001800 NO RMS Displacement 0.008184 0.001200 NO Predicted change in Energy=-1.010405D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094597 0.780397 -0.009579 2 6 0 -1.113966 2.176900 -0.012433 3 6 0 -0.046976 2.961165 0.662763 4 6 0 1.059609 2.180089 1.311499 5 6 0 1.080607 0.847086 1.312429 6 6 0 -0.000413 0.030790 0.664835 7 1 0 -1.602669 0.223971 -0.802133 8 1 0 -1.644123 2.716527 -0.801560 9 1 0 1.839639 2.790965 1.772853 10 1 0 1.879482 0.261745 1.774666 11 8 0 -0.042576 4.175202 0.691465 12 8 0 0.042784 -1.182349 0.692283 13 6 0 -2.211438 1.462168 2.318360 14 1 0 -1.164434 1.480211 2.649903 15 1 0 -2.817630 1.447346 3.250614 16 6 0 -2.644971 2.614905 1.428248 17 1 0 -2.423189 3.644336 1.659449 18 6 0 -3.706804 2.147390 0.628511 19 1 0 -4.367807 2.762244 0.042076 20 6 0 -2.603052 0.300336 1.419427 21 1 0 -2.353624 -0.723000 1.650657 22 6 0 -3.682560 0.736524 0.624136 23 1 0 -4.322616 0.102889 0.034516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396641 0.000000 3 C 2.511037 1.486415 0.000000 4 C 2.888769 2.545041 1.501821 0.000000 5 C 2.546304 2.887874 2.482507 1.333169 0.000000 6 C 1.487946 2.510873 2.930746 2.482198 1.501440 7 H 1.093567 2.162496 3.472511 3.921933 3.472695 8 H 2.162825 1.093153 2.180589 3.473175 3.922742 9 H 3.978591 3.505439 2.195583 1.092915 2.137004 10 H 3.506804 3.977722 3.497777 2.136999 1.092927 11 O 3.622556 2.374144 1.214384 2.362145 3.567000 12 O 2.374577 3.622050 4.144592 3.566981 2.362258 13 C 2.670476 2.673552 3.110126 3.496988 3.496824 14 H 2.750902 2.752446 2.718577 2.688405 2.688846 15 H 3.747335 3.752625 4.082296 4.396596 4.394670 16 C 2.799361 2.147414 2.730465 3.731837 4.125352 17 H 3.571128 2.581205 2.665801 3.794070 4.496845 18 C 3.016530 2.671046 3.749366 4.815208 5.007777 19 H 3.826786 3.306521 4.369714 5.604211 5.913276 20 C 2.132593 2.790895 3.766441 4.118277 3.725551 21 H 2.569384 3.565395 4.457537 4.493675 3.791242 22 C 2.664783 3.012902 4.262392 5.004449 4.813910 23 H 3.298647 3.820885 5.181268 5.908790 5.601938 6 7 8 9 10 6 C 0.000000 7 H 2.180948 0.000000 8 H 3.473511 2.492901 0.000000 9 H 3.497437 5.006945 4.332405 0.000000 10 H 2.195238 4.332054 5.007862 2.529535 0.000000 11 O 4.144712 4.502994 2.630933 2.574538 4.492525 12 O 1.214218 2.630309 4.503160 4.492610 2.574960 13 C 3.109922 3.411921 3.410155 4.298197 4.297935 14 H 2.719607 3.699560 3.697455 3.392896 3.393541 15 H 4.077940 4.404263 4.405457 5.067469 5.064280 16 C 3.775465 3.431845 2.446235 4.501275 5.111560 17 H 4.462826 4.293196 2.743053 4.348886 5.474320 18 C 4.268331 3.189619 2.573650 5.699714 6.006323 19 H 5.188718 3.847273 2.851713 6.444284 6.948596 20 C 2.723196 2.437607 3.419109 5.105453 4.496754 21 H 2.660385 2.734386 4.283352 5.472325 4.347906 22 C 3.749389 2.573500 3.179347 6.002912 5.699600 23 H 4.368517 2.848290 3.834639 6.944131 6.443553 11 12 13 14 15 11 O 0.000000 12 O 5.358231 0.000000 13 C 3.835531 3.836550 0.000000 14 H 3.515256 3.518363 1.098391 0.000000 15 H 4.657400 4.652131 1.112109 1.759259 0.000000 16 C 3.122473 4.710075 1.519557 2.229790 2.171180 17 H 2.624144 5.505753 2.289292 2.692378 2.741195 18 C 4.188383 5.015041 2.358227 3.315840 2.855890 19 H 4.596279 5.952805 3.394347 4.325040 3.798252 20 C 4.701123 3.118901 1.520295 2.230650 2.171386 21 H 5.500307 2.621499 2.289324 2.695702 2.735976 22 C 5.007846 4.191050 2.358210 3.316287 2.855127 23 H 5.944246 4.597957 3.394209 4.325666 3.796818 16 17 18 19 20 16 C 0.000000 17 H 1.078132 0.000000 18 C 1.409127 2.225162 0.000000 19 H 2.216155 2.678716 1.076511 0.000000 20 C 2.314966 3.357424 2.292471 3.327528 0.000000 21 H 3.357970 4.367899 3.333919 4.334904 1.078377 22 C 2.291615 3.333655 1.411080 2.216280 1.409995 23 H 3.326741 4.334752 2.216312 2.659749 2.216724 21 22 23 21 H 0.000000 22 C 2.224866 0.000000 23 H 2.677860 1.076484 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 0.057409 -0.699792 -0.926599 2 6 0 0.054118 0.696840 -0.930031 3 6 0 1.130365 1.469048 -0.255630 4 6 0 2.228170 0.675553 0.392950 5 6 0 2.233820 -0.657603 0.394430 6 6 0 1.143188 -1.461668 -0.252349 7 1 0 -0.457386 -1.250660 -1.718697 8 1 0 -0.470139 1.242208 -1.719152 9 1 0 3.015385 1.277598 0.853707 10 1 0 3.026107 -1.251912 0.856563 11 8 0 1.148755 2.682966 -0.227440 12 8 0 1.172427 -2.675212 -0.224412 13 6 0 -1.050480 -0.004243 1.401541 14 1 0 -0.003191 0.001882 1.732619 15 1 0 -1.656391 -0.011699 2.334066 16 6 0 -1.471106 1.153040 0.511135 17 1 0 -1.237385 2.179945 0.741808 18 6 0 -2.538604 0.697449 -0.287941 19 1 0 -3.192744 1.319630 -0.874345 20 6 0 -1.455842 -1.161862 0.503267 21 1 0 -1.218110 -2.187906 0.734817 22 6 0 -2.530607 -0.713603 -0.291735 23 1 0 -3.178177 -1.340072 -0.880810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1358002 0.9440918 0.6128408 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.6414482877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\pm6optfreqboth.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000436 0.000061 -0.007415 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.485282185126E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 1.0012 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 0.000058081 0.000134797 -0.000083212 2 6 -0.000032734 -0.000110338 0.000016434 3 6 0.000008925 0.000028228 0.000019844 4 6 -0.000001035 -0.000012093 -0.000002891 5 6 0.000001117 0.000012793 -0.000005260 6 6 -0.000002632 -0.000027270 0.000022039 7 1 -0.000027267 0.000004911 0.000030748 8 1 -0.000002633 -0.000002752 0.000015633 9 1 0.000000627 0.000000616 0.000002186 10 1 0.000001941 -0.000000585 0.000000031 11 8 -0.000000401 -0.000026819 -0.000004764 12 8 -0.000001566 0.000023994 -0.000000631 13 6 0.000005126 0.000003363 -0.000029621 14 1 -0.000008535 -0.000006774 0.000000235 15 1 -0.000002248 0.000007450 -0.000005326 16 6 0.000001664 0.000018912 -0.000036926 17 1 -0.000004942 -0.000020603 -0.000005692 18 6 0.000034149 0.000066070 0.000015536 19 1 0.000005356 -0.000003543 0.000002173 20 6 -0.000110029 -0.000048679 0.000053454 21 1 0.000030396 0.000023547 -0.000026425 22 6 0.000046201 -0.000068229 0.000013927 23 1 0.000000439 0.000003007 0.000008508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134797 RMS 0.000034863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093512 RMS 0.000013150 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 --- -0.08658 0.00140 0.00185 0.00360 0.00671 Eigenvalues --- 0.01042 0.01091 0.01478 0.01539 0.01629 Eigenvalues --- 0.02041 0.02151 0.02465 0.02722 0.02905 Eigenvalues --- 0.03013 0.03068 0.03218 0.03335 0.03687 Eigenvalues --- 0.03872 0.04280 0.04696 0.04751 0.04962 Eigenvalues --- 0.05491 0.06569 0.06804 0.07298 0.07650 Eigenvalues --- 0.09197 0.09440 0.10183 0.10325 0.11861 Eigenvalues --- 0.13107 0.13277 0.13727 0.14621 0.16802 Eigenvalues --- 0.22653 0.24780 0.25323 0.25346 0.25926 Eigenvalues --- 0.26269 0.26740 0.26975 0.27061 0.27591 Eigenvalues --- 0.29111 0.30610 0.31853 0.33570 0.35045 Eigenvalues --- 0.36585 0.39163 0.39603 0.45740 0.57329 Eigenvalues --- 0.71425 0.87266 0.87596 Eigenvectors required to have negative eigenvalues: R7 R4 R1 R24 R20 1 0.59825 0.59454 -0.16833 -0.16161 -0.15833 R22 D2 D4 D60 D69 1 0.15244 0.11000 -0.10945 -0.10522 0.10472 RFO step: Lambda0=3.660953501D-08 Lambda=-2.11948275D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00224813 RMS(Int)= 0.00000481 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63927 -0.00009 0.00000 -0.00010 -0.00010 2.63917 R2 2.81181 0.00001 0.00000 -0.00141 -0.00141 2.81040 R3 2.06654 -0.00001 0.00000 -0.00042 -0.00042 2.06613 R4 4.03002 0.00003 0.00000 0.01365 0.01365 4.04367 R5 2.80892 0.00002 0.00000 0.00152 0.00153 2.81044 R6 2.06576 -0.00001 0.00000 0.00038 0.00038 2.06614 R7 4.05802 -0.00003 0.00000 -0.01460 -0.01460 4.04342 R8 2.83803 -0.00001 0.00000 -0.00037 -0.00037 2.83766 R9 2.29485 -0.00003 0.00000 -0.00019 -0.00019 2.29467 R10 2.51932 -0.00002 0.00000 -0.00001 -0.00002 2.51931 R11 2.06531 0.00000 0.00000 0.00002 0.00002 2.06533 R12 2.83731 0.00000 0.00000 0.00036 0.00036 2.83767 R13 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R14 2.29454 -0.00002 0.00000 0.00013 0.00013 2.29467 R15 2.07566 -0.00001 0.00000 -0.00003 -0.00003 2.07563 R16 2.10158 0.00000 0.00000 0.00000 0.00000 2.10158 R17 2.87155 -0.00001 0.00000 0.00073 0.00073 2.87227 R18 2.87294 -0.00001 0.00000 -0.00069 -0.00069 2.87225 R19 2.03737 -0.00002 0.00000 0.00017 0.00017 2.03755 R20 2.66286 -0.00005 0.00000 0.00083 0.00083 2.66370 R21 2.03431 -0.00001 0.00000 -0.00005 -0.00005 2.03426 R22 2.66656 0.00005 0.00000 0.00005 0.00005 2.66661 R23 2.03784 -0.00002 0.00000 -0.00030 -0.00030 2.03754 R24 2.66450 -0.00005 0.00000 -0.00082 -0.00082 2.66368 R25 2.03426 -0.00001 0.00000 0.00000 0.00000 2.03426 A1 2.11164 0.00000 0.00000 0.00109 0.00108 2.11273 A2 2.09537 0.00000 0.00000 0.00061 0.00060 2.09597 A3 1.78917 0.00001 0.00000 -0.00211 -0.00212 1.78706 A4 1.99743 0.00000 0.00000 0.00101 0.00100 1.99843 A5 1.67401 -0.00001 0.00000 -0.00178 -0.00178 1.67223 A6 1.61328 -0.00001 0.00000 -0.00256 -0.00256 1.61072 A7 2.11377 0.00000 0.00000 -0.00107 -0.00108 2.11269 A8 2.09647 0.00000 0.00000 -0.00050 -0.00051 2.09596 A9 1.78489 0.00002 0.00000 0.00223 0.00222 1.78712 A10 1.99938 0.00000 0.00000 -0.00097 -0.00098 1.99841 A11 1.67037 -0.00001 0.00000 0.00190 0.00190 1.67227 A12 1.60865 -0.00001 0.00000 0.00212 0.00212 1.61077 A13 2.03837 0.00001 0.00000 0.00018 0.00018 2.03856 A14 2.14219 -0.00001 0.00000 -0.00066 -0.00066 2.14154 A15 2.10256 0.00000 0.00000 0.00047 0.00047 2.10303 A16 2.13167 -0.00001 0.00000 0.00002 0.00002 2.13169 A17 2.00153 0.00000 0.00000 -0.00001 -0.00001 2.00152 A18 2.14997 0.00000 0.00000 -0.00001 -0.00001 2.14996 A19 2.13172 -0.00001 0.00000 -0.00002 -0.00003 2.13169 A20 2.14995 0.00000 0.00000 0.00001 0.00001 2.14996 A21 2.00151 0.00000 0.00000 0.00001 0.00001 2.00152 A22 2.03874 0.00001 0.00000 -0.00019 -0.00019 2.03855 A23 2.14093 0.00000 0.00000 0.00062 0.00062 2.14155 A24 2.10346 0.00000 0.00000 -0.00043 -0.00043 2.10302 A25 1.84084 0.00000 0.00000 0.00001 0.00002 1.84085 A26 2.02228 -0.00001 0.00000 0.00016 0.00016 2.02244 A27 2.02258 0.00000 0.00000 -0.00013 -0.00013 2.02245 A28 1.92371 0.00000 0.00000 -0.00034 -0.00034 1.92337 A29 1.92311 0.00000 0.00000 0.00027 0.00027 1.92338 A30 1.73137 0.00001 0.00000 0.00001 0.00002 1.73139 A31 1.60565 -0.00001 0.00000 0.00359 0.00360 1.60925 A32 1.76396 0.00000 0.00000 0.00074 0.00074 1.76470 A33 1.65972 0.00000 0.00000 0.00268 0.00268 1.66240 A34 2.14127 0.00000 0.00000 -0.00066 -0.00067 2.14059 A35 1.87104 0.00000 0.00000 -0.00082 -0.00083 1.87021 A36 2.20621 0.00000 0.00000 -0.00110 -0.00110 2.20510 A37 2.19243 0.00000 0.00000 -0.00017 -0.00017 2.19226 A38 1.89709 0.00000 0.00000 0.00009 0.00010 1.89719 A39 2.18944 0.00000 0.00000 0.00004 0.00004 2.18947 A40 1.61279 -0.00002 0.00000 -0.00359 -0.00359 1.60920 A41 1.76572 0.00001 0.00000 -0.00109 -0.00109 1.76463 A42 1.66489 -0.00001 0.00000 -0.00253 -0.00253 1.66236 A43 2.13986 0.00001 0.00000 0.00077 0.00076 2.14061 A44 1.86953 0.00000 0.00000 0.00070 0.00069 1.87022 A45 2.20383 0.00000 0.00000 0.00130 0.00130 2.20513 A46 1.89728 0.00000 0.00000 -0.00009 -0.00009 1.89719 A47 2.18954 0.00000 0.00000 -0.00006 -0.00006 2.18947 A48 2.19206 0.00000 0.00000 0.00020 0.00020 2.19226 D1 -0.00507 0.00001 0.00000 0.00513 0.00513 0.00007 D2 2.71205 0.00001 0.00000 -0.00207 -0.00207 2.70998 D3 -1.82858 0.00000 0.00000 0.00170 0.00170 -1.82688 D4 -2.70775 -0.00001 0.00000 -0.00228 -0.00228 -2.71003 D5 0.00937 -0.00001 0.00000 -0.00948 -0.00948 -0.00012 D6 1.75192 -0.00001 0.00000 -0.00571 -0.00571 1.74621 D7 1.82501 0.00000 0.00000 0.00193 0.00193 1.82694 D8 -1.74106 0.00000 0.00000 -0.00528 -0.00528 -1.74634 D9 0.00149 0.00000 0.00000 -0.00150 -0.00150 -0.00001 D10 -0.01834 -0.00001 0.00000 -0.00405 -0.00405 -0.02240 D11 3.13445 0.00000 0.00000 -0.00411 -0.00411 3.13034 D12 2.70733 0.00001 0.00000 0.00288 0.00288 2.71021 D13 -0.42306 0.00001 0.00000 0.00282 0.00282 -0.42025 D14 -1.91094 -0.00001 0.00000 -0.00065 -0.00065 -1.91158 D15 1.24185 -0.00001 0.00000 -0.00071 -0.00071 1.24115 D16 -0.66350 0.00000 0.00000 0.00147 0.00147 -0.66203 D17 -2.82630 0.00000 0.00000 0.00183 0.00183 -2.82447 D18 1.21183 0.00000 0.00000 0.00159 0.00159 1.21341 D19 1.49349 0.00001 0.00000 0.00145 0.00145 1.49494 D20 -0.66931 0.00001 0.00000 0.00181 0.00181 -0.66750 D21 -2.91437 0.00000 0.00000 0.00157 0.00157 -2.91280 D22 -2.78457 0.00001 0.00000 0.00196 0.00196 -2.78262 D23 1.33582 0.00000 0.00000 0.00232 0.00232 1.33813 D24 -0.90925 0.00000 0.00000 0.00207 0.00208 -0.90717 D25 0.02583 0.00000 0.00000 -0.00354 -0.00353 0.02230 D26 -3.12680 -0.00001 0.00000 -0.00364 -0.00364 -3.13043 D27 -2.71332 0.00000 0.00000 0.00319 0.00319 -2.71013 D28 0.41724 -0.00001 0.00000 0.00308 0.00308 0.42032 D29 1.91149 0.00001 0.00000 0.00009 0.00009 1.91158 D30 -1.24114 0.00001 0.00000 -0.00001 -0.00002 -1.24116 D31 0.66067 0.00000 0.00000 0.00138 0.00138 0.66206 D32 2.82274 0.00000 0.00000 0.00175 0.00176 2.82449 D33 -1.21504 0.00000 0.00000 0.00166 0.00166 -1.21338 D34 -1.49622 -0.00001 0.00000 0.00131 0.00131 -1.49491 D35 0.66585 0.00000 0.00000 0.00168 0.00168 0.66752 D36 2.91125 0.00000 0.00000 0.00158 0.00158 2.91283 D37 2.78081 0.00000 0.00000 0.00184 0.00185 2.78265 D38 -1.34031 0.00000 0.00000 0.00222 0.00222 -1.33809 D39 0.90509 0.00000 0.00000 0.00212 0.00212 0.90722 D40 -0.02360 0.00000 0.00000 0.00101 0.00101 -0.02260 D41 3.11282 0.00000 0.00000 0.00098 0.00098 3.11380 D42 3.12876 0.00000 0.00000 0.00112 0.00112 3.12988 D43 -0.01800 0.00000 0.00000 0.00109 0.00109 -0.01691 D44 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D45 3.13603 0.00000 0.00000 -0.00007 -0.00007 3.13595 D46 -3.13584 0.00000 0.00000 -0.00011 -0.00011 -3.13595 D47 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00000 D48 0.02108 0.00000 0.00000 0.00154 0.00154 0.02262 D49 -3.13145 0.00000 0.00000 0.00161 0.00161 -3.12985 D50 -3.11525 0.00000 0.00000 0.00148 0.00148 -3.11377 D51 0.01540 0.00000 0.00000 0.00154 0.00154 0.01694 D52 0.99592 0.00000 0.00000 -0.00338 -0.00338 0.99254 D53 -0.82817 0.00000 0.00000 -0.00656 -0.00655 -0.83472 D54 2.67073 0.00000 0.00000 0.00050 0.00050 2.67123 D55 3.08404 0.00000 0.00000 -0.00351 -0.00351 3.08053 D56 1.25995 0.00000 0.00000 -0.00668 -0.00668 1.25327 D57 -1.52434 0.00000 0.00000 0.00037 0.00037 -1.52396 D58 -1.18143 0.00000 0.00000 -0.00332 -0.00332 -1.18475 D59 -3.00553 0.00000 0.00000 -0.00649 -0.00649 -3.01201 D60 0.49337 0.00000 0.00000 0.00057 0.00057 0.49394 D61 -0.98893 -0.00001 0.00000 -0.00365 -0.00366 -0.99259 D62 0.84178 -0.00001 0.00000 -0.00722 -0.00722 0.83456 D63 -2.67130 0.00000 0.00000 0.00008 0.00008 -2.67122 D64 -3.07680 -0.00001 0.00000 -0.00379 -0.00379 -3.08059 D65 -1.24608 -0.00001 0.00000 -0.00736 -0.00736 -1.25344 D66 1.52403 0.00001 0.00000 -0.00006 -0.00006 1.52397 D67 1.18822 -0.00001 0.00000 -0.00352 -0.00352 1.18470 D68 3.01894 -0.00002 0.00000 -0.00708 -0.00708 3.01185 D69 -0.49414 0.00000 0.00000 0.00021 0.00021 -0.49393 D70 -1.74091 0.00000 0.00000 0.00346 0.00346 -1.73745 D71 1.30621 0.00000 0.00000 0.00302 0.00302 1.30923 D72 2.90721 0.00000 0.00000 -0.00108 -0.00108 2.90612 D73 -0.32886 0.00000 0.00000 -0.00152 -0.00152 -0.33038 D74 0.14005 0.00000 0.00000 0.00619 0.00619 0.14624 D75 -3.09602 0.00000 0.00000 0.00576 0.00576 -3.09026 D76 -0.00195 0.00000 0.00000 0.00197 0.00197 0.00002 D77 -3.04829 0.00001 0.00000 0.00143 0.00143 -3.04686 D78 3.04537 0.00000 0.00000 0.00152 0.00152 3.04689 D79 -0.00097 0.00000 0.00000 0.00098 0.00098 0.00002 D80 -1.31239 0.00002 0.00000 0.00320 0.00319 -1.30919 D81 1.73378 0.00001 0.00000 0.00371 0.00371 1.73749 D82 0.33165 -0.00001 0.00000 -0.00130 -0.00130 0.33035 D83 -2.90536 -0.00001 0.00000 -0.00078 -0.00078 -2.90615 D84 3.08422 0.00002 0.00000 0.00619 0.00619 3.09041 D85 -0.15280 0.00001 0.00000 0.00671 0.00671 -0.14609 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008671 0.001800 NO RMS Displacement 0.002248 0.001200 NO Predicted change in Energy=-1.041424D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093465 0.782419 -0.011257 2 6 0 -1.115258 2.178837 -0.010357 3 6 0 -0.046545 2.962228 0.664907 4 6 0 1.059908 2.180181 1.312237 5 6 0 1.080675 0.847182 1.311402 6 6 0 -0.000894 0.031858 0.663066 7 1 0 -1.604175 0.226726 -0.802325 8 1 0 -1.642991 2.719335 -0.800789 9 1 0 1.840188 2.790305 1.774187 10 1 0 1.879590 0.261082 1.772603 11 8 0 -0.041791 4.176157 0.693924 12 8 0 0.041666 -1.181371 0.690596 13 6 0 -2.211567 1.461923 2.318308 14 1 0 -1.164613 1.478023 2.650056 15 1 0 -2.818045 1.451934 3.250439 16 6 0 -2.641980 2.613400 1.424401 17 1 0 -2.422233 3.643239 1.656153 18 6 0 -3.705631 2.145306 0.626644 19 1 0 -4.365917 2.759765 0.039037 20 6 0 -2.605953 0.298677 1.423036 21 1 0 -2.354144 -0.724088 1.653478 22 6 0 -3.683658 0.734369 0.625803 23 1 0 -4.324493 0.100349 0.037441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396589 0.000000 3 C 2.510938 1.487222 0.000000 4 C 2.888320 2.545703 1.501623 0.000000 5 C 2.545684 2.888334 2.482338 1.333161 0.000000 6 C 1.487200 2.510941 2.930727 2.482341 1.501628 7 H 1.093347 2.162635 3.473032 3.922334 3.472928 8 H 2.162633 1.093354 2.180803 3.472928 3.922329 9 H 3.978158 3.506159 2.195409 1.092925 2.136997 10 H 3.506139 3.978171 3.497596 2.136997 1.092925 11 O 3.622259 2.374369 1.214285 2.362197 3.566971 12 O 2.374361 3.622266 4.144618 3.566972 2.362196 13 C 2.671844 2.671805 3.109980 3.497231 3.497231 14 H 2.751638 2.751613 2.719146 2.689103 2.689102 15 H 3.749812 3.749755 4.080096 4.396077 4.396090 16 C 2.794907 2.139686 2.726683 3.728838 4.121948 17 H 3.567937 2.574862 2.662750 3.792641 4.495237 18 C 3.014596 2.667758 3.749366 4.814730 5.006271 19 H 3.823790 3.302530 4.369174 5.603261 5.911198 20 C 2.139818 2.794958 3.770920 4.121998 3.728880 21 H 2.574921 3.567935 4.459957 4.495217 3.792610 22 C 2.667818 3.014609 4.265382 5.006294 4.814732 23 H 3.302594 3.823819 5.185066 5.911225 5.603265 6 7 8 9 10 6 C 0.000000 7 H 2.180793 0.000000 8 H 3.473022 2.492911 0.000000 9 H 3.497600 5.007394 4.332213 0.000000 10 H 2.195413 4.332212 5.007388 2.529531 0.000000 11 O 4.144616 4.503089 2.630654 2.574762 4.492558 12 O 1.214288 2.630655 4.503088 4.492557 2.574758 13 C 3.109982 3.410717 3.410738 4.298533 4.298532 14 H 2.719147 3.698364 3.698382 3.393826 3.393824 15 H 4.080129 4.404488 4.404487 5.066526 5.066548 16 C 3.770852 3.425136 2.441449 4.499275 5.108742 17 H 4.459953 4.287878 2.738135 4.348524 5.473411 18 C 4.265333 3.184183 2.573240 5.699911 6.004850 19 H 5.185009 3.840754 2.849784 6.444177 6.946584 20 C 2.726734 2.441510 3.425241 5.108785 4.499300 21 H 2.662734 2.738151 4.287928 5.473386 4.348477 22 C 3.749354 2.573228 3.184271 6.004876 5.699902 23 H 4.369165 2.849791 3.840855 6.946614 6.444166 11 12 13 14 15 11 O 0.000000 12 O 5.358180 0.000000 13 C 3.835834 3.835819 0.000000 14 H 3.516690 3.516670 1.098376 0.000000 15 H 4.654541 4.654572 1.112108 1.759256 0.000000 16 C 3.120383 4.705392 1.519942 2.230230 2.171271 17 H 2.622287 5.502724 2.289317 2.693995 2.738655 18 C 4.189584 5.011298 2.358170 3.316057 2.855323 19 H 4.597076 5.948434 3.394215 4.325348 3.797293 20 C 4.705463 3.120400 1.519932 2.230223 2.171264 21 H 5.502738 2.622242 2.289316 2.693965 2.738715 22 C 5.011362 4.189546 2.358168 3.316053 2.855328 23 H 5.948506 4.597038 3.394215 4.325342 3.797305 16 17 18 19 20 16 C 0.000000 17 H 1.078224 0.000000 18 C 1.409568 2.225041 0.000000 19 H 2.216442 2.678340 1.076485 0.000000 20 C 2.315003 3.357707 2.292067 3.327144 0.000000 21 H 3.357700 4.367859 3.333815 4.334845 1.078220 22 C 2.292075 3.333818 1.411109 2.216304 1.409559 23 H 3.327151 4.334847 2.216303 2.659739 2.216436 21 22 23 21 H 0.000000 22 C 2.225043 0.000000 23 H 2.678348 1.076486 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 0.055662 -0.698282 -0.928197 2 6 0 0.055675 0.698307 -0.928160 3 6 0 1.136827 1.465334 -0.253911 4 6 0 2.231258 0.666506 0.393366 5 6 0 2.231211 -0.666654 0.393354 6 6 0 1.136719 -1.465393 -0.253940 7 1 0 -0.464057 -1.246421 -1.718667 8 1 0 -0.463950 1.246490 -1.718671 9 1 0 3.021200 1.264659 0.854551 10 1 0 3.021108 -1.264872 0.854530 11 8 0 1.160548 2.679058 -0.225656 12 8 0 1.160345 -2.679122 -0.225673 13 6 0 -1.050528 0.000036 1.401491 14 1 0 -0.003284 -0.000007 1.732715 15 1 0 -1.656622 0.000094 2.333925 16 6 0 -1.463358 1.157540 0.507075 17 1 0 -1.227443 2.183966 0.738075 18 6 0 -2.534587 0.705618 -0.289867 19 1 0 -3.185493 1.329948 -0.877535 20 6 0 -1.463476 -1.157463 0.507140 21 1 0 -1.227551 -2.183892 0.738098 22 6 0 -2.534646 -0.705491 -0.289836 23 1 0 -3.185596 -1.329791 -0.877487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1358720 0.9441190 0.6128340 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.6457608251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\pm6optfreqboth.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000099 -0.000014 0.002014 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.485271848907E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 1.0012 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 0.000004111 0.000039884 -0.000010350 2 6 0.000011931 -0.000036093 -0.000012615 3 6 -0.000003965 0.000003276 0.000003240 4 6 -0.000000011 -0.000003433 -0.000001029 5 6 0.000000062 0.000003207 -0.000001024 6 6 0.000000116 -0.000005087 0.000004708 7 1 -0.000002332 0.000000880 0.000004470 8 1 -0.000002680 -0.000001468 0.000006886 9 1 0.000000094 0.000000117 0.000000407 10 1 0.000000128 -0.000000089 0.000000355 11 8 0.000000115 -0.000004474 -0.000000640 12 8 0.000000042 0.000005260 -0.000000719 13 6 0.000000714 0.000001106 -0.000009686 14 1 -0.000001426 -0.000000226 0.000000097 15 1 -0.000000854 0.000000121 -0.000001346 16 6 -0.000024092 0.000003314 0.000002994 17 1 0.000003773 -0.000005801 -0.000005063 18 6 0.000016677 0.000014798 0.000010306 19 1 0.000001252 -0.000000714 0.000000703 20 6 -0.000022274 -0.000005440 0.000000898 21 1 0.000001616 0.000004375 -0.000002744 22 6 0.000015824 -0.000014217 0.000009272 23 1 0.000001180 0.000000705 0.000000882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039884 RMS 0.000009354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030870 RMS 0.000003965 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 --- -0.08688 0.00143 0.00185 0.00360 0.00671 Eigenvalues --- 0.01042 0.01090 0.01478 0.01539 0.01629 Eigenvalues --- 0.02041 0.02151 0.02465 0.02720 0.02905 Eigenvalues --- 0.03012 0.03068 0.03217 0.03333 0.03686 Eigenvalues --- 0.03872 0.04280 0.04696 0.04751 0.04962 Eigenvalues --- 0.05491 0.06570 0.06804 0.07298 0.07650 Eigenvalues --- 0.09196 0.09440 0.10183 0.10325 0.11860 Eigenvalues --- 0.13106 0.13276 0.13727 0.14621 0.16802 Eigenvalues --- 0.22652 0.24780 0.25323 0.25346 0.25926 Eigenvalues --- 0.26269 0.26739 0.26975 0.27061 0.27591 Eigenvalues --- 0.29111 0.30607 0.31853 0.33553 0.35045 Eigenvalues --- 0.36585 0.39163 0.39602 0.45739 0.57327 Eigenvalues --- 0.71423 0.87265 0.87594 Eigenvectors required to have negative eigenvalues: R4 R7 R1 R24 R20 1 0.59683 0.59500 -0.16898 -0.16197 -0.15860 R22 D4 D2 D60 D69 1 0.15285 -0.11017 0.10984 -0.10495 0.10487 RFO step: Lambda0=6.785537153D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63917 -0.00003 0.00000 -0.00003 -0.00003 2.63914 R2 2.81040 0.00000 0.00000 0.00003 0.00003 2.81043 R3 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R4 4.04367 0.00001 0.00000 -0.00032 -0.00032 4.04335 R5 2.81044 0.00000 0.00000 -0.00001 -0.00001 2.81043 R6 2.06614 0.00000 0.00000 -0.00001 -0.00001 2.06613 R7 4.04342 0.00001 0.00000 -0.00006 -0.00006 4.04336 R8 2.83766 0.00000 0.00000 0.00000 0.00000 2.83766 R9 2.29467 0.00000 0.00000 0.00000 0.00000 2.29466 R10 2.51931 -0.00001 0.00000 -0.00001 -0.00001 2.51930 R11 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R12 2.83767 0.00000 0.00000 -0.00001 -0.00001 2.83766 R13 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R14 2.29467 -0.00001 0.00000 -0.00001 -0.00001 2.29466 R15 2.07563 0.00000 0.00000 -0.00001 -0.00001 2.07562 R16 2.10158 0.00000 0.00000 0.00000 0.00000 2.10158 R17 2.87227 0.00000 0.00000 -0.00001 -0.00001 2.87227 R18 2.87225 0.00000 0.00000 0.00002 0.00002 2.87227 R19 2.03755 -0.00001 0.00000 -0.00002 -0.00002 2.03753 R20 2.66370 -0.00002 0.00000 -0.00001 -0.00001 2.66369 R21 2.03426 0.00000 0.00000 0.00000 0.00000 2.03426 R22 2.66661 0.00001 0.00000 -0.00001 -0.00001 2.66660 R23 2.03754 0.00000 0.00000 -0.00001 -0.00001 2.03753 R24 2.66368 -0.00002 0.00000 0.00001 0.00001 2.66369 R25 2.03426 0.00000 0.00000 0.00000 0.00000 2.03426 A1 2.11273 0.00000 0.00000 -0.00002 -0.00002 2.11271 A2 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A3 1.78706 0.00000 0.00000 0.00005 0.00005 1.78710 A4 1.99843 0.00000 0.00000 -0.00002 -0.00002 1.99841 A5 1.67223 0.00000 0.00000 0.00004 0.00004 1.67227 A6 1.61072 0.00000 0.00000 0.00001 0.00001 1.61073 A7 2.11269 0.00000 0.00000 0.00002 0.00002 2.11271 A8 2.09596 0.00000 0.00000 0.00001 0.00001 2.09597 A9 1.78712 0.00000 0.00000 -0.00002 -0.00002 1.78710 A10 1.99841 0.00000 0.00000 0.00000 0.00000 1.99841 A11 1.67227 0.00000 0.00000 -0.00001 -0.00001 1.67226 A12 1.61077 0.00000 0.00000 -0.00005 -0.00005 1.61072 A13 2.03856 0.00000 0.00000 0.00000 0.00000 2.03856 A14 2.14154 0.00000 0.00000 0.00000 0.00000 2.14154 A15 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A16 2.13169 0.00000 0.00000 0.00000 0.00000 2.13169 A17 2.00152 0.00000 0.00000 0.00000 0.00000 2.00152 A18 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A19 2.13169 0.00000 0.00000 0.00000 0.00000 2.13169 A20 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A21 2.00152 0.00000 0.00000 0.00000 0.00000 2.00152 A22 2.03855 0.00000 0.00000 0.00000 0.00000 2.03856 A23 2.14155 0.00000 0.00000 -0.00001 -0.00001 2.14154 A24 2.10302 0.00000 0.00000 0.00001 0.00001 2.10303 A25 1.84085 0.00000 0.00000 0.00001 0.00001 1.84086 A26 2.02244 0.00000 0.00000 0.00001 0.00001 2.02245 A27 2.02245 0.00000 0.00000 0.00000 0.00000 2.02245 A28 1.92337 0.00000 0.00000 -0.00001 -0.00001 1.92337 A29 1.92338 0.00000 0.00000 -0.00001 -0.00001 1.92337 A30 1.73139 0.00000 0.00000 0.00000 0.00000 1.73139 A31 1.60925 0.00000 0.00000 -0.00001 -0.00001 1.60924 A32 1.76470 0.00000 0.00000 -0.00007 -0.00007 1.76463 A33 1.66240 0.00000 0.00000 0.00000 0.00000 1.66240 A34 2.14059 0.00000 0.00000 0.00002 0.00002 2.14061 A35 1.87021 0.00000 0.00000 -0.00002 -0.00002 1.87019 A36 2.20510 0.00000 0.00000 0.00003 0.00003 2.20513 A37 2.19226 0.00000 0.00000 0.00000 0.00000 2.19226 A38 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A39 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A40 1.60920 0.00000 0.00000 0.00004 0.00004 1.60924 A41 1.76463 0.00000 0.00000 0.00001 0.00001 1.76464 A42 1.66236 0.00000 0.00000 0.00005 0.00005 1.66241 A43 2.14061 0.00000 0.00000 0.00000 0.00000 2.14061 A44 1.87022 0.00000 0.00000 -0.00004 -0.00004 1.87018 A45 2.20513 0.00000 0.00000 0.00000 0.00000 2.20513 A46 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A47 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A48 2.19226 0.00000 0.00000 -0.00001 -0.00001 2.19226 D1 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D2 2.70998 0.00000 0.00000 0.00001 0.00001 2.70999 D3 -1.82688 0.00000 0.00000 -0.00006 -0.00006 -1.82694 D4 -2.71003 0.00000 0.00000 0.00005 0.00005 -2.70998 D5 -0.00012 0.00000 0.00000 0.00013 0.00013 0.00001 D6 1.74621 0.00000 0.00000 0.00006 0.00006 1.74627 D7 1.82694 0.00000 0.00000 0.00000 0.00000 1.82694 D8 -1.74634 0.00000 0.00000 0.00008 0.00008 -1.74626 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 -0.02240 0.00000 0.00000 0.00005 0.00005 -0.02235 D11 3.13034 0.00000 0.00000 0.00005 0.00005 3.13039 D12 2.71021 0.00000 0.00000 -0.00006 -0.00006 2.71015 D13 -0.42025 0.00000 0.00000 -0.00006 -0.00006 -0.42030 D14 -1.91158 0.00000 0.00000 -0.00003 -0.00003 -1.91161 D15 1.24115 0.00000 0.00000 -0.00002 -0.00002 1.24112 D16 -0.66203 0.00000 0.00000 0.00000 0.00000 -0.66203 D17 -2.82447 0.00000 0.00000 -0.00001 -0.00001 -2.82448 D18 1.21341 0.00000 0.00000 -0.00003 -0.00003 1.21338 D19 1.49494 0.00000 0.00000 0.00001 0.00001 1.49495 D20 -0.66750 0.00000 0.00000 0.00000 0.00000 -0.66750 D21 -2.91280 0.00000 0.00000 -0.00002 -0.00002 -2.91282 D22 -2.78262 0.00000 0.00000 -0.00001 -0.00001 -2.78262 D23 1.33813 0.00000 0.00000 -0.00002 -0.00002 1.33812 D24 -0.90717 0.00000 0.00000 -0.00004 -0.00004 -0.90721 D25 0.02230 0.00000 0.00000 0.00006 0.00006 0.02236 D26 -3.13043 0.00000 0.00000 0.00005 0.00005 -3.13038 D27 -2.71013 0.00000 0.00000 -0.00002 -0.00002 -2.71016 D28 0.42032 0.00000 0.00000 -0.00002 -0.00002 0.42029 D29 1.91158 0.00000 0.00000 0.00004 0.00004 1.91161 D30 -1.24116 0.00000 0.00000 0.00003 0.00003 -1.24112 D31 0.66206 0.00000 0.00000 -0.00002 -0.00002 0.66203 D32 2.82449 0.00000 0.00000 -0.00002 -0.00002 2.82448 D33 -1.21338 0.00000 0.00000 0.00000 0.00000 -1.21338 D34 -1.49491 0.00000 0.00000 -0.00003 -0.00003 -1.49495 D35 0.66752 0.00000 0.00000 -0.00003 -0.00003 0.66750 D36 2.91283 0.00000 0.00000 -0.00001 -0.00001 2.91282 D37 2.78265 0.00000 0.00000 -0.00003 -0.00003 2.78262 D38 -1.33809 0.00000 0.00000 -0.00002 -0.00002 -1.33812 D39 0.90722 0.00000 0.00000 -0.00001 -0.00001 0.90721 D40 -0.02260 0.00000 0.00000 -0.00002 -0.00002 -0.02262 D41 3.11380 0.00000 0.00000 -0.00002 -0.00002 3.11379 D42 3.12988 0.00000 0.00000 -0.00002 -0.00002 3.12986 D43 -0.01691 0.00000 0.00000 -0.00001 -0.00001 -0.01692 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 3.13595 0.00000 0.00000 0.00000 0.00000 3.13596 D46 -3.13595 