Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7760. 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 27-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\endo_product_6-31Gd.ch k Default route: MaxDisk=10GB -------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity genchk -------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=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=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.45752 0.99373 0.67197 C 0.09006 1.07385 1.28968 C 0.09006 1.07385 -1.28968 C 1.45752 0.99373 -0.67197 H 2.34069 0.94721 1.31534 H 2.34069 0.94721 -1.31534 C -0.5776 2.35398 0.76316 H -1.62464 2.41684 1.15367 H -0.01706 3.24172 1.15113 C -0.5776 2.35398 -0.76316 H -1.62464 2.41684 -1.15367 H -0.01706 3.24172 -1.15113 H 0.1288 1.0647 -2.40719 H 0.1288 1.0647 2.40719 C -0.75149 -0.10294 -0.77432 H -1.79323 -0.02687 -1.18205 C -0.75149 -0.10294 0.77432 H -1.79323 -0.02687 1.18205 C -0.18273 -1.45363 -1.14263 C -0.18273 -1.45363 1.14263 O 0.0398 -2.00169 -2.20939 O 0.0398 -2.00169 2.20939 O 0.10814 -2.205 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5026 estimate D2E/DX2 ! ! R2 R(1,4) 1.3439 estimate D2E/DX2 ! ! R3 R(1,5) 1.0937 estimate D2E/DX2 ! ! R4 R(2,7) 1.5368 estimate D2E/DX2 ! ! R5 R(2,14) 1.1182 estimate D2E/DX2 ! ! R6 R(2,17) 1.5358 estimate D2E/DX2 ! ! R7 R(3,4) 1.5026 estimate D2E/DX2 ! ! R8 R(3,10) 1.5368 estimate D2E/DX2 ! ! R9 R(3,13) 1.1182 estimate D2E/DX2 ! ! R10 R(3,15) 1.5358 estimate D2E/DX2 ! ! R11 R(4,6) 1.0937 estimate D2E/DX2 ! ! R12 R(7,8) 1.1193 estimate D2E/DX2 ! ! R13 R(7,9) 1.1193 estimate D2E/DX2 ! ! R14 R(7,10) 1.5263 estimate D2E/DX2 ! ! R15 R(10,11) 1.1193 estimate D2E/DX2 ! ! R16 R(10,12) 1.1193 estimate D2E/DX2 ! ! R17 R(15,16) 1.1213 estimate D2E/DX2 ! ! R18 R(15,17) 1.5486 estimate D2E/DX2 ! ! R19 R(15,19) 1.5111 estimate D2E/DX2 ! ! R20 R(17,18) 1.1213 estimate D2E/DX2 ! ! R21 R(17,20) 1.5111 estimate D2E/DX2 ! ! R22 R(19,21) 1.2198 estimate D2E/DX2 ! ! R23 R(19,23) 1.3981 estimate D2E/DX2 ! ! R24 R(20,22) 1.2198 estimate D2E/DX2 ! ! R25 R(20,23) 1.3981 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.2731 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.6913 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.0348 estimate D2E/DX2 ! ! A4 A(1,2,7) 107.3941 estimate D2E/DX2 ! ! A5 A(1,2,14) 112.2631 estimate D2E/DX2 ! ! A6 A(1,2,17) 108.6543 estimate D2E/DX2 ! ! A7 A(7,2,14) 111.362 estimate D2E/DX2 ! ! A8 A(7,2,17) 106.5732 estimate D2E/DX2 ! ! A9 A(14,2,17) 110.3695 estimate D2E/DX2 ! ! A10 A(4,3,10) 107.3941 estimate D2E/DX2 ! ! A11 A(4,3,13) 112.2631 estimate D2E/DX2 ! ! A12 A(4,3,15) 108.6543 estimate D2E/DX2 ! ! A13 A(10,3,13) 111.362 