Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10312. 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 16-Nov-2016 ****************************************** %chk=H:\Third Year TS\Exercise 2\endo product minima 2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 -4.05488 0.51829 0. C -2.85429 1.21815 -0.60355 C -2.8521 2.77573 -0.6037 C -4.0507 3.47907 -0.0002 C -5.05152 2.66598 0.7542 C -5.0534 1.3343 0.75429 H -2.74724 0.8491 -1.65215 H -2.74407 3.14429 -1.65237 H -5.79173 3.25775 1.3029 H -5.79527 0.7447 1.30308 O -4.1989 4.67558 -0.12379 O -4.20648 -0.67781 -0.12346 C -0.59205 1.99378 -0.31277 C -1.53932 3.13052 0.19257 C -1.76195 2.66859 1.63545 C -1.76386 1.32274 1.6356 C -1.54253 0.85985 0.19283 H -0.4143 1.99341 -1.39309 H 0.38833 1.99245 0.18068 H -1.20274 4.16238 0.05839 H -1.89437 3.3593 2.44383 H -1.89825 0.63259 2.44414 H -1.20886 -0.17299 0.0589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,6) 1.4939 estimate D2E/DX2 ! ! R3 R(1,12) 1.212 estimate D2E/DX2 ! ! R4 R(2,3) 1.5576 estimate D2E/DX2 ! ! R5 R(2,7) 1.1168 estimate D2E/DX2 ! ! R6 R(2,17) 1.5759 estimate D2E/DX2 ! ! R7 R(3,4) 1.5151 estimate D2E/DX2 ! ! R8 R(3,8) 1.1168 estimate D2E/DX2 ! ! R9 R(3,14) 1.5759 estimate D2E/DX2 ! ! R10 R(4,5) 1.4939 estimate D2E/DX2 ! ! R11 R(4,11) 1.212 estimate D2E/DX2 ! ! R12 R(5,6) 1.3317 estimate D2E/DX2 ! ! R13 R(5,9) 1.0951 estimate D2E/DX2 ! ! R14 R(6,10) 1.0951 estimate D2E/DX2 ! ! R15 R(13,14) 1.5636 estimate D2E/DX2 ! ! R16 R(13,17) 1.5636 estimate D2E/DX2 ! ! R17 R(13,18) 1.0948 estimate D2E/DX2 ! ! R18 R(13,19) 1.0976 estimate D2E/DX2 ! ! R19 R(14,15) 1.5313 estimate D2E/DX2 ! ! R20 R(14,20) 1.0936 estimate D2E/DX2 ! ! R21 R(15,16) 1.3459 estimate D2E/DX2 ! ! R22 R(15,21) 1.0715 estimate D2E/DX2 ! ! R23 R(16,17) 1.5313 estimate D2E/DX2 ! ! R24 R(16,22) 1.0715 estimate D2E/DX2 ! ! R25 R(17,23) 1.0936 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.5846 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.9585 estimate D2E/DX2 ! ! A3 A(6,1,12) 120.4568 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.5857 estimate D2E/DX2 ! ! A5 A(1,2,7) 107.2981 estimate D2E/DX2 ! ! A6 A(1,2,17) 110.6878 estimate D2E/DX2 ! ! A7 A(3,2,7) 109.2829 estimate D2E/DX2 ! ! A8 A(3,2,17) 103.0767 estimate D2E/DX2 ! ! A9 A(7,2,17) 108.6375 estimate D2E/DX2 ! ! A10 A(2,3,4) 117.5855 estimate D2E/DX2 ! ! A11 A(2,3,8) 109.2833 estimate D2E/DX2 ! ! A12 A(2,3,14) 103.0767 estimate D2E/DX2 ! ! A13 A(4,3,8) 107.2986 estimate D2E/DX2 ! ! A14 A(4,3,14) 110.6866 estimate D2E/DX2 ! ! A15 A(8,3,14) 108.6382 estimate D2E/DX2 ! ! A16 A(3,4,5) 118.5849 estimate D2E/DX2 ! ! A17 A(3,4,11) 120.9585 estimate D2E/DX2 ! ! A18 A(5,4,11) 120.4565 estimate D2E/DX2 ! ! A19 A(4,5,6) 123.0408 estimate D2E/DX2 ! ! A20 A(4,5,9) 114.314 estimate D2E/DX2 ! ! A21 A(6,5,9) 122.6434 estimate D2E/DX2 ! ! A22 A(1,6,5) 123.0406 estimate D2E/DX2 ! ! A23 A(1,6,10) 114.3141 estimate D2E/DX2 ! ! A24 A(5,6,10) 122.6434 estimate D2E/DX2 ! ! A25 A(14,13,17) 93.1213 estimate D2E/DX2 ! ! A26 A(14,13,18) 114.6773 estimate D2E/DX2 ! ! A27 A(14,13,19) 113.3734 estimate D2E/DX2 ! ! A28 A(17,13,18) 114.6772 estimate D2E/DX2 ! ! A29 A(17,13,19) 113.3734 estimate D2E/DX2 ! ! A30 A(18,13,19) 107.3741 estimate D2E/DX2 ! ! A31 A(3,14,13) 100.2364 estimate D2E/DX2 ! ! A32 A(3,14,15) 106.6837 estimate D2E/DX2 ! ! A33 A(3,14,20) 114.0047 estimate D2E/DX2 ! ! A34 A(13,14,15) 99.9801 estimate D2E/DX2 ! ! A35 A(13,14,20) 117.376 estimate D2E/DX2 ! ! A36 A(15,14,20) 116.4219 estimate D2E/DX2 ! ! A37 A(14,15,16) 107.5761 estimate D2E/DX2 ! ! A38 A(14,15,21) 122.303 estimate D2E/DX2 ! ! A39 A(16,15,21) 130.1179 estimate D2E/DX2 ! ! A40 A(15,16,17) 107.5763 estimate D2E/DX2 ! ! A41 A(15,16,22) 130.1178 estimate D2E/DX2 ! ! A42 A(17,16,22) 122.303 estimate D2E/DX2 ! ! A43 A(2,17,13) 100.2357 estimate D2E/DX2 ! ! A44 A(2,17,16) 106.6846 estimate D2E/DX2 ! ! A45 A(2,17,23) 114.0048 estimate D2E/DX2 ! ! A46 A(13,17,16) 99.9801 estimate D2E/DX2 ! ! A47 A(13,17,23) 117.376 estimate D2E/DX2 ! ! A48 A(16,17,23) 116.4217 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -9.8604 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -133.4302 estimate D2E/DX2 ! ! D3 D(6,1,2,17) 108.1848 estimate D2E/DX2 ! ! D4 D(12,1,2,3) 170.1514 estimate D2E/DX2 ! ! D5 D(12,1,2,7) 46.5816 estimate D2E/DX2 ! ! D6 D(12,1,2,17) -71.8034 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 10.4298 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -170.0489 estimate D2E/DX2 ! ! D9 D(12,1,6,5) -169.5819 estimate D2E/DX2 ! ! D10 D(12,1,6,10) 9.9393 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 0.0037 estimate D2E/DX2 ! ! D12 D(1,2,3,8) -122.5592 estimate D2E/DX2 ! ! D13 D(1,2,3,14) 122.0451 estimate D2E/DX2 ! ! D14 D(7,2,3,4) 122.5657 estimate D2E/DX2 ! ! D15 D(7,2,3,8) 0.0029 estimate D2E/DX2 ! ! D16 D(7,2,3,14) -115.3928 estimate D2E/DX2 ! ! D17 D(17,2,3,4) -122.0395 estimate D2E/DX2 ! ! D18 D(17,2,3,8) 115.3977 estimate D2E/DX2 ! ! D19 D(17,2,3,14) 0.002 estimate D2E/DX2 ! ! D20 D(1,2,17,13) -163.5013 estimate D2E/DX2 ! ! D21 D(1,2,17,16) -59.7345 estimate D2E/DX2 ! ! D22 D(1,2,17,23) 70.2055 estimate D2E/DX2 ! ! D23 D(3,2,17,13) -36.9256 estimate D2E/DX2 ! ! D24 D(3,2,17,16) 66.8412 estimate D2E/DX2 ! ! D25 D(3,2,17,23) -163.2187 estimate D2E/DX2 ! ! D26 D(7,2,17,13) 78.9315 estimate D2E/DX2 ! ! D27 D(7,2,17,16) -177.3018 estimate D2E/DX2 ! ! D28 D(7,2,17,23) -47.3617 estimate D2E/DX2 ! ! D29 D(2,3,4,5) 9.8546 estimate D2E/DX2 ! ! D30 D(2,3,4,11) -170.1578 estimate D2E/DX2 ! ! D31 D(8,3,4,5) 133.4252 estimate D2E/DX2 ! ! D32 D(8,3,4,11) -46.5872 estimate D2E/DX2 ! ! D33 D(14,3,4,5) -108.1895 estimate D2E/DX2 ! ! D34 D(14,3,4,11) 71.7982 estimate D2E/DX2 ! ! D35 D(2,3,14,13) 36.9224 estimate D2E/DX2 ! ! D36 D(2,3,14,15) -66.8444 estimate D2E/DX2 ! ! D37 D(2,3,14,20) 163.2161 estimate D2E/DX2 ! ! D38 D(4,3,14,13) 163.4971 estimate D2E/DX2 ! ! D39 D(4,3,14,15) 59.7303 estimate D2E/DX2 ! ! D40 D(4,3,14,20) -70.2092 estimate D2E/DX2 ! ! D41 D(8,3,14,13) -78.9354 estimate D2E/DX2 ! ! D42 D(8,3,14,15) 177.2978 estimate D2E/DX2 ! ! D43 D(8,3,14,20) 47.3583 estimate D2E/DX2 ! ! D44 D(3,4,5,6) -10.4272 estimate D2E/DX2 ! ! D45 D(3,4,5,9) 170.051 estimate D2E/DX2 ! ! D46 D(11,4,5,6) 169.5851 estimate D2E/DX2 ! ! D47 D(11,4,5,9) -9.9367 estimate D2E/DX2 ! ! D48 D(4,5,6,1) -0.0005 estimate D2E/DX2 ! ! D49 D(4,5,6,10) -179.4823 estimate D2E/DX2 ! ! D50 D(9,5,6,1) 179.482 estimate D2E/DX2 ! ! D51 D(9,5,6,10) 0.0001 estimate D2E/DX2 ! ! D52 D(17,13,14,3) -58.3263 estimate D2E/DX2 ! ! D53 D(17,13,14,15) 50.8205 estimate D2E/DX2 ! ! D54 D(17,13,14,20) 177.6844 estimate D2E/DX2 ! ! D55 D(18,13,14,3) 60.6996 estimate D2E/DX2 ! ! D56 D(18,13,14,15) 169.8464 estimate D2E/DX2 ! ! D57 D(18,13,14,20) -63.2897 estimate D2E/DX2 ! ! D58 D(19,13,14,3) -175.4811 estimate D2E/DX2 ! ! D59 D(19,13,14,15) -66.3343 estimate D2E/DX2 ! ! D60 D(19,13,14,20) 60.5296 estimate D2E/DX2 ! ! D61 D(14,13,17,2) 58.3275 estimate D2E/DX2 ! ! D62 D(14,13,17,16) -50.8202 estimate D2E/DX2 ! ! D63 D(14,13,17,23) -177.6838 estimate D2E/DX2 ! ! D64 D(18,13,17,2) -60.6985 estimate D2E/DX2 ! ! D65 D(18,13,17,16) -169.8462 estimate D2E/DX2 ! ! D66 D(18,13,17,23) 63.2903 estimate D2E/DX2 ! ! D67 D(19,13,17,2) 175.4822 estimate D2E/DX2 ! ! D68 D(19,13,17,16) 66.3346 estimate D2E/DX2 ! ! D69 D(19,13,17,23) -60.529 estimate D2E/DX2 ! ! D70 D(3,14,15,16) 69.9582 estimate D2E/DX2 ! ! D71 D(3,14,15,21) -109.4775 estimate D2E/DX2 ! ! D72 D(13,14,15,16) -33.9938 estimate D2E/DX2 ! ! D73 D(13,14,15,21) 146.5705 estimate D2E/DX2 ! ! D74 D(20,14,15,16) -161.4957 estimate D2E/DX2 ! ! D75 D(20,14,15,21) 19.0686 estimate D2E/DX2 ! ! D76 D(14,15,16,17) 0.0005 estimate D2E/DX2 ! ! D77 D(14,15,16,22) -179.3762 estimate D2E/DX2 ! ! D78 D(21,15,16,17) 179.3768 estimate D2E/DX2 ! ! D79 D(21,15,16,22) 0.0001 estimate D2E/DX2 ! ! D80 D(15,16,17,2) -69.9585 estimate D2E/DX2 ! ! D81 D(15,16,17,13) 33.9929 estimate D2E/DX2 ! ! D82 D(15,16,17,23) 161.4947 estimate D2E/DX2 ! ! D83 D(22,16,17,2) 109.4776 estimate D2E/DX2 ! ! D84 D(22,16,17,13) -146.571 estimate D2E/DX2 ! ! D85 D(22,16,17,23) -19.0692 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.054878 0.518293 0.000000 2 6 0 -2.854286 1.218155 -0.603547 3 6 0 -2.852104 2.775734 -0.603696 4 6 0 -4.050696 3.479067 -0.000204 5 6 0 -5.051517 2.665980 0.754195 6 6 0 -5.053396 1.334305 0.754291 7 1 0 -2.747236 0.849101 -1.652154 8 1 0 -2.744074 3.144293 -1.652374 9 1 0 -5.791725 3.257755 1.302899 10 1 0 -5.795271 0.744699 1.303078 11 8 0 -4.198897 4.675582 -0.123785 12 8 0 -4.206477 -0.677808 -0.123462 13 6 0 -0.592049 1.993784 -0.312769 14 6 0 -1.539318 3.130517 0.192573 15 6 0 -1.761949 2.668591 1.635446 16 6 0 -1.763859 1.322737 1.635599 17 6 0 -1.542528 0.859848 0.192834 18 1 0 -0.414303 1.993408 -1.393091 19 1 0 0.388332 1.992455 0.180683 20 1 0 -1.202736 4.162377 0.058391 21 1 0 -1.894374 3.359304 2.443829 22 1 0 -1.898245 0.632588 2.444141 23 1 0 -1.208859 -0.172989 0.058898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515090 0.000000 3 C 2.628146 1.557581 0.000000 4 C 2.960777 2.628144 1.515092 0.000000 5 C 2.484886 2.960994 2.587147 1.493945 0.000000 6 C 1.493944 2.587141 2.961002 2.484889 1.331676 7 H 2.132832 1.116798 2.195945 3.368185 3.794901 8 H 3.368148 2.195949 1.116795 2.132839 3.368182 9 H 3.495545 4.052537 3.536781 2.185918 1.095072 10 H 2.185919 3.536774 4.052545 3.495548 2.132080 11 O 4.161624 3.740582 2.377728 1.211975 2.352936 12 O 1.211975 2.377725 3.740575 4.161619 3.558833 13 C 3.777047 2.409122 2.409135 3.777036 4.634341 14 C 3.631644 2.453584 1.575856 2.542768 3.587026 15 C 3.543443 2.882716 2.492724 2.927556 3.405564 16 C 2.927641 2.492738 2.882693 3.543337 3.659217 17 C 2.542783 1.575854 2.453583 3.631594 3.986257 18 H 4.167788 2.679163 2.679189 4.167814 5.154313 19 H 4.684860 3.424782 3.424792 4.684838 5.511307 20 H 4.627901 3.440090 2.254230 2.929372 4.187656 21 H 4.325670 3.846095 3.247339 3.261497 3.647343 22 H 3.261588 3.247354 3.846067 4.325542 4.115061 23 H 2.929362 2.254228 3.440095 4.627855 4.827961 6 7 8 9 10 6 C 0.000000 7 H 3.368200 0.000000 8 H 3.794873 2.295194 0.000000 9 H 2.132079 4.878818 4.246727 0.000000 10 H 1.095071 4.246741 4.878786 2.513059 0.000000 11 O 3.558837 4.368660 2.607286 2.565689 4.476180 12 O 2.352939 2.607247 4.368598 4.476178 2.565699 13 C 4.634344 2.783717 2.783779 5.589690 5.589695 14 C 3.986308 3.172845 2.203510 4.396815 5.003847 15 C 3.659286 3.884540 3.464191 4.086171 4.481017 16 C 3.405568 3.464200 3.884540 4.480925 4.086194 17 C 3.586996 2.203501 3.172884 5.003786 4.396786 18 H 5.154304 2.611346 2.611436 6.146837 6.146822 19 H 5.511315 3.807668 3.807728 6.407297 6.407309 20 H 4.828028 4.035993 2.517724 4.840037 5.858425 21 H 4.115165 4.879095 4.188926 4.062189 4.832646 22 H 3.647325 4.188949 4.879090 4.832507 4.062192 23 H 4.187597 2.517731 4.036050 5.858345 4.839970 11 12 13 14 15 11 O 0.000000 12 O 5.353395 0.000000 13 C 4.498567 4.498592 0.000000 14 C 3.092033 4.660145 1.563602 0.000000 15 C 3.614087 4.501984 2.370564 1.531281 0.000000 16 C 4.501823 3.614258 2.370565 2.323965 1.345855 17 C 4.660083 3.092095 1.563603 2.270671 2.323968 18 H 4.809194 4.809151 1.094847 2.252333 3.382907 19 H 5.323020 5.323070 1.097563 2.238562 2.682760 20 H 3.045250 5.699379 2.283308 1.093630 2.243038 21 H 3.692703 5.313669 3.340588 2.290537 1.071496 22 H 5.313478 3.692920 3.340592 3.382017 2.194965 23 H 5.699328 3.045293 2.283308 3.322683 3.296360 16 17 18 19 20 16 C 0.000000 17 C 1.531282 0.000000 18 H 3.382908 2.252334 0.000000 19 H 2.682765 2.238564 1.766632 0.000000 20 H 3.296362 3.322684 2.726326 2.693513 0.000000 21 H 2.194966 3.382019 4.333386 3.492972 2.610288 22 H 1.071497 2.290538 4.333389 3.492981 4.316821 23 H 2.243035 1.093630 2.726329 2.693510 4.335370 21 22 23 21 H 0.000000 22 H 2.726719 0.000000 23 H 4.316818 2.610286 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 -1.040643 -1.480201 -0.245094 2 6 0 0.156290 -0.778855 -0.854160 3 6 0 0.156592 0.778725 -0.854220 4 6 0 -1.040035 1.480576 -0.245127 5 6 0 -2.036363 0.666237 0.513855 6 6 0 -2.036634 -0.665439 0.513875 7 1 0 0.258918 -1.147718 -1.903276 8 1 0 0.259310 1.147476 -1.903364 9 1 0 -2.774730 1.257086 1.066026 10 1 0 -2.775243 -1.255972 1.066060 11 8 0 -1.190252 2.676918 -0.367943 12 8 0 -1.191370 -2.676477 -0.367927 13 6 0 2.418914 -0.000513 -0.573833 14 6 0 1.472629 1.135046 -0.064028 15 6 0 1.257253 0.672768 1.379833 16 6 0 1.256968 -0.673088 1.379909 17 6 0 1.472161 -1.135625 -0.063897 18 1 0 2.591646 -0.000611 -1.654968 19 1 0 3.401575 -0.000687 -0.084935 20 1 0 1.807339 2.167320 -0.199704 21 1 0 1.127747 1.363273 2.188866 22 1 0 1.127168 -1.363446 2.189022 23 1 0 1.806451 -2.168051 -0.199446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0772779 1.0615742 0.6805169 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 439.9685890907 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) = -0.301888844680E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9993 ********************************************************************** 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 -- -1.18735 -1.18520 -1.16479 -1.06337 -0.97757 Alpha occ. eigenvalues -- -0.95047 -0.91465 -0.87866 -0.80012 -0.77950 Alpha occ. eigenvalues -- -0.74165 -0.69547 -0.66753 -0.63561 -0.61448 Alpha occ. eigenvalues -- -0.61242 -0.60292 -0.56275 -0.56189 -0.53166 Alpha occ. eigenvalues -- -0.52986 -0.51582 -0.51271 -0.48696 -0.48632 Alpha occ. eigenvalues -- -0.46816 -0.46291 -0.45911 -0.43379 -0.42384 Alpha occ. eigenvalues -- -0.39462 -0.37921 -0.37643 Alpha virt. eigenvalues -- -0.04586 0.01036 0.01942 0.04370 0.08119 Alpha virt. eigenvalues -- 0.09189 0.09804 0.10354 0.11279 0.11290 Alpha virt. eigenvalues -- 0.12076 0.12984 0.13227 0.14438 0.15411 Alpha virt. eigenvalues -- 0.15647 0.15841 0.18265 0.18444 0.19385 Alpha virt. eigenvalues -- 0.19434 0.19530 0.19710 0.19712 0.20143 Alpha virt. eigenvalues -- 0.21321 0.21535 0.21795 0.21881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.481403 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.253798 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.253795 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.481402 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.231984 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.231985 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829403 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829404 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.815530 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.815530 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.460251 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.460250 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 4.309209 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.036315 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.179199 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.179198 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.036315 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856756 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.848688 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859998 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.844794 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.844795 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859999 Mulliken charges: 1 1 C 0.518597 2 C -0.253798 3 C -0.253795 4 C 0.518598 5 C -0.231984 6 C -0.231985 7 H 0.170597 8 H 0.170596 9 H 0.184470 10 H 0.184470 11 O -0.460251 12 O -0.460250 13 C -0.309209 14 C -0.036315 15 C -0.179199 16 C -0.179198 17 C -0.036315 18 H 0.143244 19 H 0.151312 20 H 0.140002 21 H 0.155206 22 H 0.155205 23 H 0.140001 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.518597 2 C -0.083201 3 C -0.083199 4 C 0.518598 5 C -0.047514 6 C -0.047515 11 O -0.460251 12 O -0.460250 13 C -0.014653 14 C 0.103688 15 C -0.023993 16 C -0.023993 17 C 0.103686 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5598 Y= -0.0003 Z= 0.3192 Tot= 1.5921 N-N= 4.399685890907D+02 E-N=-7.943051642391D+02 KE=-4.157682567176D+01 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 -0.000034479 -0.000048943 0.000002606 2 6 -0.000006905 -0.000011744 0.000055089 3 6 -0.000007084 0.000011946 0.000055871 4 6 -0.000034729 0.000050048 0.000002213 5 6 -0.000036517 0.000010656 -0.000024946 6 6 -0.000036769 -0.000010634 -0.000025049 7 1 -0.000000434 0.000000389 0.000004680 8 1 -0.000000339 -0.000000374 0.000004611 9 1 0.000010118 -0.000006593 -0.000015476 10 1 0.000010103 0.000006599 -0.000015359 11 8 -0.000032384 -0.000084001 -0.000039628 12 8 -0.000032083 0.000083480 -0.000039035 13 6 -0.000008890 -0.000000022 -0.000006198 14 6 0.000021084 -0.000016652 0.000035881 15 6 0.000086066 0.000006061 -0.000001339 16 6 0.000086112 -0.000007197 -0.000001459 17 6 0.000021044 0.000016979 0.000036122 18 1 -0.000007345 0.000000093 0.000019890 19 1 -0.000020848 0.000000073 -0.000013297 20 1 -0.000001688 -0.000003676 0.000002739 21 1 0.000013712 -0.000011391 -0.000020067 22 1 0.000013826 0.000011539 -0.000020427 23 1 -0.000001572 0.000003363 0.000002580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086112 RMS 0.000029404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124344 RMS 0.000038192 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00449 0.00675 0.00678 0.00733 0.01047 Eigenvalues --- 0.01418 0.01609 0.01713 0.01725 0.01826 Eigenvalues --- 0.02256 0.02896 0.02988 0.03872 0.04155 Eigenvalues --- 0.04215 0.04588 0.04610 0.05035 0.05327 Eigenvalues --- 0.05449 0.05609 0.06428 0.06753 0.07439 Eigenvalues --- 0.08505 0.09305 0.11567 0.12444 0.15996 Eigenvalues --- 0.15999 0.15999 0.16000 0.16237 0.19496 Eigenvalues --- 0.21764 0.22544 0.23016 0.23054 0.25000 Eigenvalues --- 0.25000 0.25128 0.25737 0.26572 0.28884 Eigenvalues --- 0.29936 0.30324 0.31891 0.31891 0.32399 Eigenvalues --- 0.32471 0.33953 0.34233 0.34233 0.34258 Eigenvalues --- 0.34396 0.34397 0.37042 0.37042 0.49291 Eigenvalues --- 0.56247 0.99029 0.99029 RFO step: Lambda=-4.31567192D-06 EMin= 4.49300907D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00297739 RMS(Int)= 0.00000407 Iteration 2 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86310 0.00005 0.00000 0.00010 0.00010 2.86321 R2 2.82315 -0.00002 0.00000 -0.00002 -0.00002 2.82312 R3 2.29030 -0.00007 0.00000 -0.00008 -0.00008 2.29023 R4 2.94340 0.00002 0.00000 -0.00021 -0.00021 2.94319 R5 2.11044 0.00000 0.00000 -0.00001 -0.00001 2.11043 R6 2.97793 0.00009 0.00000 0.00032 0.00032 2.97826 R7 2.86311 0.00005 0.00000 0.00010 0.00010 2.86321 R8 2.11044 0.00000 0.00000 -0.00001 -0.00001 2.11042 R9 2.97794 0.00009 0.00000 0.00032 0.00032 2.97826 R10 2.82315 -0.00002 0.00000 -0.00002 -0.00003 2.82312 R11 2.29030 -0.00007 0.00000 -0.00008 -0.00008 2.29023 R12 2.51650 -0.00004 0.00000 -0.00001 -0.00001 2.51649 R13 2.06939 -0.00002 0.00000 -0.00005 -0.00005 2.06933 R14 2.06938 -0.00002 0.00000 -0.00005 -0.00005 2.06933 R15 2.95478 -0.00003 0.00000 0.00005 0.00005 2.95483 R16 2.95478 -0.00003 0.00000 0.00006 0.00005 2.95484 R17 2.06896 -0.00002 0.00000 -0.00006 -0.00006 2.06890 