0.00000 0.00000 -0.00001 -0.00001 -3.13596 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 0.02262 0.00000 0.00000 -0.00001 -0.00001 0.02261 D49 -3.12985 0.00000 0.00000 -0.00002 -0.00002 -3.12986 D50 -3.11377 0.00000 0.00000 -0.00002 -0.00002 -3.11379 D51 0.01694 0.00000 0.00000 -0.00002 -0.00002 0.01692 D52 0.99254 0.00000 0.00000 0.00008 0.00008 0.99262 D53 -0.83472 0.00000 0.00000 0.00016 0.00016 -0.83456 D54 2.67123 0.00000 0.00000 0.00008 0.00008 2.67131 D55 3.08053 0.00000 0.00000 0.00009 0.00009 3.08062 D56 1.25327 0.00000 0.00000 0.00017 0.00017 1.25344 D57 -1.52396 0.00000 0.00000 0.00008 0.00008 -1.52388 D58 -1.18475 0.00000 0.00000 0.00007 0.00007 -1.18468 D59 -3.01201 0.00000 0.00000 0.00016 0.00016 -3.01186 D60 0.49394 0.00000 0.00000 0.00007 0.00007 0.49401 D61 -0.99259 0.00000 0.00000 -0.00003 -0.00003 -0.99262 D62 0.83456 0.00000 0.00000 0.00001 0.00001 0.83457 D63 -2.67122 0.00000 0.00000 -0.00009 -0.00009 -2.67131 D64 -3.08059 0.00000 0.00000 -0.00003 -0.00003 -3.08062 D65 -1.25344 0.00000 0.00000 0.00001 0.00001 -1.25343 D66 1.52397 0.00000 0.00000 -0.00009 -0.00009 1.52388 D67 1.18470 0.00000 0.00000 -0.00002 -0.00002 1.18468 D68 3.01185 0.00000 0.00000 0.00002 0.00002 3.01187 D69 -0.49393 0.00000 0.00000 -0.00008 -0.00008 -0.49401 D70 -1.73745 0.00000 0.00000 -0.00004 -0.00004 -1.73749 D71 1.30923 0.00000 0.00000 -0.00005 -0.00005 1.30919 D72 2.90612 0.00000 0.00000 -0.00003 -0.00003 2.90609 D73 -0.33038 0.00000 0.00000 -0.00003 -0.00003 -0.33041 D74 0.14624 0.00000 0.00000 -0.00012 -0.00012 0.14612 D75 -3.09026 0.00000 0.00000 -0.00012 -0.00012 -3.09039 D76 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D77 -3.04686 0.00000 0.00000 -0.00001 -0.00001 -3.04687 D78 3.04689 0.00000 0.00000 -0.00002 -0.00002 3.04687 D79 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D80 -1.30919 0.00000 0.00000 0.00001 0.00001 -1.30919 D81 1.73749 0.00000 0.00000 0.00000 0.00000 1.73749 D82 0.33035 0.00000 0.00000 0.00006 0.00006 0.33041 D83 -2.90615 0.00000 0.00000 0.00005 0.00005 -2.90609 D84 3.09041 0.00000 0.00000 -0.00004 -0.00004 3.09037 D85 -0.14609 0.00000 0.00000 -0.00005 -0.00005 -0.14614 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000179 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-1.263747D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3966 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4872 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,20) 2.1398 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4872 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0934 -DE/DX = 0.0 ! ! R7 R(2,16) 2.1397 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5016 -DE/DX = 0.0 ! ! R9 R(3,11) 1.2143 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3332 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0929 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5016 -DE/DX = 0.0 ! ! R13 R(5,10) 1.0929 -DE/DX = 0.0 ! ! R14 R(6,12) 1.2143 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0984 -DE/DX = 0.0 ! ! R16 R(13,15) 1.1121 -DE/DX = 0.0 ! ! R17 R(13,16) 1.5199 -DE/DX = 0.0 ! ! R18 R(13,20) 1.5199 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0782 -DE/DX = 0.0 ! ! R20 R(16,18) 1.4096 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0765 -DE/DX = 0.0 ! ! R22 R(18,22) 1.4111 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0782 -DE/DX = 0.0 ! ! R24 R(20,22) 1.4096 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0765 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.0503 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0903 -DE/DX = 0.0 ! ! A3 A(2,1,20) 102.3907 -DE/DX = 0.0 ! ! A4 A(6,1,7) 114.5015 -DE/DX = 0.0 ! ! A5 A(6,1,20) 95.8117 -DE/DX = 0.0 ! ! A6 A(7,1,20) 92.2872 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.0485 -DE/DX = 0.0 ! ! A8 A(1,2,8) 120.0896 -DE/DX = 0.0 ! ! A9 A(1,2,16) 102.3943 -DE/DX = 0.0 ! ! A10 A(3,2,8) 114.5003 -DE/DX = 0.0 ! ! A11 A(3,2,16) 95.814 -DE/DX = 0.0 ! ! A12 A(8,2,16) 92.2905 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.8008 -DE/DX = 0.0 ! ! A14 A(2,3,11) 122.7011 -DE/DX = 0.0 ! ! A15 A(4,3,11) 120.495 -DE/DX = 0.0 ! ! A16 A(3,4,5) 122.137 -DE/DX = 0.0 ! ! A17 A(3,4,9) 114.6786 -DE/DX = 0.0 ! ! A18 A(5,4,9) 123.1837 -DE/DX = 0.0 ! ! A19 A(4,5,6) 122.137 -DE/DX = 0.0 ! ! A20 A(4,5,10) 123.1837 -DE/DX = 0.0 ! ! A21 A(6,5,10) 114.6786 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.8006 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.702 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.4944 -DE/DX = 0.0 ! ! A25 A(14,13,15) 105.4732 -DE/DX = 0.0 ! ! A26 A(14,13,16) 115.8774 -DE/DX = 0.0 ! ! A27 A(14,13,20) 115.8777 -DE/DX = 0.0 ! ! A28 A(15,13,16) 110.2012 -DE/DX = 0.0 ! ! A29 A(15,13,20) 110.2014 -DE/DX = 0.0 ! ! A30 A(16,13,20) 99.2013 -DE/DX = 0.0 ! ! A31 A(2,16,13) 92.2033 -DE/DX = 0.0 ! ! A32 A(2,16,17) 101.1097 -DE/DX = 0.0 ! ! A33 A(2,16,18) 95.2486 -DE/DX = 0.0 ! ! A34 A(13,16,17) 122.6469 -DE/DX = 0.0 ! ! A35 A(13,16,18) 107.1549 -DE/DX = 0.0 ! ! A36 A(17,16,18) 126.343 -DE/DX = 0.0 ! ! A37 A(16,18,19) 125.6073 -DE/DX = 0.0 ! ! A38 A(16,18,22) 108.701 -DE/DX = 0.0 ! ! A39 A(19,18,22) 125.4476 -DE/DX = 0.0 ! ! A40 A(1,20,13) 92.2003 -DE/DX = 0.0 ! ! A41 A(1,20,21) 101.1059 -DE/DX = 0.0 ! ! A42 A(1,20,22) 95.2462 -DE/DX = 0.0 ! ! A43 A(13,20,21) 122.6482 -DE/DX = 0.0 ! ! A44 A(13,20,22) 107.1558 -DE/DX = 0.0 ! ! A45 A(21,20,22) 126.3445 -DE/DX = 0.0 ! ! A46 A(18,22,20) 108.701 -DE/DX = 0.0 ! ! A47 A(18,22,23) 125.4474 -DE/DX = 0.0 ! ! A48 A(20,22,23) 125.6075 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0038 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 155.2703 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -104.6726 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -155.2731 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.0066 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 100.0505 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 104.6757 -DE/DX = 0.0 ! ! D8 D(20,1,2,8) -100.0578 -DE/DX = 0.0 ! ! D9 D(20,1,2,16) -0.0007 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -1.2832 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 179.355 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 155.2835 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -24.0783 -DE/DX = 0.0 ! ! D14 D(20,1,6,5) -109.5256 -DE/DX = 0.0 ! ! D15 D(20,1,6,12) 71.1125 -DE/DX = 0.0 ! ! D16 D(2,1,20,13) -37.9317 -DE/DX = 0.0 ! ! D17 D(2,1,20,21) -161.8302 -DE/DX = 0.0 ! ! D18 D(2,1,20,22) 69.5233 -DE/DX = 0.0 ! ! D19 D(6,1,20,13) 85.6538 -DE/DX = 0.0 ! ! D20 D(6,1,20,21) -38.2447 -DE/DX = 0.0 ! ! D21 D(6,1,20,22) -166.8912 -DE/DX = 0.0 ! ! D22 D(7,1,20,13) -159.4322 -DE/DX = 0.0 ! ! D23 D(7,1,20,21) 76.6694 -DE/DX = 0.0 ! ! D24 D(7,1,20,22) -51.9771 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 1.2777 -DE/DX = 0.0 ! ! D26 D(1,2,3,11) -179.3607 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -155.2793 -DE/DX = 0.0 ! ! D28 D(8,2,3,11) 24.0824 -DE/DX = 0.0 ! ! D29 D(16,2,3,4) 109.5254 -DE/DX = 0.0 ! ! D30 D(16,2,3,11) -71.113 -DE/DX = 0.0 ! ! D31 D(1,2,16,13) 37.933 -DE/DX = 0.0 ! ! D32 D(1,2,16,17) 161.8316 -DE/DX = 0.0 ! ! D33 D(1,2,16,18) -69.5216 -DE/DX = 0.0 ! ! D34 D(3,2,16,13) -85.6523 -DE/DX = 0.0 ! ! D35 D(3,2,16,17) 38.2463 -DE/DX = 0.0 ! ! D36 D(3,2,16,18) 166.8931 -DE/DX = 0.0 ! ! D37 D(8,2,16,13) 159.4343 -DE/DX = 0.0 ! ! D38 D(8,2,16,17) -76.6671 -DE/DX = 0.0 ! ! D39 D(8,2,16,18) 51.9796 -DE/DX = 0.0 ! ! D40 D(2,3,4,5) -1.2947 -DE/DX = 0.0 ! ! D41 D(2,3,4,9) 178.4077 -DE/DX = 0.0 ! ! D42 D(11,3,4,5) 179.3287 -DE/DX = 0.0 ! ! D43 D(11,3,4,9) -0.9689 -DE/DX = 0.0 ! ! D44 D(3,4,5,6) 0.0001 -DE/DX = 0.0 ! ! D45 D(3,4,5,10) 179.677 -DE/DX = 0.0 ! ! D46 D(9,4,5,6) -179.6768 -DE/DX = 0.0 ! ! D47 D(9,4,5,10) 0.0001 -DE/DX = 0.0 ! ! D48 D(4,5,6,1) 1.2963 -DE/DX = 0.0 ! ! D49 D(4,5,6,12) -179.327 -DE/DX = 0.0 ! ! D50 D(10,5,6,1) -178.4061 -DE/DX = 0.0 ! ! D51 D(10,5,6,12) 0.9707 -DE/DX = 0.0 ! ! D52 D(14,13,16,2) 56.8684 -DE/DX = 0.0 ! ! D53 D(14,13,16,17) -47.8259 -DE/DX = 0.0 ! ! D54 D(14,13,16,18) 153.0502 -DE/DX = 0.0 ! ! D55 D(15,13,16,2) 176.5015 -DE/DX = 0.0 ! ! D56 D(15,13,16,17) 71.8071 -DE/DX = 0.0 ! ! D57 D(15,13,16,18) -87.3167 -DE/DX = 0.0 ! ! D58 D(20,13,16,2) -67.8814 -DE/DX = 0.0 ! ! D59 D(20,13,16,17) -172.5757 -DE/DX = 0.0 ! ! D60 D(20,13,16,18) 28.3004 -DE/DX = 0.0 ! ! D61 D(14,13,20,1) -56.8712 -DE/DX = 0.0 ! ! D62 D(14,13,20,21) 47.8167 -DE/DX = 0.0 ! ! D63 D(14,13,20,22) -153.0496 -DE/DX = 0.0 ! ! D64 D(15,13,20,1) -176.5046 -DE/DX = 0.0 ! ! D65 D(15,13,20,21) -71.8167 -DE/DX = 0.0 ! ! D66 D(15,13,20,22) 87.317 -DE/DX = 0.0 ! ! D67 D(16,13,20,1) 67.8784 -DE/DX = 0.0 ! ! D68 D(16,13,20,21) 172.5663 -DE/DX = 0.0 ! ! D69 D(16,13,20,22) -28.3 -DE/DX = 0.0 ! ! D70 D(2,16,18,19) -99.5485 -DE/DX = 0.0 ! ! D71 D(2,16,18,22) 75.0135 -DE/DX = 0.0 ! ! D72 D(13,16,18,19) 166.5086 -DE/DX = 0.0 ! ! D73 D(13,16,18,22) -18.9293 -DE/DX = 0.0 ! ! D74 D(17,16,18,19) 8.379 -DE/DX = 0.0 ! ! D75 D(17,16,18,22) -177.059 -DE/DX = 0.0 ! ! D76 D(16,18,22,20) 0.0011 -DE/DX = 0.0 ! ! D77 D(16,18,22,23) -174.572 -DE/DX = 0.0 ! ! D78 D(19,18,22,20) 174.5739 -DE/DX = 0.0 ! ! D79 D(19,18,22,23) 0.0009 -DE/DX = 0.0 ! ! D80 D(1,20,22,18) -75.0112 -DE/DX = 0.0 ! ! D81 D(1,20,22,23) 99.551 -DE/DX = 0.0 ! ! D82 D(13,20,22,18) 18.9279 -DE/DX = 0.0 ! ! D83 D(13,20,22,23) -166.5099 -DE/DX = 0.0 ! ! D84 D(21,20,22,18) 177.0677 -DE/DX = 0.0 ! ! D85 D(21,20,22,23) -8.3701 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093465 0.782419 -0.011257 2 6 0 -1.115258 2.178837 -0.010357 3 6 0 -0.046545 2.962228 0.664907 4 6 0 1.059908 2.180181 1.312237 5 6 0 1.080675 0.847182 1.311402 6 6 0 -0.000894 0.031858 0.663066 7 1 0 -1.604175 0.226726 -0.802325 8 1 0 -1.642991 2.719335 -0.800789 9 1 0 1.840188 2.790305 1.774187 10 1 0 1.879590 0.261082 1.772603 11 8 0 -0.041791 4.176157 0.693924 12 8 0 0.041666 -1.181371 0.690596 13 6 0 -2.211567 1.461923 2.318308 14 1 0 -1.164613 1.478023 2.650056 15 1 0 -2.818045 1.451934 3.250439 16 6 0 -2.641980 2.613400 1.424401 17 1 0 -2.422233 3.643239 1.656153 18 6 0 -3.705631 2.145306 0.626644 19 1 0 -4.365917 2.759765 0.039037 20 6 0 -2.605953 0.298677 1.423036 21 1 0 -2.354144 -0.724088 1.653478 22 6 0 -3.683658 0.734369 0.625803 23 1 0 -4.324493 0.100349 0.037441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396589 0.000000 3 C 2.510938 1.487222 0.000000 4 C 2.888320 2.545703 1.501623 0.000000 5 C 2.545684 2.888334 2.482338 1.333161 0.000000 6 C 1.487200 2.510941 2.930727 2.482341 1.501628 7 H 1.093347 2.162635 3.473032 3.922334 3.472928 8 H 2.162633 1.093354 2.180803 3.472928 3.922329 9 H 3.978158 3.506159 2.195409 1.092925 2.136997 10 H 3.506139 3.978171 3.497596 2.136997 1.092925 11 O 3.622259 2.374369 1.214285 2.362197 3.566971 12 O 2.374361 3.622266 4.144618 3.566972 2.362196 13 C 2.671844 2.671805 3.109980 3.497231 3.497231 14 H 2.751638 2.751613 2.719146 2.689103 2.689102 15 H 3.749812 3.749755 4.080096 4.396077 4.396090 16 C 2.794907 2.139686 2.726683 3.728838 4.121948 17 H 3.567937 2.574862 2.662750 3.792641 4.495237 18 C 3.014596 2.667758 3.749366 4.814730 5.006271 19 H 3.823790 3.302530 4.369174 5.603261 5.911198 20 C 2.139818 2.794958 3.770920 4.121998 3.728880 21 H 2.574921 3.567935 4.459957 4.495217 3.792610 22 C 2.667818 3.014609 4.265382 5.006294 4.814732 23 H 3.302594 3.823819 5.185066 5.911225 5.603265 6 7 8 9 10 6 C 0.000000 7 H 2.180793 0.000000 8 H 3.473022 2.492911 0.000000 9 H 3.497600 5.007394 4.332213 0.000000 10 H 2.195413 4.332212 5.007388 2.529531 0.000000 11 O 4.144616 4.503089 2.630654 2.574762 4.492558 12 O 1.214288 2.630655 4.503088 4.492557 2.574758 13 C 3.109982 3.410717 3.410738 4.298533 4.298532 14 H 2.719147 3.698364 3.698382 3.393826 3.393824 15 H 4.080129 4.404488 4.404487 5.066526 5.066548 16 C 3.770852 3.425136 2.441449 4.499275 5.108742 17 H 4.459953 4.287878 2.738135 4.348524 5.473411 18 C 4.265333 3.184183 2.573240 5.699911 6.004850 19 H 5.185009 3.840754 2.849784 6.444177 6.946584 20 C 2.726734 2.441510 3.425241 5.108785 4.499300 21 H 2.662734 2.738151 4.287928 5.473386 4.348477 22 C 3.749354 2.573228 3.184271 6.004876 5.699902 23 H 4.369165 2.849791 3.840855 6.946614 6.444166 11 12 13 14 15 11 O 0.000000 12 O 5.358180 0.000000 13 C 3.835834 3.835819 0.000000 14 H 3.516690 3.516670 1.098376 0.000000 15 H 4.654541 4.654572 1.112108 1.759256 0.000000 16 C 3.120383 4.705392 1.519942 2.230230 2.171271 17 H 2.622287 5.502724 2.289317 2.693995 2.738655 18 C 4.189584 5.011298 2.358170 3.316057 2.855323 19 H 4.597076 5.948434 3.394215 4.325348 3.797293 20 C 4.705463 3.120400 1.519932 2.230223 2.171264 21 H 5.502738 2.622242 2.289316 2.693965 2.738715 22 C 5.011362 4.189546 2.358168 3.316053 2.855328 23 H 5.948506 4.597038 3.394215 4.325342 3.797305 16 17 18 19 20 16 C 0.000000 17 H 1.078224 0.000000 18 C 1.409568 2.225041 0.000000 19 H 2.216442 2.678340 1.076485 0.000000 20 C 2.315003 3.357707 2.292067 3.327144 0.000000 21 H 3.357700 4.367859 3.333815 4.334845 1.078220 22 C 2.292075 3.333818 1.411109 2.216304 1.409559 23 H 3.327151 4.334847 2.216303 2.659739 2.216436 21 22 23 21 H 0.000000 22 C 2.225043 0.000000 23 H 2.678348 1.076486 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 0.055662 -0.698282 -0.928197 2 6 0 0.055675 0.698307 -0.928160 3 6 0 1.136827 1.465334 -0.253911 4 6 0 2.231258 0.666506 0.393366 5 6 0 2.231211 -0.666654 0.393354 6 6 0 1.136719 -1.465393 -0.253940 7 1 0 -0.464057 -1.246421 -1.718667 8 1 0 -0.463950 1.246490 -1.718671 9 1 0 3.021200 1.264659 0.854551 10 1 0 3.021108 -1.264872 0.854530 11 8 0 1.160548 2.679058 -0.225656 12 8 0 1.160345 -2.679122 -0.225673 13 6 0 -1.050528 0.000036 1.401491 14 1 0 -0.003284 -0.000007 1.732715 15 1 0 -1.656622 0.000094 2.333925 16 6 0 -1.463358 1.157540 0.507075 17 1 0 -1.227443 2.183966 0.738075 18 6 0 -2.534587 0.705618 -0.289867 19 1 0 -3.185493 1.329948 -0.877535 20 6 0 -1.463476 -1.157463 0.507140 21 1 0 -1.227551 -2.183892 0.738098 22 6 0 -2.534646 -0.705491 -0.289836 23 1 0 -3.185596 -1.329791 -0.877487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1358720 0.9441190 0.6128340 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17854 -1.17771 -1.14758 -1.07606 -0.97691 Alpha occ. eigenvalues -- -0.92814 -0.92757 -0.88869 -0.80574 -0.78190 Alpha occ. eigenvalues -- -0.73767 -0.70103 -0.66024 -0.63176 -0.62403 Alpha occ. eigenvalues -- -0.61736 -0.60449 -0.55874 -0.54741 -0.54296 Alpha occ. eigenvalues -- -0.52786 -0.50977 -0.50767 -0.50258 -0.50008 Alpha occ. eigenvalues -- -0.49336 -0.48005 -0.44443 -0.42023 -0.39502 Alpha occ. eigenvalues -- -0.37773 -0.36213 -0.34968 Alpha virt. eigenvalues -- -0.06057 -0.01214 -0.00564 0.02403 0.04644 Alpha virt. eigenvalues -- 0.07010 0.09078 0.10821 0.11405 0.11865 Alpha virt. eigenvalues -- 0.12970 0.13599 0.14090 0.15173 0.16055 Alpha virt. eigenvalues -- 0.16685 0.17069 0.18145 0.18299 0.19247 Alpha virt. eigenvalues -- 0.19263 0.19983 0.20122 0.20207 0.20589 Alpha virt. eigenvalues -- 0.20947 0.21048 0.21273 0.21316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.271780 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.271692 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.479082 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.240907 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.240892 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.479072 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.820483 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.820491 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.817194 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.817196 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.471542 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.471555 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.322912 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.835788 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821929 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.050078 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.844809 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.171937 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.841924 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.050038 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.844808 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.171973 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.841920 Mulliken charges: 1 1 C -0.271780 2 C -0.271692 3 C 0.520918 4 C -0.240907 5 C -0.240892 6 C 0.520928 7 H 0.179517 8 H 0.179509 9 H 0.182806 10 H 0.182804 11 O -0.471542 12 O -0.471555 13 C -0.322912 14 H 0.164212 15 H 0.178071 16 C -0.050078 17 H 0.155191 18 C -0.171937 19 H 0.158076 20 C -0.050038 21 H 0.155192 22 C -0.171973 23 H 0.158080 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.092263 2 C -0.092183 3 C 0.520918 4 C -0.058101 5 C -0.058087 6 C 0.520928 11 O -0.471542 12 O -0.471555 13 C 0.019371 16 C 0.105114 18 C -0.013861 20 C 0.105155 22 C -0.013893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8049 Y= 0.0003 Z= 1.0903 Tot= 2.1087 N-N= 4.346457608251D+02 E-N=-7.838178693186D+02 KE=-4.140636492726D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FTS|RPM6|ZDO|C11H10O2|EFR114|03-Nov-201 6|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-1.0934652669,0.7824186172,-0. 0112572571|C,-1.1152577889,2.1788374412,-0.0103570431|C,-0.0465447117, 2.9622284393,0.6649067211|C,1.0599081019,2.1801809943,1.3122373806|C,1 .0806752865,0.8471823091,1.3114018637|C,-0.0008942925,0.031857754,0.66 30662014|H,-1.6041752053,0.226726484,-0.8023254925|H,-1.6429905729,2.7 193346496,-0.800789169|H,1.8401877206,2.7903054708,1.7741872448|H,1.87 95901311,0.2610815231,1.7726030319|O,-0.0417909777,4.1761573442,0.6939 23512|O,0.0416656304,-1.1813714522,0.6905955315|C,-2.2115670575,1.4619 227605,2.3183078898|H,-1.1646125783,1.4780231103,2.6500555689|H,-2.818 0451491,1.4519340717,3.2504388921|C,-2.6419800656,2.6133995106,1.42440 07693|H,-2.4222328259,3.6432392595,1.6561534258|C,-3.7056313934,2.1453 058595,0.6266442848|H,-4.365917212,2.7597650759,0.0390365839|C,-2.6059 526504,0.2986769887,1.4230361441|H,-2.3541440666,-0.7240878207,1.65347 78389|C,-3.68365784,0.7343685451,0.625803486|H,-4.3244929558,0.1003490 244,0.0374405912||Version=EM64W-G09RevD.01|State=1-A|HF=0.0485272|RMSD =9.873e-009|RMSF=9.354e-006|Dipole=-0.7102463,-0.0112527,0.4285823|PG= C01 [X(C11H10O2)]||@ ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 03 15:40:06 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\pm6optfreqboth.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0934652669,0.7824186172,-0.0112572571 C,0,-1.1152577889,2.1788374412,-0.0103570431 C,0,-0.0465447117,2.9622284393,0.6649067211 C,0,1.0599081019,2.1801809943,1.3122373806 C,0,1.0806752865,0.8471823091,1.3114018637 C,0,-0.0008942925,0.031857754,0.6630662014 H,0,-1.6041752053,0.226726484,-0.8023254925 H,0,-1.6429905729,2.7193346496,-0.800789169 H,0,1.8401877206,2.7903054708,1.7741872448 H,0,1.8795901311,0.2610815231,1.7726030319 O,0,-0.0417909777,4.1761573442,0.693923512 O,0,0.0416656304,-1.1813714522,0.6905955315 C,0,-2.2115670575,1.4619227605,2.3183078898 H,0,-1.1646125783,1.4780231103,2.6500555689 H,0,-2.8180451491,1.4519340717,3.2504388921 C,0,-2.6419800656,2.6133995106,1.4244007693 H,0,-2.4222328259,3.6432392595,1.6561534258 C,0,-3.7056313934,2.1453058595,0.6266442848 H,0,-4.365917212,2.7597650759,0.0390365839 C,0,-2.6059526504,0.2986769887,1.4230361441 H,0,-2.3541440666,-0.7240878207,1.6534778389 C,0,-3.68365784,0.7343685451,0.625803486 H,0,-4.3244929558,0.1003490244,0.0374405912 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3966 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4872 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0933 calculate D2E/DX2 analytically ! ! R4 R(1,20) 2.1398 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4872 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0934 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.1397 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5016 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.2143 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3332 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.0929 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5016 calculate D2E/DX2 analytically ! ! R13 R(5,10) 1.0929 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.2143 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0984 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.1121 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.5199 calculate D2E/DX2 analytically ! ! R18 R(13,20) 1.5199 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0782 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.4096 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0765 calculate D2E/DX2 analytically ! ! R22 R(18,22) 1.4111 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0782 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0765 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.0503 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0903 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 102.3907 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 114.5015 calculate D2E/DX2 analytically ! ! A5 A(6,1,20) 95.8117 calculate D2E/DX2 analytically ! ! A6 A(7,1,20) 92.2872 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.0485 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 120.0896 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 102.3943 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 114.5003 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 95.814 calculate D2E/DX2 analytically ! ! A12 A(8,2,16) 92.2905 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 116.8008 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 122.7011 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 120.495 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 122.137 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 114.6786 calculate D2E/DX2 analytically ! ! A18 A(5,4,9) 123.1837 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 122.137 calculate D2E/DX2 analytically ! ! A20 A(4,5,10) 123.1837 calculate D2E/DX2 analytically ! ! A21 A(6,5,10) 114.6786 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.8006 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 122.702 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.4944 calculate D2E/DX2 analytically ! ! A25 A(14,13,15) 105.4732 calculate D2E/DX2 analytically ! ! A26 A(14,13,16) 115.8774 calculate D2E/DX2 analytically ! ! A27 A(14,13,20) 115.8777 calculate D2E/DX2 analytically ! ! A28 A(15,13,16) 110.2012 calculate D2E/DX2 analytically ! ! A29 A(15,13,20) 110.2014 calculate D2E/DX2 analytically ! ! A30 A(16,13,20) 99.2013 calculate D2E/DX2 analytically ! ! A31 A(2,16,13) 92.2033 calculate D2E/DX2 analytically ! ! A32 A(2,16,17) 101.1097 calculate D2E/DX2 analytically ! ! A33 A(2,16,18) 95.2486 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 122.6469 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 107.1549 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 126.343 calculate D2E/DX2 analytically ! ! A37 A(16,18,19) 125.6073 calculate D2E/DX2 analytically ! ! A38 A(16,18,22) 108.701 calculate D2E/DX2 analytically ! ! A39 A(19,18,22) 125.4476 calculate D2E/DX2 analytically ! ! A40 A(1,20,13) 92.2003 calculate D2E/DX2 analytically ! ! A41 A(1,20,21) 101.1059 calculate D2E/DX2 analytically ! ! A42 A(1,20,22) 95.2462 calculate D2E/DX2 analytically ! ! A43 A(13,20,21) 122.6482 calculate D2E/DX2 analytically ! ! A44 A(13,20,22) 107.1558 calculate D2E/DX2 analytically ! ! A45 A(21,20,22) 126.3445 calculate D2E/DX2 analytically ! ! A46 A(18,22,20) 108.701 calculate D2E/DX2 analytically ! ! A47 A(18,22,23) 125.4474 calculate D2E/DX2 analytically ! ! A48 A(20,22,23) 125.6075 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0038 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 155.2703 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -104.6726 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -155.2731 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.0066 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 100.0505 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) 104.6757 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,8) -100.0578 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,16) -0.0007 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -1.2832 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 179.355 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) 155.2835 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) -24.0783 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,5) -109.5256 calculate D2E/DX2 analytically ! ! D15 D(20,1,6,12) 71.1125 calculate D2E/DX2 analytically ! ! D16 D(2,1,20,13) -37.9317 calculate D2E/DX2 analytically ! ! D17 D(2,1,20,21) -161.8302 calculate D2E/DX2 analytically ! ! D18 D(2,1,20,22) 69.5233 calculate D2E/DX2 analytically ! ! D19 D(6,1,20,13) 85.6538 calculate D2E/DX2 analytically ! ! D20 D(6,1,20,21) -38.2447 calculate D2E/DX2 analytically ! ! D21 D(6,1,20,22) -166.8912 calculate D2E/DX2 analytically ! ! D22 D(7,1,20,13) -159.4322 calculate D2E/DX2 analytically ! ! D23 D(7,1,20,21) 76.6694 calculate D2E/DX2 analytically ! ! D24 D(7,1,20,22) -51.9771 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 1.2777 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,11) -179.3607 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) -155.2793 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,11) 24.0824 calculate D2E/DX2 analytically ! ! D29 D(16,2,3,4) 109.5254 calculate D2E/DX2 analytically ! ! D30 D(16,2,3,11) -71.113 calculate D2E/DX2 analytically ! ! D31 D(1,2,16,13) 37.933 calculate D2E/DX2 analytically ! ! D32 D(1,2,16,17) 161.8316 calculate D2E/DX2 analytically ! ! D33 D(1,2,16,18) -69.5216 calculate D2E/DX2 analytically ! ! D34 D(3,2,16,13) -85.6523 calculate D2E/DX2 analytically ! ! D35 D(3,2,16,17) 38.2463 calculate D2E/DX2 analytically ! ! D36 D(3,2,16,18) 166.8931 calculate D2E/DX2 analytically ! ! D37 D(8,2,16,13) 159.4343 calculate D2E/DX2 analytically ! ! D38 D(8,2,16,17) -76.6671 calculate D2E/DX2 analytically ! ! D39 D(8,2,16,18) 51.9796 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,5) -1.2947 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,9) 178.4077 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,5) 179.3287 calculate D2E/DX2 analytically ! ! D43 D(11,3,4,9) -0.9689 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,6) 0.0001 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,10) 179.677 calculate D2E/DX2 analytically ! ! D46 D(9,4,5,6) -179.6768 calculate D2E/DX2 analytically ! ! D47 D(9,4,5,10) 0.0001 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,1) 1.2963 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,12) -179.327 calculate D2E/DX2 analytically ! ! D50 D(10,5,6,1) -178.4061 calculate D2E/DX2 analytically ! ! D51 D(10,5,6,12) 0.9707 calculate D2E/DX2 analytically ! ! D52 D(14,13,16,2) 56.8684 calculate D2E/DX2 analytically ! ! D53 D(14,13,16,17) -47.8259 calculate D2E/DX2 analytically ! ! D54 D(14,13,16,18) 153.0502 calculate D2E/DX2 analytically ! ! D55 D(15,13,16,2) 176.5015 calculate D2E/DX2 analytically ! ! D56 D(15,13,16,17) 71.8071 calculate D2E/DX2 analytically ! ! D57 D(15,13,16,18) -87.3167 calculate D2E/DX2 analytically ! ! D58 D(20,13,16,2) -67.8814 calculate D2E/DX2 analytically ! ! D59 D(20,13,16,17) -172.5757 calculate D2E/DX2 analytically ! ! D60 D(20,13,16,18) 28.3004 calculate D2E/DX2 analytically ! ! D61 D(14,13,20,1) -56.8712 calculate D2E/DX2 analytically ! ! D62 D(14,13,20,21) 47.8167 calculate D2E/DX2 analytically ! ! D63 D(14,13,20,22) -153.0496 calculate D2E/DX2 analytically ! ! D64 D(15,13,20,1) -176.5046 calculate D2E/DX2 analytically ! ! D65 D(15,13,20,21) -71.8167 calculate D2E/DX2 analytically ! ! D66 D(15,13,20,22) 87.317 calculate D2E/DX2 analytically ! ! D67 D(16,13,20,1) 67.8784 calculate D2E/DX2 analytically ! ! D68 D(16,13,20,21) 172.5663 calculate D2E/DX2 analytically ! ! D69 D(16,13,20,22) -28.3 calculate D2E/DX2 analytically ! ! D70 D(2,16,18,19) -99.5485 calculate D2E/DX2 analytically ! ! D71 D(2,16,18,22) 75.0135 calculate D2E/DX2 analytically ! ! D72 D(13,16,18,19) 166.5086 calculate D2E/DX2 analytically ! ! D73 D(13,16,18,22) -18.9293 calculate D2E/DX2 analytically ! ! D74 D(17,16,18,19) 8.379 calculate D2E/DX2 analytically ! ! D75 D(17,16,18,22) -177.059 calculate D2E/DX2 analytically ! ! D76 D(16,18,22,20) 0.0011 calculate D2E/DX2 analytically ! ! D77 D(16,18,22,23) -174.572 calculate D2E/DX2 analytically ! ! D78 D(19,18,22,20) 174.5739 calculate D2E/DX2 analytically ! ! D79 D(19,18,22,23) 0.0009 calculate D2E/DX2 analytically ! ! D80 D(1,20,22,18) -75.0112 calculate D2E/DX2 analytically ! ! D81 D(1,20,22,23) 99.551 calculate D2E/DX2 analytically ! ! D82 D(13,20,22,18) 18.9279 calculate D2E/DX2 analytically ! ! D83 D(13,20,22,23) -166.5099 calculate D2E/DX2 analytically ! ! D84 D(21,20,22,18) 177.0677 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,23) -8.3701 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 -1.093465 0.782419 -0.011257 2 6 0 -1.115258 2.178837 -0.010357 3 6 0 -0.046545 2.962228 0.664907 4 6 0 1.059908 2.180181 1.312237 5 6 0 1.080675 0.847182 1.311402 6 6 0 -0.000894 0.031858 0.663066 7 1 0 -1.604175 0.226726 -0.802325 8 1 0 -1.642991 2.719335 -0.800789 9 1 0 1.840188 2.790305 1.774187 