estimate D2E/DX2 ! ! A14 A(10,3,15) 106.5732 estimate D2E/DX2 ! ! A15 A(13,3,15) 110.3695 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.2731 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.0348 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.6913 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.4916 estimate D2E/DX2 ! ! A20 A(2,7,9) 108.9252 estimate D2E/DX2 ! ! A21 A(2,7,10) 110.036 estimate D2E/DX2 ! ! A22 A(8,7,9) 107.6387 estimate D2E/DX2 ! ! A23 A(8,7,10) 110.4198 estimate D2E/DX2 ! ! A24 A(9,7,10) 110.2806 estimate D2E/DX2 ! ! A25 A(3,10,7) 110.036 estimate D2E/DX2 ! ! A26 A(3,10,11) 109.4916 estimate D2E/DX2 ! ! A27 A(3,10,12) 108.9252 estimate D2E/DX2 ! ! A28 A(7,10,11) 110.4198 estimate D2E/DX2 ! ! A29 A(7,10,12) 110.2806 estimate D2E/DX2 ! ! A30 A(11,10,12) 107.6387 estimate D2E/DX2 ! ! A31 A(3,15,16) 109.5776 estimate D2E/DX2 ! ! A32 A(3,15,17) 109.6072 estimate D2E/DX2 ! ! A33 A(3,15,19) 113.3824 estimate D2E/DX2 ! ! A34 A(16,15,17) 111.3235 estimate D2E/DX2 ! ! A35 A(16,15,19) 108.7655 estimate D2E/DX2 ! ! A36 A(17,15,19) 104.1068 estimate D2E/DX2 ! ! A37 A(2,17,15) 109.6072 estimate D2E/DX2 ! ! A38 A(2,17,18) 109.5776 estimate D2E/DX2 ! ! A39 A(2,17,20) 113.3824 estimate D2E/DX2 ! ! A40 A(15,17,18) 111.3235 estimate D2E/DX2 ! ! A41 A(15,17,20) 104.1068 estimate D2E/DX2 ! ! A42 A(18,17,20) 108.7655 estimate D2E/DX2 ! ! A43 A(15,19,21) 133.1119 estimate D2E/DX2 ! ! A44 A(15,19,23) 111.0675 estimate D2E/DX2 ! ! A45 A(21,19,23) 115.8053 estimate D2E/DX2 ! ! A46 A(17,20,22) 133.1119 estimate D2E/DX2 ! ! A47 A(17,20,23) 111.0675 estimate D2E/DX2 ! ! A48 A(22,20,23) 115.8053 estimate D2E/DX2 ! ! A49 A(19,23,20) 109.6222 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -57.6483 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 179.6199 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 57.2646 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 122.0368 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -0.695 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -123.0503 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 179.6617 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -179.6617 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0 estimate D2E/DX2 ! ! D11 D(1,2,7,8) 176.5913 estimate D2E/DX2 ! ! D12 D(1,2,7,9) -65.9465 estimate D2E/DX2 ! ! D13 D(1,2,7,10) 55.0556 estimate D2E/DX2 ! ! D14 D(14,2,7,8) -60.1217 estimate D2E/DX2 ! ! D15 D(14,2,7,9) 57.3405 estimate D2E/DX2 ! ! D16 D(14,2,7,10) 178.3426 estimate D2E/DX2 ! ! D17 D(17,2,7,8) 60.2995 estimate D2E/DX2 ! ! D18 D(17,2,7,9) 177.7617 estimate D2E/DX2 ! ! D19 D(17,2,7,10) -61.2362 estimate D2E/DX2 ! ! D20 D(1,2,17,15) -54.49 