R18 2.07409 -0.00002 0.00000 -0.00007 -0.00007 2.07402 R19 2.89370 -0.00003 0.00000 -0.00013 -0.00013 2.89357 R20 2.06666 0.00000 0.00000 -0.00001 -0.00001 2.06665 R21 2.54330 0.00000 0.00000 -0.00003 -0.00003 2.54327 R22 2.02483 -0.00002 0.00000 -0.00007 -0.00007 2.02477 R23 2.89370 -0.00003 0.00000 -0.00013 -0.00013 2.89357 R24 2.02484 -0.00002 0.00000 -0.00007 -0.00007 2.02477 R25 2.06666 0.00000 0.00000 -0.00001 -0.00001 2.06665 A1 2.06969 0.00006 0.00000 0.00021 0.00021 2.06990 A2 2.11112 -0.00002 0.00000 -0.00005 -0.00006 2.11106 A3 2.10237 -0.00004 0.00000 -0.00016 -0.00016 2.10220 A4 2.05226 -0.00004 0.00000 0.00013 0.00013 2.05239 A5 1.87271 -0.00004 0.00000 -0.00067 -0.00067 1.87204 A6 1.93187 0.00012 0.00000 0.00159 0.00158 1.93345 A7 1.90735 0.00002 0.00000 -0.00055 -0.00055 1.90680 A8 1.79903 -0.00001 0.00000 0.00005 0.00005 1.79908 A9 1.89608 -0.00005 0.00000 -0.00058 -0.00058 1.89550 A10 2.05225 -0.00004 0.00000 0.00013 0.00014 2.05239 A11 1.90735 0.00002 0.00000 -0.00055 -0.00055 1.90681 A12 1.79903 -0.00001 0.00000 0.00004 0.00004 1.79907 A13 1.87271 -0.00004 0.00000 -0.00067 -0.00068 1.87204 A14 1.93185 0.00012 0.00000 0.00159 0.00159 1.93344 A15 1.89609 -0.00005 0.00000 -0.00058 -0.00058 1.89551 A16 2.06970 0.00006 0.00000 0.00021 0.00020 2.06990 A17 2.11112 -0.00002 0.00000 -0.00005 -0.00006 2.11106 A18 2.10236 -0.00004 0.00000 -0.00015 -0.00016 2.10220 A19 2.14747 -0.00002 0.00000 0.00012 0.00013 2.14759 A20 1.99516 0.00000 0.00000 -0.00009 -0.00009 1.99507 A21 2.14053 0.00001 0.00000 -0.00004 -0.00004 2.14049 A22 2.14746 -0.00002 0.00000 0.00013 0.00013 2.14759 A23 1.99516 0.00000 0.00000 -0.00009 -0.00009 1.99507 A24 2.14053 0.00001 0.00000 -0.00004 -0.00004 2.14049 A25 1.62527 0.00002 0.00000 0.00006 0.00006 1.62533 A26 2.00150 0.00000 0.00000 -0.00004 -0.00004 2.00145 A27 1.97874 -0.00001 0.00000 0.00002 0.00002 1.97875 A28 2.00150 0.00000 0.00000 -0.00004 -0.00004 2.00146 A29 1.97874 -0.00001 0.00000 0.00002 0.00002 1.97875 A30 1.87403 0.00000 0.00000 0.00000 0.00000 1.87403 A31 1.74946 -0.00003 0.00000 -0.00045 -0.00045 1.74900 A32 1.86198 0.00010 0.00000 0.00101 0.00101 1.86299 A33 1.98976 -0.00003 0.00000 -0.00007 -0.00007 1.98969 A34 1.74498 -0.00003 0.00000 -0.00032 -0.00032 1.74466 A35 2.04860 0.00001 0.00000 -0.00007 -0.00007 2.04853 A36 2.03195 -0.00002 0.00000 -0.00008 -0.00008 2.03187 A37 1.87756 0.00000 0.00000 0.00006 0.00006 1.87762 A38 2.13459 -0.00001 0.00000 -0.00006 -0.00006 2.13453 A39 2.27099 0.00000 0.00000 0.00001 0.00001 2.27099 A40 1.87756 0.00000 0.00000 0.00005 0.00005 1.87761 A41 2.27098 0.00000 0.00000 0.00001 0.00001 2.27099 A42 2.13459 -0.00001 0.00000 -0.00006 -0.00006 2.13453 A43 1.74944 -0.00003 0.00000 -0.00044 -0.00044 1.74900 A44 1.86200 0.00010 0.00000 0.00100 0.00100 1.86299 A45 1.98976 -0.00003 0.00000 -0.00007 -0.00007 1.98969 A46 1.74498 -0.00003 0.00000 -0.00032 -0.00032 1.74466 A47 2.04860 0.00001 0.00000 -0.00007 -0.00007 2.04853 A48 2.03194 -0.00002 0.00000 -0.00008 -0.00008 2.03186 D1 -0.17210 0.00000 0.00000 0.00294 0.00294 -0.16916 D2 -2.32880 0.00004 0.00000 0.00413 0.00413 -2.32467 D3 1.88818 0.00006 0.00000 0.00435 0.00435 1.89253 D4 2.96970 -0.00004 0.00000 -0.00423 -0.00423 2.96547 D5 0.81300 -0.00001 0.00000 -0.00304 -0.00304 0.80996 D6 -1.25321 0.00001 0.00000 -0.00282 -0.00282 -1.25602 D7 0.18203 0.00000 0.00000 -0.00308 -0.00308 0.17895 D8 -2.96791 -0.00002 0.00000 -0.00347 -0.00347 -2.97139 D9 -2.95976 0.00005 0.00000 0.00405 0.00405 -2.95571 D10 0.17347 0.00003 0.00000 0.00366 0.00366 0.17713 D11 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00003 D12 -2.13906 0.00007 0.00000 0.00124 0.00124 -2.13782 D13 2.13009 0.00012 0.00000 0.00211 0.00211 2.13220 D14 2.13918 -0.00007 0.00000 -0.00131 -0.00131 2.13787 D15 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D16 -2.01398 0.00006 0.00000 0.00084 0.00084 -2.01314 D17 -2.12999 -0.00012 0.00000 -0.00218 -0.00218 -2.13217 D18 2.01407 -0.00006 0.00000 -0.00090 -0.00090 2.01317 D19 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D20 -2.85364 -0.00002 0.00000 -0.00128 -0.00128 -2.85492 D21 -1.04256 -0.00005 0.00000 -0.00153 -0.00153 -1.04410 D22 1.22532 -0.00001 0.00000 -0.00086 -0.00086 1.22446 D23 -0.64447 -0.00001 0.00000 -0.00019 -0.00019 -0.64466 D24 1.16660 -0.00003 0.00000 -0.00044 -0.00044 1.16616 D25 -2.84870 0.00001 0.00000 0.00023 0.00023 -2.84847 D26 1.37761 -0.00001 0.00000 -0.00103 -0.00103 1.37658 D27 -3.09450 -0.00003 0.00000 -0.00128 -0.00128 -3.09578 D28 -0.82662 0.00001 0.00000 -0.00061 -0.00061 -0.82723 D29 0.17200 0.00000 0.00000 -0.00288 -0.00288 0.16911 D30 -2.96981 0.00004 0.00000 0.00429 0.00429 -2.96552 D31 2.32871 -0.00004 0.00000 -0.00408 -0.00408 2.32463 D32 -0.81310 0.00001 0.00000 0.00309 0.00309 -0.81001 D33 -1.88826 -0.00006 0.00000 -0.00430 -0.00430 -1.89256 D34 1.25311 -0.00001 0.00000 0.00288 0.00288 1.25599 D35 0.64442 0.00001 0.00000 0.00024 0.00024 0.64466 D36 -1.16665 0.00003 0.00000 0.00049 0.00049 -1.16617 D37 2.84866 -0.00001 0.00000 -0.00019 -0.00019 2.84847 D38 2.85356 0.00003 0.00000 0.00134 0.00134 2.85490 D39 1.04249 0.00005 0.00000 0.00159 0.00159 1.04408 D40 -1.22538 0.00001 0.00000 0.00091 0.00091 -1.22447 D41 -1.37768 0.00001 0.00000 0.00109 0.00109 -1.37659 D42 3.09443 0.00004 0.00000 0.00134 0.00134 3.09577 D43 0.82656 0.00000 0.00000 0.00066 0.00066 0.82722 D44 -0.18199 0.00000 0.00000 0.00307 0.00307 -0.17892 D45 2.96795 0.00002 0.00000 0.00346 0.00346 2.97141 D46 2.95982 -0.00005 0.00000 -0.00406 -0.00406 2.95576 D47 -0.17343 -0.00003 0.00000 -0.00368 -0.00368 -0.17710 D48 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D49 -3.13256 0.00002 0.00000 0.00042 0.00042 -3.13214 D50 3.13255 -0.00002 0.00000 -0.00042 -0.00042 3.13213 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 -1.01799 -0.00005 0.00000 -0.00051 -0.00051 -1.01850 D53 0.88699 0.00004 0.00000 0.00035 0.00035 0.88734 D54 3.10118 0.00000 0.00000 -0.00005 -0.00005 3.10113 D55 1.05941 -0.00004 0.00000 -0.00054 -0.00054 1.05887 D56 2.96438 0.00004 0.00000 0.00032 0.00032 2.96470 D57 -1.10461 0.00000 0.00000 -0.00007 -0.00007 -1.10469 D58 -3.06272 -0.00005 0.00000 -0.00056 -0.00056 -3.06329 D59 -1.15775 0.00004 0.00000 0.00030 0.00030 -1.15745 D60 1.05644 0.00000 0.00000 -0.00010 -0.00010 1.05634 D61 1.01801 0.00005 0.00000 0.00049 0.00049 1.01850 D62 -0.88698 -0.00004 0.00000 -0.00036 -0.00036 -0.88734 D63 -3.10117 0.00000 0.00000 0.00004 0.00004 -3.10113 D64 -1.05939 0.00004 0.00000 0.00052 0.00052 -1.05887 D65 -2.96438 -0.00004 0.00000 -0.00033 -0.00033 -2.96471 D66 1.10462 0.00000 0.00000 0.00007 0.00007 1.10469 D67 3.06274 0.00005 0.00000 0.00054 0.00054 3.06329 D68 1.15776 -0.00004 0.00000 -0.00031 -0.00031 1.15745 D69 -1.05643 0.00000 0.00000 0.00009 0.00009 -1.05634 D70 1.22100 -0.00003 0.00000 -0.00052 -0.00052 1.22049 D71 -1.91074 -0.00003 0.00000 -0.00088 -0.00088 -1.91162 D72 -0.59330 -0.00001 0.00000 -0.00017 -0.00017 -0.59348 D73 2.55814 -0.00001 0.00000 -0.00054 -0.00054 2.55760 D74 -2.81863 0.00001 0.00000 0.00021 0.00021 -2.81842 D75 0.33281 0.00001 0.00000 -0.00015 -0.00015 0.33265 D76 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D77 -3.13071 0.00000 0.00000 -0.00040 -0.00040 -3.13110 D78 3.13072 0.00000 0.00000 0.00039 0.00039 3.13110 D79 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D80 -1.22101 0.00003 0.00000 0.00053 0.00053 -1.22047 D81 0.59329 0.00001 0.00000 0.00020 0.00020 0.59349 D82 2.81861 -0.00001 0.00000 -0.00018 -0.00018 2.81843 D83 1.91074 0.00003 0.00000 0.00088 0.00088 1.91162 D84 -2.55815 0.00001 0.00000 0.00054 0.00054 -2.55760 D85 -0.33282 -0.00001 0.00000 0.00016 0.00016 -0.33266 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.013483 0.001800 NO RMS Displacement 0.002975 0.001200 NO Predicted change in Energy=-2.158664D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.055471 0.518152 0.001874 2 6 0 -2.854468 1.218211 -0.600765 3 6 0 -2.852283 2.775678 -0.600919 4 6 0 -4.051302 3.479223 0.001613 5 6 0 -5.054902 2.665999 0.752136 6 6 0 -5.056773 1.334330 0.752261 7 1 0 -2.747951 0.849732 -1.649620 8 1 0 -2.744752 3.143653 -1.649846 9 1 0 -5.797434 3.257733 1.297681 10 1 0 -5.800963 0.744787 1.297916 11 8 0 -4.201484 4.675031 -0.125963 12 8 0 -4.209030 -0.677247 -0.125515 13 6 0 -0.592055 1.993797 -0.313672 14 6 0 -1.538279 3.130565 0.193631 15 6 0 -1.757229 2.668546 1.636966 16 6 0 -1.759114 1.322707 1.637100 17 6 0 -1.541470 0.859791 0.193858 18 1 0 -0.416585 1.993443 -1.394334 19 1 0 0.389329 1.992467 0.177697 20 1 0 -1.201873 4.162387 0.058770 21 1 0 -1.887285 3.359226 2.445716 22 1 0 -1.891110 0.632556 2.445987 23 1 0 -1.207964 -0.172999 0.059204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515145 0.000000 3 C 2.628202 1.557469 0.000000 4 C 2.961074 2.628202 1.515146 0.000000 5 C 2.484955 2.961138 2.587338 1.493931 0.000000 6 C 1.493931 2.587336 2.961141 2.484957 1.331671 7 H 2.132366 1.116790 2.195433 3.367420 3.793321 8 H 3.367405 2.195435 1.116788 2.132369 3.366670 9 H 3.495547 4.052751 3.537085 2.185824 1.095043 10 H 2.185825 3.537082 4.052753 3.495548 2.132027 11 O 4.161407 3.740253 2.377702 1.211935 2.352784 12 O 1.211935 2.377700 3.740249 4.161404 3.558520 13 C 3.777876 2.408832 2.408834 3.777868 4.637328 14 C 3.632867 2.453674 1.576027 2.544350 3.590875 15 C 3.546778 2.883547 2.493742 2.931612 3.414320 16 C 2.931643 2.493744 2.883552 3.546760 3.667399 17 C 2.544361 1.576025 2.453676 3.632856 3.989770 18 H 4.167418 2.678435 2.678437 4.167419 5.154964 19 H 4.686231 3.424572 3.424574 4.686220 5.515730 20 H 4.628899 3.440091 2.254330 2.930738 4.191153 21 H 4.329560 3.847133 3.248651 3.266651 3.658220 22 H 3.266685 3.248653 3.847137 4.329539 4.124755 23 H 2.930746 2.254329 3.440094 4.628889 4.831045 6 7 8 9 10 6 C 0.000000 7 H 3.366678 0.000000 8 H 3.793311 2.293923 0.000000 9 H 2.132027 4.876924 4.244973 0.000000 10 H 1.095043 4.244981 4.876914 2.512948 0.000000 11 O 3.558523 4.366601 2.605649 2.565649 4.475778 12 O 2.352785 2.605631 4.366574 4.475776 2.565655 13 C 4.637328 2.782361 2.782379 5.593743 5.593743 14 C 3.989777 3.172236 2.203215 4.401760 5.008179 15 C 3.667401 3.884748 3.464688 4.097012 4.490834 16 C 3.414327 3.464684 3.884757 4.490830 4.097020 17 C 3.590870 2.203204 3.172248 5.008170 4.401755 18 H 5.154963 2.609314 2.609336 6.148082 6.148079 19 H 5.515731 3.806240 3.806259 6.413368 6.413369 20 H 4.831054 4.035175 2.517471 4.844840 5.862346 21 H 4.124760 4.879558 4.189910 4.076462 4.844544 22 H 3.658225 4.189909 4.879566 4.844535 4.076470 23 H 4.191145 2.517463 4.035189 5.862335 4.844829 11 12 13 14 15 11 O 0.000000 12 O 5.352283 0.000000 13 C 4.500248 4.500265 0.000000 14 C 3.095186 4.661994 1.563630 0.000000 15 C 3.620536 4.506883 2.370212 1.531214 0.000000 16 C 4.506843 3.620596 2.370211 2.323945 1.345840 17 C 4.661975 3.095215 1.563632 2.270776 2.323942 18 H 4.808861 4.808859 1.094815 2.252305 3.382583 19 H 5.325778 5.325806 1.097524 2.238569 2.682211 20 H 3.048703 5.700790 2.283282 1.093624 2.242918 21 H 3.701403 5.319289 3.340096 2.290410 1.071462 22 H 5.319244 3.701480 3.340096 3.381959 2.194925 23 H 5.700776 3.048734 2.283284 3.322757 3.296271 16 17 18 19 20 16 C 0.000000 17 C 1.531211 0.000000 18 H 3.382582 2.252307 0.000000 19 H 2.682208 2.238572 1.766572 0.000000 20 H 3.296274 3.322757 2.726262 2.693440 0.000000 21 H 2.194925 3.381956 4.332932 3.492121 2.610051 22 H 1.071462 2.290408 4.332932 3.492120 4.316661 23 H 2.242913 1.093624 2.726266 2.693442 4.335390 21 22 23 21 H 0.000000 22 H 2.726673 0.000000 23 H 4.316657 2.610046 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 -1.041165 -1.480485 -0.241879 2 6 0 0.155166 -0.778754 -0.851820 3 6 0 0.155247 0.778715 -0.851843 4 6 0 -1.040996 1.480589 -0.241891 5 6 0 -2.038867 0.665946 0.514709 6 6 0 -2.038939 -0.665724 0.514722 7 1 0 0.255734 -1.147000 -1.901345 8 1 0 0.255835 1.146923 -1.901377 9 1 0 -2.778831 1.256630 1.064861 10 1 0 -2.778965 -1.256318 1.064884 11 8 0 -1.193573 2.676204 -0.368430 12 8 0 -1.193889 -2.676080 -0.368433 13 6 0 2.418251 -0.000137 -0.578561 14 6 0 1.473628 1.135309 -0.065348 15 6 0 1.264174 0.672873 1.379262 16 6 0 1.264107 -0.672968 1.379282 17 6 0 1.473504 -1.135468 -0.065313 18 1 0 2.587079 -0.000163 -1.660280 19 1 0 3.402636 -0.000183 -0.093230 20 1 0 1.807805 2.167596 -0.202177 21 1 0 1.138157 1.363308 2.188859 22 1 0 1.138015 -1.363365 2.188901 23 1 0 1.807571 -2.167794 -0.202109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0776381 1.0594326 0.6796528 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 439.8737470379 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: "H:\Third Year TS\Exercise 2\endo product minima 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 -0.000713 -0.000072 Ang= -0.08 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) = -0.301879853267E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9993 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 -0.000254857 0.000134433 -0.000517159 2 6 0.000123059 -0.000093103 0.000326629 3 6 0.000122915 0.000092689 0.000329430 4 6 -0.000255790 -0.000133548 -0.000517968 5 6 0.000111048 0.000020938 0.000157152 6 6 0.000110544 -0.000021274 0.000156312 7 1 -0.000003770 -0.000046223 -0.000037433 8 1 -0.000003124 0.000046459 -0.000037610 9 1 -0.000013209 -0.000000801 -0.000012163 10 1 -0.000013192 0.000000789 -0.000012141 11 8 0.000111926 0.000023399 0.000185085 12 8 0.000111733 -0.000023961 0.000185374 13 6 0.000043621 -0.000000501 -0.000034910 14 6 -0.000058253 -0.000039267 -0.000032192 15 6 -0.000028070 0.000033134 -0.000045073 16 6 -0.000030065 -0.000032361 -0.000044612 17 6 -0.000056904 0.000039260 -0.000032360 18 1 0.000011539 -0.000000080 -0.000000078 19 1 -0.000000484 -0.000000076 -0.000007716 20 1 -0.000014408 0.000000579 -0.000000502 21 1 -0.000000064 -0.000003045 -0.000003616 22 1 0.000000142 0.000003141 -0.000003549 23 1 -0.000014338 -0.000000582 -0.000000899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517968 RMS 0.000129955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119464 RMS 0.000036374 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 8.99D-07 DEPred=-2.16D-06 R=-4.17D-01 Trust test=-4.17D-01 RLast= 1.76D-02 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00449 0.00678 0.00702 0.01040 0.01418 Eigenvalues --- 0.01601 0.01706 0.01713 0.01825 0.02185 Eigenvalues --- 0.02256 0.02835 0.02896 0.03871 0.03956 Eigenvalues --- 0.04153 0.04603 0.04609 0.05061 0.05327 Eigenvalues --- 0.05449 0.05598 0.05913 0.06755 0.07452 Eigenvalues --- 0.08502 0.09155 0.11571 0.12447 0.15996 Eigenvalues --- 0.15997 0.15999 0.16000 0.16249 0.18605 Eigenvalues --- 0.21774 0.22547 0.23013 0.23123 0.24988 Eigenvalues --- 0.24999 0.25108 0.26225 0.26572 0.28870 Eigenvalues --- 0.29940 0.30478 0.31891 0.31971 0.32402 Eigenvalues --- 0.32488 0.33944 0.34227 0.34233 0.34255 Eigenvalues --- 0.34396 0.34396 0.37024 0.37042 0.49296 Eigenvalues --- 0.56227 0.98856 0.99029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.83158891D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.41419 0.58581 Iteration 1 RMS(Cart)= 0.00069646 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86321 -0.00007 -0.00006 0.00002 -0.00004 2.86317 R2 2.82312 -0.00002 0.00001 -0.00005 -0.00004 2.82309 R3 2.29023 -0.00001 0.00004 -0.00008 -0.00004 2.29019 R4 2.94319 0.00005 0.00012 -0.00016 -0.00004 2.94315 R5 2.11043 0.00005 0.00001 0.00005 0.00006 2.11049 R6 2.97826 -0.00012 -0.00019 0.00014 -0.00005 2.97821 R7 2.86321 -0.00007 -0.00006 0.00002 -0.00004 2.86317 R8 2.11042 0.00005 0.00001 0.00005 0.00006 2.11048 R9 2.97826 -0.00012 -0.00019 0.00014 -0.00005 2.97821 R10 2.82312 -0.00002 0.00001 -0.00005 -0.00004 2.82308 R11 2.29023 -0.00001 0.00004 -0.00008 -0.00004 2.29019 R12 2.51649 -0.00002 0.00001 -0.00003 -0.00002 2.51647 R13 2.06933 0.00000 0.00003 -0.00005 -0.00002 2.06931 R14 2.06933 0.00000 0.00003 -0.00005 -0.00002 2.06931 R15 2.95483 0.00003 -0.00003 0.00011 0.00008 2.95491 R16 2.95484 0.00003 -0.00003 0.00011 0.00008 2.95492 R17 2.06890 0.00000 0.00004 -0.00006 -0.00003 2.06887 R18 2.07402 0.00000 0.00004 -0.00008 -0.00004 2.07398 R19 2.89357 -0.00005 0.00007 -0.00020 -0.00013 2.89345 R20 2.06665 0.00000 0.00001 -0.00002 -0.00001 2.06664 R21 2.54327 0.00001 0.00002 -0.00002 0.00000 2.54327 R22 2.02477 0.00000 0.00004 -0.00007 -0.00004 2.02473 R23 2.89357 -0.00005 0.00008 -0.00020 -0.00013 2.89344 R24 2.02477 0.00000 0.00004 -0.00008 -0.00004 2.02473 R25 2.06665 0.00000 0.00001 -0.00002 -0.00001 2.06664 A1 2.06990 0.00001 -0.00012 0.00003 -0.00009 2.06981 A2 2.11106 0.00000 0.00004 0.00005 0.00008 2.11114 A3 2.10220 -0.00001 0.00010 -0.00007 0.00003 2.10223 A4 2.05239 -0.00001 -0.00008 -0.00013 -0.00020 2.05219 A5 1.87204 -0.00001 0.00039 -0.00072 -0.00033 1.87170 A6 1.93345 0.00002 -0.00093 0.00179 0.00086 1.93431 A7 1.90680 0.00002 0.00032 -0.00040 -0.00008 1.90672 A8 1.79908 0.00000 -0.00003 0.00005 0.00002 1.79910 A9 1.89550 -0.00001 0.00034 -0.00061 -0.00027 1.89523 A10 2.05239 -0.00001 -0.00008 -0.00012 -0.00020 2.05219 A11 1.90681 0.00002 0.00032 -0.00040 -0.00008 1.90672 A12 1.79907 0.00000 -0.00003 0.00005 0.00002 1.79910 A13 1.87204 -0.00001 0.00040 -0.00073 -0.00034 1.87170 A14 1.93344 0.00002 -0.00093 0.00180 0.00086 1.93430 A15 1.89551 -0.00001 0.00034 -0.00061 -0.00027 1.89524 A16 2.06990 0.00001 -0.00012 0.00003 -0.00009 2.06981 A17 2.11106 0.00000 0.00004 0.00005 0.00008 2.11114 A18 2.10220 -0.00001 0.00009 -0.00006 0.00003 2.10223 A19 2.14759 -0.00001 -0.00007 -0.00014 -0.00022 2.14737 A20 1.99507 0.00001 0.00005 0.00005 0.00010 1.99517 A21 2.14049 0.00000 0.00002 0.00009 0.00011 2.14060 A22 2.14759 -0.00001 -0.00007 -0.00014 -0.00022 2.14737 A23 1.99507 0.00001 0.00005 0.00005 0.00010 1.99517 A24 2.14049 0.00000 0.00002 0.00009 0.00011 2.14060 A25 1.62533 -0.00003 -0.00003 0.00002 -0.00001 1.62532 A26 2.00145 0.00001 0.00002 -0.00002 0.00001 2.00146 A27 1.97875 0.00001 -0.00001 0.00002 0.00002 1.97877 A28 2.00146 0.00001 0.00002 -0.00001 0.00001 2.00146 A29 1.97875 0.00001 -0.00001 0.00002 0.00002 1.97877 A30 1.87403 -0.00001 0.00000 -0.00003 -0.00003 1.87400 A31 1.74900 0.00001 0.00026 -0.00044 -0.00017 1.74883 A32 1.86299 -0.00003 -0.00059 0.00092 0.00033 1.86332 A33 1.98969 0.00000 0.00004 -0.00010 -0.00006 1.98963 A34 1.74466 0.00002 0.00019 -0.00028 -0.00009 1.74457 A35 2.04853 -0.00001 0.00004 -0.00002 0.00002 2.04855 A36 2.03187 0.00000 0.00005 -0.00008 -0.00003 2.03184 A37 1.87762 0.00000 -0.00003 0.00006 0.00003 1.87765 A38 2.13453 0.00000 0.00004 -0.00007 -0.00003 2.13450 A39 2.27099 0.00000 0.00000 0.00001 0.00000 2.27100 A40 1.87761 0.00000 -0.00003 0.00006 0.00003 1.87764 A41 2.27099 0.00000 -0.00001 0.00001 0.00000 2.27100 A42 2.13453 0.00000 0.00004 -0.00006 -0.00003 2.13450 A43 1.74900 0.00001 0.00026 -0.00043 -0.00017 1.74883 A44 1.86299 -0.00003 -0.00058 0.00091 0.00033 1.86332 A45 1.98969 0.00000 0.00004 -0.00010 -0.00006 1.98963 A46 1.74466 0.00002 0.00019 -0.00028 -0.00009 1.74457 A47 2.04853 -0.00001 0.00004 -0.00002 0.00002 2.04855 A48 2.03186 0.00001 0.00005 -0.00008 -0.00003 2.03183 D1 -0.16916 -0.00008 -0.00172 -0.00146 -0.00318 -0.17234 D2 -2.32467 -0.00009 -0.00242 -0.00023 -0.00265 -2.32732 D3 1.89253 -0.00008 -0.00255 -0.00006 -0.00261 1.88993 D4 2.96547 0.00008 0.00248 0.00088 0.00336 2.96883 D5 0.80996 0.00008 0.00178 0.00211 0.00389 0.81386 D6 -1.25602 0.00009 0.00165 0.00229 0.00394 -1.25209 D7 0.17895 0.00009 0.00181 0.00156 0.00337 0.18232 D8 -2.97139 0.00008 0.00203 0.00092 0.00296 -2.96843 D9 -2.95571 -0.00008 -0.00237 -0.00077 -0.00314 -2.95885 D10 0.17713 -0.00009 -0.00214 -0.00141 -0.00355 0.17358 D11 0.00003 0.00000 0.00002 -0.00004 -0.00002 0.00000 D12 -2.13782 0.00001 -0.00072 0.00138 0.00065 -2.13717 D13 2.13220 0.00002 -0.00124 0.00222 0.00098 2.13318 D14 2.13787 -0.00001 0.00077 -0.00145 -0.00069 2.13718 D15 0.00002 0.00000 0.00002 -0.00004 -0.00002 0.00000 D16 -2.01314 0.00001 -0.00049 0.00081 0.00032 -2.01283 D17 -2.13217 -0.00002 0.00128 -0.00229 -0.00102 -2.13319 D18 2.01317 -0.00001 0.00053 -0.00087 -0.00034 2.01282 D19 0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00001 D20 -2.85492 0.00000 0.00075 -0.00111 -0.00035 -2.85527 D21 -1.04410 0.00001 0.00090 -0.00132 -0.00042 -1.04452 D22 1.22446 -0.00001 0.00050 -0.00074 -0.00023 1.22423 D23 -0.64466 -0.00001 0.00011 -0.00020 -0.00009 -0.64475 D24 1.16616 0.00001 0.00026 -0.00042 -0.00016 1.16600 D25 -2.84847 -0.00001 -0.00014 0.00017 0.00003 -2.84844 D26 1.37658 0.00001 0.00061 -0.00089 -0.00028 1.37630 D27 -3.09578 0.00002 0.00075 -0.00110 -0.00035 -3.09613 D28 -0.82723 0.00000 0.00036 -0.00052 -0.00016 -0.82739 D29 0.16911 0.00008 0.00169 0.00152 0.00321 0.17232 D30 -2.96552 -0.00008 -0.00251 -0.00081 -0.00333 -2.96885 D31 2.32463 0.00009 0.00239 0.00029 0.00268 2.32730 D32 -0.81001 -0.00008 -0.00181 -0.00205 -0.00386 -0.81387 D33 -1.89256 0.00008 0.00252 0.00011 0.00263 -1.88993 D34 1.25599 -0.00009 -0.00168 -0.00222 -0.00391 1.25208 D35 0.64466 0.00001 -0.00014 0.00025 0.00011 0.64477 D36 -1.16617 -0.00001 -0.00029 0.00047 0.00018 -1.16599 D37 2.84847 0.00001 0.00011 -0.00012 -0.00001 2.84845 D38 2.85490 0.00000 -0.00079 0.00116 0.00038 2.85528 D39 1.04408 -0.00001 -0.00093 0.00138 0.00045 1.04453 D40 -1.22447 0.00001 -0.00053 0.00079 0.00025 -1.22422 D41 -1.37659 -0.00001 -0.00064 0.00094 0.00031 -1.37629 D42 3.09577 -0.00002 -0.00078 0.00116 0.00038 3.09614 D43 0.82722 0.00000 -0.00039 0.00057 0.00018 0.82740 D44 -0.17892 -0.00009 -0.00180 -0.00158 -0.00338 -0.18230 D45 2.97141 -0.00008 -0.00203 -0.00094 -0.00296 2.96844 D46 2.95576 0.00008 0.00238 0.00074 0.00312 2.95888 D47 -0.17710 0.00009 0.00215 0.00139 0.00354 -0.17357 D48 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D49 -3.13214 0.00002 -0.00024 0.00069 0.00045 -3.13169 D50 3.13213 -0.00002 0.00025 -0.00070 -0.00045 3.13168 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 -1.01850 0.00001 0.00030 -0.00050 -0.00020 -1.01870 D53 0.88734 -0.00002 -0.00021 0.00029 0.00009 0.88742 D54 3.10113 0.00000 0.00003 -0.00003 -0.00001 3.10112 D55 1.05887 0.00001 0.00031 -0.00051 -0.00019 1.05868 D56 2.96470 -0.00001 -0.00019 0.00028 0.00009 2.96479 D57 -1.10469 0.00000 0.00004 -0.00005 0.00000 -1.10469 D58 -3.06329 0.00001 0.00033 -0.00054 -0.00021 -3.06350 D59 -1.15745 -0.00001 -0.00017 0.00025 0.00007 -1.15738 D60 1.05634 0.00000 0.00006 -0.00008 -0.00002 1.05632 D61 1.01850 -0.00001 -0.00029 0.00048 0.00019 1.01869 D62 -0.88734 0.00002 0.00021 -0.00030 -0.00009 -0.88743 D63 -3.10113 0.00000 -0.00002 0.00003 0.00000 -3.10113 D64 -1.05887 -0.00001 -0.00030 0.00049 0.00019 -1.05868 D65 -2.96471 0.00001 0.00019 -0.00029 -0.00009 -2.96480 D66 1.10469 0.00000 -0.00004 0.00004 0.00000 1.10469 D67 3.06329 -0.00001 -0.00032 0.00052 0.00021 3.06349 D68 1.15745 0.00001 0.00018 -0.00025 -0.00007 1.15738 D69 -1.05634 0.00000 -0.00005 0.00007 0.00002 -1.05632 D70 1.22049 0.00001 0.00030 -0.00049 -0.00019 1.22030 D71 -1.91162 0.00001 0.00052 -0.00086 -0.00035 -1.91197 D72 -0.59348 0.00000 0.00010 -0.00016 -0.00006 -0.59353 D73 2.55760 0.00000 0.00032 -0.00053 -0.00021 2.55739 D74 -2.81842 -0.00001 -0.00012 0.00012 0.00000 -2.81842 D75 0.33265 -0.00001 0.00009 -0.00025 -0.00016 0.33250 D76 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 D77 -3.13110 0.00000 0.00023 -0.00041 -0.00017 -3.13128 D78 3.13110 0.00000 -0.00023 0.00040 0.00017 3.13127 D79 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D80 -1.22047 -0.00001 -0.00031 0.00050 0.00019 -1.22029 D81 0.59349 0.00000 -0.00012 0.00018 0.00006 0.59355 D82 2.81843 0.00001 0.00011 -0.00010 0.00001 2.81844 D83 1.91162 -0.00001 -0.00051 0.00086 0.00034 1.91197 D84 -2.55760 0.00000 -0.00032 0.00054 0.00022 -2.55739 D85 -0.33266 0.00001 -0.00009 0.00026 0.00016 -0.33250 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003811 0.001800 NO RMS Displacement 0.000697 0.001200 YES Predicted change in Energy=-2.798318D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.056469 0.518447 -0.000117 2 6 0 -2.854526 1.218222 -0.601153 3 6 0 -2.852339 2.775669 -0.601307 4 6 0 -4.052309 3.478937 -0.000404 5 6 0 -5.054577 2.666000 0.752168 6 6 0 -5.056444 1.334343 0.752305 7 1 0 -2.747255 0.849815 -1.649990 8 1 0 -2.744036 3.143566 -1.650215 9 1 0 -5.796235 3.257832 1.298770 10 1 0 -5.799755 0.744705 1.299030 11 8 0 -4.200830 4.675234 -0.125110 12 8 0 -4.208358 -0.677450 -0.124601 13 6 0 -0.592353 1.993803 -0.313460 14 6 0 -1.538679 3.130586 0.193748 15 6 0 -1.757616 2.668533 1.637003 16 6 0 -1.759497 1.322696 1.637128 17 6 0 -1.541862 0.859768 0.193959 18 1 0 -0.416738 1.993457 -1.394084 19 1 0 0.388959 1.992473 0.178006 20 1 0 -1.202285 4.162415 0.058958 21 1 0 -1.887534 3.359196 2.445765 22 1 0 -1.891347 0.632548 2.446017 23 1 0 -1.208363 -0.173025 0.059358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515123 0.000000 3 C 2.628005 1.557449 0.000000 4 C 2.960494 2.628007 1.515124 0.000000 5 C 2.484781 2.961042 2.587233 1.493912 0.000000 6 C 1.493912 2.587233 2.961041 2.484782 1.331658 7 H 2.132119 1.116821 2.195379 3.366985 3.793762 8 H 3.366980 2.195379 1.116819 2.132118 3.367212 9 H 3.495443 4.052576 3.536849 2.185867 1.095032 10 H 2.185869 3.536848 4.052575 3.495443 2.132070 11 O 4.161171 3.740333 2.377718 1.211914 2.352769 12 O 1.211914 2.377717 3.740330 4.161170 3.558577 13 C 3.778222 2.408675 2.408673 3.778217 4.636686 14 C 3.633198 2.453663 1.576002 2.545070 3.590155 15 C 3.547923 2.883740 2.493979 2.933168 3.413633 16 C 2.933167 2.493974 2.883753 3.547940 3.666767 17 C 2.545076 1.576001 2.453665 3.633204 3.989140 18 H 4.167307 2.678159 2.678152 4.167298 5.154441 19 H 4.686823 3.424434 3.424432 4.686819 5.515015 20 H 4.629079 3.440047 2.254262 2.931434 4.190460 21 H 4.330875 3.847409 3.249000 3.268690 3.657725 22 H 3.268691 3.248995 3.847422 4.330896 4.124327 23 H 2.931446 2.254261 3.440048 4.629085 4.830467 6 7 8 9 10 6 C 0.000000 7 H 3.367216 0.000000 8 H 3.793760 2.293753 0.000000 9 H 2.132070 4.877500 4.245643 0.000000 10 H 1.095032 4.245648 4.877500 2.513130 0.000000 11 O 3.558579 4.367147 2.606569 2.565498 4.475913 12 O 2.352770 2.606564 4.367139 4.475911 2.565501 13 C 4.636684 2.781838 2.781835 5.592623 5.592621 14 C 3.989128 3.172057 2.203010 4.400460 5.007080 15 C 3.666744 3.884771 3.464749 4.095377 4.489346 16 C 3.413636 3.464741 3.884779 4.489376 4.095372 17 C 3.590160 2.203002 3.172055 5.007095 4.400463 18 H 5.154443 2.608585 2.608576 6.147283 6.147285 19 H 5.515012 3.805664 3.805662 6.412009 6.412005 20 H 4.830451 4.034942 2.517206 4.843529 5.861336 21 H 4.124297 4.879685 4.190124 4.074778 4.843144 22 H 3.657733 4.190114 4.879693 4.843184 4.074777 23 H 4.190472 2.517193 4.034936 5.861355 4.843542 11 12 13 14 15 11 O 0.000000 12 O 5.352690 0.000000 13 C 4.499629 4.499639 0.000000 14 C 3.094295 4.661510 1.563672 0.000000 15 C 3.619556 4.506106 2.370107 1.531147 0.000000 16 C 4.506119 3.619557 2.370106 2.323914 1.345839 17 C 4.661512 3.094304 1.563674 2.270820 2.323910 18 H 4.808490 4.808504 1.094801 2.252337 3.382480 19 H 5.324965 5.324977 1.097504 2.238602 2.682073 20 H 3.047645 5.700392 2.283330 1.093618 2.242834 21 H 3.700364 5.318601 3.339927 2.290315 1.071443 22 H 5.318620 3.700366 3.339927 3.381905 2.194908 23 H 5.700395 3.047664 2.283332 3.322803 3.296225 16 17 18 19 20 16 C 0.000000 17 C 1.531144 0.000000 18 H 3.382479 2.252340 0.000000 19 H 2.682070 2.238603 1.766526 0.000000 20 H 3.296227 3.322803 2.726315 2.693489 0.000000 21 H 2.194908 3.381901 4.332773 3.491859 2.609899 22 H 1.071442 2.290313 4.332772 3.491857 4.316575 23 H 2.242830 1.093618 2.726318 2.693492 4.335445 21 22 23 21 H 0.000000 22 H 2.726651 0.000000 23 H 4.316572 2.609895 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 -1.042009 -1.480255 -0.243758 2 6 0 0.155211 -0.778723 -0.852129 3 6 0 0.155196 0.778726 -0.852132 4 6 0 -1.042036 1.480239 -0.243759 5 6 0 -2.038489 0.665811 0.514900 6 6 0 -2.038472 -0.665846 0.514908 7 1 0 0.256527 -1.146876 -1.901647 8 1 0 0.256501 1.146877 -1.901649 9 1 0 -2.777594 1.256541 1.066132 10 1 0 -2.777560 -1.256588 1.066149 11 8 0 -1.193015 2.676336 -0.367419 12 8 0 -1.192972 -2.676354 -0.367428 13 6 0 2.418018 0.000029 -0.578322 14 6 0 1.473235 1.135424 -0.065163 15 6 0 1.263865 0.672922 1.379367 16 6 0 1.263888 -0.672917 1.379362 17 6 0 1.473263 -1.135396 -0.065172 18 1 0 2.586960 0.000036 -1.660010 19 1 0 3.402346 0.000039 -0.092923 20 1 0 1.807332 2.167741 -0.201918 21 1 0 1.137966 1.363322 2.188988 22 1 0 1.138008 -1.363329 2.188976 23 1 0 1.807385 -2.167704 -0.201938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0775476 1.0596496 0.6797506 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 439.8814190204 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: "H:\Third Year TS\Exercise 2\endo product minima 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000009 -0.000032 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) = -0.301899744788E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9993 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 0.000156107 0.000016966 0.000137167 2 6 0.000003959 -0.000071697 0.000090894 3 6 0.000003941 0.000071589 0.000093841 4 6 0.000155581 -0.000017623 0.000136325 5 6 -0.000041978 -0.000001907 -0.000055397 6 6 -0.000042337 0.000002026 -0.000056325 7 1 0.000016475 -0.000040673 -0.000050029 8 1 0.000017201 0.000040977 -0.000050385 9 1 0.000013163 0.000003180 0.000019352 10 1 0.000013140 -0.000003298 0.000019271 11 8 -0.000022898 0.000018954 -0.000048677 12 8 -0.000023119 -0.000018959 -0.000048603 13 6 0.000040337 -0.000000595 -0.000042191 14 6 -0.000081420 -0.000028148 -0.000041972 15 6 -0.000050731 0.000031180 -0.000031819 16 6 -0.000052249 -0.000029962 -0.000031165 17 6 -0.000080112 0.000028009 -0.000042174 18 1 0.000015433 -0.000000119 -0.000005814 19 1 0.000005031 -0.000000093 -0.000001243 20 1 -0.000013755 0.000006875 -0.000001920 21 1 -0.000009080 0.000003397 0.000006444 22 1 -0.000008946 -0.000003374 0.000006640 23 1 -0.000013742 -0.000006705 -0.000002220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156107 RMS 0.000049939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158448 RMS 0.000028398 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.99D-06 DEPred=-2.80D-06 R= 7.11D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 2.5227D-01 4.4966D-02 Trust test= 7.11D-01 RLast= 1.50D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 0 Eigenvalues --- 0.00449 0.00678 0.00709 0.01048 0.01418 Eigenvalues --- 0.01607 0.01694 0.01713 0.01825 0.02256 Eigenvalues --- 0.02758 0.02896 0.03153 0.03871 0.04153 Eigenvalues --- 0.04265 0.04610 0.04691 0.05080 0.05327 Eigenvalues --- 0.05449 0.05539 0.05873 0.06756 0.07464 Eigenvalues --- 0.08499 0.09440 0.11522 0.12447 0.15996 Eigenvalues --- 0.15996 0.15999 0.16001 0.16251 0.18846 Eigenvalues --- 0.21771 0.22547 0.23012 0.23146 0.24991 Eigenvalues --- 0.25000 0.25115 0.26572 0.27831 0.28794 Eigenvalues --- 0.29935 0.31082 0.31891 0.32399 0.32459 Eigenvalues --- 0.32812 0.33954 0.34233 0.34234 0.34275 Eigenvalues --- 0.34396 0.34398 0.37041 0.37042 0.49309 Eigenvalues --- 0.56269 0.98929 0.99029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.94711144D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.56074 0.18516 0.25410 Iteration 1 RMS(Cart)= 0.00057095 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86317 -0.00007 -0.00001 -0.00013 -0.00014 2.86303 R2 2.82309 0.00001 0.00002 -0.00001 0.00002 2.82310 R3 2.29019 0.00003 0.00004 -0.00001 0.00002 2.29021 R4 2.94315 0.00006 0.00007 0.00014 0.00021 2.94337 R5 2.11049 0.00006 -0.00002 0.00014 0.00011 2.11060 R6 2.97821 -0.00016 -0.00006 -0.00032 -0.00039 2.97782 R7 2.86317 -0.00007 -0.00001 -0.00013 -0.00014 2.86303 R8 2.11048 0.00006 -0.00002 0.00014 0.00012 2.11060 R9 2.97821 -0.00016 -0.00006 -0.00033 -0.00039 2.97783 R10 2.82308 0.00001 0.00002 -0.00001 0.00002 2.82310 R11 2.29019 0.00003 0.00004 -0.00001 0.00002 2.29021 R12 2.51647 0.00002 0.00001 0.00000 0.00002 2.51648 R13 2.06931 0.00000 0.00002 -0.00001 0.00001 2.06932 R14 2.06931 0.00000 0.00002 -0.00001 0.00001 2.06932 R15 2.95491 0.00005 -0.00005 0.00010 0.00005 2.95496 R16 2.95492 0.00005 -0.00005 0.00009 0.00005 2.95496 R17 2.06887 0.00001 0.00003 -0.00001 0.00002 2.06889 R18 2.07398 0.00000 0.00004 -0.00002 0.00001 2.07400 R19 2.89345 -0.00002 0.00009 -0.00011 -0.00003 2.89342 R20 2.06664 0.00000 0.00001 0.00000 0.00001 2.06664 R21 2.54327 0.00002 0.00001 0.00002 0.00003 2.54330 R22 2.02473 0.00001 0.00003 -0.00001 0.00002 2.02475 R23 2.89344 -0.00002 0.00009 -0.00011 -0.00002 2.89342 R24 2.02473 0.00001 0.00003 -0.00001 0.00002 2.02475 R25 2.06664 0.00000 0.00001 0.00000 0.00000 2.06664 A1 2.06981 -0.00001 -0.00001 0.00003 0.00002 2.06983 A2 2.11114 0.00000 -0.00002 -0.00001 -0.00003 2.11111 A3 2.10223 0.00002 0.00003 -0.00002 0.00001 2.10225 A4 2.05219 0.00001 0.00006 -0.00002 0.00003 2.05222 A5 1.87170 0.00001 0.00032 -0.00014 0.00017 1.87188 A6 1.93431 -0.00004 -0.00078 0.00025 -0.00053 1.93378 A7 1.90672 0.00000 0.00017 0.00009 0.00027 1.90699 A8 1.79910 0.00000 -0.00002 0.00000 -0.00002 1.79907 A9 1.89523 0.00001 0.00027 -0.00018 0.00008 1.89531 A10 2.05219 0.00001 0.00005 -0.00002 0.00003 2.05222 A11 1.90672 0.00000 0.00018 0.00009 0.00026 1.90699 A12 1.79910 0.00000 -0.00002 0.00000 -0.00002 1.79907 A13 1.87170 0.00001 0.00032 -0.00015 0.00017 1.87188 A14 1.93430 -0.00004 -0.00078 0.00026 -0.00053 1.93377 A15 1.89524 0.00001 0.00027 -0.00019 0.00008 1.89532 A16 2.06981 -0.00001 -0.00001 0.00003 0.00002 2.06983 A17 2.11114 0.00000 -0.00002 -0.00002 -0.00003 2.11111 A18 2.10223 0.00002 0.00003 -0.00002 0.00001 2.10225 A19 2.14737 0.00000 0.00006 -0.00002 0.00005 2.14742 A20 1.99517 0.00000 -0.00002 0.00000 -0.00003 1.99514 A21 2.14060 0.00000 -0.00004 0.00002 -0.00002 2.14059 A22 2.14737 0.00000 0.00006 -0.00002 0.00005 2.14742 A23 1.99517 0.00000 -0.00002 0.00000 -0.00003 1.99515 A24 2.14060 0.00000 -0.00004 0.00002 -0.00002 2.14059 A25 1.62532 -0.00003 -0.00001 -0.00007 -0.00008 1.62524 A26 2.00146 0.00001 0.00001 0.00006 0.00006 2.00153 A27 1.97877 0.00001 -0.00001 0.00001 -0.00001 1.97876 A28 2.00146 0.00001 0.00001 0.00006 0.00006 2.00153 A29 1.97877 0.00001 -0.00001 0.00000 -0.00001 1.97876 A30 1.87400 -0.00001 0.00001 -0.00005 -0.00003 1.87397 A31 1.74883 0.00002 0.00019 0.00000 0.00019 1.74902 A32 1.86332 -0.00006 -0.00040 -0.00008 -0.00048 1.86284 A33 1.98963 0.00001 0.00004 -0.00008 -0.00003 1.98960 A34 1.74457 0.00003 0.00012 0.00008 0.00020 1.74477 A35 2.04855 -0.00001 0.00001 0.00009 0.00009 2.04864 A36 2.03184 0.00001 0.00003 0.00000 0.00003 2.03187 A37 1.87765 0.00000 -0.00003 0.00001 -0.00002 1.87762 A38 2.13450 0.00000 0.00003 -0.00001 0.00002 2.13452 A39 2.27100 0.00000 0.00000 0.00000 0.00000 2.27099 A40 1.87764 0.00000 -0.00003 0.00001 -0.00002 1.87762 A41 2.27100 0.00000 0.00000 0.00000 0.00000 2.27099 A42 2.13450 0.00000 0.00003 -0.00001 0.00002 2.13452 A43 1.74883 0.00002 0.00019 0.00000 0.00019 1.74902 A44 1.86332 -0.00006 -0.00040 -0.00008 -0.00048 1.86284 A45 1.98963 0.00001 0.00004 -0.00008 -0.00003 1.98960 A46 1.74457 0.00003 0.00012 0.00008 0.00020 1.74477 A47 2.04855 -0.00001 0.00001 0.00008 0.00009 2.04864 A48 2.03183 0.00001 0.00003 0.00000 0.00003 2.03187 D1 -0.17234 0.00003 0.00065 -0.00004 0.00061 -0.17173 D2 -2.32732 0.00000 0.00011 -0.00003 0.00009 -2.32723 D3 1.88993 0.00001 0.00004 0.00014 0.00018 1.89011 D4 2.96883 -0.00001 -0.00040 -0.00009 -0.00049 2.96834 D5 0.81386 -0.00003 -0.00094 -0.00008 -0.00101 0.81284 D6 -1.25209 -0.00003 -0.00101 0.00009 -0.00092 -1.25301 D7 0.18232 -0.00003 -0.00070 0.00004 -0.00065 0.18167 D8 -2.96843 -0.00001 -0.00042 0.00028 -0.00014 -2.96857 D9 -2.95885 0.00001 0.00035 0.00009 0.00044 -2.95841 D10 0.17358 0.00003 0.00063 0.00033 0.00096 0.17454 D11 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 D12 -2.13717 -0.00003 -0.00060 0.00012 -0.00048 -2.13765 D13 2.13318 -0.00004 -0.00097 0.00030 -0.00066 2.13252 D14 2.13718 0.00003 0.00063 -0.00014 0.00049 2.13767 D15 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 D16 -2.01283 -0.00001 -0.00035 0.00017 -0.00018 -2.01301 D17 -2.13319 0.00004 0.00100 -0.00032 0.00068 -2.13250 D18 2.01282 0.00001 0.00038 -0.00018 0.00020 2.01302 D19 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D20 -2.85527 0.00000 0.00048 -0.00016 0.00032 -2.85495 D21 -1.04452 0.00002 0.00057 -0.00009 0.00048 -1.04403 D22 1.22423 -0.00001 0.00032 -0.00022 0.00010 1.22433 D23 -0.64475 0.00000 0.00009 -0.00004 0.00004 -0.64471 D24 1.16600 0.00002 0.00018 0.00002 0.00021 1.16621 D25 -2.84844 -0.00001 -0.00007 -0.00011 -0.00018 -2.84862 D26 1.37630 0.00001 0.00039 -0.00002 0.00037 1.37667 D27 -3.09613 0.00003 0.00048 0.00005 0.00053 -3.09560 D28 -0.82739 0.00000 0.00023 -0.00008 0.00015 -0.82724 D29 0.17232 -0.00003 -0.00068 0.00006 -0.00062 0.17170 D30 -2.96885 0.00001 0.00037 0.00011 0.00048 -2.96837 D31 2.32730 0.00000 -0.00014 0.00004 -0.00010 2.32721 D32 -0.81387 0.00003 0.00091 0.00009 0.00100 -0.81286 D33 -1.88993 -0.00001 -0.00006 -0.00013 -0.00020 -1.89012 D34 1.25208 0.00003 0.00099 -0.00008 0.00091 1.25299 D35 0.64477 0.00000 -0.00011 0.00004 -0.00007 0.64470 D36 -1.16599 -0.00002 -0.00020 -0.00002 -0.00023 -1.16621 D37 2.84845 0.00001 0.00005 0.00011 0.00016 2.84861 D38 2.85528 0.00000 -0.00051 0.00017 -0.00034 2.85494 D39 1.04453 -0.00003 -0.00060 0.00010 -0.00050 1.04402 D40 -1.22422 0.00001 -0.00034 0.00023 -0.00012 -1.22433 D41 -1.37629 -0.00001 -0.00041 0.00002 -0.00039 -1.37668 D42 3.09614 -0.00003 -0.00050 -0.00005 -0.00055 3.09559 D43 0.82740 0.00000 -0.00025 0.00008 -0.00016 0.82724 D44 -0.18230 0.00003 0.00070 -0.00006 0.00065 -0.18165 D45 2.96844 0.00001 0.00042 -0.00028 0.00014 2.96859 D46 2.95888 -0.00001 -0.00034 -0.00011 -0.00045 2.95843 D47 -0.17357 -0.00003 -0.00062 -0.00033 -0.00095 -0.17452 D48 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D49 -3.13169 -0.00002 -0.00030 -0.00025 -0.00055 -3.13224 D50 3.13168 0.00002 0.00031 0.00025 0.00055 3.13223 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 -1.01870 0.00002 0.00022 -0.00003 0.00019 -1.01851 D53 0.88742 -0.00003 -0.00013 -0.00009 -0.00022 0.88720 D54 3.10112 0.00000 0.00002 0.00002 0.00003 3.10116 D55 1.05868 0.00003 0.00022 0.00001 0.00023 1.05891 D56 2.96479 -0.00003 -0.00012 -0.00005 -0.00017 2.96462 D57 -1.10469 0.00000 