10 1 0 1.879590 0.261082 1.772603 11 8 0 -0.041791 4.176157 0.693924 12 8 0 0.041666 -1.181371 0.690596 13 6 0 -2.211567 1.461923 2.318308 14 1 0 -1.164613 1.478023 2.650056 15 1 0 -2.818045 1.451934 3.250439 16 6 0 -2.641980 2.613400 1.424401 17 1 0 -2.422233 3.643239 1.656153 18 6 0 -3.705631 2.145306 0.626644 19 1 0 -4.365917 2.759765 0.039037 20 6 0 -2.605953 0.298677 1.423036 21 1 0 -2.354144 -0.724088 1.653478 22 6 0 -3.683658 0.734369 0.625803 23 1 0 -4.324493 0.100349 0.037441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396589 0.000000 3 C 2.510938 1.487222 0.000000 4 C 2.888320 2.545703 1.501623 0.000000 5 C 2.545684 2.888334 2.482338 1.333161 0.000000 6 C 1.487200 2.510941 2.930727 2.482341 1.501628 7 H 1.093347 2.162635 3.473032 3.922334 3.472928 8 H 2.162633 1.093354 2.180803 3.472928 3.922329 9 H 3.978158 3.506159 2.195409 1.092925 2.136997 10 H 3.506139 3.978171 3.497596 2.136997 1.092925 11 O 3.622259 2.374369 1.214285 2.362197 3.566971 12 O 2.374361 3.622266 4.144618 3.566972 2.362196 13 C 2.671844 2.671805 3.109980 3.497231 3.497231 14 H 2.751638 2.751613 2.719146 2.689103 2.689102 15 H 3.749812 3.749755 4.080096 4.396077 4.396090 16 C 2.794907 2.139686 2.726683 3.728838 4.121948 17 H 3.567937 2.574862 2.662750 3.792641 4.495237 18 C 3.014596 2.667758 3.749366 4.814730 5.006271 19 H 3.823790 3.302530 4.369174 5.603261 5.911198 20 C 2.139818 2.794958 3.770920 4.121998 3.728880 21 H 2.574921 3.567935 4.459957 4.495217 3.792610 22 C 2.667818 3.014609 4.265382 5.006294 4.814732 23 H 3.302594 3.823819 5.185066 5.911225 5.603265 6 7 8 9 10 6 C 0.000000 7 H 2.180793 0.000000 8 H 3.473022 2.492911 0.000000 9 H 3.497600 5.007394 4.332213 0.000000 10 H 2.195413 4.332212 5.007388 2.529531 0.000000 11 O 4.144616 4.503089 2.630654 2.574762 4.492558 12 O 1.214288 2.630655 4.503088 4.492557 2.574758 13 C 3.109982 3.410717 3.410738 4.298533 4.298532 14 H 2.719147 3.698364 3.698382 3.393826 3.393824 15 H 4.080129 4.404488 4.404487 5.066526 5.066548 16 C 3.770852 3.425136 2.441449 4.499275 5.108742 17 H 4.459953 4.287878 2.738135 4.348524 5.473411 18 C 4.265333 3.184183 2.573240 5.699911 6.004850 19 H 5.185009 3.840754 2.849784 6.444177 6.946584 20 C 2.726734 2.441510 3.425241 5.108785 4.499300 21 H 2.662734 2.738151 4.287928 5.473386 4.348477 22 C 3.749354 2.573228 3.184271 6.004876 5.699902 23 H 4.369165 2.849791 3.840855 6.946614 6.444166 11 12 13 14 15 11 O 0.000000 12 O 5.358180 0.000000 13 C 3.835834 3.835819 0.000000 14 H 3.516690 3.516670 1.098376 0.000000 15 H 4.654541 4.654572 1.112108 1.759256 0.000000 16 C 3.120383 4.705392 1.519942 2.230230 2.171271 17 H 2.622287 5.502724 2.289317 2.693995 2.738655 18 C 4.189584 5.011298 2.358170 3.316057 2.855323 19 H 4.597076 5.948434 3.394215 4.325348 3.797293 20 C 4.705463 3.120400 1.519932 2.230223 2.171264 21 H 5.502738 2.622242 2.289316 2.693965 2.738715 22 C 5.011362 4.189546 2.358168 3.316053 2.855328 23 H 5.948506 4.597038 3.394215 4.325342 3.797305 16 17 18 19 20 16 C 0.000000 17 H 1.078224 0.000000 18 C 1.409568 2.225041 0.000000 19 H 2.216442 2.678340 1.076485 0.000000 20 C 2.315003 3.357707 2.292067 3.327144 0.000000 21 H 3.357700 4.367859 3.333815 4.334845 1.078220 22 C 2.292075 3.333818 1.411109 2.216304 1.409559 23 H 3.327151 4.334847 2.216303 2.659739 2.216436 21 22 23 21 H 0.000000 22 C 2.225043 0.000000 23 H 2.678348 1.076486 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 0.055662 -0.698282 -0.928197 2 6 0 0.055675 0.698307 -0.928160 3 6 0 1.136827 1.465334 -0.253911 4 6 0 2.231258 0.666506 0.393366 5 6 0 2.231211 -0.666654 0.393354 6 6 0 1.136719 -1.465393 -0.253940 7 1 0 -0.464057 -1.246421 -1.718667 8 1 0 -0.463950 1.246490 -1.718671 9 1 0 3.021200 1.264659 0.854551 10 1 0 3.021108 -1.264872 0.854530 11 8 0 1.160548 2.679058 -0.225656 12 8 0 1.160345 -2.679122 -0.225673 13 6 0 -1.050528 0.000036 1.401491 14 1 0 -0.003284 -0.000007 1.732715 15 1 0 -1.656622 0.000094 2.333925 16 6 0 -1.463358 1.157540 0.507075 17 1 0 -1.227443 2.183966 0.738075 18 6 0 -2.534587 0.705618 -0.289867 19 1 0 -3.185493 1.329948 -0.877535 20 6 0 -1.463476 -1.157463 0.507140 21 1 0 -1.227551 -2.183892 0.738098 22 6 0 -2.534646 -0.705491 -0.289836 23 1 0 -3.185596 -1.329791 -0.877487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1358720 0.9441190 0.6128340 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.6457608251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\pm6optfreqboth.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.485271848946E-01 A.U. after 2 cycles NFock= 1 Conv=0.20D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.83D-01 Max=4.23D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.08D-02 Max=6.48D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.17D-02 Max=1.36D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=4.79D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.03D-04 Max=6.68D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=9.82D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.98D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=2.45D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 33 RMS=2.99D-07 Max=2.68D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=3.26D-08 Max=2.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.50D-09 Max=5.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 107.08 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17854 -1.17771 -1.14758 -1.07606 -0.97691 Alpha occ. eigenvalues -- -0.92814 -0.92757 -0.88869 -0.80574 -0.78190 Alpha occ. eigenvalues -- -0.73767 -0.70103 -0.66024 -0.63176 -0.62403 Alpha occ. eigenvalues -- -0.61736 -0.60449 -0.55874 -0.54741 -0.54296 Alpha occ. eigenvalues -- -0.52786 -0.50977 -0.50767 -0.50258 -0.50008 Alpha occ. eigenvalues -- -0.49336 -0.48005 -0.44443 -0.42023 -0.39502 Alpha occ. eigenvalues -- -0.37773 -0.36213 -0.34968 Alpha virt. eigenvalues -- -0.06057 -0.01214 -0.00564 0.02403 0.04644 Alpha virt. eigenvalues -- 0.07010 0.09078 0.10821 0.11405 0.11865 Alpha virt. eigenvalues -- 0.12970 0.13599 0.14090 0.15173 0.16055 Alpha virt. eigenvalues -- 0.16685 0.17069 0.18145 0.18299 0.19247 Alpha virt. eigenvalues -- 0.19263 0.19983 0.20122 0.20207 0.20589 Alpha virt. eigenvalues -- 0.20947 0.21048 0.21273 0.21316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.271780 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.271692 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.479082 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.240907 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.240892 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.479072 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.820483 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.820491 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.817194 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.817196 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.471542 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.471555 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.322912 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.835788 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821929 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.050078 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.844809 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.171937 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.841924 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.050038 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.844808 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.171973 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.841920 Mulliken charges: 1 1 C -0.271780 2 C -0.271692 3 C 0.520918 4 C -0.240907 5 C -0.240892 6 C 0.520928 7 H 0.179517 8 H 0.179509 9 H 0.182806 10 H 0.182804 11 O -0.471542 12 O -0.471555 13 C -0.322912 14 H 0.164212 15 H 0.178071 16 C -0.050078 17 H 0.155191 18 C -0.171937 19 H 0.158076 20 C -0.050038 21 H 0.155192 22 C -0.171973 23 H 0.158080 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.092263 2 C -0.092183 3 C 0.520918 4 C -0.058101 5 C -0.058087 6 C 0.520928 11 O -0.471542 12 O -0.471555 13 C 0.019371 16 C 0.105114 18 C -0.013861 20 C 0.105155 22 C -0.013893 APT charges: 1 1 C -0.362353 2 C -0.362026 3 C 1.239595 4 C -0.425993 5 C -0.425957 6 C 1.239703 7 H 0.137924 8 H 0.137901 9 H 0.204547 10 H 0.204543 11 O -0.772356 12 O -0.772382 13 C -0.386484 14 H 0.152679 15 H 0.196727 16 C -0.166781 17 H 0.145311 18 C -0.185745 19 H 0.204112 20 C -0.166596 21 H 0.145289 22 C -0.185825 23 H 0.204111 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.224429 2 C -0.224125 3 C 1.239595 4 C -0.221446 5 C -0.221414 6 C 1.239703 11 O -0.772356 12 O -0.772382 13 C -0.037077 16 C -0.021470 18 C 0.018367 20 C -0.021307 22 C 0.018286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8049 Y= 0.0003 Z= 1.0903 Tot= 2.1087 N-N= 4.346457608251D+02 E-N=-7.838178693840D+02 KE=-4.140636493259D+01 Exact polarizability: 117.001 -0.002 145.820 4.425 0.000 58.427 Approx polarizability: 84.446 -0.001 130.767 5.957 0.000 44.233 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 --- -815.6422 -1.6417 -0.7480 -0.4574 -0.0150 2.0018 Low frequencies --- 2.8210 58.3633 77.7005 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 49.4548058 39.4779891 89.8156159 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 -- -815.6422 58.3632 77.7004 Red. masses -- 9.6540 6.5242 4.0330 Frc consts -- 3.7840 0.0131 0.0143 IR Inten -- 103.3700 13.0696 1.8980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.28 -0.14 0.29 -0.02 0.00 0.00 0.00 0.03 -0.01 2 6 -0.28 0.14 0.29 -0.02 0.00 0.00 0.00 0.03 0.01 3 6 -0.02 0.00 0.00 0.00 0.00 -0.04 0.01 -0.01 0.06 4 6 -0.01 0.00 -0.01 -0.17 0.00 0.25 0.01 -0.05 0.02 5 6 -0.01 0.00 -0.01 -0.17 0.00 0.25 -0.01 -0.05 -0.02 6 6 -0.02 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.01 -0.06 7 1 0.18 0.06 -0.15 -0.04 0.00 0.01 -0.08 0.04 0.04 8 1 0.18 -0.06 -0.15 -0.04 0.00 0.01 0.08 0.04 -0.04 9 1 -0.01 0.00 -0.02 -0.28 0.00 0.45 0.02 -0.08 0.04 10 1 -0.01 0.00 -0.02 -0.28 0.00 0.45 -0.02 -0.08 -0.04 11 8 0.01 0.01 0.00 0.15 0.00 -0.30 0.01 -0.01 0.15 12 8 0.01 -0.01 0.00 0.15 0.00 -0.30 -0.01 -0.01 -0.15 13 6 0.00 0.00 0.03 0.02 0.00 0.04 0.00 0.21 0.00 14 1 -0.02 0.00 0.15 0.02 0.00 0.04 0.00 0.28 0.00 15 1 -0.11 0.00 -0.07 0.02 0.00 0.04 0.00 0.37 0.00 16 6 0.36 -0.05 -0.23 0.01 0.00 0.04 -0.02 0.05 -0.21 17 1 -0.01 0.00 -0.02 0.01 0.00 0.04 -0.11 0.10 -0.33 18 6 -0.07 -0.12 -0.06 0.00 0.00 0.06 -0.02 -0.12 -0.12 19 1 -0.09 0.03 0.12 -0.01 0.00 0.07 -0.05 -0.24 -0.22 20 6 0.36 0.05 -0.23 0.01 0.00 0.04 0.02 0.05 0.21 21 1 -0.01 0.00 -0.02 0.01 0.00 0.04 0.11 0.10 0.33 22 6 -0.07 0.12 -0.06 0.00 0.00 0.06 0.02 -0.12 0.12 23 1 -0.09 -0.03 0.12 -0.01 0.00 0.07 0.05 -0.24 0.22 4 5 6 A A A Frequencies -- 110.5100 142.2817 158.4147 Red. masses -- 7.7092 5.3796 6.0619 Frc consts -- 0.0555 0.0642 0.0896 IR Inten -- 5.5422 5.0517 0.7565 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.15 -0.13 0.04 -0.09 0.00 -0.02 0.00 0.19 2 6 -0.08 0.15 0.13 -0.04 -0.09 0.00 -0.02 0.00 0.19 3 6 0.07 0.10 0.05 -0.06 -0.03 0.01 0.09 -0.01 0.03 4 6 0.02 0.05 0.04 -0.02 0.03 -0.02 0.17 0.00 -0.10 5 6 -0.02 0.05 -0.04 0.02 0.03 0.02 0.17 0.00 -0.10 6 6 -0.07 0.10 -0.05 0.06 -0.03 -0.01 0.09 0.01 0.03 7 1 -0.03 0.20 -0.07 -0.04 -0.15 0.10 -0.04 0.00 0.19 8 1 0.03 0.20 0.07 0.04 -0.15 -0.10 -0.04 0.00 0.19 9 1 0.03 0.00 0.07 -0.03 0.07 -0.03 0.23 0.00 -0.21 10 1 -0.03 0.00 -0.07 0.03 0.07 0.03 0.23 0.00 -0.21 11 8 0.19 0.10 -0.11 -0.21 -0.03 0.07 0.18 -0.01 -0.09 12 8 -0.19 0.10 0.11 0.21 -0.03 -0.07 0.18 0.01 -0.09 13 6 0.00 -0.19 0.00 0.00 -0.03 0.00 -0.26 0.00 0.06 14 1 0.00 -0.36 0.00 0.00 -0.24 0.00 -0.27 0.00 0.10 15 1 0.00 0.06 0.00 0.00 0.20 0.00 -0.31 0.00 0.02 16 6 0.23 -0.19 -0.15 0.25 -0.01 -0.10 -0.19 0.00 0.03 17 1 0.13 -0.19 -0.03 0.32 -0.02 -0.07 -0.19 0.00 0.04 18 6 0.10 -0.13 -0.06 0.14 0.14 -0.05 -0.12 0.00 -0.06 19 1 0.17 -0.09 -0.09 0.25 0.23 -0.08 -0.07 0.00 -0.12 20 6 -0.23 -0.19 0.15 -0.25 -0.01 0.10 -0.19 0.00 0.03 21 1 -0.13 -0.19 0.03 -0.32 -0.02 0.07 -0.19 0.00 0.04 22 6 -0.10 -0.13 0.06 -0.14 0.14 0.05 -0.12 0.00 -0.06 23 1 -0.17 -0.09 0.09 -0.25 0.23 0.08 -0.07 0.00 -0.12 7 8 9 A A A Frequencies -- 252.7416 254.4966 398.9727 Red. masses -- 3.8095 3.6352 10.5364 Frc consts -- 0.1434 0.1387 0.9882 IR Inten -- 1.8003 0.0370 40.5514 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.05 0.02 -0.03 -0.03 -0.14 -0.03 -0.13 2 6 0.04 0.00 -0.05 -0.02 -0.03 0.03 -0.14 0.03 -0.13 3 6 0.05 -0.02 0.01 -0.08 -0.03 0.12 -0.13 0.05 -0.12 4 6 0.04 0.00 0.05 -0.15 -0.01 0.24 -0.23 -0.02 -0.12 5 6 0.04 0.00 0.05 0.15 -0.01 -0.24 -0.23 0.02 -0.12 6 6 0.05 0.02 0.01 0.08 -0.03 -0.12 -0.13 -0.05 -0.12 7 1 0.05 -0.01 -0.03 0.00 -0.01 -0.03 -0.18 0.02 -0.13 8 1 0.05 0.01 -0.03 0.00 -0.01 0.03 -0.18 -0.02 -0.13 9 1 0.01 0.01 0.08 -0.32 -0.01 0.52 -0.25 -0.02 -0.05 10 1 0.01 -0.01 0.08 0.32 -0.01 -0.52 -0.25 0.02 -0.05 11 8 0.07 -0.02 0.06 0.00 -0.02 -0.09 0.39 0.03 0.25 12 8 0.07 0.02 0.06 0.00 -0.02 0.09 0.39 -0.03 0.25 13 6 0.10 0.00 -0.18 0.00 0.04 0.00 -0.03 0.00 0.05 14 1 0.13 0.00 -0.29 0.00 0.04 0.00 -0.02 0.00 0.04 15 1 0.22 0.00 -0.10 0.00 0.04 0.00 -0.02 0.00 0.05 16 6 -0.03 0.00 -0.12 -0.01 0.04 0.00 -0.01 0.00 0.05 17 1 0.00 0.00 -0.18 -0.02 0.04 -0.01 -0.03 0.00 0.09 18 6 -0.22 0.00 0.13 0.00 0.03 0.00 0.04 0.00 -0.02 19 1 -0.39 0.00 0.32 -0.01 0.03 0.00 0.09 0.00 -0.08 20 6 -0.03 0.00 -0.12 0.01 0.04 0.00 -0.01 0.00 0.05 21 1 0.00 0.00 -0.18 0.02 0.04 0.01 -0.03 0.00 0.09 22 6 -0.22 0.00 0.13 0.00 0.03 0.00 0.04 0.00 -0.02 23 1 -0.39 0.00 0.32 0.01 0.03 0.00 0.09 0.00 -0.08 10 11 12 A A A Frequencies -- 423.1199 435.4668 444.3243 Red. masses -- 7.2738 4.0211 2.4172 Frc consts -- 0.7673 0.4493 0.2812 IR Inten -- 1.3491 4.2158 1.5567 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.15 -0.18 -0.03 0.21 -0.09 0.00 0.06 2 6 0.12 0.01 0.15 0.18 -0.03 -0.21 -0.09 0.00 0.06 3 6 -0.02 0.28 0.08 0.03 0.04 -0.08 -0.05 -0.06 0.05 4 6 -0.12 0.02 -0.08 -0.04 0.06 0.08 0.02 0.00 0.02 5 6 -0.12 -0.02 -0.08 0.04 0.06 -0.08 0.02 0.00 0.02 6 6 -0.02 -0.28 0.08 -0.03 0.04 0.08 -0.05 0.06 0.05 7 1 0.09 0.13 0.06 -0.20 -0.11 0.26 -0.06 -0.03 0.06 8 1 0.09 -0.13 0.06 0.20 -0.11 -0.26 -0.06 0.03 0.06 9 1 0.03 -0.13 -0.12 -0.13 0.07 0.21 0.05 0.03 -0.08 10 1 0.03 0.13 -0.12 0.13 0.07 -0.21 0.05 -0.03 -0.08 11 8 0.00 0.30 -0.03 0.06 0.04 0.06 0.02 -0.07 -0.01 12 8 0.00 -0.30 -0.03 -0.06 0.04 -0.06 0.02 0.07 -0.01 13 6 0.14 0.00 -0.10 0.00 -0.07 0.00 0.20 0.00 -0.10 14 1 0.22 0.00 -0.35 0.00 -0.03 0.00 0.32 0.00 -0.47 15 1 0.41 0.00 0.06 0.00 -0.15 0.00 0.61 0.00 0.15 16 6 -0.05 0.01 -0.01 -0.02 -0.04 0.05 -0.07 0.01 0.03 17 1 -0.11 0.01 0.03 0.06 -0.06 0.01 -0.15 0.01 