0.00002 0.00006 0.00008 -1.10461 D58 -3.06350 0.00003 0.00024 0.00000 0.00024 -3.06326 D59 -1.15738 -0.00002 -0.00011 -0.00006 -0.00017 -1.15755 D60 1.05632 0.00000 0.00003 0.00005 0.00008 1.05640 D61 1.01869 -0.00002 -0.00021 0.00003 -0.00018 1.01851 D62 -0.88743 0.00003 0.00013 0.00010 0.00023 -0.88720 D63 -3.10113 0.00000 -0.00001 -0.00002 -0.00003 -3.10115 D64 -1.05868 -0.00003 -0.00021 -0.00001 -0.00023 -1.05891 D65 -2.96480 0.00003 0.00012 0.00006 0.00018 -2.96462 D66 1.10469 0.00000 -0.00002 -0.00006 -0.00008 1.10461 D67 3.06349 -0.00003 -0.00023 0.00000 -0.00023 3.06327 D68 1.15738 0.00003 0.00011 0.00007 0.00018 1.15756 D69 -1.05632 -0.00001 -0.00003 -0.00005 -0.00008 -1.05640 D70 1.22030 0.00002 0.00021 0.00003 0.00024 1.22054 D71 -1.91197 0.00002 0.00038 0.00008 0.00045 -1.91151 D72 -0.59353 0.00001 0.00007 0.00002 0.00009 -0.59344 D73 2.55739 0.00001 0.00023 0.00007 0.00030 2.55769 D74 -2.81842 -0.00001 -0.00005 -0.00015 -0.00020 -2.81863 D75 0.33250 -0.00001 0.00011 -0.00010 0.00001 0.33250 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 -3.13128 0.00000 0.00018 0.00005 0.00023 -3.13105 D78 3.13127 0.00000 -0.00017 -0.00005 -0.00022 3.13105 D79 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D80 -1.22029 -0.00002 -0.00022 -0.00004 -0.00026 -1.22055 D81 0.59355 -0.00001 -0.00008 -0.00003 -0.00011 0.59344 D82 2.81844 0.00001 0.00004 0.00014 0.00018 2.81862 D83 1.91197 -0.00002 -0.00037 -0.00008 -0.00045 1.91151 D84 -2.55739 -0.00001 -0.00023 -0.00007 -0.00030 -2.55769 D85 -0.33250 0.00001 -0.00011 0.00010 -0.00001 -0.33251 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003143 0.001800 NO RMS Displacement 0.000571 0.001200 YES Predicted change in Energy=-4.302307D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.055881 0.518376 0.000305 2 6 0 -2.854384 1.218165 -0.601418 3 6 0 -2.852198 2.775726 -0.601566 4 6 0 -4.051719 3.479001 0.000036 5 6 0 -5.053987 2.665996 0.752554 6 6 0 -5.055856 1.334332 0.752679 7 1 0 -2.747247 0.849462 -1.650229 8 1 0 -2.744036 3.143927 -1.650447 9 1 0 -5.795371 3.257813 1.299554 10 1 0 -5.798897 0.744702 1.299793 11 8 0 -4.200505 4.675239 -0.125037 12 8 0 -4.208037 -0.677459 -0.124563 13 6 0 -0.592208 1.993797 -0.313465 14 6 0 -1.538747 3.130562 0.193466 15 6 0 -1.758576 2.668553 1.636585 16 6 0 -1.760471 1.322701 1.636715 17 6 0 -1.541938 0.859795 0.193687 18 1 0 -0.416167 1.993444 -1.394030 19 1 0 0.388935 1.992466 0.178357 20 1 0 -1.202443 4.162441 0.058813 21 1 0 -1.889172 3.359226 2.445243 22 1 0 -1.893010 0.632556 2.445508 23 1 0 -1.208534 -0.173052 0.059236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515048 0.000000 3 C 2.628066 1.557562 0.000000 4 C 2.960628 2.628067 1.515049 0.000000 5 C 2.484827 2.961032 2.587191 1.493921 0.000000 6 C 1.493921 2.587190 2.961032 2.484828 1.331666 7 H 2.132230 1.116882 2.195723 3.367417 3.793970 8 H 3.367407 2.195722 1.116880 2.132230 3.367299 9 H 3.495481 4.052563 3.536798 2.185863 1.095037 10 H 2.185863 3.536796 4.052562 3.495481 2.132073 11 O 4.161266 3.740367 2.377638 1.211927 2.352797 12 O 1.211927 2.377637 3.740364 4.161265 3.558604 13 C 3.777877 2.408726 2.408728 3.777874 4.636348 14 C 3.632739 2.453569 1.575798 2.544377 3.589612 15 C 3.546588 2.883241 2.493355 2.931488 3.411928 16 C 2.931499 2.493354 2.883237 3.546572 3.665165 17 C 2.544381 1.575796 2.453569 3.632732 3.988632 18 H 4.167435 2.678469 2.678472 4.167438 5.154563 19 H 4.686260 3.424428 3.424430 4.686256 5.514413 20 H 4.628687 3.439997 2.254057 2.930686 4.189871 21 H 4.329293 3.846806 3.248220 3.266495 3.655382 22 H 3.266507 3.248220 3.846801 4.329273 4.122226 23 H 2.930688 2.254056 3.439997 4.628682 4.829947 6 7 8 9 10 6 C 0.000000 7 H 3.367305 0.000000 8 H 3.793963 2.294467 0.000000 9 H 2.132073 4.877749 4.245718 0.000000 10 H 1.095037 4.245724 4.877742 2.513113 0.000000 11 O 3.558605 4.367464 2.606357 2.565571 4.475949 12 O 2.352797 2.606349 4.367449 4.475947 2.565574 13 C 4.636347 2.782199 2.782209 5.592180 5.592178 14 C 3.988637 3.172239 2.202933 4.399827 5.006512 15 C 3.665173 3.884547 3.464346 4.093474 4.487631 16 C 3.411924 3.464345 3.884547 4.487623 4.093469 17 C 3.589607 2.202930 3.172244 5.006508 4.399820 18 H 5.154562 2.609265 2.609279 6.147346 6.147343 19 H 5.514412 3.806024 3.806034 6.411227 6.411225 20 H 4.829953 4.035229 2.517033 4.842807 5.860748 21 H 4.122240 4.879354 4.189489 4.072012 4.840841 22 H 3.655373 4.189490 4.879352 4.840827 4.072001 23 H 4.189864 2.517031 4.035236 5.860742 4.842798 11 12 13 14 15 11 O 0.000000 12 O 5.352704 0.000000 13 C 4.499494 4.499502 0.000000 14 C 3.093934 4.661253 1.563698 0.000000 15 C 3.618442 4.505253 2.370317 1.531134 0.000000 16 C 4.505225 3.618470 2.370319 2.323896 1.345854 17 C 4.661242 3.093948 1.563698 2.270770 2.323896 18 H 4.808699 4.808696 1.094812 2.252414 3.382671 19 H 5.324686 5.324699 1.097511 2.238627 2.682411 20 H 3.047153 5.700163 2.283418 1.093621 2.242844 21 H 3.698715 5.317506 3.340206 2.290324 1.071453 22 H 5.317473 3.698750 3.340208 3.381897 2.194929 23 H 5.700156 3.047167 2.283418 3.322788 3.296255 16 17 18 19 20 16 C 0.000000 17 C 1.531133 0.000000 18 H 3.382672 2.252414 0.000000 19 H 2.682413 2.238627 1.766520 0.000000 20 H 3.296255 3.322789 2.726450 2.693616 0.000000 21 H 2.194930 3.381898 4.333027 3.492360 2.609942 22 H 1.071453 2.290324 4.333028 3.492363 4.316629 23 H 2.242844 1.093621 2.726451 2.693615 4.335497 21 22 23 21 H 0.000000 22 H 2.726673 0.000000 23 H 4.316629 2.609943 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 -1.041476 -1.480283 -0.243716 2 6 0 0.155555 -0.778793 -0.852320 3 6 0 0.155604 0.778770 -0.852331 4 6 0 -1.041375 1.480345 -0.243723 5 6 0 -2.038151 0.665899 0.514510 6 6 0 -2.038194 -0.665766 0.514517 7 1 0 0.257121 -1.147255 -1.901770 8 1 0 0.257183 1.147211 -1.901785 9 1 0 -2.777165 1.256650 1.065853 10 1 0 -2.777243 -1.256464 1.065869 11 8 0 -1.192524 2.676389 -0.367816 12 8 0 -1.192712 -2.676315 -0.367816 13 6 0 2.418296 -0.000083 -0.577401 14 6 0 1.473151 1.135337 -0.064886 15 6 0 1.262319 0.672899 1.379438 16 6 0 1.262271 -0.672955 1.379449 17 6 0 1.473075 -1.135433 -0.064866 18 1 0 2.588075 -0.000099 -1.658968 19 1 0 3.402272 -0.000112 -0.091271 20 1 0 1.807254 2.167689 -0.201385 21 1 0 1.135462 1.363320 2.188905 22 1 0 1.135365 -1.363353 2.188929 23 1 0 1.807111 -2.167809 -0.201345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0775424 1.0600780 0.6799126 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 439.9043346563 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: "H:\Third Year TS\Exercise 2\endo product minima 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000176 0.000021 Ang= 0.02 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) = -0.301904093178E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 0.9993 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 0.000001840 0.000016807 -0.000001878 2 6 -0.000003152 -0.000013153 0.000019752 3 6 -0.000002980 0.000013281 0.000020741 4 6 0.000001670 -0.000016931 -0.000002170 5 6 -0.000003741 -0.000000482 0.000005579 6 6 -0.000003745 0.000000547 0.000005341 7 1 -0.000001780 -0.000003928 -0.000023527 8 1 -0.000001505 0.000004187 -0.000023951 9 1 0.000000008 0.000000208 -0.000000526 10 1 -0.000000090 -0.000000255 -0.000000642 11 8 -0.000003959 0.000016286 -0.000001776 12 8 -0.000004009 -0.000016367 -0.000001658 13 6 0.000016765 -0.000000224 0.000000745 14 6 -0.000002483 -0.000009928 -0.000014550 15 6 -0.000000525 0.000004516 0.000010288 16 6 0.000000088 -0.000004485 0.000010537 17 6 -0.000002446 0.000009863 -0.000014415 18 1 0.000000848 0.000000010 0.000004440 19 1 -0.000002420 0.000000028 0.000000048 20 1 0.000007409 0.000004995 0.000000295 21 1 -0.000001578 -0.000000367 0.000003514 22 1 -0.000001589 0.000000330 0.000003477 23 1 0.000007373 -0.000004939 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023951 RMS 0.000008495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023728 RMS 0.000004418 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.35D-07 DEPred=-4.30D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.91D-03 DXMaxT set to 1.50D-01 ITU= 0 1 -1 0 Eigenvalues --- 0.00449 0.00678 0.00704 0.01047 0.01418 Eigenvalues --- 0.01606 0.01698 0.01713 0.01825 0.02256 Eigenvalues --- 0.02798 0.02896 0.03152 0.03871 0.04153 Eigenvalues --- 0.04264 0.04610 0.04815 0.05062 0.05327 Eigenvalues --- 0.05449 0.05619 0.05930 0.06754 0.07499 Eigenvalues --- 0.08501 0.09410 0.11306 0.12447 0.15994 Eigenvalues --- 0.15996 0.15999 0.16000 0.16248 0.18953 Eigenvalues --- 0.21770 0.22547 0.23013 0.23112 0.24955 Eigenvalues --- 0.25000 0.25050 0.26572 0.27769 0.29350 Eigenvalues --- 0.29936 0.30993 0.31890 0.31918 0.32400 Eigenvalues --- 0.32871 0.33963 0.34231 0.34233 0.34295 Eigenvalues --- 0.34396 0.34528 0.37028 0.37042 0.49296 Eigenvalues --- 0.56255 0.98905 0.99029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.90341 0.04236 0.01872 0.03551 Iteration 1 RMS(Cart)= 0.00008080 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86303 0.00000 0.00001 0.00000 0.00001 2.86304 R2 2.82310 0.00001 0.00000 0.00001 0.00001 2.82312 R3 2.29021 0.00002 0.00000 0.00001 0.00002 2.29023 R4 2.94337 0.00001 -0.00001 0.00006 0.00005 2.94341 R5 2.11060 0.00002 -0.00001 0.00008 0.00007 2.11067 R6 2.97782 0.00001 0.00003 0.00000 0.00003 2.97785 R7 2.86303 0.00000 0.00001 0.00000 0.00001 2.86304 R8 2.11060 0.00002 -0.00001 0.00008 0.00007 2.11067 R9 2.97783 0.00001 0.00003 0.00000 0.00002 2.97785 R10 2.82310 0.00001 0.00000 0.00001 0.00001 2.82312 R11 2.29021 0.00002 0.00000 0.00001 0.00002 2.29023 R12 2.51648 0.00000 0.00000 0.00000 0.00000 2.51648 R13 2.06932 0.00000 0.00000 0.00000 0.00000 2.06932 R14 2.06932 0.00000 0.00000 0.00000 0.00000 2.06932 R15 2.95496 0.00000 -0.00001 0.00002 0.00001 2.95497 R16 2.95496 0.00000 -0.00001 0.00001 0.00000 2.95497 R17 2.06889 0.00000 0.00000 -0.00001 -0.00001 2.06888 R18 2.07400 0.00000 0.00000 -0.00001 -0.00001 2.07399 R19 2.89342 0.00001 0.00001 0.00003 0.00004 2.89347 R20 2.06664 0.00001 0.00000 0.00002 0.00002 2.06666 R21 2.54330 0.00000 0.00000 0.00001 0.00001 2.54331 R22 2.02475 0.00000 0.00000 0.00000 0.00001 2.02476 R23 2.89342 0.00001 0.00001 0.00003 0.00004 2.89347 R24 2.02475 0.00000 0.00000 0.00000 0.00001 2.02476 R25 2.06664 0.00001 0.00000 0.00002 0.00002 2.06666 A1 2.06983 0.00000 0.00000 0.00001 0.00001 2.06984 A2 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A3 2.10225 0.00000 0.00000 -0.00001 -0.00001 2.10223 A4 2.05222 0.00000 0.00000 -0.00002 -0.00002 2.05221 A5 1.87188 0.00000 0.00003 -0.00002 0.00000 1.87188 A6 1.93378 0.00000 -0.00005 0.00005 0.00000 1.93378 A7 1.90699 0.00000 0.00000 -0.00002 -0.00002 1.90696 A8 1.79907 0.00000 0.00000 -0.00001 -0.00001 1.79906 A9 1.89531 0.00000 0.00003 0.00003 0.00006 1.89537 A10 2.05222 0.00000 0.00000 -0.00002 -0.00002 2.05221 A11 1.90699 0.00000 0.00000 -0.00002 -0.00002 1.90696 A12 1.79907 0.00000 0.00000 -0.00001 -0.00001 1.79906 A13 1.87188 0.00000 0.00003 -0.00002 0.00001 1.87188 A14 1.93377 0.00000 -0.00005 0.00005 0.00000 1.93377 A15 1.89532 0.00000 0.00003 0.00003 0.00006 1.89537 A16 2.06983 0.00000 0.00000 0.00001 0.00001 2.06984 A17 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A18 2.10225 0.00000 0.00000 -0.00001 -0.00001 2.10223 A19 2.14742 0.00000 0.00000 -0.00001 -0.00001 2.14741 A20 1.99514 0.00000 0.00000 0.00000 0.00000 1.99515 A21 2.14059 0.00000 0.00000 0.00001 0.00001 2.14059 A22 2.14742 0.00000 0.00000 -0.00001 -0.00001 2.14741 A23 1.99515 0.00000 0.00000 0.00000 0.00000 1.99515 A24 2.14059 0.00000 0.00000 0.00001 0.00001 2.14059 A25 1.62524 0.00000 0.00001 -0.00002 -0.00002 1.62522 A26 2.00153 0.00000 -0.00001 0.00002 0.00001 2.00154 A27 1.97876 0.00000 0.00000 -0.00001 -0.00001 1.97876 A28 2.00153 0.00000 -0.00001 0.00002 0.00001 2.00154 A29 1.97876 0.00000 0.00000 -0.00001 -0.00001 1.97876 A30 1.87397 0.00000 0.00000 0.00000 0.00000 1.87397 A31 1.74902 0.00001 0.00001 0.00007 0.00007 1.74909 A32 1.86284 0.00000 -0.00001 -0.00002 -0.00003 1.86281 A33 1.98960 0.00000 0.00001 0.00002 0.00003 1.98962 A34 1.74477 0.00000 0.00000 -0.00001 -0.00001 1.74476 A35 2.04864 0.00000 -0.00001 -0.00003 -0.00004 2.04860 A36 2.03187 0.00000 0.00000 -0.00002 -0.00001 2.03185 A37 1.87762 0.00000 0.00000 -0.00001 -0.00001 1.87761 A38 2.13452 0.00000 0.00000 0.00002 0.00002 2.13454 A39 2.27099 0.00000 0.00000 -0.00001 -0.00001 2.27098 A40 1.87762 0.00000 0.00000 -0.00001 -0.00001 1.87761 A41 2.27099 0.00000 0.00000 -0.00001 -0.00001 2.27098 A42 2.13452 0.00000 0.00000 0.00002 0.00002 2.13454 A43 1.74902 0.00001 0.00001 0.00007 0.00007 1.74909 A44 1.86284 0.00000 -0.00001 -0.00002 -0.00003 1.86281 A45 1.98960 0.00000 0.00001 0.00002 0.00003 1.98963 A46 1.74477 0.00000 0.00000 -0.00001 -0.00001 1.74476 A47 2.04864 0.00000 -0.00001 -0.00003 -0.00004 2.04860 A48 2.03187 0.00000 0.00000 -0.00002 -0.00001 2.03185 D1 -0.17173 0.00000 0.00001 -0.00010 -0.00009 -0.17181 D2 -2.32723 0.00000 -0.00001 -0.00004 -0.00005 -2.32728 D3 1.89011 0.00000 -0.00003 -0.00009 -0.00012 1.88999 D4 2.96834 0.00000 0.00002 -0.00010 -0.00009 2.96826 D5 0.81284 0.00000 -0.00001 -0.00004 -0.00005 0.81279 D6 -1.25301 0.00000 -0.00002 -0.00009 -0.00012 -1.25313 D7 0.18167 0.00000 -0.00001 0.00011 0.00010 0.18176 D8 -2.96857 0.00000 -0.00002 0.00008 0.00006 -2.96851 D9 -2.95841 0.00000 -0.00002 0.00011 0.00009 -2.95831 D10 0.17454 0.00000 -0.00003 0.00009 0.00006 0.17459 D11 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 D12 -2.13765 0.00000 -0.00003 0.00005 0.00002 -2.13763 D13 2.13252 0.00000 -0.00006 0.00004 -0.00003 2.13249 D14 2.13767 0.00000 0.00004 -0.00007 -0.00003 2.13764 D15 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 -2.01301 0.00000 -0.00003 -0.00002 -0.00005 -2.01306 D17 -2.13250 0.00000 0.00007 -0.00005 0.00002 -2.13249 D18 2.01302 0.00000 0.00003 0.00001 0.00004 2.01306 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.85495 0.00000 0.00003 0.00002 0.00006 -2.85489 D21 -1.04403 0.00000 0.00003 0.00003 0.00006 -1.04397 D22 1.22433 0.00000 0.00003 0.00001 0.00004 1.22437 D23 -0.64471 0.00000 0.00001 0.00002 0.00003 -0.64468 D24 1.16621 0.00000 0.00000 0.00003 0.00003 1.16624 D25 -2.84862 0.00000 0.00001 0.00001 0.00001 -2.84861 D26 1.37667 0.00000 0.00002 0.00000 0.00002 1.37669 D27 -3.09560 0.00000 0.00001 0.00001 0.00002 -3.09558 D28 -0.82724 0.00000 0.00002 -0.00001 0.00000 -0.82724 D29 0.17170 0.00000 -0.00001 0.00011 0.00010 0.17180 D30 -2.96837 0.00000 -0.00002 0.00011 0.00009 -2.96827 D31 2.32721 0.00000 0.00001 0.00005 0.00006 2.32727 D32 -0.81286 0.00000 0.00000 0.00005 0.00006 -0.81281 D33 -1.89012 0.00000 0.00003 0.00010 0.00013 -1.89000 D34 1.25299 0.00000 0.00002 0.00010 0.00013 1.25311 D35 0.64470 0.00000 -0.00001 -0.00002 -0.00002 0.64468 D36 -1.16621 0.00000 -0.00001 -0.00002 -0.00003 -1.16624 D37 2.84861 0.00000 -0.00001 0.00000 -0.00001 2.84861 D38 2.85494 0.00000 -0.00004 -0.00002 -0.00005 2.85489 D39 1.04402 0.00000 -0.00003 -0.00003 -0.00006 1.04397 D40 -1.22433 0.00000 -0.00003 0.00000 -0.00004 -1.22437 D41 -1.37668 0.00000 -0.00002 0.00000 -0.00001 -1.37669 D42 3.09559 0.00000 -0.00001 0.00000 -0.00002 3.09557 D43 0.82724 0.00000 -0.00002 0.00002 0.00000 0.82724 D44 -0.18165 0.00000 0.00001 -0.00011 -0.00010 -0.18175 D45 2.96859 0.00000 0.00002 -0.00009 -0.00006 2.96852 D46 2.95843 0.00000 0.00002 -0.00012 -0.00010 2.95833 D47 -0.17452 0.00000 0.00003 -0.00009 -0.00006 -0.17458 D48 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D49 -3.13224 0.00000 0.00001 0.00003 0.00004 -3.13220 D50 3.13223 0.00000 -0.00001 -0.00002 -0.00004 3.13219 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 -1.01851 0.00000 0.00001 0.00005 0.00006 -1.01845 D53 0.88720 0.00000 0.00000 0.00005 0.00005 0.88725 D54 3.10116 0.00000 0.00000 0.00000 0.00000 3.10115 D55 1.05891 0.00000 0.00001 0.00007 0.00008 1.05899 D56 2.96462 0.00000 0.00000 0.00006 0.00006 2.96468 D57 -1.10461 0.00000 -0.00001 0.00001 0.00001 -1.10460 D58 -3.06326 0.00000 0.00001 0.00007 0.00008 -3.06318 D59 -1.15755 0.00000 0.00000 0.00007 0.00007 -1.15749 D60 1.05640 0.00000 0.00000 0.00002 0.00002 1.05642 D61 1.01851 0.00000 -0.00001 -0.00006 -0.00007 1.01845 D62 -0.88720 0.00000 0.00000 -0.00005 -0.00005 -0.88725 D63 -3.10115 0.00000 0.00000 0.00000 0.00000 -3.10115 D64 -1.05891 0.00000 -0.00001 -0.00007 -0.00008 -1.05899 D65 -2.96462 0.00000 0.00000 -0.00006 -0.00006 -2.96468 D66 1.10461 0.00000 0.00001 -0.00002 -0.00001 1.10460 D67 3.06327 0.00000 -0.00001 -0.00008 -0.00009 3.06318 D68 1.15756 0.00000 0.00000 -0.00007 -0.00007 1.15749 D69 -1.05640 0.00000 0.00000 -0.00002 -0.00002 -1.05642 D70 1.22054 0.00000 0.00001 0.00003 0.00004 1.22058 D71 -1.91151 0.00000 0.00001 0.00007 0.00007 -1.91144 D72 -0.59344 0.00000 0.00000 -0.00003 -0.00003 -0.59347 D73 2.55769 0.00000 0.00000 0.00000 0.00001 2.55769 D74 -2.81863 0.00000 0.00001 0.00003 0.00004 -2.81858 D75 0.33250 0.00000 0.00001 0.00006 0.00008 0.33258 D76 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 -3.13105 0.00000 0.00000 0.00004 0.00004 -3.13101 D78 3.13105 0.00000 0.00000 -0.00004 -0.00004 3.13101 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.22055 0.00000 0.00000 -0.00003 -0.00003 -1.22057 D81 0.59344 0.00000 0.00000 0.00004 0.00004 0.59348 D82 2.81862 0.00000 -0.00001 -0.00002 -0.00003 2.81858 D83 1.91151 0.00000 -0.00001 -0.00006 -0.00007 1.91144 D84 -2.55769 0.00000 0.00000 0.00000 0.00000 -2.55769 D85 -0.33251 0.00000 -0.00001 -0.00006 -0.00008 -0.33258 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000355 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-7.960573D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.515 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4939 -DE/DX = 0.0 ! ! R3 R(1,12) 1.2119 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5576 -DE/DX = 0.0 ! ! R5 R(2,7) 1.1169 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5758 -DE/DX = 0.0 ! ! R7 R(3,4) 1.515 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1169 -DE/DX = 0.0 ! ! R9 R(3,14) 1.5758 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4939 -DE/DX = 0.0 ! ! R11 R(4,11) 1.2119 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3317 -DE/DX = 0.0 ! ! R13 R(5,9) 1.095 -DE/DX = 0.0 ! ! R14 R(6,10) 1.095 -DE/DX = 0.0 ! ! R15 R(13,14) 1.5637 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5637 -DE/DX = 0.0 ! ! R17 R(13,18) 1.0948 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0975 -DE/DX = 0.0 ! ! R19 R(14,15) 1.5311 -DE/DX = 0.0 ! ! R20 R(14,20) 1.0936 -DE/DX = 0.0 ! ! R21 R(15,16) 1.3459 -DE/DX = 0.0 ! ! R22 R(15,21) 1.0715 -DE/DX = 0.0 ! ! R23 R(16,17) 1.5311 -DE/DX = 0.0 ! ! R24 R(16,22) 1.0715 -DE/DX = 0.0 ! ! R25 R(17,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5925 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.9577 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.4498 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.5836 -DE/DX = 0.0 ! ! A5 A(1,2,7) 107.2506 -DE/DX = 0.0 ! ! A6 A(1,2,17) 110.7974 -DE/DX = 0.0 ! ! A7 A(3,2,7) 109.2623 -DE/DX = 0.0 ! ! A8 A(3,2,17) 103.0794 -DE/DX = 0.0 ! ! A9 A(7,2,17) 108.5935 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.5837 -DE/DX = 0.0 ! ! A11 A(2,3,8) 109.2623 -DE/DX = 0.0 ! ! A12 A(2,3,14) 103.0794 -DE/DX = 0.0 ! ! A13 A(4,3,8) 107.2507 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.7971 -DE/DX = 0.0 ! ! A15 A(8,3,14) 108.5937 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.5925 -DE/DX = 0.0 ! ! A17 A(3,4,11) 120.9577 -DE/DX = 0.0 ! ! A18 A(5,4,11) 120.4498 -DE/DX = 0.0 ! ! A19 A(4,5,6) 123.0381 -DE/DX = 0.0 ! ! A20 A(4,5,9) 114.3134 -DE/DX = 0.0 ! ! A21 A(6,5,9) 122.6466 -DE/DX = 0.0 ! ! A22 A(1,6,5) 123.0381 -DE/DX = 0.0 ! ! A23 A(1,6,10) 114.3134 -DE/DX = 0.0 ! ! A24 A(5,6,10) 122.6466 -DE/DX = 0.0 ! ! A25 A(14,13,17) 93.1191 -DE/DX = 0.0 ! ! A26 A(14,13,18) 114.6791 -DE/DX = 0.0 ! ! A27 A(14,13,19) 113.3749 -DE/DX = 0.0 ! ! A28 A(17,13,18) 114.6791 -DE/DX = 0.0 ! ! A29 A(17,13,19) 113.3748 -DE/DX = 0.0 ! ! A30 A(18,13,19) 107.3703 -DE/DX = 0.0 ! ! A31 A(3,14,13) 100.2116 -DE/DX = 0.0 ! ! A32 A(3,14,15) 106.7328 -DE/DX = 0.0 ! ! A33 A(3,14,20) 113.9954 -DE/DX = 0.0 ! ! A34 A(13,14,15) 99.9681 -DE/DX = 0.0 ! ! A35 A(13,14,20) 117.3787 -DE/DX = 0.0 ! ! A36 A(15,14,20) 116.4174 -DE/DX = 0.0 ! ! A37 A(14,15,16) 107.5799 -DE/DX = 0.0 ! ! A38 A(14,15,21) 122.299 -DE/DX = 0.0 ! ! A39 A(16,15,21) 130.1183 -DE/DX = 0.0 ! ! A40 A(15,16,17) 107.58 -DE/DX = 0.0 ! ! A41 A(15,16,22) 130.1183 -DE/DX = 0.0 ! ! A42 A(17,16,22) 122.299 -DE/DX = 0.0 ! ! A43 A(2,17,13) 100.2115 -DE/DX = 0.0 ! ! A44 A(2,17,16) 106.7329 -DE/DX = 0.0 ! ! A45 A(2,17,23) 113.9955 -DE/DX = 0.0 ! ! A46 A(13,17,16) 99.9682 -DE/DX = 0.0 ! ! A47 A(13,17,23) 117.3786 -DE/DX = 0.0 ! ! A48 A(16,17,23) 116.4174 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -9.8391 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -133.3403 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 108.2952 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 170.0736 -DE/DX = 0.0 ! ! D5 D(12,1,2,7) 46.5724 -DE/DX = 0.0 ! ! D6 D(12,1,2,17) -71.7921 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 10.4088 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -170.0866 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -169.5043 -DE/DX = 0.0 ! ! D10 D(12,1,6,10) 10.0002 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.0007 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) -122.4783 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) 122.1843 -DE/DX = 0.0 ! ! D14 D(7,2,3,4) 122.4794 -DE/DX = 0.0 ! ! D15 D(7,2,3,8) 0.0005 -DE/DX = 0.0 ! ! D16 D(7,2,3,14) -115.3369 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) -122.1834 -DE/DX = 0.0 ! ! D18 D(17,2,3,8) 115.3377 -DE/DX = 0.0 ! ! D19 D(17,2,3,14) 0.0002 -DE/DX = 0.0 ! ! D20 D(1,2,17,13) -163.5766 -DE/DX = 0.0 ! ! D21 D(1,2,17,16) -59.8187 -DE/DX = 0.0 ! ! D22 D(1,2,17,23) 70.1487 -DE/DX = 0.0 ! ! D23 D(3,2,17,13) -36.9391 -DE/DX = 0.0 ! ! D24 D(3,2,17,16) 66.8188 -DE/DX = 0.0 ! ! D25 D(3,2,17,23) -163.2139 -DE/DX = 0.0 ! ! D26 D(7,2,17,13) 78.8772 -DE/DX = 0.0 ! ! D27 D(7,2,17,16) -177.3648 -DE/DX = 0.0 ! ! D28 D(7,2,17,23) -47.3975 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 9.8379 -DE/DX = 0.0 ! ! D30 D(2,3,4,11) -170.0749 -DE/DX = 0.0 ! ! D31 D(8,3,4,5) 133.3392 -DE/DX = 0.0 ! ! D32 D(8,3,4,11) -46.5737 -DE/DX = 0.0 ! ! D33 D(14,3,4,5) -108.2962 -DE/DX = 0.0 ! ! D34 D(14,3,4,11) 71.791 -DE/DX = 0.0 ! ! D35 D(2,3,14,13) 36.9387 -DE/DX = 0.0 ! ! D36 D(2,3,14,15) -66.8191 -DE/DX = 0.0 ! ! D37 D(2,3,14,20) 163.2136 -DE/DX = 0.0 ! ! D38 D(4,3,14,13) 163.5761 -DE/DX = 0.0 ! ! D39 D(4,3,14,15) 59.8182 -DE/DX = 0.0 ! ! D40 D(4,3,14,20) -70.1491 -DE/DX = 0.0 ! ! D41 D(8,3,14,13) -78.8777 -DE/DX = 0.0 ! ! D42 D(8,3,14,15) 177.3644 -DE/DX = 0.0 ! ! D43 D(8,3,14,20) 47.3971 -DE/DX = 0.0 ! ! D44 D(3,4,5,6) -10.4077 -DE/DX = 0.0 ! ! D45 D(3,4,5,9) 170.0874 -DE/DX = 0.0 ! ! D46 D(11,4,5,6) 169.5056 -DE/DX = 0.0 ! ! D47 D(11,4,5,9) -9.9992 -DE/DX = 0.0 ! ! D48 D(4,5,6,1) -0.0005 -DE/DX = 0.0 ! ! D49 D(4,5,6,10) -179.4643 -DE/DX = 0.0 ! ! D50 D(9,5,6,1) 179.4636 -DE/DX = 0.0 ! ! D51 D(9,5,6,10) -0.0002 -DE/DX = 0.0 ! ! D52 D(17,13,14,3) -58.3563 -DE/DX = 0.0 ! ! D53 D(17,13,14,15) 50.8328 -DE/DX = 0.0 ! ! D54 D(17,13,14,20) 177.6831 -DE/DX = 0.0 ! ! D55 D(18,13,14,3) 60.6711 -DE/DX = 0.0 ! ! D56 D(18,13,14,15) 169.8602 -DE/DX = 0.0 ! ! D57 D(18,13,14,20) -63.2894 -DE/DX = 0.0 ! ! D58 D(19,13,14,3) -175.5121 -DE/DX = 0.0 ! ! D59 D(19,13,14,15) -66.323 -DE/DX = 0.0 ! ! D60 D(19,13,14,20) 60.5274 -DE/DX = 0.0 ! ! D61 D(14,13,17,2) 58.3564 -DE/DX = 0.0 ! ! D62 D(14,13,17,16) -50.8327 -DE/DX = 0.0 ! ! D63 D(14,13,17,23) -177.683 -DE/DX = 0.0 ! ! D64 D(18,13,17,2) -60.671 -DE/DX = 0.0 ! ! D65 D(18,13,17,16) -169.8601 -DE/DX = 0.0 ! ! D66 D(18,13,17,23) 63.2895 -DE/DX = 0.0 ! ! D67 D(19,13,17,2) 175.5122 -DE/DX = 0.0 ! ! D68 D(19,13,17,16) 66.3231 -DE/DX = 0.0 ! ! D69 D(19,13,17,23) -60.5272 -DE/DX = 0.0 ! ! D70 D(3,14,15,16) 69.9318 -DE/DX = 0.0 ! ! D71 D(3,14,15,21) -109.5217 -DE/DX = 0.0 ! ! D72 D(13,14,15,16) -34.0019 -DE/DX = 0.0 ! ! D73 D(13,14,15,21) 146.5446 -DE/DX = 0.0 ! ! D74 D(20,14,15,16) -161.4954 -DE/DX = 0.0 ! ! D75 D(20,14,15,21) 19.0511 -DE/DX = 0.0 ! ! D76 D(14,15,16,17) 0.0002 -DE/DX = 0.0 ! ! D77 D(14,15,16,22) -179.396 -DE/DX = 0.0 ! ! D78 D(21,15,16,17) 179.3962 -DE/DX = 0.0 ! ! D79 D(21,15,16,22) 0.0 -DE/DX = 0.0 ! ! D80 D(15,16,17,2) -69.9321 -DE/DX = 0.0 ! ! D81 D(15,16,17,13) 34.0015 -DE/DX = 0.0 ! ! D82 D(15,16,17,23) 161.495 -DE/DX = 0.0 ! ! D83 D(22,16,17,2) 109.5216 -DE/DX = 0.0 ! ! D84 D(22,16,17,13) -146.5447 -DE/DX = 0.0 ! ! D85 D(22,16,17,23) -19.0513 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.055881 0.518376 0.000305 2 6 0 -2.854384 1.218165 -0.601418 3 6 0 -2.852198 2.775726 -0.601566 4 6 0 -4.051719 3.479001 0.000036 5 6 0 -5.053987 2.665996 0.752554 6 6 0 -5.055856 1.334332 0.752679 7 1 0 -2.747247 0.849462 -1.650229 8 1 0 -2.744036 3.143927 -1.650447 9 1 0 -5.795371 3.257813 1.299554 10 1 0 -5.798897 0.744702 1.299793 11 8 0 -4.200505 4.675239 -0.125037 12 8 0 -4.208037 -0.677459 -0.124563 13 6 0 -0.592208 1.993797 -0.313465 14 6 0 -1.538747 3.130562 0.193466 15 6 0 -1.758576 2.668553 1.636585 16 6 0 -1.760471 1.322701 1.636715 17 6 0 -1.541938 0.859795 0.193687 18 1 0 -0.416167 1.993444 -1.394030 19 1 0 0.388935 1.992466 0.178357 20 1 0 -1.202443 4.162441 0.058813 21 1 0 -1.889172 3.359226 2.445243 22 1 0 -1.893010 0.632556 2.445508 23 1 0 -1.208534 -0.173052 0.059236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515048 0.000000 3 C 2.628066 1.557562 0.000000 4 C 2.960628 2.628067 1.515049 0.000000 5 C 2.484827 2.961032 2.587191 1.493921 0.000000 6 C 1.493921 2.587190 2.961032 2.484828 1.331666 7 H 2.132230 1.116882 2.195723 3.367417 3.793970 8 H 3.367407 2.195722 1.116880 2.132230 3.367299 9 H 3.495481 4.052563 3.536798 2.185863 1.095037 10 H 2.185863 3.536796 4.052562 3.495481 2.132073 11 O 4.161266 3.740367 2.377638 1.211927 2.352797 12 O 1.211927 2.377637 3.740364 4.161265 3.558604 13 C 3.777877 2.408726 2.408728 3.777874 4.636348 14 C 3.632739 2.453569 1.575798 2.544377 3.589612 15 C 3.546588 2.883241 2.493355 2.931488 3.411928 16 C 2.931499 2.493354 2.883237 3.546572 3.665165 17 C 2.544381 1.575796 2.453569 3.632732 3.988632 18 H 4.167435 2.678469 2.678472 4.167438 5.154563 19 H 4.686260 3.424428 3.424430 4.686256 5.514413 20 H 4.628687 3.439997 2.254057 2.930686 4.189871 21 H 4.329293 3.846806 3.248220 3.266495 3.655382 22 H 3.266507 3.248220 3.846801 4.329273 4.122226 23 H 2.930688 2.254056 3.439997 4.628682 4.829947 6 7 8 9 10 6 C 0.000000 7 H 3.367305 0.000000 8 H 3.793963 2.294467 0.000000 9 H 2.132073 4.877749 4.245718 0.000000 10 H 1.095037 4.245724 4.877742 2.513113 0.000000 11 O 3.558605 4.367464 2.606357 2.565571 4.475949 12 O 2.352797 2.606349 4.367449 4.475947 2.565574 13 C 4.636347 2.782199 2.782209 5.592180 5.592178 14 C 3.988637 3.172239 2.202933 4.399827 5.006512 15 C 3.665173 3.884547 3.464346 4.093474 4.487631 16 C 3.411924 3.464345 3.884547 4.487623 4.093469 17 C 3.589607 2.202930 3.172244 5.006508 4.399820 18 H 5.154562 2.609265 2.609279 6.147346 6.147343 19 H 5.514412 3.806024 3.806034 6.411227 6.411225 20 H 4.829953 4.035229 2.517033 4.842807 5.860748 21 H 4.122240 4.879354 4.189489 4.072012 4.840841 22 H 3.655373 4.189490 4.879352 4.840827 4.072001 23 H 4.189864 2.517031 4.035236 5.860742 4.842798 11 12 13 14 15 11 O 0.000000 12 O 5.352704 0.000000 13 C 4.499494 4.499502 0.000000 14 C 3.093934 4.661253 1.563698 0.000000 15 C 3.618442 4.505253 2.370317 1.531134 0.000000 16 C 4.505225 3.618470 2.370319 2.323896 1.345854 17 C 4.661242 3.093948 1.563698 2.270770 2.323896 18 H 4.808699 4.808696 1.094812 2.252414 3.382671 19 H 5.324686 5.324699 1.097511 2.238627 2.682411 20 H 3.047153 5.700163 2.283418 1.093621 2.242844 21 H 3.698715 5.317506 3.340206 2.290324 1.071453 22 H 5.317473 3.698750 3.340208 3.381897 2.194929 23 H 5.700156 3.047167 2.283418 3.322788 3.296255 16 17 18 19 20 16 C 0.000000 17 C 1.531133 0.000000 18 H 3.382672 2.252414 0.000000 19 H 2.682413 2.238627 1.766520 0.000000 20 H 3.296255 3.322789 2.726450 2.693616 0.000000 21 H 2.194930 3.381898 4.333027 3.492360 2.609942 22 H 1.071453 2.290324 4.333028 3.492363 4.316629 23 H 2.242844 1.093621 2.726451 2.693615 4.335497 21 22 23 21 H 0.000000 22 H 2.726673 0.000000 23 H 4.316629 2.609943 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 -1.041476 -1.480283 -0.243716 2 6 0 0.155555 -0.778793 -0.852320 3 6 0 0.155604 0.778770 -0.852331 4 6 0 -1.041375 1.480345 -0.243723 5 6 0 -2.038151 0.665899 0.514510 6 6 0 -2.038194 -0.665766 0.514517 7 1 0 0.257121 -1.147255 -1.901770 8 1 0 0.257183 1.147211 -1.901785 9 1 0 -2.777165 1.256650 1.065853 10 1 0 -2.777243 -1.256464 1.065869 11 8 0 -1.192524 2.676389 -0.367816 12 8 0 -1.192712 -2.676315 -0.367816 13 6 0 2.418296 -0.000083 -0.577401 14 6 0 1.473151 1.135337 -0.064886 15 6 0 1.262319 0.672899 1.379438 16 6 0 1.262271 -0.672955 1.379449 17 6 0 1.473075 -1.135433 -0.064866 18 1 0 2.588075 -0.000099 -1.658968 19 1 0 3.402272 -0.000112 -0.091271 20 1 0 1.807254 2.167689 -0.201385 21 1 0 1.135462 1.363320 2.188905 22 1 0 1.135365 -1.363353 2.188929 23 1 0 1.807111 -2.167809 -0.201345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0775424 1.0600780 0.6799126 ********************************************************************** 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 -- -1.18734 -1.18524 -1.16482 -1.06344 -0.97765 Alpha occ. eigenvalues -- -0.95040 -0.91460 -0.87873 -0.80017 -0.77953 Alpha occ. eigenvalues -- -0.74164 -0.69548 -0.66755 -0.63562 -0.61444 Alpha occ. eigenvalues -- -0.61243 -0.60289 -0.56275 -0.56190 -0.53165 Alpha occ. eigenvalues -- -0.52985 -0.51582 -0.51270 -0.48698 -0.48633 Alpha occ. eigenvalues -- -0.46816 -0.46291 -0.45913 -0.43375 -0.42383 Alpha occ. eigenvalues -- -0.39461 -0.37918 -0.37644 Alpha virt. eigenvalues -- -0.04585 0.01036 0.01943 0.04369 0.08122 Alpha virt. eigenvalues -- 0.09187 0.09806 0.10357 0.11279 0.11294 Alpha virt. eigenvalues -- 0.12076 0.12987 0.13229 0.14440 0.15412 Alpha virt. eigenvalues -- 0.15648 0.15841 0.18262 0.18443 0.19385 Alpha virt. eigenvalues -- 0.19432 0.19531 0.19710 0.19713 0.20143 Alpha virt. eigenvalues -- 0.21322 0.21538 0.21798 0.21883 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.481394 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.253877 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.253876 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.481394 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.231996 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.231995 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829408 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829409 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.815521 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.815522 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.460231 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.460231 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 4.309249 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.036227 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.179111 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.179111 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.036227 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856791 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.848709 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.860035 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.844825 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.844825 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.860035 Mulliken charges: 1 1 C 0.518606 2 C -0.253877 3 C -0.253876 4 C 0.518606 5 C -0.231996 6 C -0.231995 7 H 0.170592 8 H 0.170591 9 H 0.184479 10 H 0.184478 11 O -0.460231 12 O -0.460231 13 C -0.309249 14 C -0.036227 15 C -0.179111 16 C -0.179111 17 C -0.036227 18 H 0.143209 19 H 0.151291 20 H 0.139965 21 H 0.155175 22 H 0.155175 23 H 0.139965 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.518606 2 C -0.083285 3 C -0.083285 4 C 0.518606 5 C -0.047517 6 C -0.047517 11 O -0.460231 12 O -0.460231 13 C -0.014749 14 C 0.103738 15 C -0.023936 16 C -0.023937 17 C 0.103738 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5620 Y= -0.0001 Z= 0.3190 Tot= 1.5942 N-N= 4.399043346563D+02 E-N=-7.941771896473D+02 KE=-4.157586794442D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C11H10O2|CAB14|16-Nov-201 6|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-4.0558813557,0.5183762251,0.0003045248|C,-2.85438 38086,1.2181650824,-0.6014178271|C,-2.8521978299,2.7757258776,-0.60156 63179|C,-4.0517190333,3.4790010864,0.0000358634|C,-5.0539868915,2.6659 964239,0.7525536635|C,-5.0558564405,1.3343318274,0.7526787389|H,-2.747 2466464,0.8494622458,-1.6502289173|H,-2.7440362659,3.1439265298,-1.650 4469964|H,-5.7953711939,3.2578128067,1.2995543069|H,-5.7988972096,0.74 47021298,1.2997929073|O,-4.2005053016,4.6752391111,-0.1250373129|O,-4. 2080373241,-0.6774593026,-0.124563108|C,-0.5922076682,1.9937969568,-0. 3134645634|C,-1.5387469721,3.1305621443,0.1934659499|C,-1.7585758761,2 .6685532629,1.6365851328|C,-1.7604706324,1.3227006776,1.6367154982|C,- 1.5419384217,0.8597945238,0.193687183|H,-0.4161667586,1.993444101,-1.3 940302361|H,0.3889351756,1.99246556,0.178356989|H,-1.2024426807,4.1624 412924,0.0588130304|H,-1.8891721069,3.3592261089,2.4452427105|H,-1.893 010378,0.6325557134,2.4455075543|H,-1.2085339799,-0.1730517444,0.05923 62262||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0301904|RMSD=4.260e-00 9|RMSF=8.495e-006|Dipole=0.6137961,-0.0008531,0.129048|PG=C01 [X(C11H1 0O2)]||@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 19:59:32 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Third Year TS\Exercise 2\endo product minima 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.0558813557,0.5183762251,0.0003045248 C,0,-2.8543838086,1.2181650824,-0.6014178271 C,0,-2.8521978299,2.7757258776,-0.6015663179 C,0,-4.0517190333,3.4790010864,0.0000358634 C,0,-5.0539868915,2.6659964239,0.7525536635 C,0,-5.0558564405,1.3343318274,0.7526787389 H,0,-2.7472466464,0.8494622458,-1.6502289173 H,0,-2.7440362659,3.1439265298,-1.6504469964 H,0,-5.7953711939,3.2578128067,1.2995543069 H,0,-5.7988972096,0.7447021298,1.2997929073 O,0,-4.2005053016,4.6752391111,-0.1250373129 O,0,-4.2080373241,-0.6774593026,-0.124563108 C,0,-0.5922076682,1.9937969568,-0.3134645634 C,0,-1.5387469721,3.1305621443,0.1934659499 C,0,-1.7585758761,2.6685532629,1.6365851328 C,0,-1.7604706324,1.3227006776,1.6367154982 C,0,-1.5419384217,0.8597945238,0.193687183 H,0,-0.4161667586,1.993444101,-1.3940302361 H,0,0.3889351756,1.99246556,0.178356989 H,0,-1.2024426807,4.1624412924,0.0588130304 H,0,-1.8891721069,3.3592261089,2.4452427105 H,0,-1.893010378,0.6325557134,2.4455075543 H,0,-1.2085339799,-0.1730517444,0.0592362262 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.515 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4939 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.2119 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5576 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.1169 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.5758 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.515 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.1169 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.5758 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4939 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.2119 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3317 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.095 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.095 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.5637 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.5637 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.0948 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.0975 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.5311 calculate D2E/DX2 analytically ! ! R20 R(14,20) 1.0936 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.3459 calculate D2E/DX2 analytically ! ! R22 R(15,21) 1.0715 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.5311 calculate D2E/DX2 analytically ! ! R24 R(16,22) 1.0715 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5925 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.9577 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.4498 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.5836 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 107.2506 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 110.7974 calculate D2E/DX2 analytically ! ! A7 A(3,2,7) 109.2623 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 103.0794 calculate D2E/DX2 analytically ! ! A9 A(7,2,17) 108.5935 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.5837 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 109.2623 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 103.0794 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 107.2507 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 110.7971 calculate D2E/DX2 analytically ! ! A15 A(8,3,14) 108.5937 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 118.5925 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 120.9577 calculate D2E/DX2 analytically ! ! A18 A(5,4,11) 120.4498 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 123.0381 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 114.3134 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 122.6466 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 123.0381 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 114.3134 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 122.6466 calculate D2E/DX2 analytically ! ! A25 A(14,13,17) 93.1191 calculate D2E/DX2 analytically ! ! A26 A(14,13,18) 114.6791 calculate D2E/DX2 analytically ! ! A27 A(14,13,19) 113.3749 calculate D2E/DX2 analytically ! ! A28 A(17,13,18) 114.6791 calculate D2E/DX2 analytically ! ! A29 A(17,13,19) 113.3748 calculate D2E/DX2 analytically ! ! A30 A(18,13,19) 107.3703 calculate D2E/DX2 analytically ! ! A31 A(3,14,13) 100.2116 calculate D2E/DX2 analytically ! ! A32 A(3,14,15) 106.7328 calculate D2E/DX2 analytically ! ! A33 A(3,14,20) 113.9954 calculate D2E/DX2 analytically ! ! A34 A(13,14,15) 99.9681 calculate D2E/DX2 analytically ! ! A35 A(13,14,20) 117.3787 calculate D2E/DX2 analytically ! ! A36 A(15,14,20) 116.4174 calculate D2E/DX2 analytically ! ! A37 A(14,15,16) 107.5799 calculate D2E/DX2 analytically ! ! A38 A(14,15,21) 122.299 calculate D2E/DX2 analytically ! ! A39 A(16,15,21) 130.1183 calculate D2E/DX2 analytically ! ! A40 A(15,16,17) 107.58 calculate D2E/DX2 analytically ! ! A41 A(15,16,22) 130.1183 calculate D2E/DX2 analytically ! ! A42 A(17,16,22) 122.299 calculate D2E/DX2 analytically ! ! A43 A(2,17,13) 100.2115 calculate D2E/DX2 analytically ! ! A44 A(2,17,16) 106.7329 calculate D2E/DX2 analytically ! ! A45 A(2,17,23) 113.9955 calculate D2E/DX2 analytically ! ! A46 A(13,17,16) 99.9682 calculate D2E/DX2 analytically ! ! A47 A(13,17,23) 117.3786 calculate D2E/DX2 analytically ! ! A48 A(16,17,23) 116.4174 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -9.8391 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -133.3403 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 108.2952 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) 170.0736 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,7) 46.5724 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,17) -71.7921 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 10.4088 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -170.0866 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,5) -169.5043 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,10) 10.0002 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 0.0007 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) -122.4783 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) 122.1843 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,4) 122.4794 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,8) 0.0005 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,14) -115.3369 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,4) -122.1834 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,8) 115.3377 calculate D2E/DX2 analytically ! ! D19 D(17,2,3,14) 0.0002 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,13) -163.5766 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,16) -59.8187 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,23) 70.1487 calculate D2E/DX2 analytically ! ! D23 D(3,2,17,13) -36.9391 calculate D2E/DX2 analytically ! ! D24 D(3,2,17,16) 66.8188 calculate D2E/DX2 analytically ! ! D25 D(3,2,17,23) -163.2139 calculate D2E/DX2 analytically ! ! D26 D(7,2,17,13) 78.8772 calculate D2E/DX2 analytically ! ! D27 D(7,2,17,16) -177.3648 calculate D2E/DX2 analytically ! ! D28 D(7,2,17,23) -47.3975 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 9.8379 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,11) -170.0749 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,5) 133.3392 calculate D2E/DX2 analytically ! ! D32 D(8,3,4,11) -46.5737 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,5) -108.2962 calculate D2E/DX2 analytically ! ! D34 D(14,3,4,11) 71.791 calculate D2E/DX2 analytically ! ! D35 D(2,3,14,13) 36.9387 calculate D2E/DX2 analytically ! ! D36 D(2,3,14,15) -66.8191 calculate D2E/DX2 analytically ! ! D37 D(2,3,14,20) 163.2136 calculate D2E/DX2 analytically ! ! D38 D(4,3,14,13) 163.5761 calculate D2E/DX2 analytically ! ! D39 D(4,3,14,15) 59.8182 calculate D2E/DX2 analytically ! ! D40 D(4,3,14,20) -70.1491 calculate D2E/DX2 analytically ! ! D41 D(8,3,14,13) -78.8777 calculate D2E/DX2 analytically ! ! D42 D(8,3,14,15) 177.3644 calculate D2E/DX2 analytically ! ! D43 D(8,3,14,20) 47.3971 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,6) -10.4077 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,9) 170.0874 calculate D2E/DX2 analytically ! ! D46 D(11,4,5,6) 169.5056 calculate D2E/DX2 analytically ! ! D47 D(11,4,5,9) -9.9992 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,1) -0.0005 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,10) -179.4643 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,1) 179.4636 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,10) -0.0002 calculate D2E/DX2 analytically ! ! D52 D(17,13,14,3) -58.3563 calculate D2E/DX2 analytically ! ! D53 D(17,13,14,15) 50.8328 calculate D2E/DX2 analytically ! ! D54 D(17,13,14,20) 177.6831 calculate D2E/DX2 analytically ! ! D55 D(18,13,14,3) 60.6711 calculate D2E/DX2 analytically ! ! D56 D(18,13,14,15) 169.8602 calculate D2E/DX2 analytically ! ! D57 D(18,13,14,20) -63.2894 calculate D2E/DX2 analytically ! ! D58 D(19,13,14,3) -175.5121 calculate D2E/DX2 analytically ! ! D59 D(19,13,14,15) -66.323 calculate D2E/DX2 analytically ! ! D60 D(19,13,14,20) 60.5274 calculate D2E/DX2 analytically ! ! D61 D(14,13,17,2) 58.3564 calculate D2E/DX2 analytically ! ! D62 D(14,13,17,16) -50.8327 calculate D2E/DX2 analytically ! ! D63 D(14,13,17,23) -177.683 calculate D2E/DX2 analytically ! ! D64 D(18,13,17,2) -60.671 calculate D2E/DX2 analytically ! ! D65 D(18,13,17,16) -169.8601 calculate D2E/DX2 analytically ! ! D66 D(18,13,17,23) 63.2895 calculate D2E/DX2 analytically ! ! D67 D(19,13,17,2) 175.5122 calculate D2E/DX2 analytically ! ! D68 D(19,13,17,16) 66.3231 calculate D2E/DX2 analytically ! ! D69 D(19,13,17,23) -60.5272 calculate D2E/DX2 analytically ! ! D70 D(3,14,15,16) 69.9318 calculate D2E/DX2 analytically ! ! D71 D(3,14,15,21) -109.5217 calculate D2E/DX2 analytically ! ! D72 D(13,14,15,16) -34.0019 calculate D2E/DX2 analytically ! ! D73 D(13,14,15,21) 146.5446 calculate D2E/DX2 analytically ! ! D74 D(20,14,15,16) -161.4954 calculate D2E/DX2 analytically ! ! D75 D(20,14,15,21) 19.0511 calculate D2E/DX2 analytically ! ! D76 D(14,15,16,17) 0.0002 calculate D2E/DX2 analytically ! ! D77 D(14,15,16,22) -179.396 calculate D2E/DX2 analytically ! ! D78 D(21,15,16,17) 179.3962 calculate D2E/DX2 analytically ! ! D79 D(21,15,16,22) 0.0 calculate D2E/DX2 analytically ! ! D80 D(15,16,17,2) -69.9321 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,13) 34.0015 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,23) 161.495 calculate D2E/DX2 analytically ! ! D83 D(22,16,17,2) 109.5216 calculate D2E/DX2 analytically ! ! D84 D(22,16,17,13) -146.5447 calculate D2E/DX2 analytically ! ! D85 D(22,16,17,23) -19.0513 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.055881 0.518376 0.000305 2 6 0 -2.854384 1.218165 -0.601418 3 6 0 -2.852198 2.775726 -0.601566 4 6 0 -4.051719 3.479001 0.000036 5 6 0 -5.053987 2.665996 0.752554 6 6 0 -5.055856 1.334332 0.752679 7 1 0 -2.747247 0.849462 -1.650229 8 1 0 -2.744036 3.143927 -1.650447 9 1 0 -5.795371 3.257813 1.299554 10 1 0 -5.798897 0.744702 1.299793 11 8 0 -4.200505 4.675239 -0.125037 12 8 0 -4.208037 -0.677459 -0.124563 13 6 0 -0.592208 1.993797 -0.313465 14 6 0 -1.538747 3.130562 0.193466 15 6 0 -1.758576 2.668553 1.636585 16 6 0 -1.760471 1.322701 1.636715 17 6 0 -1.541938 0.859795 0.193687 18 1 0 -0.416167 1.993444 -1.394030 19 1 0 0.388935 1.992466 0.178357 20 1 0 -1.202443 4.162441 0.058813 21 1 0 -1.889172 3.359226 2.445243 22 1 0 -1.893010 0.632556 2.445508 23 1 0 -1.208534 -0.173052 0.059236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515048 0.000000 3 C 2.628066 1.557562 0.000000 4 C 2.960628 2.628067 1.515049 0.000000 5 C 2.484827 2.961032 2.587191 1.493921 0.000000 6 C 1.493921 2.587190 2.961032 2.484828 1.331666 7 H 2.132230 1.116882 2.195723 3.367417 3.793970 8 H 3.367407 2.195722 1.116880 2.132230 3.367299 9 H 3.495481 4.052563 3.536798 2.185863 1.095037 10 H 2.185863 3.536796 4.052562 3.495481 2.132073 11 O 4.161266 3.740367 2.377638 1.211927 2.352797 12 O 1.211927 2.377637 3.740364 4.161265 3.558604 13 C 3.777877 2.408726 2.408728 3.777874 4.636348 14 C 3.632739 2.453569 1.575798 2.544377 3.589612 15 C 3.546588 2.883241 2.493355 2.931488 3.411928 16 C 2.931499 2.493354 2.883237 3.546572 3.665165 17 C 2.544381 1.575796 2.453569 3.632732 3.988632 18 H 4.167435 2.678469 2.678472 4.167438 5.154563 19 H 4.686260 3.424428 3.424430 4.686256 5.514413 20 H 4.628687 3.439997 2.254057 2.930686 4.189871 21 H 4.329293 3.846806 3.248220 3.266495 3.655382 22 H 3.266507 3.248220 3.846801 4.329273 4.122226 23 H 2.930688 2.254056 3.439997 4.628682 4.829947 6 7 8 9 10 6 C 0.000000 7 H 3.367305 0.000000 8 H 3.793963 2.294467 0.000000 9 H 2.132073 4.877749 4.245718 0.000000 10 H 1.095037 4.245724 4.877742 2.513113 0.000000 11 O 3.558605 4.367464 2.606357 2.565571 4.475949 12 O 2.352797 2.606349 4.367449 4.475947 2.565574 13 C 4.636347 2.782199 2.782209 5.592180 5.592178 14 C 3.988637 3.172239 2.202933 4.399827 5.006512 15 C 3.665173 3.884547 3.464346 4.093474 4.487631 16 C 3.411924 3.464345 3.884547 4.487623 4.093469 17 C 3.589607 2.202930 3.172244 5.006508 4.399820 18 H 5.154562 2.609265 2.609279 6.147346 6.147343 19 H 5.514412 3.806024 3.806034 6.411227 6.411225 20 H 4.829953 4.035229 2.517033 4.842807 5.860748 21 H 4.122240 4.879354 4.189489 4.072012 4.840841 22 H 3.655373 4.189490 4.879352 4.840827 4.072001 23 H 4.189864 2.517031 4.035236 5.860742 4.842798 11 12 13 14 15 11 O 0.000000 12 O 5.352704 0.000000 13 C 4.499494 4.499502 0.000000 14 C 3.093934 4.661253 1.563698 0.000000 15 C 3.618442 4.505253 2.370317 1.531134 0.000000 16 C 4.505225 3.618470 2.370319 2.323896 1.345854 17 C 4.661242 3.093948 1.563698 2.270770 2.323896 18 H 4.808699 4.808696 1.094812 2.252414 3.382671 19 H 5.324686 5.324699 1.097511 2.238627 2.682411 20 H 3.047153 5.700163 2.283418 1.093621 2.242844 21 H 3.698715 5.317506 3.340206 2.290324 1.071453 22 H 5.317473 3.698750 3.340208 3.381897 2.194929 23 H 5.700156 3.047167 2.283418 3.322788 3.296255 16 17 18 19 20 16 C 0.000000 17 C 1.531133 0.000000 18 H 3.382672 2.252414 0.000000 19 H 2.682413 2.238627 1.766520 0.000000 20 H 3.296255 3.322789 2.726450 2.693616 0.000000 21 H 2.194930 3.381898 4.333027 3.492360 2.609942 22 H 1.071453 2.290324 4.333028 3.492363 4.316629 23 H 2.242844 1.093621 2.726451 2.693615 4.335497 21 22 23 21 H 0.000000 22 H 2.726673 0.000000 23 H 4.316629 2.609943 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 -1.041476 -1.480283 -0.243716 2 6 0 0.155555 -0.778793 -0.852320 3 6 0 0.155604 0.778770 -0.852331 4 6 0 -1.041375 1.480345 -0.243723 5 6 0 -2.038151 0.665899 0.514510 6 6 0 -2.038194 -0.665766 0.514517 7 1 0 0.257121 -1.147255 -1.901770 8 1 0 0.257183 1.147211 -1.901785 9 1 0 -2.777165 1.256650 1.065853 10 1 0 -2.777243 -1.256464 1.065869 11 8 0 -1.192524 2.676389 -0.367816 12 8 0 -1.192712 -2.676315 -0.367816 13 6 0 2.418296 -0.000083 -0.577401 14 6 0 1.473151 1.135337 -0.064886 15 6 0 1.262319 0.672899 1.379438 16 6 0 1.262271 -0.672955 1.379449 17 6 0 1.473075 -1.135433 -0.064866 18 1 0 2.588075 -0.000099 -1.658968 19 1 0 3.402272 -0.000112 -0.091271 20 1 0 1.807254 2.167689 -0.201385 21 1 0 1.135462 1.363320 2.188905 22 1 0 1.135365 -1.363353 2.188929 23 1 0 1.807111 -2.167809 -0.201345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0775424 1.0600780 0.6799126 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 439.9043346563 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: "H:\Third Year TS\Exercise 2\endo product minima 2.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) = -0.301904093143E-01 A.U. after 2 cycles NFock= 1 Conv=0.47D-09 -V/T= 0.9993 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=2.42D-01 Max=4.37D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.44D-02 Max=2.35D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.33D-03 Max=8.20D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.42D-03 Max=9.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.28D-04 Max=1.79D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.48D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.73D-06 Max=5.30D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 48 RMS=9.04D-07 Max=9.53D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.27D-07 Max=1.46D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 1 RMS=1.89D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=1.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.75 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 -- -1.18734 -1.18524 -1.16482 -1.06344 -0.97765 Alpha occ. eigenvalues -- -0.95040 -0.91460 -0.87873 -0.80017 -0.77953 Alpha occ. eigenvalues -- -0.74164 -0.69548 -0.66755 -0.63562 -0.61444 Alpha occ. eigenvalues -- -0.61243 -0.60289 -0.56275 -0.56190 -0.53165 Alpha occ. eigenvalues -- -0.52985 -0.51582 -0.51270 -0.48698 -0.48633 Alpha occ. eigenvalues -- -0.46816 -0.46291 -0.45913 -0.43375 -0.42383 Alpha occ. eigenvalues -- -0.39461 -0.37918 -0.37644 Alpha virt. eigenvalues -- -0.04585 0.01036 0.01943 0.04369 0.08122 Alpha virt. eigenvalues -- 0.09187 0.09806 0.10357 0.11279 0.11294 Alpha virt. eigenvalues -- 0.12076 0.12987 0.13229 0.14440 0.15412 Alpha virt. eigenvalues -- 0.15648 0.15841 0.18262 0.18443 0.19385 Alpha virt. eigenvalues -- 0.19432 0.19531 0.19710 0.19713 0.20143 Alpha virt. eigenvalues -- 0.21322 0.21538 0.21798 0.21883 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.481394 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.253877 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.253876 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.481394 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.231996 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.231995 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829408 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829409 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.815521 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.815522 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.460231 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.460231 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 4.309249 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.036227 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.179111 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.179111 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.036227 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856791 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.848709 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.860035 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.844825 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.844825 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.860035 Mulliken charges: 1 1 C 0.518606 2 C -0.253877 3 C -0.253876 4 C 0.518606 5 C -0.231996 6 C -0.231995 7 H 0.170592 8 H 0.170591 9 H 0.184479 10 H 0.184478 11 O -0.460231 12 O -0.460231 13 C -0.309249 14 C -0.036227 15 C -0.179111 16 C -0.179111 17 C -0.036227 18 H 0.143209 19 H 0.151291 20 H 0.139965 21 H 0.155175 22 H 0.155175 23 H 0.139965 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.518606 2 C -0.083285 3 C -0.083285 4 C 0.518606 5 C -0.047517 6 C -0.047517 11 O -0.460231 12 O -0.460231 13 C -0.014749 14 C 0.103738 15 C -0.023936 16 C -0.023937 17 C 0.103738 APT charges: 1 1 C 1.150262 2 C -0.424734 3 C -0.424732 4 C 1.150261 5 C -0.444178 6 C -0.444177 7 H 0.155965 8 H 0.155965 9 H 0.203695 10 H 0.203695 11 O -0.758924 12 O -0.758924 13 C -0.358650 14 C 0.063879 15 C -0.209288 16 C -0.209288 17 C 0.063879 18 H 0.150221 19 H 0.153381 20 H 0.115306 21 H 0.175569 22 H 0.175568 23 H 0.115305 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.150262 2 C -0.268769 3 C -0.268768 4 C 1.150261 5 C -0.240483 6 C -0.240482 11 O -0.758924 12 O -0.758924 13 C -0.055049 14 C 0.179184 15 C -0.033719 16 C -0.033719 17 C 0.179185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5620 Y= -0.0001 Z= 0.3190 Tot= 1.5942 N-N= 4.399043346563D+02 E-N=-7.941771896435D+02 KE=-4.157586794447D+01 Exact polarizability: 69.412 0.002 133.784 -9.344 0.000 57.059 Approx polarizability: 44.398 0.002 109.088 -7.314 0.000 42.346 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 --- -2.7400 -2.4193 -1.6962 -0.0219 0.1954 0.3040 Low frequencies --- 29.6379 73.3253 157.6149 Diagonal vibrational polarizability: 155.3585315 10.0227011 294.1327982 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 -- 29.6378 73.3253 157.6149 Red. masses -- 6.2771 5.0904 5.1860 Frc consts -- 0.0032 0.0161 0.0759 IR Inten -- 13.8539 0.0385 0.9738 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.04 -0.04 -0.05 -0.06 0.06 -0.01 -0.02 2 6 0.03 0.00 0.00 0.02 -0.06 0.05 -0.01 0.00 -0.15 3 6 0.03 0.00 0.00 -0.02 -0.06 -0.05 -0.01 0.00 -0.15 4 6 0.00 -0.02 -0.04 0.04 -0.05 0.06 0.06 0.01 -0.02 5 6 0.19 0.00 0.24 0.01 -0.07 0.02 0.15 0.00 0.08 6 6 0.19 0.00 0.24 -0.01 -0.07 -0.02 0.15 0.00 0.08 7 1 0.06 0.00 0.00 0.13 -0.11 0.07 -0.01 -0.03 -0.13 8 1 0.06 0.00 0.00 -0.13 -0.11 -0.07 -0.01 0.03 -0.13 9 1 0.33 0.01 0.41 0.02 -0.07 0.04 0.22 0.00 0.19 10 1 0.33 -0.01 0.41 -0.02 -0.07 -0.04 0.22 0.00 0.19 11 8 -0.16 -0.07 -0.27 0.11 -0.03 0.20 0.13 0.03 0.11 12 8 -0.16 0.07 -0.27 -0.11 -0.03 -0.20 0.13 -0.03 0.11 13 6 0.02 0.00 0.07 0.00 -0.07 0.00 -0.01 0.00 0.08 14 6 0.00 0.00 0.04 0.03 0.02 -0.16 -0.07 0.00 -0.04 15 6 -0.04 0.00 0.03 0.03 0.23 -0.09 -0.28 0.00 -0.07 16 6 -0.04 0.00 0.03 -0.03 0.23 0.09 -0.28 0.00 -0.07 17 6 0.00 0.00 0.04 -0.03 0.02 0.16 -0.07 0.00 -0.04 18 1 0.05 0.00 0.07 0.00 -0.23 0.00 0.12 0.00 0.10 19 1 0.00 0.00 0.10 0.00 -0.03 0.00 -0.07 0.00 0.20 20 1 0.01 0.00 0.05 0.05 -0.01 -0.32 -0.05 0.00 -0.01 21 1 -0.06 0.00 0.03 0.07 0.35 -0.19 -0.42 0.00 -0.09 22 1 -0.06 0.00 0.03 -0.07 0.35 0.19 -0.42 0.00 -0.09 23 1 0.01 0.00 0.05 -0.05 -0.01 0.32 -0.05 0.00 -0.01 4 5 6 A A A Frequencies -- 192.7593 271.1945 347.0418 Red. masses -- 4.4243 3.4558 5.1896 Frc consts -- 0.0969 0.1497 0.3683 IR Inten -- 0.4183 0.0575 7.6512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.08 -0.07 -0.02 -0.08 0.03 0.09 0.05 2 6 -0.05 0.10 -0.05 0.02 -0.06 0.01 0.10 -0.01 -0.01 3 6 0.05 0.10 0.05 -0.02 -0.06 -0.01 0.10 0.01 -0.01 4 6 0.02 0.03 0.08 0.07 -0.02 0.08 0.03 -0.09 0.05 5 6 0.08 -0.02 0.12 0.14 0.02 0.21 -0.07 -0.01 0.00 6 6 -0.08 -0.02 -0.12 -0.14 0.02 -0.21 -0.07 0.01 0.00 7 1 -0.02 0.17 -0.06 0.05 -0.08 0.01 0.02 -0.03 -0.01 8 1 0.02 0.17 0.06 -0.05 -0.08 -0.01 0.02 0.03 -0.01 9 1 0.16 -0.04 0.26 0.33 0.02 0.46 -0.13 0.04 -0.15 10 1 -0.16 -0.04 -0.26 -0.33 0.02 -0.46 -0.13 -0.04 -0.15 11 8 -0.20 -0.01 -0.05 0.06 -0.04 -0.07 -0.20 -0.11 0.10 12 8 0.20 -0.01 0.05 -0.06 -0.04 0.07 -0.20 0.11 0.10 13 6 0.00 -0.19 0.00 0.00 0.11 0.00 0.24 0.00 0.07 14 6 0.14 -0.04 -0.03 -0.06 0.04 0.01 0.15 0.00 -0.08 15 6 0.12 0.04 -0.02 -0.06 0.01 0.01 -0.07 0.00 -0.11 16 6 -0.12 0.04 0.02 0.06 0.01 -0.01 -0.07 0.00 -0.11 17 6 -0.14 -0.04 0.03 0.06 0.04 -0.01 0.15 0.00 -0.08 18 1 0.00 -0.24 0.00 0.00 0.14 0.00 0.44 0.00 0.11 19 1 0.00 -0.29 0.00 0.00 0.16 0.00 0.14 0.00 0.28 20 1 0.28 -0.09 -0.09 -0.15 0.07 0.03 0.17 -0.01 -0.08 21 1 0.25 0.09 -0.03 -0.13 -0.01 0.01 -0.28 0.00 -0.15 22 1 -0.25 0.09 0.03 0.13 -0.01 -0.01 -0.28 0.00 -0.15 23 1 -0.28 -0.09 0.09 0.15 0.07 -0.03 0.17 0.01 -0.08 7 8 9 A A A Frequencies -- 370.8368 387.7556 430.5176 Red. masses -- 4.0102 9.5289 3.1611 Frc consts -- 0.3249 0.8441 0.3452 IR Inten -- 0.0085 21.7740 1.7665 