0.10 18 6 -0.02 0.00 -0.03 0.10 -0.03 -0.10 0.03 0.00 -0.08 19 1 -0.03 0.00 -0.02 0.28 -0.03 -0.29 0.09 0.00 -0.15 20 6 -0.05 -0.01 -0.01 0.02 -0.04 -0.05 -0.07 -0.01 0.03 21 1 -0.11 -0.01 0.03 -0.06 -0.06 -0.01 -0.15 -0.01 0.10 22 6 -0.02 0.00 -0.03 -0.10 -0.03 0.10 0.03 0.00 -0.08 23 1 -0.03 0.00 -0.02 -0.28 -0.03 0.29 0.09 0.00 -0.15 13 14 15 A A A Frequencies -- 469.0002 508.7426 563.1736 Red. masses -- 4.9493 2.4645 2.6735 Frc consts -- 0.6414 0.3758 0.4996 IR Inten -- 1.1828 0.8455 0.8357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.01 -0.09 0.09 0.02 -0.06 0.02 0.01 -0.06 2 6 0.17 0.01 0.09 -0.09 0.02 0.06 0.02 -0.01 -0.06 3 6 0.18 0.00 0.12 -0.07 -0.01 0.02 -0.14 -0.02 0.20 4 6 0.17 -0.01 0.08 -0.02 -0.03 -0.06 -0.02 0.00 0.00 5 6 -0.17 -0.01 -0.08 0.02 -0.03 0.06 -0.02 0.00 0.00 6 6 -0.18 0.00 -0.12 0.07 -0.01 -0.02 -0.14 0.02 0.20 7 1 -0.25 0.21 -0.17 0.14 0.04 -0.11 0.15 -0.01 -0.13 8 1 0.25 0.21 0.17 -0.14 0.04 0.11 0.15 0.01 -0.13 9 1 0.29 -0.22 0.11 0.00 0.02 -0.14 0.27 0.01 -0.51 10 1 -0.29 -0.22 -0.11 0.00 0.02 0.14 0.27 -0.01 -0.51 11 8 -0.16 0.01 -0.11 0.01 -0.02 -0.01 0.05 -0.02 -0.05 12 8 0.16 0.01 0.11 -0.01 -0.02 0.01 0.05 0.02 -0.05 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 14 1 0.00 0.05 0.00 0.00 0.09 0.00 -0.08 0.00 0.15 15 1 0.00 -0.09 0.00 0.00 -0.20 0.00 -0.18 0.00 -0.12 16 6 -0.04 0.00 0.04 -0.07 0.03 0.08 0.04 0.02 -0.03 17 1 -0.04 0.00 0.02 -0.14 0.02 0.15 0.08 0.01 -0.06 18 6 0.04 -0.01 -0.06 0.10 0.02 -0.14 0.02 0.01 0.03 19 1 0.13 -0.03 -0.17 0.35 -0.01 -0.44 -0.03 -0.01 0.07 20 6 0.04 0.00 -0.04 0.07 0.03 -0.08 0.04 -0.02 -0.03 21 1 0.04 0.00 -0.02 0.14 0.02 -0.15 0.08 -0.01 -0.06 22 6 -0.04 -0.01 0.06 -0.10 0.02 0.14 0.02 -0.01 0.03 23 1 -0.13 -0.03 0.17 -0.35 -0.01 0.44 -0.03 0.01 0.07 16 17 18 A A A Frequencies -- 598.3550 718.4321 727.2840 Red. masses -- 6.8793 4.4121 4.3689 Frc consts -- 1.4511 1.3417 1.3615 IR Inten -- 0.0703 0.3331 0.0020 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.29 0.16 -0.04 0.01 0.08 -0.11 -0.06 0.07 2 6 -0.05 0.29 -0.16 -0.04 -0.01 0.08 0.11 -0.06 -0.07 3 6 0.05 0.02 -0.10 0.00 -0.01 -0.02 -0.16 0.07 0.23 4 6 -0.13 -0.29 -0.03 -0.01 0.00 -0.02 -0.05 -0.11 -0.10 5 6 0.13 -0.29 0.03 -0.01 0.00 -0.02 0.05 -0.11 0.10 6 6 -0.05 0.02 0.10 0.00 0.01 -0.02 0.16 0.07 -0.23 7 1 0.02 0.27 0.17 -0.18 0.00 0.18 -0.27 -0.09 0.19 8 1 -0.02 0.27 -0.17 -0.18 0.00 0.18 0.27 -0.09 -0.19 9 1 -0.17 -0.32 0.09 -0.08 0.00 0.11 0.15 -0.11 -0.43 10 1 0.17 -0.32 -0.09 -0.08 0.00 0.11 -0.15 -0.11 0.43 11 8 -0.15 0.03 -0.06 0.00 -0.01 0.01 0.03 0.10 -0.06 12 8 0.15 0.03 0.06 0.00 0.01 0.01 -0.03 0.10 0.06 13 6 0.00 -0.03 0.00 -0.09 0.00 -0.30 0.00 0.00 0.00 14 1 0.00 -0.06 0.00 -0.17 0.00 -0.08 0.00 -0.06 0.00 15 1 0.00 0.02 0.00 -0.34 0.00 -0.43 0.00 0.04 0.00 16 6 0.02 -0.01 -0.01 0.01 0.27 -0.01 0.01 -0.01 -0.01 17 1 -0.01 -0.01 0.05 0.07 0.23 0.06 0.03 -0.01 -0.05 18 6 0.01 -0.02 0.01 0.13 0.04 0.09 0.00 0.00 0.02 19 1 0.00 -0.01 0.03 -0.03 -0.16 0.04 -0.03 0.01 0.07 20 6 -0.02 -0.01 0.01 0.01 -0.27 -0.01 -0.01 -0.01 0.01 21 1 0.01 -0.01 -0.05 0.07 -0.23 0.06 -0.03 -0.01 0.05 22 6 -0.01 -0.02 -0.01 0.13 -0.04 0.09 0.00 0.00 -0.02 23 1 0.00 -0.01 -0.03 -0.03 0.16 0.04 0.03 0.01 -0.07 19 20 21 A A A Frequencies -- 750.0096 765.6233 843.6351 Red. masses -- 6.2617 5.4603 1.1548 Frc consts -- 2.0753 1.8858 0.4843 IR Inten -- 0.3750 2.8004 106.0227 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.03 0.20 0.18 0.00 -0.01 -0.02 2 6 -0.01 0.02 -0.03 -0.03 0.20 -0.18 0.00 0.01 -0.02 3 6 -0.01 -0.03 0.02 -0.08 -0.14 0.14 0.00 0.00 -0.01 4 6 0.01 0.03 0.00 0.10 0.16 0.03 0.01 0.00 0.01 5 6 -0.01 0.03 0.00 -0.10 0.16 -0.03 0.01 0.00 0.01 6 6 0.01 -0.03 -0.02 0.08 -0.14 -0.14 0.00 0.00 -0.01 7 1 0.03 0.03 0.00 -0.19 0.25 0.26 0.02 -0.01 -0.03 8 1 -0.03 0.03 0.00 0.19 0.25 -0.26 0.02 0.01 -0.03 9 1 0.02 0.05 -0.03 0.17 0.23 -0.21 0.02 0.01 -0.02 10 1 -0.02 0.05 0.03 -0.17 0.23 0.21 0.02 -0.01 -0.02 11 8 0.00 -0.03 0.00 0.01 -0.18 -0.04 0.00 0.00 0.00 12 8 0.00 -0.03 0.00 -0.01 -0.18 0.04 0.00 0.00 0.00 13 6 0.00 0.19 0.00 0.00 -0.05 0.00 0.03 0.00 -0.02 14 1 0.00 -0.12 0.00 0.00 -0.07 0.00 -0.03 0.00 0.15 15 1 0.00 0.16 0.00 0.00 0.02 0.00 -0.14 0.00 -0.10 16 6 0.13 0.16 0.15 -0.01 -0.02 -0.03 0.00 0.00 0.03 17 1 -0.16 0.25 0.01 -0.03 -0.04 0.07 -0.32 0.00 0.32 18 6 0.23 -0.26 0.19 -0.03 0.03 -0.02 0.03 -0.01 -0.06 19 1 0.28 -0.13 0.23 -0.06 0.02 0.01 -0.31 0.05 0.40 20 6 -0.13 0.16 -0.15 0.01 -0.02 0.03 0.00 0.00 0.03 21 1 0.16 0.25 -0.01 0.03 -0.04 -0.07 -0.32 0.00 0.32 22 6 -0.23 -0.26 -0.19 0.03 0.03 0.02 0.03 0.01 -0.06 23 1 -0.28 -0.13 -0.23 0.06 0.02 -0.01 -0.31 -0.05 0.40 22 23 24 A A A Frequencies -- 866.8903 870.6606 893.0105 Red. masses -- 2.1538 1.5645 1.1339 Frc consts -- 0.9536 0.6987 0.5328 IR Inten -- 54.1345 0.4588 21.9819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 -0.07 0.05 0.03 0.06 -0.03 0.03 -0.02 2 6 -0.09 0.03 -0.07 0.05 -0.03 0.06 0.03 0.03 0.02 3 6 0.05 0.05 -0.07 0.02 -0.02 -0.02 -0.01 -0.01 0.01 4 6 0.05 0.01 0.14 -0.09 -0.01 0.00 -0.03 0.01 -0.01 5 6 0.05 -0.01 0.14 -0.09 0.01 0.00 0.03 0.01 0.01 6 6 0.05 -0.05 -0.07 0.02 0.02 -0.02 0.01 -0.02 0.00 7 1 -0.24 -0.08 0.08 -0.37 -0.05 0.39 0.07 0.12 -0.14 8 1 -0.24 0.08 0.08 -0.37 0.05 0.39 -0.07 0.12 0.14 9 1 0.37 0.05 -0.47 0.08 -0.04 -0.23 -0.05 0.07 -0.05 10 1 0.37 -0.05 -0.47 0.08 0.04 -0.23 0.04 0.07 0.05 11 8 -0.01 0.07 0.02 0.00 -0.04 0.01 0.00 -0.01 0.00 12 8 -0.01 -0.07 0.02 0.00 0.04 0.01 0.00 -0.01 0.00 13 6 -0.03 0.00 -0.01 0.08 0.00 -0.01 0.00 0.02 0.00 14 1 0.00 0.00 -0.08 -0.02 0.00 0.24 0.00 0.15 0.01 15 1 0.02 0.00 0.02 -0.17 0.00 -0.14 -0.01 -0.23 0.00 16 6 0.01 0.02 0.00 0.00 -0.05 -0.02 -0.02 -0.02 0.03 17 1 -0.03 0.01 0.06 0.14 -0.05 -0.15 0.44 -0.02 -0.44 18 6 -0.01 -0.01 0.01 0.00 0.01 -0.03 -0.01 -0.01 0.03 19 1 0.08 -0.02 -0.10 -0.07 0.05 0.10 0.11 0.01 -0.09 20 6 0.01 -0.02 0.00 0.00 0.05 -0.02 0.01 -0.02 -0.03 21 1 -0.03 -0.01 0.06 0.14 0.05 -0.15 -0.44 -0.02 0.44 22 6 -0.01 0.01 0.01 0.00 -0.01 -0.03 0.01 -0.01 -0.03 23 1 0.08 0.02 -0.10 -0.07 -0.05 0.10 -0.10 0.01 0.08 25 26 27 A A A Frequencies -- 893.2476 913.8830 931.3888 Red. masses -- 1.5884 1.5829 2.1055 Frc consts -- 0.7467 0.7789 1.0762 IR Inten -- 16.4958 21.9799 14.8514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.04 -0.06 0.01 -0.04 0.13 -0.02 0.07 2 6 -0.04 0.00 -0.04 -0.06 -0.01 -0.04 -0.13 -0.02 -0.07 3 6 -0.03 0.02 0.04 -0.04 0.03 0.05 -0.02 0.04 0.01 4 6 0.07 0.01 -0.01 0.08 0.01 0.00 0.12 -0.03 0.07 5 6 0.07 -0.01 -0.01 0.08 -0.01 0.00 -0.12 -0.03 -0.07 6 6 -0.03 -0.02 0.04 -0.04 -0.03 0.05 0.02 0.04 -0.01 7 1 -0.15 -0.08 0.10 -0.27 -0.11 0.18 0.12 -0.30 0.25 8 1 -0.15 0.08 0.09 -0.27 0.11 0.18 -0.12 -0.30 -0.25 9 1 -0.09 0.02 0.23 -0.09 0.04 0.24 0.26 -0.27 0.10 10 1 -0.09 -0.03 0.22 -0.09 -0.04 0.24 -0.26 -0.27 -0.10 11 8 0.01 0.03 -0.01 0.01 0.04 -0.01 0.00 0.04 0.00 12 8 0.01 -0.03 -0.01 0.01 -0.04 -0.01 0.00 0.04 0.00 13 6 0.14 0.00 -0.05 -0.04 0.00 0.04 0.00 0.01 0.00 14 1 -0.06 0.00 0.46 0.03 0.00 -0.13 0.00 0.17 0.00 15 1 -0.41 0.00 -0.34 0.14 0.00 0.13 0.00 -0.27 0.00 16 6 0.00 -0.04 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.02 17 1 -0.14 -0.03 0.11 0.28 -0.02 -0.27 0.16 0.00 -0.16 18 6 -0.04 0.00 0.02 0.05 0.02 -0.04 -0.02 0.00 0.03 19 1 0.21 0.02 -0.23 -0.21 0.03 0.26 0.12 0.01 -0.12 20 6 0.00 0.04 0.00 0.00 0.01 -0.01 0.01 0.00 -0.02 21 1 -0.12 0.03 0.09 0.28 0.02 -0.27 -0.16 0.00 0.16 22 6 -0.04 0.00 0.02 0.05 -0.02 -0.04 0.02 0.00 -0.03 23 1 0.21 -0.02 -0.24 -0.21 -0.03 0.26 -0.12 0.01 0.12 28 29 30 A A A Frequencies -- 960.6579 987.2740 999.5591 Red. masses -- 1.4803 1.2930 1.3819 Frc consts -- 0.8049 0.7425 0.8134 IR Inten -- 1.8986 0.2841 0.1026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.02 0.01 -0.04 -0.02 0.00 0.05 2 6 0.02 0.00 0.00 -0.02 0.01 0.04 0.02 0.00 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.03 4 6 -0.01 0.00 -0.01 0.03 0.00 -0.10 0.08 -0.01 -0.07 5 6 0.01 0.00 0.01 -0.03 0.00 0.10 -0.08 -0.01 0.07 6 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 -0.03 7 1 -0.01 0.01 -0.01 -0.36 -0.04 0.25 0.31 0.04 -0.21 8 1 0.01 0.01 0.01 0.36 -0.04 -0.25 -0.31 0.04 0.21 9 1 -0.02 0.02 -0.01 -0.28 0.05 0.38 -0.15 -0.06 0.39 10 1 0.02 0.02 0.01 0.28 0.05 -0.38 0.16 -0.06 -0.39 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 12 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 0.00 -0.21 0.00 0.00 0.19 0.00 0.00 -0.34 0.00 15 1 0.00 0.33 0.00 0.00 -0.32 0.00 0.00 0.42 0.00 16 6 0.01 0.00 -0.02 0.01 0.01 0.00 -0.02 0.00 0.01 17 1 -0.09 0.00 0.10 -0.02 0.01 0.00 0.08 -0.01 -0.07 18 6 -0.09 0.01 0.11 -0.01 0.00 0.02 0.01 0.00 -0.03 19 1 0.39 -0.04 -0.48 0.04 0.00 -0.03 -0.05 -0.01 0.03 20 6 -0.01 0.00 0.02 -0.01 0.01 0.00 0.02 0.00 -0.01 21 1 0.09 0.00 -0.10 0.02 0.01 0.00 -0.07 -0.01 0.07 22 6 0.09 0.01 -0.11 0.01 0.00 -0.02 -0.01 0.00 0.03 23 1 -0.39 -0.04 0.48 -0.04 0.00 0.03 0.05 -0.01 -0.03 31 32 33 A A A Frequencies -- 1003.4308 1035.4269 1048.0801 Red. masses -- 1.4816 1.3293 1.4320 Frc consts -- 0.8789 0.8397 0.9268 IR Inten -- 21.4912 0.0051 11.4828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.04 -0.03 -0.01 0.04 -0.01 0.00 0.02 2 6 -0.04 -0.01 0.04 0.03 -0.01 -0.04 -0.01 0.00 0.02 3 6 0.00 0.01 -0.05 -0.02 0.00 0.01 -0.01 0.00 -0.01 4 6 0.02 0.00 0.03 0.01 0.00 -0.01 0.01 0.00 0.01 5 6 0.02 0.00 0.03 -0.01 0.00 0.01 0.01 0.00 0.01 6 6 0.00 -0.01 -0.05 0.02 0.00 -0.01 -0.01 0.00 -0.01 7 1 0.25 0.19 -0.29 0.24 0.07 -0.20 0.07 0.08 -0.09 8 1 0.25 -0.19 -0.29 -0.24 0.07 0.20 0.07 -0.08 -0.09 9 1 0.04 0.05 -0.08 -0.03 -0.01 0.06 -0.01 0.03 -0.01 10 1 0.04 -0.05 -0.08 0.03 -0.01 -0.06 -0.01 -0.03 -0.01 11 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.11 0.00 0.01 0.00 0.07 0.00 -0.05 0.00 -0.13 14 1 -0.01 0.00 0.31 0.00 0.66 0.00 -0.04 0.00 -0.11 15 1 -0.21 0.00 -0.17 0.00 -0.23 0.00 -0.04 0.00 -0.09 16 6 -0.07 0.02 0.04 0.04 -0.07 -0.04 0.00 -0.07 0.05 17 1 0.21 0.05 -0.37 -0.21 -0.05 0.15 0.45 -0.23 0.31 18 6 0.02 0.01 -0.03 0.00 0.01 0.03 -0.01 0.04 -0.01 19 1 -0.11 -0.02 0.09 0.15 0.19 0.06 0.11 0.27 0.10 20 6 -0.07 -0.02 0.04 -0.04 -0.07 0.04 0.00 0.07 0.05 21 1 0.21 -0.05 -0.37 0.21 -0.05 -0.15 0.45 0.23 0.31 22 6 0.02 -0.01 -0.03 0.00 0.01 -0.03 -0.01 -0.04 -0.01 23 1 -0.11 0.02 0.09 -0.15 0.19 -0.06 0.12 -0.27 0.10 34 35 36 A A A Frequencies -- 1063.0071 1093.9212 1116.9078 Red. masses -- 1.4834 1.5232 1.0234 Frc consts -- 0.9876 1.0740 0.7522 IR Inten -- 12.9143 140.0490 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.03 0.06 0.03 0.03 -0.01 0.00 0.00 2 6 -0.03 0.01 0.03 0.06 -0.03 0.03 0.01 0.00 0.00 3 6 0.01 0.00 -0.01 -0.10 0.00 -0.05 0.00 0.00 -0.01 4 6 -0.01 0.00 0.01 0.06 0.01 0.03 0.00 0.00 0.00 5 6 0.01 0.00 -0.01 0.06 -0.01 0.03 0.00 0.00 0.00 6 6 -0.01 0.00 0.01 -0.10 0.00 -0.05 0.00 0.00 0.01 7 1 -0.20 -0.04 0.16 -0.23 0.42 -0.06 0.02 0.00 -0.01 8 1 0.20 -0.04 -0.16 -0.23 -0.42 -0.06 -0.02 0.00 0.01 9 1 0.01 0.00 -0.02 -0.19 0.42 -0.10 0.01 0.00 -0.01 10 1 -0.01 0.00 0.02 -0.19 -0.42 -0.10 -0.01 0.00 0.01 11 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.08 0.00 -0.02 0.00 0.01 0.00 -0.02 0.00 14 1 0.00 0.14 0.00 0.00 0.00 -0.04 0.00 -0.37 0.00 15 1 0.00 0.69 0.00 0.04 0.00 0.04 0.00 -0.27 0.00 16 6 -0.05 -0.10 0.05 0.02 -0.01 -0.02 0.00 -0.01 -0.01 17 1 0.00 -0.06 -0.12 -0.12 0.02 0.01 -0.40 0.17 -0.38 18 6 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 19 1 0.16 0.31 0.17 0.03 0.01 -0.02 0.11 0.21 0.07 20 6 0.05 -0.10 -0.05 0.02 0.01 -0.02 0.00 -0.01 0.01 21 1 0.00 -0.06 0.12 -0.12 -0.02 0.01 0.40 0.17 0.38 22 6 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.00 23 1 -0.16 0.31 -0.17 0.03 -0.01 -0.02 -0.11 0.21 -0.07 37 38 39 A A A Frequencies -- 1122.1886 1177.6575 1204.9697 Red. masses -- 1.0287 1.0277 2.4134 Frc consts -- 0.7633 0.8398 2.0646 IR Inten -- 1.3335 4.3959 0.5431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.05 0.00 0.05 2 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.05 0.00 -0.05 3 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.19 -0.01 0.13 4 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.06 0.01 -0.04 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.06 0.01 0.04 6 6 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.19 -0.01 -0.13 7 1 0.00 0.01 0.00 0.23 -0.41 0.13 0.32 -0.38 0.09 8 1 0.00 -0.01 0.00 0.23 0.41 0.13 -0.32 -0.38 -0.09 9 1 -0.02 0.03 -0.01 -0.24 0.43 -0.15 -0.23 0.34 -0.12 10 1 -0.02 -0.03 -0.01 -0.24 -0.43 -0.15 0.23 0.34 0.12 11 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 12 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 13 6 0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.07 0.00 0.00 0.01 0.00 -0.03 0.00 15 1 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.03 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 17 1 0.23 -0.12 0.26 0.02 0.01 -0.02 -0.01 0.00 -0.03 18 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 -0.29 -0.48 -0.20 0.00 0.01 0.01 0.00 0.02 0.00 20 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 21 1 0.23 0.12 0.26 0.02 -0.01 -0.02 0.01 0.00 0.03 22 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 23 1 -0.29 0.48 -0.20 0.00 -0.01 0.01 0.00 0.02 0.00 40 41 42 A A A Frequencies -- 1214.1639 1233.4155 1245.6381 Red. masses -- 2.6802 2.7363 1.3229 Frc consts -- 2.3279 2.4527 1.2094 IR Inten -- 1.3656 13.6960 0.2077 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 0.02 0.02 -0.04 0.03 0.01 0.01 0.01 -0.01 8 1 -0.05 -0.02 0.02 0.04 0.03 -0.01 -0.01 0.01 0.01 9 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.10 0.00 0.17 0.00 0.32 0.00 0.00 0.04 0.00 14 1 0.03 0.00 0.31 0.00 -0.65 0.00 0.00 -0.35 0.00 15 1 0.15 0.00 0.15 0.00 -0.42 0.00 0.00 -0.24 0.00 16 6 -0.01 0.18 -0.08 0.06 -0.12 0.07 -0.05 0.04 -0.07 17 1 0.26 0.02 0.36 0.02 -0.11 0.16 0.25 -0.11 0.27 18 6 -0.08 0.09 -0.05 -0.04 0.03 -0.03 -0.03 -0.06 -0.02 19 1 0.10 0.38 0.04 -0.17 -0.20 -0.11 0.24 0.40 0.17 20 6 -0.01 -0.18 -0.08 -0.06 -0.12 -0.07 0.05 0.04 0.07 21 1 0.26 -0.02 0.36 -0.02 -0.11 -0.16 -0.25 -0.11 -0.27 22 6 -0.08 -0.09 -0.05 0.04 0.03 0.03 0.03 -0.06 0.02 23 1 0.10 -0.38 0.04 0.17 -0.20 0.11 -0.24 0.40 -0.17 43 44 45 A A A Frequencies -- 1277.4957 1291.2514 1304.0002 Red. masses -- 1.2461 1.9808 1.5940 Frc consts -- 1.1982 1.9459 1.5969 IR Inten -- 88.0524 2.2381 50.2339 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.10 -0.09 0.08 0.06 -0.06 0.04 2 6 0.01 0.02 -0.01 -0.10 -0.09 -0.08 -0.06 -0.06 -0.04 3 6 0.00 0.00 0.00 0.07 0.00 0.04 0.00 0.01 -0.01 4 6 0.00 0.00 0.00 -0.08 0.06 -0.05 0.09 -0.08 0.05 5 6 0.00 0.00 0.00 0.08 0.06 0.05 -0.09 -0.08 -0.05 6 6 0.00 0.00 0.00 -0.07 0.00 -0.04 0.00 0.01 0.01 7 1 -0.03 0.01 0.00 -0.19 0.49 -0.16 -0.16 0.35 -0.11 8 1 -0.03 -0.01 0.00 0.19 0.49 0.16 0.16 0.35 0.11 9 1 0.00 -0.01 0.01 0.17 -0.34 0.10 -0.25 0.48 -0.15 