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.01 -0.03 0.21 0.15 -0.05 0.10 -0.09 2 6 0.07 -0.01 0.06 -0.01 0.06 0.06 -0.02 0.02 -0.14 3 6 -0.07 -0.01 -0.06 -0.01 -0.06 0.06 -0.02 -0.02 -0.14 4 6 -0.04 0.08 -0.01 -0.03 -0.21 0.15 -0.05 -0.10 -0.09 5 6 0.00 0.07 0.04 -0.24 0.00 0.16 -0.03 -0.01 0.03 6 6 0.00 0.07 -0.04 -0.24 0.00 0.16 -0.03 0.01 0.03 7 1 0.14 -0.07 0.09 -0.13 -0.03 0.08 0.04 -0.05 -0.11 8 1 -0.14 -0.07 -0.09 -0.13 0.03 0.08 0.04 0.05 -0.11 9 1 0.02 0.06 0.08 -0.27 0.10 -0.01 0.09 0.05 0.12 10 1 -0.02 0.06 -0.08 -0.27 -0.10 -0.01 0.09 -0.05 0.12 11 8 -0.11 0.08 0.06 0.28 -0.22 -0.18 0.02 -0.08 0.05 12 8 0.11 0.08 -0.06 0.28 0.22 -0.18 0.02 0.08 0.05 13 6 0.00 -0.12 0.00 0.01 0.00 -0.06 0.02 0.00 0.17 14 6 -0.08 -0.11 -0.10 0.03 0.00 -0.03 -0.09 0.00 -0.01 15 6 -0.20 -0.06 -0.09 -0.08 0.00 -0.05 0.12 0.00 0.03 16 6 0.20 -0.06 0.09 -0.08 0.00 -0.05 0.12 0.00 0.03 17 6 0.08 -0.11 0.10 0.03 0.00 -0.03 -0.09 0.00 -0.01 18 1 0.00 -0.22 0.00 -0.04 0.00 -0.07 0.32 0.00 0.23 19 1 0.00 0.01 0.00 0.03 0.00 -0.11 -0.10 0.00 0.45 20 1 0.00 -0.13 -0.07 0.01 0.00 -0.05 -0.15 0.01 -0.04 21 1 -0.50 0.00 -0.18 -0.21 0.00 -0.07 0.40 0.00 0.07 22 1 0.50 0.00 0.18 -0.21 0.00 -0.07 0.40 0.00 0.07 23 1 0.00 -0.13 0.07 0.01 0.00 -0.05 -0.15 -0.01 -0.04 10 11 12 A A A Frequencies -- 469.2180 473.1122 503.9674 Red. masses -- 3.0989 4.4563 3.0124 Frc consts -- 0.4020 0.5877 0.4508 IR Inten -- 10.7494 0.6299 0.3259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.11 0.07 -0.15 -0.04 0.15 0.01 -0.02 -0.09 2 6 -0.08 0.00 0.07 -0.15 0.06 0.11 -0.04 0.10 -0.08 3 6 -0.08 0.00 0.07 0.15 0.06 -0.11 0.04 0.10 0.08 4 6 -0.04 0.11 0.07 0.15 -0.04 -0.15 -0.01 -0.02 0.09 5 6 -0.02 0.01 0.02 0.17 -0.05 -0.08 -0.05 -0.08 -0.01 6 6 -0.02 -0.01 0.02 -0.17 -0.05 0.08 0.05 -0.08 0.01 7 1 -0.17 0.06 0.03 -0.31 -0.04 0.12 -0.02 0.23 -0.11 8 1 -0.17 -0.06 0.03 0.31 -0.04 -0.12 0.02 0.23 0.11 9 1 -0.07 -0.05 0.02 0.30 0.15 -0.09 -0.13 -0.14 -0.05 10 1 -0.07 0.05 0.02 -0.30 0.15 0.09 0.13 -0.14 0.05 11 8 0.04 0.11 -0.07 -0.06 -0.04 0.08 0.09 -0.03 -0.08 12 8 0.04 -0.11 -0.07 0.06 -0.04 -0.08 -0.09 -0.03 0.08 13 6 0.13 0.00 0.16 0.00 0.03 0.00 0.00 -0.07 0.00 14 6 0.00 0.00 -0.09 0.07 0.05 0.05 0.07 0.01 0.03 15 6 0.03 0.00 -0.08 -0.09 0.01 0.01 -0.15 0.06 0.00 16 6 0.03 0.00 -0.08 0.09 0.01 -0.01 0.15 0.06 0.00 17 6 0.00 0.00 -0.09 -0.07 0.05 -0.05 -0.07 0.01 -0.03 18 1 0.54 0.00 0.24 0.00 0.08 0.00 0.00 -0.03 0.00 19 1 -0.04 0.00 0.56 0.00 -0.09 0.00 0.00 -0.18 0.00 20 1 -0.03 0.00 -0.15 0.12 0.05 0.13 0.21 -0.03 0.05 21 1 0.07 0.00 -0.07 -0.27 -0.02 0.01 -0.49 0.05 -0.05 22 1 0.07 0.00 -0.07 0.27 -0.02 -0.01 0.49 0.05 0.05 23 1 -0.03 0.00 -0.15 -0.12 0.05 -0.13 -0.21 -0.03 -0.05 13 14 15 A A A Frequencies -- 596.8640 628.3982 690.7052 Red. masses -- 2.7342 5.5121 4.6140 Frc consts -- 0.5739 1.2824 1.2969 IR Inten -- 2.3086 0.2419 0.0054 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.01 0.16 -0.12 -0.04 -0.08 0.19 0.00 0.20 2 6 0.00 0.00 -0.06 -0.04 -0.19 -0.13 0.04 -0.04 -0.03 3 6 0.00 0.00 -0.06 0.04 -0.19 0.13 -0.04 -0.04 0.03 4 6 0.16 0.01 0.16 0.12 -0.04 0.08 -0.19 0.00 -0.20 5 6 0.07 0.00 -0.02 -0.08 0.22 -0.01 0.01 -0.03 0.08 6 6 0.07 0.00 -0.02 0.08 0.22 0.01 -0.01 -0.03 -0.08 7 1 -0.11 -0.03 -0.06 -0.07 -0.16 -0.13 -0.21 -0.03 -0.06 8 1 -0.11 0.03 -0.06 0.07 -0.16 0.13 0.21 -0.03 0.06 9 1 -0.31 -0.02 -0.50 -0.16 0.30 -0.21 0.19 -0.09 0.38 10 1 -0.31 0.02 -0.50 0.16 0.30 0.21 -0.19 -0.09 -0.38 11 8 -0.04 -0.04 -0.04 -0.11 -0.08 0.05 0.04 0.06 0.04 12 8 -0.04 0.04 -0.04 0.11 -0.08 -0.05 -0.04 0.06 -0.04 13 6 -0.09 0.00 0.04 0.00 -0.02 0.00 0.00 -0.14 0.00 14 6 -0.09 0.01 -0.02 0.03 -0.03 0.11 -0.01 -0.06 0.13 15 6 0.00 0.00 0.00 -0.05 0.13 0.10 -0.02 0.14 0.13 16 6 0.00 0.00 0.00 0.05 0.13 -0.10 0.02 0.14 -0.13 17 6 -0.09 -0.01 -0.02 -0.03 -0.03 -0.11 0.01 -0.06 -0.13 18 1 -0.02 0.00 0.05 0.00 0.18 0.00 0.00 0.07 0.00 19 1 -0.12 0.00 0.11 0.00 -0.18 0.00 0.00 -0.28 0.00 20 1 -0.10 0.02 -0.01 -0.04 -0.02 -0.03 0.08 -0.11 -0.01 21 1 0.20 0.00 0.04 -0.20 0.08 0.11 -0.06 0.06 0.19 22 1 0.20 0.00 0.04 0.20 0.08 -0.11 0.06 0.06 -0.19 23 1 -0.10 -0.02 -0.01 0.04 -0.02 0.03 -0.08 -0.11 0.01 16 17 18 A A A Frequencies -- 729.0356 731.7873 805.9767 Red. masses -- 7.2634 5.5150 4.2321 Frc consts -- 2.2745 1.7401 1.6198 IR Inten -- 3.0885 1.4162 2.6569 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.18 0.11 0.01 0.04 -0.04 0.04 0.07 -0.01 2 6 -0.04 0.13 0.10 0.08 -0.03 0.17 -0.11 0.11 0.18 3 6 0.04 0.13 -0.10 0.08 0.03 0.17 -0.11 -0.11 0.18 4 6 -0.13 -0.18 -0.11 0.01 -0.04 -0.04 0.04 -0.07 -0.01 5 6 -0.18 0.24 0.16 0.03 -0.01 -0.06 0.13 -0.02 -0.14 6 6 0.18 0.24 -0.16 0.03 0.01 -0.06 0.13 0.02 -0.14 7 1 -0.09 0.15 0.08 0.04 0.15 0.08 -0.19 0.23 0.09 8 1 0.09 0.15 -0.08 0.04 -0.15 0.08 -0.19 -0.23 0.09 9 1 -0.09 0.22 0.25 0.21 0.01 0.16 0.30 -0.05 0.12 10 1 0.09 0.22 -0.25 0.21 -0.01 0.16 0.30 0.05 0.12 11 8 0.03 -0.17 0.06 0.01 -0.05 0.02 0.00 -0.10 0.02 12 8 -0.03 -0.17 -0.06 0.01 0.05 0.02 0.00 0.10 0.02 13 6 0.00 0.03 0.00 -0.26 0.00 0.13 0.06 0.00 -0.08 14 6 0.10 0.09 -0.05 -0.03 0.28 -0.01 -0.07 -0.12 -0.05 15 6 0.01 -0.09 -0.08 0.02 0.02 -0.19 -0.02 0.00 0.04 16 6 -0.01 -0.09 0.08 0.02 -0.02 -0.19 -0.02 0.00 0.04 17 6 -0.10 0.09 0.05 -0.03 -0.28 -0.01 -0.07 0.12 -0.05 18 1 0.00 -0.09 0.00 -0.15 0.00 0.15 0.30 0.00 -0.03 19 1 0.00 -0.06 0.00 -0.31 0.00 0.25 -0.05 0.00 0.16 20 1 0.17 0.08 0.10 0.04 0.24 -0.07 -0.23 -0.08 -0.16 21 1 -0.06 -0.07 -0.10 0.00 -0.17 -0.02 -0.03 0.10 -0.06 22 1 0.06 -0.07 0.10 0.00 0.17 -0.02 -0.03 -0.10 -0.06 23 1 -0.17 0.08 -0.10 0.04 -0.24 -0.07 -0.23 0.08 -0.16 19 20 21 A A A Frequencies -- 837.8404 843.8172 892.8597 Red. masses -- 4.0767 1.3854 2.2469 Frc consts -- 1.6861 0.5812 1.0554 IR Inten -- 2.3521 64.7069 0.3845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.07 -0.01 0.01 -0.02 -0.02 0.04 -0.04 2 6 0.01 0.15 0.15 -0.05 0.02 -0.02 0.00 -0.05 0.16 3 6 -0.01 0.15 -0.15 -0.05 -0.02 -0.02 0.00 -0.05 -0.16 4 6 0.06 -0.04 0.07 -0.01 -0.01 -0.02 0.02 0.04 0.04 5 6 -0.01 0.03 0.00 0.03 0.00 0.02 -0.06 -0.03 0.06 6 6 0.01 0.03 0.00 0.03 0.00 0.02 0.06 -0.03 -0.06 7 1 0.05 0.21 0.12 0.01 0.00 -0.01 0.12 -0.34 0.24 8 1 -0.05 0.21 -0.12 0.01 0.00 -0.01 -0.12 -0.34 -0.24 9 1 -0.10 0.08 -0.17 -0.12 0.00 -0.18 -0.24 -0.20 -0.02 10 1 0.10 0.08 0.17 -0.12 0.00 -0.18 0.24 -0.20 0.02 11 8 0.01 -0.07 -0.01 0.00 0.00 0.00 -0.01 0.04 -0.01 12 8 -0.01 -0.07 0.01 0.00 0.00 0.00 0.01 0.04 0.01 13 6 0.00 -0.13 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 14 6 -0.19 -0.09 0.03 0.01 0.01 0.01 0.08 0.05 0.02 15 6 -0.04 0.08 0.12 0.10 0.00 0.02 -0.01 0.00 0.06 16 6 0.04 0.08 -0.12 0.10 0.00 0.02 0.01 0.00 -0.06 17 6 0.19 -0.09 -0.03 0.01 -0.01 0.01 -0.08 0.05 -0.02 18 1 0.00 -0.10 0.00 0.02 0.00 0.03 0.00 0.19 0.00 19 1 0.00 0.21 0.00 -0.05 0.00 0.07 0.00 -0.43 0.00 20 1 0.01 -0.15 0.03 -0.06 0.02 -0.07 0.08 0.04 0.05 21 1 0.38 0.00 0.25 -0.64 -0.02 -0.08 -0.04 -0.13 0.16 22 1 -0.38 0.00 -0.25 -0.64 0.02 -0.08 0.04 -0.13 -0.16 23 1 -0.01 -0.15 -0.03 -0.06 -0.02 -0.07 -0.08 0.04 -0.05 22 23 24 A A A Frequencies -- 895.5962 934.1144 948.9810 Red. masses -- 1.8442 1.8201 1.5832 Frc consts -- 0.8716 0.9357 0.8400 IR Inten -- 64.6760 0.8785 5.5788 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.11 0.00 0.00 0.02 0.00 -0.01 0.00 2 6 0.02 -0.02 -0.06 -0.08 0.06 -0.03 0.04 0.02 0.01 3 6 0.02 0.02 -0.06 -0.08 -0.06 -0.03 -0.04 0.02 -0.01 4 6 0.06 0.02 0.11 0.00 0.00 0.02 0.00 -0.01 0.00 5 6 -0.07 0.00 -0.08 0.02 0.00 -0.03 0.03 0.01 -0.01 6 6 -0.07 0.00 -0.08 0.02 0.00 -0.03 -0.03 0.01 0.01 7 1 -0.12 -0.11 -0.04 -0.12 0.00 -0.01 0.14 0.01 0.02 8 1 -0.12 0.11 -0.04 -0.12 0.00 -0.01 -0.14 0.01 -0.02 9 1 0.35 -0.01 0.50 0.05 -0.04 0.05 0.03 0.06 -0.06 10 1 0.35 0.01 0.50 0.05 0.04 0.05 -0.03 0.06 0.06 11 8 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 12 8 -0.01 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 13 6 -0.05 0.00 0.02 0.10 0.00 0.16 0.00 -0.03 0.00 14 6 0.00 -0.01 -0.01 0.03 0.02 0.04 0.00 0.03 -0.02 15 6 0.04 0.00 0.04 0.00 0.01 -0.06 0.12 0.00 0.09 16 6 0.04 0.00 0.04 0.00 -0.01 -0.06 -0.12 0.00 -0.09 17 6 0.00 0.01 -0.01 0.03 -0.02 0.04 0.00 0.03 0.02 18 1 0.00 0.00 0.02 -0.62 0.00 0.00 0.00 -0.36 0.00 19 1 -0.06 0.00 0.05 0.38 0.00 -0.51 0.00 0.20 0.00 20 1 0.04 -0.02 0.00 -0.16 0.06 -0.09 -0.01 0.01 -0.10 21 1 -0.24 0.02 -0.03 0.05 -0.09 0.04 -0.56 -0.15 0.10 22 1 -0.24 -0.02 -0.03 0.05 0.09 0.04 0.56 -0.15 -0.10 23 1 0.04 0.02 0.00 -0.16 -0.06 -0.09 0.01 0.01 0.10 25 26 27 A A A Frequencies -- 968.8777 977.0632 991.2544 Red. masses -- 1.8381 1.3896 1.6250 Frc consts -- 1.0166 0.7816 0.9408 IR Inten -- 4.4827 6.2350 5.8821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.02 -0.02 -0.01 0.03 -0.02 0.01 2 6 -0.05 0.01 0.04 0.09 0.03 0.01 0.04 0.02 0.00 3 6 0.05 0.01 -0.04 -0.09 0.03 -0.01 0.04 -0.02 0.00 4 6 0.01 0.01 0.00 -0.02 -0.02 0.01 0.03 0.02 0.01 5 6 -0.02 -0.01 0.06 0.05 0.02 -0.05 -0.03 0.00 0.01 6 6 0.02 -0.01 -0.06 -0.05 0.02 0.05 -0.03 0.00 0.01 7 1 -0.27 0.06 0.00 0.28 0.09 0.01 0.20 -0.02 0.03 8 1 0.27 0.06 0.00 -0.28 0.09 -0.01 0.20 0.02 0.03 9 1 -0.21 -0.11 -0.11 0.13 0.15 -0.05 0.03 0.03 0.05 10 1 0.21 -0.11 0.11 -0.13 0.15 0.05 0.03 -0.03 0.05 11 8 0.00 0.01 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 12 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 13 6 0.00 0.06 0.00 0.00 0.00 0.00 0.12 0.00 -0.09 14 6 -0.03 -0.11 0.03 0.01 -0.02 0.02 -0.08 0.03 0.04 15 6 0.10 0.02 -0.04 0.02 0.00 -0.02 0.02 -0.01 -0.05 16 6 -0.10 0.02 0.04 -0.02 0.00 0.02 0.02 0.01 -0.05 17 6 0.03 -0.11 -0.03 -0.01 -0.02 -0.02 -0.08 -0.03 0.04 18 1 0.00 0.39 0.00 0.00 0.60 0.00 0.15 0.00 -0.06 19 1 0.00 0.09 0.00 0.00 -0.56 0.00 0.06 0.00 0.00 20 1 -0.08 -0.07 0.08 0.00 -0.02 -0.02 -0.52 0.20 0.26 21 1 -0.31 0.22 -0.27 -0.06 0.04 -0.07 -0.10 -0.12 0.04 22 1 0.31 0.22 0.27 0.06 0.04 0.07 -0.10 0.12 0.04 23 1 0.08 -0.07 -0.08 0.00 -0.02 0.02 -0.52 -0.20 0.26 28 29 30 A A A Frequencies -- 994.6880 1045.6502 1047.7447 Red. masses -- 1.6575 1.8930 1.8846 Frc consts -- 0.9662 1.2195 1.2189 IR Inten -- 0.6833 0.0097 48.1353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.03 0.02 -0.01 0.01 0.07 -0.03 -0.04 2 6 -0.03 0.00 0.03 0.03 0.00 0.00 0.08 0.04 0.04 3 6 0.03 0.00 -0.03 -0.03 0.00 0.00 0.08 -0.04 0.04 4 6 0.03 0.01 0.03 -0.02 -0.01 -0.01 0.07 0.03 -0.04 5 6 -0.11 0.00 -0.10 0.02 0.00 0.01 -0.07 0.02 0.05 6 6 0.11 0.00 0.10 -0.02 0.00 -0.01 -0.07 -0.02 0.05 7 1 0.01 -0.02 0.04 0.22 -0.02 0.02 0.16 0.26 -0.05 8 1 -0.01 -0.02 -0.04 -0.22 -0.02 -0.02 0.16 -0.26 -0.05 9 1 0.37 -0.04 0.56 -0.01 0.04 -0.07 0.06 0.24 -0.03 10 1 -0.37 -0.04 -0.56 0.01 0.04 0.07 0.06 -0.24 -0.03 11 8 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.03 0.00 12 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 13 6 0.00 0.03 0.00 0.00 0.16 0.00 -0.03 0.00 0.08 14 6 0.00 -0.04 0.00 0.10 -0.10 -0.03 -0.05 -0.05 -0.05 15 6 0.02 0.01 0.01 -0.04 0.01 0.06 0.00 0.01 0.02 16 6 -0.02 0.01 -0.01 0.04 0.01 -0.06 0.00 -0.01 0.02 17 6 0.00 -0.04 0.00 -0.10 -0.10 0.03 -0.05 0.05 -0.05 18 1 0.00 0.09 0.00 0.00 0.18 0.00 -0.27 0.00 0.01 19 1 0.00 0.09 0.00 0.00 0.54 0.00 0.07 0.00 -0.16 20 1 0.01 -0.03 0.02 0.43 -0.20 -0.08 -0.14 -0.05 -0.36 21 1 -0.08 0.03 -0.02 0.07 0.00 0.07 -0.02 0.25 -0.20 22 1 0.08 0.03 0.02 -0.07 0.00 -0.07 -0.02 -0.25 -0.20 23 1 -0.01 -0.03 -0.02 -0.43 -0.20 0.08 -0.14 0.05 -0.36 31 32 33 A A A Frequencies -- 1063.9796 1080.8499 1087.7033 Red. masses -- 1.6550 1.8293 1.1935 Frc consts -- 1.1039 1.2591 0.8320 IR Inten -- 3.1372 140.7702 3.5135 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.03 0.06 -0.02 0.00 -0.01 0.00 0.01 2 6 -0.01 0.04 -0.03 -0.07 0.10 -0.02 -0.05 0.01 -0.02 3 6 -0.01 -0.04 -0.03 -0.07 -0.10 -0.02 0.05 0.01 0.02 4 6 0.03 0.01 -0.03 0.06 0.02 0.00 0.01 0.00 -0.01 5 6 -0.03 0.01 0.02 -0.04 0.01 0.01 -0.01 0.00 0.01 6 6 -0.03 -0.01 0.02 -0.04 -0.01 0.01 0.01 0.00 -0.01 7 1 -0.36 0.40 -0.19 0.39 -0.09 0.09 -0.16 0.07 -0.04 8 1 -0.36 -0.40 -0.19 0.39 0.09 0.09 0.16 0.07 0.04 9 1 0.03 0.11 -0.03 0.08 0.13 0.01 -0.04 -0.05 0.02 10 1 0.03 -0.11 -0.03 0.08 -0.13 0.01 0.04 -0.05 -0.02 11 8 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 12 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 13 6 0.02 0.00 -0.06 -0.08 0.00 -0.04 0.00 0.01 0.00 14 6 0.06 0.10 -0.03 0.06 -0.02 0.07 -0.03 0.01 -0.06 15 6 -0.02 0.00 0.09 -0.02 0.01 -0.05 -0.01 -0.02 0.02 16 6 -0.02 0.00 0.09 -0.02 -0.01 -0.05 0.01 -0.02 -0.02 17 6 0.06 -0.10 -0.03 0.06 0.02 0.07 0.03 0.01 0.06 18 1 0.14 0.00 -0.03 0.19 0.00 0.02 0.00 0.39 0.00 19 1 -0.01 0.00 0.03 -0.14 0.00 0.17 0.00 -0.14 0.00 20 1 -0.10 0.13 -0.06 0.06 -0.08 -0.28 0.00 -0.06 -0.55 21 1 0.01 -0.17 0.25 0.08 -0.28 0.23 -0.03 -0.20 0.16 22 1 0.01 0.17 0.25 0.08 0.28 0.23 0.03 -0.20 -0.16 23 1 -0.10 -0.13 -0.06 0.06 0.08 -0.28 0.00 -0.06 0.55 34 35 36 A A A Frequencies -- 1110.1815 1111.1706 1120.6052 Red. masses -- 1.6023 1.3870 1.4345 Frc consts -- 1.1636 1.0090 1.0613 IR Inten -- 1.9713 41.2072 1.0391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 0.00 -0.01 -0.03 0.00 0.02 2 6 -0.01 -0.02 -0.02 -0.06 0.05 -0.01 0.00 0.03 -0.02 3 6 0.01 -0.02 0.02 -0.06 -0.05 -0.01 0.00 -0.03 -0.02 4 6 0.01 0.00 0.00 0.04 0.00 -0.01 -0.03 0.00 0.02 5 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.02 -0.01 -0.01 6 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 7 1 0.03 -0.22 0.05 -0.03 0.14 -0.04 0.13 -0.25 0.09 8 1 -0.03 -0.22 -0.05 -0.03 -0.14 -0.04 0.13 0.25 0.09 9 1 0.00 -0.01 0.01 0.07 0.13 -0.03 -0.09 -0.21 0.07 10 1 0.00 -0.01 -0.01 0.07 -0.13 -0.03 -0.09 0.21 0.07 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 -0.10 0.00 -0.06 0.00 0.01 -0.02 0.00 -0.02 14 6 -0.09 0.08 0.05 0.07 0.00 0.03 0.07 0.07 -0.02 15 6 0.03 -0.01 -0.06 0.00 -0.01 -0.03 -0.03 0.01 0.07 16 6 -0.03 -0.01 0.06 0.00 0.01 -0.03 -0.03 -0.01 0.07 17 6 0.09 0.08 -0.05 0.07 0.00 0.03 0.07 -0.07 -0.02 18 1 0.00 0.27 0.00 0.05 0.00 0.03 0.06 0.00 -0.01 19 1 0.00 0.28 0.00 -0.08 0.00 0.10 -0.04 0.00 0.04 20 1 0.56 -0.14 0.02 -0.02 0.08 0.45 -0.33 0.16 -0.28 21 1 -0.04 0.01 -0.08 0.09 0.33 -0.31 0.09 0.30 -0.16 22 1 0.04 0.01 0.08 0.09 -0.33 -0.31 0.09 -0.30 -0.16 23 1 -0.56 -0.14 -0.02 -0.02 -0.08 0.45 -0.33 -0.16 -0.28 37 38 39 A A A Frequencies -- 1160.1971 1172.5259 1209.3078 Red. masses -- 2.1391 1.1600 2.1091 Frc consts -- 1.6964 0.9396 1.8172 IR Inten -- 0.2909 9.3249 10.6788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 0.01 0.01 -0.02 0.01 0.00 0.03 2 6 0.15 -0.04 0.09 -0.04 -0.06 0.02 -0.07 -0.03 -0.02 3 6 -0.15 -0.04 -0.09 -0.04 0.06 0.02 -0.07 0.03 -0.02 4 6 0.02 0.00 0.04 0.01 -0.01 -0.02 0.01 0.00 0.03 5 6 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 7 1 -0.47 0.27 -0.10 -0.12 -0.36 0.12 0.28 0.20 -0.06 8 1 0.47 0.27 0.10 -0.12 0.36 0.12 0.28 -0.20 -0.06 9 1 0.04 0.03 0.00 0.24 0.48 -0.20 0.06 0.06 0.00 10 1 -0.04 0.03 0.00 0.24 -0.48 -0.20 0.06 -0.06 0.00 11 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.03 0.00 0.00 0.14 0.00 -0.08 14 6 0.06 0.02 0.10 0.01 0.02 -0.02 -0.09 0.12 0.07 15 6 -0.01 -0.01 -0.05 -0.01 0.00 0.02 0.00 0.02 0.02 16 6 0.01 -0.01 0.05 -0.01 0.00 0.02 0.00 -0.02 0.02 17 6 -0.06 0.02 -0.10 0.01 -0.02 -0.02 -0.09 -0.12 0.07 18 1 0.00 -0.19 0.00 0.00 0.00 -0.01 0.13 0.00 -0.05 19 1 0.00 0.22 0.00 0.02 0.00 -0.01 0.11 0.00 -0.07 20 1 0.07 -0.05 -0.31 -0.06 0.04 -0.04 0.40 -0.08 -0.19 21 1 0.03 -0.03 -0.02 0.01 0.02 0.00 -0.01 0.27 -0.18 22 1 -0.03 -0.03 0.02 0.01 -0.02 0.00 -0.01 -0.27 -0.18 23 1 -0.07 -0.05 0.31 -0.06 -0.04 -0.04 0.40 0.08 -0.19 40 41 42 A A A Frequencies -- 1212.9948 1229.3135 1231.9473 Red. masses -- 1.4124 1.7562 1.4284 Frc consts -- 1.2244 1.5636 1.2773 IR Inten -- 1.7191 26.4021 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.13 -0.01 -0.10 -0.05 0.00 0.04 2 6 -0.02 0.04 -0.01 -0.05 0.03 0.01 0.02 0.01 -0.02 3 6 0.02 0.04 0.01 0.05 0.03 -0.01 -0.02 0.01 0.02 4 6 0.01 0.00 -0.02 -0.13 -0.01 0.10 0.05 0.00 -0.04 5 6 -0.01 0.00 0.01 0.03 0.00 -0.03 -0.01 0.00 0.01 6 6 0.01 0.00 -0.01 -0.03 0.00 0.03 0.01 0.00 -0.01 7 1 0.31 -0.16 0.09 -0.26 -0.42 0.12 0.07 0.00 0.01 8 1 -0.31 -0.16 -0.09 0.26 -0.42 -0.12 -0.07 0.00 -0.01 9 1 -0.02 -0.03 0.01 0.18 0.31 -0.13 -0.06 -0.11 0.05 10 1 0.02 -0.03 -0.01 -0.18 0.31 0.13 0.06 -0.11 -0.05 11 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 13 6 0.00 -0.08 0.00 0.00 0.04 0.00 0.00 0.09 0.00 14 6 0.05 0.00 0.10 0.00 -0.01 0.01 -0.04 0.02 0.02 15 6 -0.01 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 -0.05 0.07 16 6 0.01 -0.02 0.01 0.01 -0.02 -0.03 0.01 -0.05 -0.07 17 6 -0.05 0.00 -0.10 0.00 -0.01 -0.01 0.04 0.02 -0.02 18 1 0.00 0.09 0.00 0.00 -0.13 0.00 0.00 -0.42 0.00 19 1 0.00 0.42 0.00 0.00 -0.11 0.00 0.00 -0.44 0.00 20 1 -0.32 0.06 -0.34 -0.02 -0.02 -0.15 0.17 -0.09 -0.22 21 1 0.03 0.14 -0.13 0.02 0.12 -0.10 0.03 0.34 -0.27 22 1 -0.03 0.14 0.13 -0.02 0.12 0.10 -0.03 0.34 0.27 23 1 0.32 0.06 0.34 0.02 -0.02 0.15 -0.17 -0.09 0.22 43 44 45 A A A Frequencies -- 1245.0857 1260.3660 1278.5467 Red. masses -- 1.8573 2.4834 2.0755 Frc consts -- 1.6964 2.3243 1.9990 IR Inten -- 18.2004 2.8744 17.5925 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.02 -0.01 -0.02 -0.03 0.00 0.02 2 6 -0.08 -0.08 0.01 0.02 0.19 0.02 0.02 0.07 -0.04 3 6 -0.08 0.08 0.01 0.02 -0.19 0.02 -0.02 0.07 0.04 4 6 0.00 -0.01 0.03 0.02 0.01 -0.02 0.03 0.00 -0.02 5 6 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 0.01 6 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.01 7 1 0.55 0.20 -0.02 0.03 -0.38 0.17 0.08 -0.30 0.10 8 1 0.55 -0.20 -0.02 0.03 0.38 0.17 -0.08 -0.30 -0.10 9 1 0.03 0.02 0.00 -0.05 -0.07 0.03 -0.02 -0.04 0.02 10 1 0.03 -0.02 0.00 -0.05 0.07 0.03 0.02 -0.04 -0.02 11 8 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 12 8 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 13 6 -0.02 0.00 0.06 0.04 0.00 0.02 0.00 0.12 0.00 14 6 0.04 0.01 -0.13 -0.07 0.07 -0.12 -0.02 -0.07 0.08 15 6 -0.01 -0.01 0.06 0.00 -0.01 0.05 0.02 0.06 -0.13 16 6 -0.01 0.01 0.06 0.00 0.01 0.05 -0.02 0.06 0.13 17 6 0.04 -0.01 -0.13 -0.07 -0.07 -0.12 0.02 -0.07 -0.08 18 1 -0.04 0.00 0.03 -0.11 0.00 -0.02 0.00 -0.43 0.00 19 1 0.10 0.00 -0.18 0.07 0.00 -0.09 0.00 -0.29 0.00 20 1 -0.08 0.09 0.23 0.36 -0.02 0.32 0.02 -0.08 -0.08 21 1 -0.02 -0.11 0.13 -0.05 -0.03 0.06 -0.04 -0.36 0.25 22 1 -0.02 0.11 0.13 -0.05 0.03 0.06 0.04 -0.36 -0.25 23 1 -0.08 -0.09 0.23 0.36 0.02 0.32 -0.02 -0.08 0.08 46 47 48 A A A Frequencies -- 1287.9949 1310.3685 1325.3419 Red. masses -- 2.1734 1.8622 1.1154 Frc consts -- 2.1243 1.8839 1.1543 IR Inten -- 1.3756 46.6879 9.2083 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.03 -0.06 0.01 0.04 -0.02 0.00 0.01 2 6 -0.14 -0.10 0.08 0.01 0.00 -0.01 0.02 0.02 0.00 3 6 0.14 -0.10 -0.08 -0.01 0.00 0.01 0.02 -0.02 0.00 4 6 -0.08 0.00 0.03 0.06 0.01 -0.04 -0.02 0.00 0.01 5 6 0.02 0.00 -0.01 -0.12 -0.10 0.09 0.01 0.00 0.00 6 6 -0.02 0.00 0.01 0.12 -0.10 -0.09 0.01 0.00 0.00 7 1 0.36 0.47 -0.10 0.05 0.06 -0.01 -0.04 0.00 0.00 8 1 -0.36 0.47 0.10 -0.05 0.06 0.01 -0.04 0.00 0.00 9 1 0.04 0.08 -0.04 0.26 0.59 -0.20 0.03 0.04 -0.02 10 1 -0.04 0.08 0.04 -0.26 0.59 0.20 0.03 -0.04 -0.02 11 8 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.00 12 8 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.00 13 6 0.00 0.05 0.00 0.00 0.00 0.00 -0.07 0.00 0.04 14 6 -0.03 0.01 0.07 0.00 0.00 0.00 -0.01 0.00 0.01 15 6 0.01 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 -0.01 0.01 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.03 0.01 -0.07 0.00 0.00 0.00 -0.01 0.00 0.01 18 1 0.00 -0.27 0.00 0.00 0.00 0.00 0.69 0.00 0.15 19 1 0.00 -0.11 0.00 0.00 -0.01 0.00 0.27 0.00 -0.64 20 1 0.09 -0.05 -0.14 0.01 0.00 0.01 0.00 0.00 0.00 21 1 -0.01 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 0.01 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 -0.09 -0.05 0.14 -0.01 0.00 -0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1328.2649 1705.2252 1780.6172 Red. masses -- 2.9205 7.7913 12.6653 Frc consts -- 3.0358 13.3482 23.6595 IR Inten -- 198.8141 0.0719 690.1456 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.00 -0.14 0.00 0.00 0.00 0.07 0.56 0.06 2 6 -0.10 -0.10 0.05 0.00 -0.01 0.00 -0.01 -0.04 0.01 3 6 -0.10 0.10 0.05 0.00 0.01 0.00 0.01 -0.04 -0.01 4 6 0.19 0.00 -0.14 0.00 0.00 0.00 -0.07 0.56 -0.06 5 6 -0.07 0.02 0.05 0.00 0.00 0.00 -0.01 -0.04 0.01 6 6 -0.07 -0.02 0.05 0.00 0.00 0.00 0.01 -0.04 -0.01 7 1 -0.16 -0.24 0.07 0.00 0.00 0.00 0.02 0.07 -0.06 8 1 -0.16 0.24 0.07 0.00 0.00 0.00 -0.02 0.07 0.06 9 1 -0.26 -0.41 0.21 0.00 0.00 0.00 0.07 0.08 -0.06 10 1 -0.26 0.41 0.21 0.00 0.00 0.00 -0.07 0.08 0.06 11 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.05 -0.38 0.04 12 8 -0.01 0.01 0.01 0.00 0.00 0.00 -0.05 -0.38 -0.04 13 6 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.00 0.01 0.01 0.00 -0.03 -0.02 0.01 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.55 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.55 -0.02 0.00 0.00 0.00 17 6 0.00 -0.01 0.01 0.00 0.03 -0.02 -0.01 0.01 0.00 18 1 0.20 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 0.00 19 1 0.11 0.00 -0.18 0.00 0.00 0.00 0.00 0.01 0.00 20 1 -0.02 0.02 -0.01 -0.01 0.04 0.20 -0.01 0.00 0.00 21 1 0.01 0.01 -0.01 -0.05 0.20 0.33 0.00 0.00 -0.01 22 1 0.01 -0.01 -0.01 -0.05 -0.20 0.33 0.00 0.00 0.01 23 1 -0.02 -0.02 -0.01 -0.01 -0.04 0.20 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 1794.1693 1810.3168 2682.6476 Red. masses -- 12.4452 10.2115 1.0657 Frc consts -- 23.6036 19.7174 4.5186 IR Inten -- 29.5839 14.7748 16.8172 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.55 0.06 -0.05 -0.11 0.01 0.00 0.00 0.00 2 6 -0.02 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.05 3 6 -0.02 0.01 0.01 0.01 0.00 -0.01 0.00 -0.02 0.05 4 6 0.05 -0.55 0.06 -0.05 0.11 0.01 0.00 0.00 0.00 5 6 0.04 0.18 -0.03 0.05 0.62 -0.04 0.00 0.00 0.00 6 6 0.04 -0.18 -0.03 0.05 -0.62 -0.04 0.00 0.00 0.00 7 1 0.02 0.07 -0.05 0.00 0.00 0.01 -0.07 0.22 0.66 8 1 0.02 -0.07 -0.05 0.00 0.00 0.01 0.07 0.22 -0.66 9 1 -0.09 -0.05 0.10 -0.20 0.14 0.16 0.00 0.00 0.00 10 1 -0.09 0.05 0.10 -0.20 -0.14 0.16 0.00 0.00 0.00 11 8 -0.05 0.36 -0.04 0.00 -0.11 0.02 0.00 0.00 0.00 12 8 -0.05 -0.36 -0.04 0.00 0.11 0.02 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 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 21 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 55 56 57 A A A Frequencies -- 2692.4189 2697.1264 2726.5160 Red. masses -- 1.0781 1.0771 1.0693 Frc consts -- 4.6046 4.6163 4.6836 IR Inten -- 26.9041 170.2892 92.7118 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 -0.01 -0.03 0.00 -0.01 -0.04 0.00 0.00 0.00 3 6 0.00 0.01 -0.03 0.00 0.01 -0.04 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 -0.03 0.03 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.02 7 1 -0.05 0.16 0.45 -0.05 0.17 0.49 0.00 0.00 0.01 8 1 -0.05 -0.16 0.45 -0.05 -0.17 0.49 0.00 0.00 -0.01 9 1 -0.01 0.01 0.01 -0.01 0.00 0.01 0.47 -0.38 -0.36 10 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.47 -0.38 0.36 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 0.03 0.00 0.06 -0.03 0.00 -0.05 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.11 0.00 -0.50 -0.10 0.00 0.44 0.00 0.00 0.00 19 1 -0.47 0.00 -0.20 0.46 0.00 0.20 0.00 0.00 0.00 20 1 0.01 0.03 0.00 0.01 0.03 0.00 0.00 0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 22 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 23 1 0.01 -0.03 0.00 0.01 -0.03 0.00 0.00 0.01 0.00 58 59 60 A A A Frequencies -- 2736.0696 2738.6653 2741.0323 Red. masses -- 1.0699 1.0737 1.0779 Frc consts -- 4.7188 4.7447 4.7716 IR Inten -- 96.9525 59.5124 144.7083 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 -0.01 0.01 0.01 -0.04 0.03 0.03 6 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.03 0.03 7 1 0.00 -0.01 -0.03 0.00 -0.01 -0.04 0.00 0.01 0.02 8 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 -0.01 0.02 9 1 0.01 -0.01 -0.01 0.11 -0.09 -0.09 0.46 -0.37 -0.34 10 1 -0.01 -0.01 0.01 0.11 0.09 -0.09 0.46 0.37 -0.34 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.05 -0.01 -0.02 -0.05 0.01 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 6 -0.02 0.05 0.01 -0.02 0.05 0.01 0.00 -0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 19 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.01 20 1 -0.22 -0.66 0.09 0.21 0.64 -0.09 -0.05 -0.16 0.02 21 1 0.00 0.01 0.01 0.01 -0.04 -0.05 0.00 0.02 0.02 22 1 0.00 0.01 -0.01 0.01 0.04 -0.05 0.00 -0.02 0.02 23 1 0.22 -0.66 -0.09 0.21 -0.64 -0.09 -0.05 0.16 0.02 61 62 63 A A A Frequencies -- 2765.2933 2775.5326 2788.2900 Red. masses -- 1.0489 1.0744 1.0909 Frc consts -- 4.7256 4.8764 4.9970 IR Inten -- 62.1831 99.9529 80.6500 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 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.01 0.01 10 1 0.01 0.01 -0.01 -0.01 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 0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 -0.01 0.04 0.04 0.01 -0.04 -0.04 16 6 0.00 0.00 0.00 0.01 0.04 -0.04 0.01 0.04 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 -0.11 0.00 0.71 0.00 0.00 0.00 0.01 0.00 -0.05 19 1 -0.62 0.00 -0.31 0.00 0.00 0.00 0.04 0.00 0.02 20 1 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.02 0.06 -0.01 21 1 -0.01 0.03 0.04 0.08 -0.46 -0.53 -0.08 0.46 0.52 22 1 -0.01 -0.03 0.04 -0.08 -0.46 0.53 -0.08 -0.46 0.52 23 1 -0.01 0.02 0.00 0.00 -0.01 0.00 0.02 -0.06 -0.01 ------------------- - 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 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1674.867981702.460842654.37249 X 0.99966 -0.00010 -0.02618 Y 0.00010 1.00000 0.00000 Z 0.02618 0.00000 0.99966 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05171 0.05088 0.03263 Rotational constants (GHZ): 1.07754 1.06008 0.67991 Zero-point vibrational energy 457744.5 (Joules/Mol) 109.40356 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 42.64 105.50 226.77 277.34 390.19 (Kelvin) 499.32 533.55 557.89 619.42 675.10 680.70 725.10 858.75 904.12 993.77 1048.92 1052.88 1159.62 1205.46 1214.06 1284.62 1288.56 1343.98 1365.37 1394.00 1405.77 1426.19 1431.13 1504.46 1507.47 1530.83 1555.10 1564.96 1597.30 1598.72 1612.30 1669.26 1687.00 1739.92 1745.23 1768.71 1772.50 1791.40 1813.38 1839.54 1853.14 1885.33 1906.87 1911.07 2453.44 2561.91 2581.41 2604.64 3859.73 3873.79 3880.56 3922.84 3936.59 3940.32 3943.73 3978.64 3993.37 4011.72 Zero-point correction= 0.174346 (Hartree/Particle) Thermal correction to Energy= 0.184122 Thermal correction to Enthalpy= 0.185066 Thermal correction to Gibbs Free Energy= 0.138268 Sum of electronic and zero-point Energies= 0.144155 Sum of electronic and thermal Energies= 0.153932 Sum of electronic and thermal Enthalpies= 0.154876 Sum of electronic and thermal Free Energies= 0.108078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.538 39.750 98.495 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.405 Vibrational 113.761 33.789 26.720 Vibration 1 0.593 1.984 5.854 Vibration 2 0.599 1.967 4.062 Vibration 3 0.621 1.894 2.578 Vibration 4 0.635 1.850 2.201 Vibration 5 0.675 1.726 1.589 Vibration 6 0.725 1.581 1.180 Vibration 7 0.743 1.532 1.076 Vibration 8 0.756 1.496 1.009 Vibration 9 0.792 1.404 0.857 Vibration 10 0.826 1.318 0.740 Vibration 11 0.830 1.310 0.729 Vibration 12 0.859 1.241 0.648 Vibration 13 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.251875D-63 -63.598815 -146.441684 Total V=0 0.393054D+17 16.594453 38.210140 Vib (Bot) 0.283331D-77 -77.547705 -178.560190 Vib (Bot) 1 0.698594D+01 0.844225 1.943900 Vib (Bot) 2 0.281141D+01 0.448925 1.033688 Vib (Bot) 3 0.128359D+01 0.108426 0.249660 Vib (Bot) 4 0.103724D+01 0.015881 0.036566 Vib (Bot) 5 0.712196D+00 -0.147400 -0.339402 Vib (Bot) 6 0.532653D+00 -0.273556 -0.629886 Vib (Bot) 7 0.490661D+00 -0.309219 -0.712003 Vib (Bot) 8 0.463743D+00 -0.333723 -0.768424 Vib (Bot) 9 0.404556D+00 -0.393021 -0.904965 Vib (Bot) 10 0.359716D+00 -0.444040 -1.022440 Vib (Bot) 11 0.355585D+00 -0.449057 -1.033992 Vib (Bot) 12 0.324968D+00 -0.488159 -1.124027 Vib (Bot) 13 0.250980D+00 -0.600360 -1.382380 Vib (V=0) 0.442143D+03 2.645563 6.091633 Vib (V=0) 1 0.750381D+01 0.875282 2.015412 Vib (V=0) 2 0.335553D+01 0.525761 1.210610 Vib (V=0) 3 0.187753D+01 0.273588 0.629960 Vib (V=0) 4 0.165147D+01 0.217870 0.501663 Vib (V=0) 5 0.137019D+01 0.136779 0.314946 Vib (V=0) 6 0.123056D+01 0.090103 0.207470 Vib (V=0) 7 0.120053D+01 0.079374 0.182766 Vib (V=0) 8 0.118195D+01 0.072600 0.167167 Vib (V=0) 9 0.114317D+01 0.058110 0.133804 Vib (V=0) 10 0.111595D+01 0.047645 0.109707 Vib (V=0) 11 0.111355D+01 0.046709 0.107551 Vib (V=0) 12 0.109633D+01 0.039940 0.091964 Vib (V=0) 13 0.105946D+01 0.025083 0.057756 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.984819D+06 5.993356 13.800213 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001841 0.000016808 -0.000001878 2 6 -0.000003152 -0.000013153 0.000019752 3 6 -0.000002980 0.000013281 0.000020740 4 6 0.000001669 -0.000016931 -0.000002169 5 6 -0.000003740 -0.000000482 0.000005579 6 6 -0.000003745 0.000000546 0.000005342 7 1 -0.000001780 -0.000003928 -0.000023527 8 1 -0.000001505 0.000004187 -0.000023951 9 1 0.000000008 0.000000208 -0.000000527 10 1 -0.000000091 -0.000000255 -0.000000643 11 8 -0.000003958 0.000016287 -0.000001776 12 8 -0.000004009 -0.000016367 -0.000001658 13 6 0.000016766 -0.000000224 0.000000745 14 6 -0.000002484 -0.000009929 -0.000014550 15 6 -0.000000525 0.000004516 0.000010288 16 6 0.000000089 -0.000004485 0.000010537 17 6 -0.000002446 0.000009863 -0.000014415 18 1 0.000000848 0.000000010 0.000004440 19 1 -0.000002420 0.000000029 0.000000048 20 1 0.000007409 0.000004995 0.000000295 21 1 -0.000001578 -0.000000367 0.000003514 22 1 -0.000001589 0.000000330 0.000003478 23 1 0.000007373 -0.000004940 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023951 RMS 0.000008495 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023728 RMS 0.000004418 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00047 0.00295 0.00672 0.00950 0.01361 Eigenvalues --- 0.01528 0.01742 0.02002 0.02133 0.02318 Eigenvalues --- 0.02541 0.02748 0.03040 0.03332 0.03386 Eigenvalues --- 0.03434 0.03514 0.03650 0.03872 0.04088 Eigenvalues --- 0.04544 0.04633 0.04800 0.05071 0.06311 Eigenvalues --- 0.07032 0.07993 0.08730 0.08867 0.09823 Eigenvalues --- 0.10187 0.10460 0.10516 0.13099 0.13688 Eigenvalues --- 0.14884 0.15139 0.16686 0.20133 0.21319 Eigenvalues --- 0.21894 0.22451 0.23733 0.25287 0.25313 Eigenvalues --- 0.25707 0.26169 0.26509 0.26838 0.27069 Eigenvalues --- 0.27797 0.29175 0.29657 0.30716 0.32010 Eigenvalues --- 0.34764 0.36990 0.38238 0.42137 0.61629 Eigenvalues --- 0.71447 0.88212 0.88468 Angle between quadratic step and forces= 84.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064263 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86303 0.00000 0.00000 0.00001 0.00001 2.86304 R2 2.82310 0.00001 0.00000 0.00002 0.00002 2.82312 R3 2.29021 0.00002 0.00000 0.00001 0.00001 2.29022 R4 2.94337 0.00001 0.00000 0.00007 0.00007 2.94344 R5 2.11060 0.00002 0.00000 0.00008 0.00008 2.11068 R6 2.97782 0.00001 0.00000 -0.00003 -0.00003 2.97780 R7 2.86303 0.00000 0.00000 0.00001 0.00001 2.86304 R8 2.11060 0.00002 0.00000 0.00008 0.00008 2.11068 R9 2.97783 0.00001 0.00000 -0.00003 -0.00003 2.97780 R10 2.82310 0.00001 0.00000 0.00002 0.00002 2.82312 R11 2.29021 0.00002 0.00000 0.00001 0.00001 2.29022 R12 2.51648 0.00000 0.00000 0.00000 0.00000 2.51649 R13 2.06932 0.00000 0.00000 -0.00002 -0.00002 2.06930 R14 2.06932 0.00000 0.00000 -0.00002 -0.00002 2.06930 R15 2.95496 0.00000 0.00000 0.00001 0.00001 2.95497 R16 2.95496 0.00000 0.00000 0.00000 0.00000 2.95497 R17 2.06889 0.00000 0.00000 -0.00002 -0.00002 2.06888 R18 2.07400 0.00000 0.00000 -0.00001 -0.00001 2.07399 R19 2.89342 0.00001 0.00000 0.00005 0.00005 2.89347 R20 2.06664 0.00001 0.00000 0.00002 0.00002 2.06667 R21 2.54330 0.00000 0.00000 0.00001 0.00001 2.54330 R22 2.02475 0.00000 0.00000 0.00000 0.00000 2.02476 R23 2.89342 0.00001 0.00000 0.00005 0.00005 2.89347 R24 2.02475 0.00000 0.00000 0.00000 0.00000 2.02476 R25 2.06664 0.00001 0.00000 0.00002 0.00002 2.06667 A1 2.06983 0.00000 0.00000 -0.00003 -0.00003 2.06980 A2 2.11111 0.00000 0.00000 0.00001 0.00001 2.11112 A3 2.10225 0.00000 0.00000 0.00002 0.00002 2.10227 A4 2.05222 0.00000 0.00000 -0.00009 -0.00009 2.05213 A5 1.87188 0.00000 0.00000 0.00003 0.00003 1.87190 A6 1.93378 0.00000 0.00000 0.00006 0.00006 1.93384 A7 1.90699 0.00000 0.00000 -0.00004 -0.00004 1.90695 A8 1.79907 0.00000 0.00000 -0.00001 -0.00001 1.79906 A9 1.89531 0.00000 0.00000 0.00007 0.00007 1.89538 A10 2.05222 0.00000 0.00000 -0.00009 -0.00009 2.05213 A11 1.90699 0.00000 0.00000 -0.00004 -0.00004 1.90695 A12 1.79907 0.00000 0.00000 -0.00001 -0.00001 1.79906 A13 1.87188 0.00000 0.00000 0.00003 0.00003 1.87190 A14 1.93377 0.00000 0.00000 0.00007 0.00007 1.93384 A15 1.89532 0.00000 0.00000 0.00006 0.00006 1.89538 A16 2.06983 0.00000 0.00000 -0.00003 -0.00003 2.06980 A17 2.11111 0.00000 0.00000 0.00001 0.00001 2.11112 A18 2.10225 0.00000 0.00000 0.00002 0.00002 2.10227 A19 2.14742 0.00000 0.00000 -0.00009 -0.00009 2.14733 A20 1.99514 0.00000 0.00000 0.00004 0.00004 1.99518 A21 2.14059 0.00000 0.00000 0.00005 0.00005 2.14064 A22 2.14742 0.00000 0.00000 -0.00008 -0.00009 2.14733 A23 1.99515 0.00000 0.00000 0.00003 0.00003 1.99518 A24 2.14059 0.00000 0.00000 0.00005 0.00005 2.14064 A25 1.62524 0.00000 0.00000 -0.00001 -0.00001 1.62522 A26 2.00153 0.00000 0.00000 0.00001 0.00001 2.00154 A27 1.97876 0.00000 0.00000 -0.00001 -0.00001 1.97876 A28 2.00153 0.00000 0.00000 0.00001 0.00001 2.00154 A29 1.97876 0.00000 0.00000 -0.00001 -0.00001 1.97876 A30 1.87397 0.00000 0.00000 0.00001 0.00001 1.87398 A31 1.74902 0.00001 0.00000 0.00006 0.00006 1.74908 A32 1.86284 0.00000 0.00000 0.00000 0.00000 1.86284 A33 1.98960 0.00000 0.00000 0.00006 0.00006 1.98966 A34 1.74477 0.00000 0.00000 -0.00002 -0.00002 1.74475 A35 2.04864 0.00000 0.00000 -0.00007 -0.00007 2.04857 A36 2.03187 0.00000 0.00000 -0.00002 -0.00002 2.03184 A37 1.87762 0.00000 0.00000 -0.00001 -0.00001 1.87761 A38 2.13452 0.00000 0.00000 0.00003 0.00003 2.13455 A39 2.27099 0.00000 0.00000 -0.00002 -0.00002 2.27097 A40 1.87762 0.00000 0.00000 -0.00001 -0.00001 1.87761 A41 2.27099 0.00000 0.00000 -0.00002 -0.00002 2.27097 A42 2.13452 0.00000 0.00000 0.00003 0.00003 2.13455 A43 1.74902 0.00001 0.00000 0.00006 0.00006 1.74908 A44 1.86284 0.00000 0.00000 0.00000 0.00000 1.86284 A45 1.98960 0.00000 0.00000 0.00006 0.00006 1.98966 A46 1.74477 0.00000 0.00000 -0.00002 -0.00002 1.74475 A47 2.04864 0.00000 0.00000 -0.00007 -0.00007 2.04857 A48 2.03187 0.00000 0.00000 -0.00002 -0.00002 2.03184 D1 -0.17173 0.00000 0.00000 -0.00129 -0.00129 -0.17302 D2 -2.32723 0.00000 0.00000 -0.00120 -0.00120 -2.32842 D3 1.89011 0.00000 0.00000 -0.00133 -0.00133 1.88878 D4 2.96834 0.00000 0.00000 -0.00122 -0.00122 2.96713 D5 0.81284 0.00000 0.00000 -0.00112 -0.00112 0.81172 D6 -1.25301 0.00000 0.00000 -0.00125 -0.00125 -1.25426 D7 0.18167 0.00000 0.00000 0.00137 0.00137 0.18304 D8 -2.96857 0.00000 0.00000 0.00127 0.00127 -2.96730 D9 -2.95841 0.00000 0.00000 0.00130 0.00130 -2.95711 D10 0.17454 0.00000 0.00000 0.00119 0.00119 0.17573 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 -2.13765 0.00000 0.00000 0.00006 0.00006 -2.13759 D13 2.13252 0.00000 0.00000 0.00001 0.00001 2.13253 D14 2.13767 0.00000 0.00000 -0.00008 -0.00008 2.13759 D15 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 -2.01301 0.00000 0.00000 -0.00005 -0.00005 -2.01306 D17 -2.13250 0.00000 0.00000 -0.00003 -0.00003 -2.13253 D18 2.01302 0.00000 0.00000 0.00004 0.00004 2.01306 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.85495 0.00000 0.00000 0.00011 0.00011 -2.85484 D21 -1.04403 0.00000 0.00000 0.00010 0.00010 -1.04393 D22 1.22433 0.00000 0.00000 0.00012 0.00012 1.22445 D23 -0.64471 0.00000 0.00000 0.00002 0.00002 -0.64469 D24 1.16621 0.00000 0.00000 0.00002 0.00002 1.16623 D25 -2.84862 0.00000 0.00000 0.00004 0.00004 -2.84858 D26 1.37667 0.00000 0.00000 0.00000 0.00000 1.37666 D27 -3.09560 0.00000 0.00000 -0.00001 -0.00001 -3.09561 D28 -0.82724 0.00000 0.00000 0.00001 0.00001 -0.82723 D29 0.17170 0.00000 0.00000 0.00132 0.00132 0.17302 D30 -2.96837 0.00000 0.00000 0.00124 0.00124 -2.96713 D31 2.32721 0.00000 0.00000 0.00122 0.00122 2.32842 D32 -0.81286 0.00000 0.00000 0.00114 0.00114 -0.81172 D33 -1.89012 0.00000 0.00000 0.00134 0.00134 -1.88878 D34 1.25299 0.00000 0.00000 0.00127 0.00127 1.25426 D35 0.64470 0.00000 0.00000 -0.00002 -0.00002 0.64469 D36 -1.16621 0.00000 0.00000 -0.00001 -0.00001 -1.16623 D37 2.84861 0.00000 0.00000 -0.00003 -0.00003 2.84858 D38 2.85494 0.00000 0.00000 -0.00010 -0.00010 2.85484 D39 1.04402 0.00000 0.00000 -0.00009 -0.00009 1.04393 D40 -1.22433 0.00000 0.00000 -0.00012 -0.00012 -1.22445 D41 -1.37668 0.00000 0.00000 0.00001 0.00001 -1.37666 D42 3.09559 0.00000 0.00000 0.00002 0.00002 3.09561 D43 0.82724 0.00000 0.00000 -0.00001 -0.00001 0.82723 D44 -0.18165 0.00000 0.00000 -0.00139 -0.00139 -0.18304 D45 2.96859 0.00000 0.00000 -0.00128 -0.00128 2.96730 D46 2.95843 0.00000 0.00000 -0.00132 -0.00132 2.95711 D47 -0.17452 0.00000 0.00000 -0.00121 -0.00121 -0.17573 D48 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D49 -3.13224 0.00000 0.00000 0.00012 0.00012 -3.13212 D50 3.13223 0.00000 0.00000 -0.00011 -0.00011 3.13212 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 -1.01851 0.00000 0.00000 0.00005 0.00005 -1.01846 D53 0.88720 0.00000 0.00000 0.00006 0.00006 0.88726 D54 3.10116 0.00000 0.00000 -0.00003 -0.00003 3.10113 D55 1.05891 0.00000 0.00000 0.00005 0.00005 1.05896 D56 2.96462 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0.00009 -2.81853 D75 0.33250 0.00000 0.00000 0.00011 0.00011 0.33262 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -3.13105 0.00000 0.00000 0.00002 0.00002 -3.13103 D78 3.13105 0.00000 0.00000 -0.00002 -0.00002 3.13103 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.22055 0.00000 0.00000 -0.00002 -0.00002 -1.22056 D81 0.59344 0.00000 0.00000 0.00004 0.00004 0.59348 D82 2.81862 0.00000 0.00000 -0.00008 -0.00008 2.81853 D83 1.91151 0.00000 0.00000 -0.00004 -0.00004 1.91147 D84 -2.55769 0.00000 0.00000 0.00002 0.00002 -2.55767 D85 -0.33251 0.00000 0.00000 -0.00011 -0.00011 -0.33262 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 19:59:38 2016.