10 1 0.00 0.01 0.01 -0.17 -0.34 -0.10 0.25 0.48 0.15 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.00 12 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.00 13 6 -0.04 0.00 -0.10 0.00 -0.01 0.00 0.00 -0.01 0.00 14 1 -0.26 0.00 0.69 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.57 0.00 0.32 0.00 0.02 0.00 0.00 0.01 0.00 16 6 0.02 0.01 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 17 1 0.01 0.04 -0.06 -0.01 0.01 -0.02 0.00 0.00 -0.01 18 6 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 -0.01 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 21 1 0.01 -0.04 -0.06 0.01 0.01 0.02 0.00 0.00 0.01 22 6 -0.02 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1306.2904 1323.0471 1442.9465 Red. masses -- 3.1474 3.0311 4.8884 Frc consts -- 3.1644 3.1261 5.9968 IR Inten -- 41.8484 329.6675 0.3731 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.10 -0.06 -0.09 0.01 -0.03 -0.02 0.03 0.00 2 6 0.02 0.10 -0.06 -0.09 -0.01 -0.03 -0.02 -0.03 0.00 3 6 0.09 -0.02 0.09 0.19 0.00 0.11 0.01 0.00 0.00 4 6 -0.04 -0.01 -0.03 -0.06 -0.02 -0.04 0.00 0.00 0.00 5 6 -0.04 0.01 -0.03 -0.06 0.02 -0.04 0.00 0.00 0.00 6 6 0.09 0.02 0.09 0.19 0.00 0.11 0.01 0.00 0.00 7 1 -0.29 0.26 -0.07 -0.15 0.31 -0.18 0.04 0.00 -0.02 8 1 -0.29 -0.26 -0.07 -0.15 -0.31 -0.18 0.04 0.00 -0.02 9 1 -0.17 0.21 -0.06 -0.24 0.34 -0.15 -0.01 0.01 -0.01 10 1 -0.17 -0.21 -0.06 -0.24 -0.34 -0.15 -0.01 -0.01 -0.01 11 8 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 12 8 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.03 14 1 0.13 0.00 -0.35 -0.09 0.00 0.20 0.04 0.00 -0.12 15 1 -0.28 0.00 -0.17 0.16 0.00 0.09 -0.03 0.00 -0.01 16 6 0.06 0.08 0.14 -0.06 -0.06 -0.09 0.16 -0.02 0.13 17 1 0.17 0.10 -0.08 -0.10 -0.08 0.04 -0.28 0.20 -0.22 18 6 -0.10 -0.12 -0.08 0.08 0.08 0.06 -0.09 0.34 -0.07 19 1 -0.04 -0.01 -0.05 0.02 -0.01 0.04 -0.30 -0.06 -0.23 20 6 0.06 -0.08 0.14 -0.06 0.06 -0.09 0.16 0.02 0.13 21 1 0.17 -0.10 -0.08 -0.10 0.08 0.04 -0.28 -0.20 -0.22 22 6 -0.10 0.12 -0.08 0.08 -0.08 0.06 -0.09 -0.34 -0.07 23 1 -0.04 0.01 -0.05 0.02 0.01 0.04 -0.30 0.06 -0.23 49 50 51 A A A Frequencies -- 1503.6833 1556.8018 1771.9513 Red. masses -- 6.2509 10.1819 12.5233 Frc consts -- 8.3274 14.5394 23.1671 IR Inten -- 15.2926 105.4546 815.5433 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.12 0.58 -0.03 0.01 -0.04 0.02 2 6 -0.01 0.01 0.01 -0.12 -0.58 -0.03 -0.01 -0.04 -0.02 3 6 0.01 0.00 0.00 0.08 0.02 0.03 0.02 0.57 0.02 4 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.01 -0.04 0.01 5 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.04 -0.01 6 6 -0.01 0.00 0.00 0.08 -0.02 0.03 -0.02 0.57 -0.02 7 1 0.02 -0.02 0.00 0.24 0.04 0.07 -0.04 0.07 -0.07 8 1 -0.02 -0.02 0.00 0.24 -0.04 0.07 0.04 0.07 0.07 9 1 0.00 0.00 0.00 -0.04 0.08 -0.03 -0.08 0.08 -0.05 10 1 0.00 0.00 0.00 -0.04 -0.08 -0.03 0.08 0.08 0.05 11 8 0.00 0.00 0.00 0.01 0.04 0.01 -0.01 -0.38 -0.01 12 8 0.00 0.00 0.00 0.01 -0.04 0.01 0.01 -0.38 0.01 13 6 0.00 0.05 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.35 0.00 0.02 0.00 -0.06 0.00 0.00 0.00 15 1 0.00 -0.16 0.00 0.03 0.00 0.02 0.00 0.01 0.00 16 6 -0.23 -0.09 -0.20 0.11 0.06 0.04 -0.01 0.00 0.01 17 1 -0.01 -0.19 0.05 0.00 0.05 0.09 0.03 -0.02 -0.02 18 6 0.28 0.13 0.21 -0.08 -0.17 -0.06 0.00 0.00 0.00 19 1 -0.07 -0.38 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 20 6 0.23 -0.09 0.20 0.11 -0.06 0.04 0.01 0.00 -0.01 21 1 0.01 -0.19 -0.05 0.00 -0.05 0.09 -0.03 -0.02 0.02 22 6 -0.28 0.13 -0.21 -0.08 0.17 -0.06 0.00 0.00 0.00 23 1 0.07 -0.38 0.02 0.01 0.00 0.00 0.00 0.01 0.00 52 53 54 A A A Frequencies -- 1783.8960 1798.0154 2665.6104 Red. masses -- 11.9909 10.3111 1.0822 Frc consts -- 22.4824 19.6400 4.5306 IR Inten -- 50.2997 27.6711 81.6222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.02 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.52 0.01 0.03 0.18 0.02 0.00 0.00 0.00 4 6 0.04 -0.27 0.03 -0.05 0.59 -0.03 0.00 0.00 0.00 5 6 0.04 0.27 0.03 -0.05 -0.59 -0.03 0.00 0.00 0.00 6 6 0.00 -0.52 0.01 0.03 -0.18 0.02 0.00 0.00 0.00 7 1 0.02 -0.08 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.02 0.08 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 9 1 -0.15 0.03 -0.09 0.22 0.15 0.13 -0.01 0.00 0.00 10 1 -0.15 -0.03 -0.09 0.22 -0.15 0.13 -0.01 0.00 0.00 11 8 -0.01 -0.33 -0.01 0.01 -0.16 0.00 0.00 0.00 0.00 12 8 -0.01 0.33 -0.01 0.01 0.16 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 -0.04 14 1 -0.01 0.00 0.03 -0.01 0.00 0.02 -0.52 0.00 -0.20 15 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.41 0.00 0.72 16 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 18 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 22 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2727.8988 2731.0195 2736.1936 Red. masses -- 1.0704 1.0700 1.0725 Frc consts -- 4.6929 4.7019 4.7309 IR Inten -- 46.9676 85.4747 178.3685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.04 0.00 0.00 0.00 -0.03 -0.02 -0.04 2 6 0.02 -0.03 0.04 0.00 0.00 0.00 -0.03 0.02 -0.04 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 -0.04 -0.03 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.04 -0.03 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.34 0.35 0.50 -0.01 -0.01 -0.02 0.33 0.35 0.50 8 1 -0.34 0.35 -0.51 0.01 -0.01 0.02 0.33 -0.35 0.50 9 1 0.02 0.01 0.01 0.51 0.39 0.30 0.07 0.05 0.04 10 1 -0.02 0.01 -0.01 -0.51 0.39 -0.30 0.07 -0.05 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 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 0.04 0.00 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 1 -0.01 -0.06 -0.01 0.00 -0.01 0.00 0.02 0.08 0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 1 0.01 -0.06 0.01 0.00 -0.01 0.00 0.02 -0.08 0.02 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 58 59 60 A A A Frequencies -- 2745.1526 2746.6288 2751.0206 Red. masses -- 1.0794 1.0764 1.0559 Frc consts -- 4.7926 4.7843 4.7081 IR Inten -- 176.6792 127.9546 39.6166 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 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 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.04 -0.06 0.03 0.03 0.04 0.00 0.00 0.00 8 1 -0.04 0.04 -0.06 -0.03 0.03 -0.04 0.00 0.00 0.00 9 1 0.50 0.38 0.29 0.01 0.01 0.01 -0.02 -0.02 -0.01 10 1 0.50 -0.38 0.29 -0.01 0.01 -0.01 -0.02 0.02 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 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 -0.03 0.00 -0.05 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.73 0.00 0.22 15 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.30 0.00 0.45 16 6 0.00 0.01 0.00 -0.01 -0.05 -0.01 0.00 0.02 0.00 17 1 -0.02 -0.07 -0.02 0.16 0.67 0.15 -0.05 -0.23 -0.05 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 0.01 0.04 -0.04 0.03 0.01 0.00 0.00 20 6 0.00 -0.01 0.00 0.01 -0.05 0.01 0.00 -0.02 0.00 21 1 -0.02 0.07 -0.02 -0.16 0.66 -0.15 -0.05 0.23 -0.05 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.01 0.01 -0.04 -0.04 -0.03 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 2752.0427 2773.0978 2782.8119 Red. masses -- 1.0747 1.0751 1.0849 Frc consts -- 4.7957 4.8709 4.9499 IR Inten -- 69.4061 91.8564 158.6765 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.04 -0.06 0.00 0.00 0.00 -0.02 -0.03 -0.04 8 1 -0.04 0.04 -0.06 0.00 0.00 0.00 -0.02 0.03 -0.04 9 1 0.04 0.03 0.02 0.00 0.00 0.00 0.01 0.01 0.01 10 1 0.04 -0.03 0.02 0.00 0.00 0.00 0.01 -0.01 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.28 0.00 0.08 0.00 0.00 0.00 0.07 0.00 0.02 15 1 -0.10 0.00 0.15 0.00 0.00 0.00 -0.03 0.00 0.04 16 6 -0.01 -0.05 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 17 1 0.14 0.60 0.14 -0.01 -0.06 -0.01 0.03 0.13 0.03 18 6 -0.01 0.00 -0.01 -0.03 0.03 -0.03 0.04 -0.03 0.03 19 1 0.10 -0.09 0.09 0.43 -0.41 0.38 -0.42 0.40 -0.37 20 6 -0.01 0.05 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 21 1 0.14 -0.60 0.14 0.01 -0.06 0.01 0.03 -0.13 0.03 22 6 -0.01 0.00 -0.01 0.03 0.03 0.03 0.04 0.03 0.03 23 1 0.10 0.09 0.09 -0.43 -0.41 -0.38 -0.42 -0.40 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1588.859711911.561222944.91016 X 0.99985 -0.00001 0.01725 Y 0.00001 1.00000 0.00000 Z -0.01725 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05451 0.04531 0.02941 Rotational constants (GHZ): 1.13587 0.94412 0.61283 1 imaginary frequencies ignored. Zero-point vibrational energy 444693.1 (Joules/Mol) 106.28420 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.97 111.79 159.00 204.71 227.92 (Kelvin) 363.64 366.16 574.03 608.77 626.54 639.28 674.79 731.97 810.28 860.90 1033.66 1046.40 1079.10 1101.56 1213.80 1247.26 1252.68 1284.84 1285.18 1314.87 1340.06 1382.17 1420.47 1438.14 1443.71 1489.75 1507.95 1529.43 1573.91 1606.98 1614.58 1694.38 1733.68 1746.91 1774.61 1792.19 1838.03 1857.82 1876.16 1879.46 1903.57 2076.08 2163.46 2239.89 2549.44 2566.63 2586.94 3835.21 3924.83 3929.32 3936.77 3949.66 3951.78 3958.10 3959.57 3989.86 4003.84 Zero-point correction= 0.169375 (Hartree/Particle) Thermal correction to Energy= 0.179979 Thermal correction to Enthalpy= 0.180923 Thermal correction to Gibbs Free Energy= 0.132684 Sum of electronic and zero-point Energies= 0.217902 Sum of electronic and thermal Energies= 0.228506 Sum of electronic and thermal Enthalpies= 0.229450 Sum of electronic and thermal Free Energies= 0.181212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 112.938 41.549 101.527 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.571 Vibrational 111.161 35.587 29.586 Vibration 1 0.596 1.974 4.512 Vibration 2 0.599 1.964 3.948 Vibration 3 0.606 1.941 3.260 Vibration 4 0.616 1.911 2.773 Vibration 5 0.621 1.893 2.569 Vibration 6 0.664 1.758 1.711 Vibration 7 0.665 1.755 1.699 Vibration 8 0.765 1.472 0.966 Vibration 9 0.785 1.420 0.881 Vibration 10 0.796 1.393 0.841 Vibration 11 0.804 1.373 0.813 Vibration 12 0.826 1.319 0.740 Vibration 13 0.864 1.231 0.637 Vibration 14 0.919 1.111 0.518 Vibration 15 0.956 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.932289D-61 -61.030450 -140.527804 Total V=0 0.752176D+17 16.876320 38.859162 Vib (Bot) 0.964711D-75 -75.015603 -172.729809 Vib (Bot) 1 0.353890D+01 0.548868 1.263816 Vib (Bot) 2 0.265141D+01 0.423477 0.975092 Vib (Bot) 3 0.185313D+01 0.267906 0.616877 Vib (Bot) 4 0.142822D+01 0.154795 0.356430 Vib (Bot) 5 0.127680D+01 0.106122 0.244356 Vib (Bot) 6 0.771211D+00 -0.112827 -0.259793 Vib (Bot) 7 0.765247D+00 -0.116198 -0.267556 Vib (Bot) 8 0.447074D+00 -0.349621 -0.805031 Vib (Bot) 9 0.413996D+00 -0.383004 -0.881899 Vib (Bot) 10 0.398407D+00 -0.399673 -0.920280 Vib (Bot) 11 0.387723D+00 -0.411479 -0.947465 Vib (Bot) 12 0.359949D+00 -0.443759 -1.021792 Vib (Bot) 13 0.320542D+00 -0.494115 -1.137741 Vib (Bot) 14 0.275122D+00 -0.560474 -1.290539 Vib (Bot) 15 0.249973D+00 -0.602108 -1.386404 Vib (V=0) 0.778335D+03 2.891166 6.657156 Vib (V=0) 1 0.407405D+01 0.610026 1.404637 Vib (V=0) 2 0.319815D+01 0.504898 1.162571 Vib (V=0) 3 0.241940D+01 0.383708 0.883520 Vib (V=0) 4 0.201321D+01 0.303890 0.699732 Vib (V=0) 5 0.187121D+01 0.272122 0.626585 Vib (V=0) 6 0.141911D+01 0.152017 0.350031 Vib (V=0) 7 0.141411D+01 0.150484 0.346503 Vib (V=0) 8 0.117073D+01 0.068456 0.157625 Vib (V=0) 9 0.114915D+01 0.060376 0.139020 Vib (V=0) 10 0.113932D+01 0.056645 0.130430 Vib (V=0) 11 0.113272D+01 0.054121 0.124618 Vib (V=0) 12 0.111609D+01 0.047698 0.109829 Vib (V=0) 13 0.109393D+01 0.038988 0.089773 Vib (V=0) 14 0.107069D+01 0.029666 0.068308 Vib (V=0) 15 0.105900D+01 0.024898 0.057330 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.107058D+07 6.029619 13.883712 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004111 0.000039886 -0.000010350 2 6 0.000011932 -0.000036094 -0.000012617 3 6 -0.000003969 0.000003275 0.000003237 4 6 -0.000000010 -0.000003433 -0.000001022 5 6 0.000000060 0.000003205 -0.000001030 6 6 0.000000119 -0.000005091 0.000004713 7 1 -0.000002333 0.000000880 0.000004470 8 1 -0.000002680 -0.000001468 0.000006886 9 1 0.000000094 0.000000117 0.000000408 10 1 0.000000128 -0.000000089 0.000000354 11 8 0.000000115 -0.000004474 -0.000000638 12 8 0.000000043 0.000005264 -0.000000722 13 6 0.000000714 0.000001106 -0.000009686 14 1 -0.000001426 -0.000000225 0.000000097 15 1 -0.000000853 0.000000119 -0.000001346 16 6 -0.000024094 0.000003314 0.000002993 17 1 0.000003773 -0.000005801 -0.000005064 18 6 0.000016677 0.000014799 0.000010306 19 1 0.000001253 -0.000000714 0.000000702 20 6 -0.000022275 -0.000005440 0.000000897 21 1 0.000001616 0.000004376 -0.000002743 22 6 0.000015826 -0.000014218 0.000009272 23 1 0.000001180 0.000000705 0.000000883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039886 RMS 0.000009354 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030871 RMS 0.000003965 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 --- -0.08151 0.00143 0.00187 0.00360 0.00667 Eigenvalues --- 0.01044 0.01086 0.01478 0.01537 0.01618 Eigenvalues --- 0.02039 0.02154 0.02453 0.02711 0.02915 Eigenvalues --- 0.03005 0.03065 0.03222 0.03330 0.03651 Eigenvalues --- 0.03885 0.04238 0.04716 0.04760 0.04969 Eigenvalues --- 0.05508 0.06592 0.06755 0.07319 0.07561 Eigenvalues --- 0.09194 0.09443 0.10180 0.10319 0.11855 Eigenvalues --- 0.13103 0.13259 0.13717 0.14578 0.16786 Eigenvalues --- 0.22674 0.24843 0.25334 0.25353 0.25922 Eigenvalues --- 0.26272 0.26756 0.26974 0.27060 0.27614 Eigenvalues --- 0.29180 0.30716 0.31826 0.33436 0.35014 Eigenvalues --- 0.36512 0.39123 0.40473 0.46494 0.57520 Eigenvalues --- 0.71491 0.87369 0.87620 Eigenvectors required to have negative eigenvalues: R7 R4 R1 R20 R24 1 0.59497 0.59490 -0.16281 -0.15502 -0.15501 R22 D2 D4 D69 D60 1 0.15313 0.11291 -0.11290 0.10675 -0.10675 Angle between quadratic step and forces= 90.27 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63917 -0.00003 0.00000 -0.00003 -0.00003 2.63915 R2 2.81040 0.00000 0.00000 0.00003 0.00003 2.81043 R3 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R4 4.04367 0.00001 0.00000 -0.00032 -0.00032 4.04335 R5 2.81044 0.00000 0.00000 -0.00001 -0.00001 2.81043 R6 2.06614 0.00000 0.00000 -0.00001 -0.00001 2.06613 R7 4.04342 0.00001 0.00000 -0.00008 -0.00008 4.04334 R8 2.83766 0.00000 0.00000 0.00000 0.00000 2.83766 R9 2.29467 0.00000 0.00000 0.00000 0.00000 2.29466 R10 2.51931 -0.00001 0.00000 -0.00001 -0.00001 2.51930 R11 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R12 2.83767 0.00000 0.00000 -0.00001 -0.00001 2.83766 R13 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R14 2.29467 -0.00001 0.00000 -0.00001 -0.00001 2.29466 R15 2.07563 0.00000 0.00000 -0.00001 -0.00001 2.07562 R16 2.10158 0.00000 0.00000 0.00000 0.00000 2.10158 R17 2.87227 0.00000 0.00000 0.00000 0.00000 2.87227 R18 2.87225 0.00000 0.00000 0.00002 0.00002 2.87227 R19 2.03755 -0.00001 0.00000 -0.00002 -0.00002 2.03753 R20 2.66370 -0.00002 0.00000 -0.00001 -0.00001 2.66369 R21 2.03426 0.00000 0.00000 0.00000 0.00000 2.03426 R22 2.66661 0.00001 0.00000 -0.00001 -0.00001 2.66660 R23 2.03754 0.00000 0.00000 -0.00001 -0.00001 2.03753 R24 2.66368 -0.00002 0.00000 0.00001 0.00001 2.66369 R25 2.03426 0.00000 0.00000 0.00000 0.00000 2.03426 A1 2.11273 0.00000 0.00000 -0.00002 -0.00002 2.11271 A2 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A3 1.78706 0.00000 0.00000 0.00005 0.00005 1.78710 A4 1.99843 0.00000 0.00000 -0.00002 -0.00002 1.99841 A5 1.67223 0.00000 0.00000 0.00004 0.00004 1.67227 A6 1.61072 0.00000 0.00000 0.00001 0.00001 1.61073 A7 2.11269 0.00000 0.00000 0.00002 0.00002 2.11271 A8 2.09596 0.00000 0.00000 0.00001 0.00001 2.09597 A9 1.78712 0.00000 0.00000 -0.00002 -0.00002 1.78710 A10 1.99841 0.00000 0.00000 0.00000 0.00000 1.99841 A11 1.67227 0.00000 0.00000 0.00000 0.00000 1.67227 A12 1.61077 0.00000 0.00000 -0.00004 -0.00004 1.61073 A13 2.03856 0.00000 0.00000 0.00000 0.00000 2.03856 A14 2.14154 0.00000 0.00000 0.00000 0.00000 2.14154 A15 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A16 2.13169 0.00000 0.00000 0.00000 0.00000 2.13169 A17 2.00152 0.00000 0.00000 0.00000 0.00000 2.00152 A18 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A19 2.13169 0.00000 0.00000 0.00000 0.00000 2.13169 A20 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A21 2.00152 0.00000 0.00000 0.00000 0.00000 2.00152 A22 2.03855 0.00000 0.00000 0.00000 0.00000 2.03856 A23 2.14155 0.00000 0.00000 -0.00001 -0.00001 2.14154 A24 2.10302 0.00000 0.00000 0.00001 0.00001 2.10303 A25 1.84085 0.00000 0.00000 0.00001 0.00001 1.84086 A26 2.02244 0.00000 0.00000 0.00001 0.00001 2.02245 A27 2.02245 0.00000 0.00000 0.00000 0.00000 2.02245 A28 1.92337 0.00000 0.00000 -0.00001 -0.00001 1.92337 A29 1.92338 0.00000 0.00000 -0.00001 -0.00001 1.92337 A30 1.73139 0.00000 0.00000 0.00000 0.00000 1.73139 A31 1.60925 0.00000 0.00000 -0.00001 -0.00001 1.60924 A32 1.76470 0.00000 0.00000 -0.00006 -0.00006 1.76463 A33 1.66240 0.00000 0.00000 0.00001 0.00001 1.66241 A34 2.14059 0.00000 0.00000 0.00002 0.00002 2.14061 A35 1.87021 0.00000 0.00000 -0.00002 -0.00002 1.87018 A36 2.20510 0.00000 0.00000 0.00003 0.00003 2.20513 A37 2.19226 0.00000 0.00000 0.00000 0.00000 2.19226 A38 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A39 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A40 1.60920 0.00000 0.00000 0.00004 0.00004 1.60924 A41 1.76463 0.00000 0.00000 0.00000 0.00000 1.76463 A42 1.66236 0.00000 0.00000 0.00005 0.00005 1.66241 A43 2.14061 0.00000 0.00000 0.00000 0.00000 2.14061 A44 1.87022 0.00000 0.00000 -0.00004 -0.00004 1.87018 A45 2.20513 0.00000 0.00000 0.00000 0.00000 2.20513 A46 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A47 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A48 2.19226 0.00000 0.00000 -0.00001 -0.00001 2.19226 D1 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D2 2.70998 0.00000 0.00000 0.00000 0.00000 2.70998 D3 -1.82688 0.00000 0.00000 -0.00006 -0.00006 -1.82694 D4 -2.71003 0.00000 0.00000 0.00005 0.00005 -2.70998 D5 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D6 1.74621 0.00000 0.00000 0.00006 0.00006 1.74627 D7 1.82694 0.00000 0.00000 0.00000 0.00000 1.82694 D8 -1.74634 0.00000 0.00000 0.00007 0.00007 -1.74627 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 -0.02240 0.00000 0.00000 0.00005 0.00005 -0.02235 D11 3.13034 0.00000 0.00000 0.00005 0.00005 3.13039 D12 2.71021 0.00000 0.00000 -0.00006 -0.00006 2.71015 D13 -0.42025 0.00000 0.00000 -0.00005 -0.00005 -0.42030 D14 -1.91158 0.00000 0.00000 -0.00003 -0.00003 -1.91161 D15 1.24115 0.00000 0.00000 -0.00002 -0.00002 1.24113 D16 -0.66203 0.00000 0.00000 0.00000 0.00000 -0.66203 D17 -2.82447 0.00000 0.00000 -0.00001 -0.00001 -2.82448 D18 1.21341 0.00000 0.00000 -0.00003 -0.00003 1.21338 D19 1.49494 0.00000 0.00000 0.00001 0.00001 1.49495 D20 -0.66750 0.00000 0.00000 0.00000 0.00000 -0.66750 D21 -2.91280 0.00000 0.00000 -0.00002 -0.00002 -2.91282 D22 -2.78262 0.00000 0.00000 -0.00001 -0.00001 -2.78262 D23 1.33813 0.00000 0.00000 -0.00002 -0.00002 1.33812 D24 -0.90717 0.00000 0.00000 -0.00004 -0.00004 -0.90721 D25 0.02230 0.00000 0.00000 0.00005 0.00005 0.02235 D26 -3.13043 0.00000 0.00000 0.00005 0.00005 -3.13039 D27 -2.71013 0.00000 0.00000 -0.00002 -0.00002 -2.71015 D28 0.42032 0.00000 0.00000 -0.00002 -0.00002 0.42030 D29 1.91158 0.00000 0.00000 0.00003 0.00003 1.91161 D30 -1.24116 0.00000 0.00000 0.00003 0.00003 -1.24113 D31 0.66206 0.00000 0.00000 -0.00002 -0.00002 0.66203 D32 2.82449 0.00000 0.00000 -0.00002 -0.00002 2.82448 D33 -1.21338 0.00000 0.00000 0.00000 0.00000 -1.21338 D34 -1.49491 0.00000 0.00000 -0.00003 -0.00003 -1.49495 D35 0.66752 0.00000 0.00000 -0.00003 -0.00003 0.66750 D36 2.91283 0.00000 0.00000 -0.00001 -0.00001 2.91282 D37 2.78265 0.00000 0.00000 -0.00003 -0.00003 2.78262 D38 -1.33809 0.00000 0.00000 -0.00002 -0.00002 -1.33812 D39 0.90722 0.00000 0.00000 -0.00001 -0.00001 0.90721 D40 -0.02260 0.00000 0.00000 -0.00001 -0.00001 -0.02261 D41 3.11380 0.00000 0.00000 -0.00001 -0.00001 3.11379 D42 3.12988 0.00000 0.00000 -0.00001 -0.00001 3.12987 D43 -0.01691 0.00000 0.00000 -0.00001 -0.00001 -0.01692 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 3.13595 0.00000 0.00000 0.00000 0.00000 3.13596 D46 -3.13595 0.00000 0.00000 -0.00001 -0.00001 -3.13596 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 0.02262 0.00000 0.00000 -0.00001 -0.00001 0.02261 D49 -3.12985 0.00000 0.00000 -0.00002 -0.00002 -3.12987 D50 -3.11377 0.00000 0.00000 -0.00002 -0.00002 -3.11379 D51 0.01694 0.00000 0.00000 -0.00002 -0.00002 0.01692 D52 0.99254 0.00000 0.00000 0.00008 0.00008 0.99262 D53 -0.83472 0.00000 0.00000 0.00016 0.00016 -0.83456 D54 2.67123 0.00000 0.00000 0.00008 0.00008 2.67131 D55 3.08053 0.00000 0.00000 0.00009 0.00009 3.08062 D56 1.25327 0.00000 0.00000 0.00016 0.00016 1.25344 D57 -1.52396 0.00000 0.00000 0.00009 0.00009 -1.52388 D58 -1.18475 0.00000 0.00000 0.00007 0.00007 -1.18468 D59 -3.01201 0.00000 0.00000 0.00015 0.00015 -3.01186 D60 0.49394 0.00000 0.00000 0.00007 0.00007 0.49401 D61 -0.99259 0.00000 0.00000 -0.00003 -0.00003 -0.99262 D62 0.83456 0.00000 0.00000 0.00000 0.00000 0.83456 D63 -2.67122 0.00000 0.00000 -0.00009 -0.00009 -2.67131 D64 -3.08059 0.00000 0.00000 -0.00003 -0.00003 -3.08062 D65 -1.25344 0.00000 0.00000 0.00000 0.00000 -1.25344 D66 1.52397 0.00000 0.00000 -0.00009 -0.00009 1.52388 D67 1.18470 0.00000 0.00000 -0.00002 -0.00002 1.18468 D68 3.01185 0.00000 0.00000 0.00001 0.00001 3.01186 D69 -0.49393 0.00000 0.00000 -0.00008 -0.00008 -0.49401 D70 -1.73745 0.00000 0.00000 -0.00004 -0.00004 -1.73749 D71 1.30923 0.00000 0.00000 -0.00005 -0.00005 1.30919 D72 2.90612 0.00000 0.00000 -0.00003 -0.00003 2.90609 D73 -0.33038 0.00000 0.00000 -0.00004 -0.00004 -0.33042 D74 0.14624 0.00000 0.00000 -0.00011 -0.00011 0.14613 D75 -3.09026 0.00000 0.00000 -0.00011 -0.00011 -3.09038 D76 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D77 -3.04686 0.00000 0.00000 -0.00001 -0.00001 -3.04687 D78 3.04689 0.00000 0.00000 -0.00002 -0.00002 3.04687 D79 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D80 -1.30919 0.00000 0.00000 0.00001 0.00001 -1.30919 D81 1.73749 0.00000 0.00000 0.00000 0.00000 1.73749 D82 0.33035 0.00000 0.00000 0.00006 0.00006 0.33042 D83 -2.90615 0.00000 0.00000 0.00005 0.00005 -2.90609 D84 3.09041 0.00000 0.00000 -0.00004 -0.00004 3.09038 D85 -0.14609 0.00000 0.00000 -0.00005 -0.00005 -0.14613 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000173 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy= 7.161441D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3966 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4872 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,20) 2.1398 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4872 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0934 -DE/DX = 0.0 ! ! R7 R(2,16) 2.1397 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5016 -DE/DX = 0.0 ! ! R9 R(3,11) 1.2143 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3332 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0929 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5016 -DE/DX = 0.0 ! ! R13 R(5,10) 1.0929 -DE/DX = 0.0 ! ! R14 R(6,12) 1.2143 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0984 -DE/DX = 0.0 ! ! R16 R(13,15) 1.1121 -DE/DX = 0.0 ! ! R17 R(13,16) 1.5199 -DE/DX = 0.0 ! ! R18 R(13,20) 1.5199 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0782 -DE/DX = 0.0 ! ! R20 R(16,18) 1.4096 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0765 -DE/DX = 0.0 ! ! R22 R(18,22) 1.4111 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0782 -DE/DX = 0.0 ! ! R24 R(20,22) 1.4096 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0765 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.0503 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0903 -DE/DX = 0.0 ! ! A3 A(2,1,20) 102.3907 -DE/DX = 0.0 ! ! A4 A(6,1,7) 114.5015 -DE/DX = 0.0 ! ! A5 A(6,1,20) 95.8117 -DE/DX = 0.0 ! ! A6 A(7,1,20) 92.2872 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.0485 -DE/DX = 0.0 ! ! A8 A(1,2,8) 120.0896 -DE/DX = 0.0 ! ! A9 A(1,2,16) 102.3943 -DE/DX = 0.0 ! ! A10 A(3,2,8) 114.5003 -DE/DX = 0.0 ! ! A11 A(3,2,16) 95.814 -DE/DX = 0.0 ! ! A12 A(8,2,16) 92.2905 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.8008 -DE/DX = 0.0 ! ! A14 A(2,3,11) 122.7011 -DE/DX = 0.0 ! ! A15 A(4,3,11) 120.495 -DE/DX = 0.0 ! ! A16 A(3,4,5) 122.137 -DE/DX = 0.0 ! ! A17 A(3,4,9) 114.6786 -DE/DX = 0.0 ! ! A18 A(5,4,9) 123.1837 -DE/DX = 0.0 ! ! A19 A(4,5,6) 122.137 -DE/DX = 0.0 ! ! A20 A(4,5,10) 123.1837 -DE/DX = 0.0 ! ! A21 A(6,5,10) 114.6786 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.8006 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.702 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.4944 -DE/DX = 0.0 ! ! A25 A(14,13,15) 105.4732 -DE/DX = 0.0 ! ! A26 A(14,13,16) 115.8774 -DE/DX = 0.0 ! ! A27 A(14,13,20) 115.8777 -DE/DX = 0.0 ! ! A28 A(15,13,16) 110.2012 -DE/DX = 0.0 ! ! A29 A(15,13,20) 110.2014 -DE/DX = 0.0 ! ! A30 A(16,13,20) 99.2013 -DE/DX = 0.0 ! ! A31 A(2,16,13) 92.2033 -DE/DX = 0.0 ! ! A32 A(2,16,17) 101.1097 -DE/DX = 0.0 ! ! A33 A(2,16,18) 95.2486 -DE/DX = 0.0 ! ! A34 A(13,16,17) 122.6469 -DE/DX = 0.0 ! ! A35 A(13,16,18) 107.1549 -DE/DX = 0.0 ! ! A36 A(17,16,18) 126.343 -DE/DX = 0.0 ! ! A37 A(16,18,19) 125.6073 -DE/DX = 0.0 ! ! A38 A(16,18,22) 108.701 -DE/DX = 0.0 ! ! A39 A(19,18,22) 125.4476 -DE/DX = 0.0 ! ! A40 A(1,20,13) 92.2003 -DE/DX = 0.0 ! ! A41 A(1,20,21) 101.1059 -DE/DX = 0.0 ! ! A42 A(1,20,22) 95.2462 -DE/DX = 0.0 ! ! A43 A(13,20,21) 122.6482 -DE/DX = 0.0 ! ! A44 A(13,20,22) 107.1558 -DE/DX = 0.0 ! ! A45 A(21,20,22) 126.3445 -DE/DX = 0.0 ! ! A46 A(18,22,20) 108.701 -DE/DX = 0.0 ! ! A47 A(18,22,23) 125.4474 -DE/DX = 0.0 ! ! A48 A(20,22,23) 125.6075 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0038 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 155.2703 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -104.6726 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -155.2731 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.0066 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 100.0505 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 104.6757 -DE/DX = 0.0 ! ! D8 D(20,1,2,8) -100.0578 -DE/DX = 0.0 ! ! D9 D(20,1,2,16) -0.0007 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -1.2832 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 179.355 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 155.2835 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -24.0783 -DE/DX = 0.0 ! ! D14 D(20,1,6,5) -109.5256 -DE/DX = 0.0 ! ! D15 D(20,1,6,12) 71.1125 -DE/DX = 0.0 ! ! D16 D(2,1,20,13) -37.9317 -DE/DX = 0.0 ! ! D17 D(2,1,20,21) -161.8302 -DE/DX = 0.0 ! ! D18 D(2,1,20,22) 69.5233 -DE/DX = 0.0 ! ! D19 D(6,1,20,13) 85.6538 -DE/DX = 0.0 ! ! D20 D(6,1,20,21) -38.2447 -DE/DX = 0.0 ! ! D21 D(6,1,20,22) -166.8912 -DE/DX = 0.0 ! ! D22 D(7,1,20,13) -159.4322 -DE/DX = 0.0 ! ! D23 D(7,1,20,21) 76.6694 -DE/DX = 0.0 ! ! D24 D(7,1,20,22) -51.9771 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 1.2777 -DE/DX = 0.0 ! ! D26 D(1,2,3,11) -179.3607 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -155.2793 -DE/DX = 0.0 ! ! D28 D(8,2,3,11) 24.0824 -DE/DX = 0.0 ! ! D29 D(16,2,3,4) 109.5254 -DE/DX = 0.0 ! ! D30 D(16,2,3,11) -71.113 -DE/DX = 0.0 ! ! D31 D(1,2,16,13) 37.933 -DE/DX = 0.0 ! ! D32 D(1,2,16,17) 161.8316 -DE/DX = 0.0 ! ! D33 D(1,2,16,18) -69.5216 -DE/DX = 0.0 ! ! D34 D(3,2,16,13) -85.6523 -DE/DX = 0.0 ! ! D35 D(3,2,16,17) 38.2463 -DE/DX = 0.0 ! ! D36 D(3,2,16,18) 166.8931 -DE/DX = 0.0 ! ! D37 D(8,2,16,13) 159.4343 -DE/DX = 0.0 ! ! D38 D(8,2,16,17) -76.6671 -DE/DX = 0.0 ! ! D39 D(8,2,16,18) 51.9796 -DE/DX = 0.0 ! ! D40 D(2,3,4,5) -1.2947 -DE/DX = 0.0 ! ! D41 D(2,3,4,9) 178.4077 -DE/DX = 0.0 ! ! D42 D(11,3,4,5) 179.3287 -DE/DX = 0.0 ! ! D43 D(11,3,4,9) -0.9689 -DE/DX = 0.0 ! ! D44 D(3,4,5,6) 0.0001 -DE/DX = 0.0 ! ! D45 D(3,4,5,10) 179.677 -DE/DX = 0.0 ! ! D46 D(9,4,5,6) -179.6768 -DE/DX = 0.0 ! ! D47 D(9,4,5,10) 0.0001 -DE/DX = 0.0 ! ! D48 D(4,5,6,1) 1.2963 -DE/DX = 0.0 ! ! D49 D(4,5,6,12) -179.327 -DE/DX = 0.0 ! ! D50 D(10,5,6,1) -178.4061 -DE/DX = 0.0 ! ! D51 D(10,5,6,12) 0.9707 -DE/DX = 0.0 ! ! D52 D(14,13,16,2) 56.8684 -DE/DX = 0.0 ! ! D53 D(14,13,16,17) -47.8259 -DE/DX = 0.0 ! ! D54 D(14,13,16,18) 153.0502 -DE/DX = 0.0 ! ! D55 D(15,13,16,2) 176.5015 -DE/DX = 0.0 ! ! D56 D(15,13,16,17) 71.8071 -DE/DX = 0.0 ! ! D57 D(15,13,16,18) -87.3167 -DE/DX = 0.0 ! ! D58 D(20,13,16,2) -67.8814 -DE/DX = 0.0 ! ! D59 D(20,13,16,17) -172.5757 -DE/DX = 0.0 ! ! D60 D(20,13,16,18) 28.3004 -DE/DX = 0.0 ! ! D61 D(14,13,20,1) -56.8712 -DE/DX = 0.0 ! ! D62 D(14,13,20,21) 47.8167 -DE/DX = 0.0 ! ! D63 D(14,13,20,22) -153.0496 -DE/DX = 0.0 ! ! D64 D(15,13,20,1) -176.5046 -DE/DX = 0.0 ! ! D65 D(15,13,20,21) -71.8167 -DE/DX = 0.0 ! ! D66 D(15,13,20,22) 87.317 -DE/DX = 0.0 ! ! D67 D(16,13,20,1) 67.8784 -DE/DX = 0.0 ! ! D68 D(16,13,20,21) 172.5663 -DE/DX = 0.0 ! ! D69 D(16,13,20,22) -28.3 -DE/DX = 0.0 ! ! D70 D(2,16,18,19) -99.5485 -DE/DX = 0.0 ! ! D71 D(2,16,18,22) 75.0135 -DE/DX = 0.0 ! ! D72 D(13,16,18,19) 166.5086 -DE/DX = 0.0 ! ! D73 D(13,16,18,22) -18.9293 -DE/DX = 0.0 ! ! D74 D(17,16,18,19) 8.379 -DE/DX = 0.0 ! ! D75 D(17,16,18,22) -177.059 -DE/DX = 0.0 ! ! D76 D(16,18,22,20) 0.0011 -DE/DX = 0.0 ! ! D77 D(16,18,22,23) -174.572 -DE/DX = 0.0 ! ! D78 D(19,18,22,20) 174.5739 -DE/DX = 0.0 ! ! D79 D(19,18,22,23) 0.0009 -DE/DX = 0.0 ! ! D80 D(1,20,22,18) -75.0112 -DE/DX = 0.0 ! ! D81 D(1,20,22,23) 99.551 -DE/DX = 0.0 ! ! D82 D(13,20,22,18) 18.9279 -DE/DX = 0.0 ! ! D83 D(13,20,22,23) -166.5099 -DE/DX = 0.0 ! ! D84 D(21,20,22,18) 177.0677 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 03 15:40:10 2016.