estimate D2E/DX2 ! ! D21 D(1,2,17,18) -176.9282 estimate D2E/DX2 ! ! D22 D(1,2,17,20) 61.3529 estimate D2E/DX2 ! ! D23 D(7,2,17,15) 60.9562 estimate D2E/DX2 ! ! D24 D(7,2,17,18) -61.482 estimate D2E/DX2 ! ! D25 D(7,2,17,20) 176.7991 estimate D2E/DX2 ! ! D26 D(14,2,17,15) -177.9864 estimate D2E/DX2 ! ! D27 D(14,2,17,18) 59.5754 estimate D2E/DX2 ! ! D28 D(14,2,17,20) -62.1435 estimate D2E/DX2 ! ! D29 D(10,3,4,1) 57.6483 estimate D2E/DX2 ! ! D30 D(10,3,4,6) -122.0368 estimate D2E/DX2 ! ! D31 D(13,3,4,1) -179.6199 estimate D2E/DX2 ! ! D32 D(13,3,4,6) 0.695 estimate D2E/DX2 ! ! D33 D(15,3,4,1) -57.2646 estimate D2E/DX2 ! ! D34 D(15,3,4,6) 123.0503 estimate D2E/DX2 ! ! D35 D(4,3,10,7) -55.0556 estimate D2E/DX2 ! ! D36 D(4,3,10,11) -176.5913 estimate D2E/DX2 ! ! D37 D(4,3,10,12) 65.9465 estimate D2E/DX2 ! ! D38 D(13,3,10,7) -178.3426 estimate D2E/DX2 ! ! D39 D(13,3,10,11) 60.1217 estimate D2E/DX2 ! ! D40 D(13,3,10,12) -57.3405 estimate D2E/DX2 ! ! D41 D(15,3,10,7) 61.2362 estimate D2E/DX2 ! ! D42 D(15,3,10,11) -60.2995 estimate D2E/DX2 ! ! D43 D(15,3,10,12) -177.7617 estimate D2E/DX2 ! ! D44 D(4,3,15,16) 176.9282 estimate D2E/DX2 ! ! D45 D(4,3,15,17) 54.49 estimate D2E/DX2 ! ! D46 D(4,3,15,19) -61.3529 estimate D2E/DX2 ! ! D47 D(10,3,15,16) 61.482 estimate D2E/DX2 ! ! D48 D(10,3,15,17) -60.9562 estimate D2E/DX2 ! ! D49 D(10,3,15,19) -176.7991 estimate D2E/DX2 ! ! D50 D(13,3,15,16) -59.5754 estimate D2E/DX2 ! ! D51 D(13,3,15,17) 177.9864 estimate D2E/DX2 ! ! D52 D(13,3,15,19) 62.1435 estimate D2E/DX2 ! ! D53 D(2,7,10,3) 0.0 estimate D2E/DX2 ! ! D54 D(2,7,10,11) 120.9805 estimate D2E/DX2 ! ! D55 D(2,7,10,12) -120.1856 estimate D2E/DX2 ! ! D56 D(8,7,10,3) -120.9805 estimate D2E/DX2 ! ! D57 D(8,7,10,11) 0.0 estimate D2E/DX2 ! ! D58 D(8,7,10,12) 118.8339 estimate D2E/DX2 ! ! D59 D(9,7,10,3) 120.1856 estimate D2E/DX2 ! ! D60 D(9,7,10,11) -118.8339 estimate D2E/DX2 ! ! D61 D(9,7,10,12) 0.0 estimate D2E/DX2 ! ! D62 D(3,15,17,2) 0.0 estimate D2E/DX2 ! ! D63 D(3,15,17,18) 121.3929 estimate D2E/DX2 ! ! D64 D(3,15,17,20) -121.5953 estimate D2E/DX2 ! ! D65 D(16,15,17,2) -121.3929 estimate D2E/DX2 ! ! D66 D(16,15,17,18) 0.0 estimate D2E/DX2 ! ! D67 D(16,15,17,20) 117.0118 estimate D2E/DX2 ! ! D68 D(19,15,17,2) 121.5953 estimate D2E/DX2 ! ! D69 D(19,15,17,18) -117.0118 estimate D2E/DX2 ! ! D70 D(19,15,17,20) 0.0 estimate D2E/DX2 ! ! D71 D(3,15,19,21) -61.4359 estimate D2E/DX2 ! ! D72 D(3,15,19,23) 120.0859 estimate D2E/DX2 ! ! D73 D(16,15,19,21) 60.7358 estimate D2E/DX2 ! ! D74 D(16,15,19,23) -117.7424 estimate D2E/DX2 ! ! D75 D(17,15,19,21) 179.511 estimate D2E/DX2 ! ! D76 D(17,15,19,23) 1.0328 estimate D2E/DX2 ! ! D77 D(2,17,20,22) 61.4359 estimate D2E/DX2 ! ! D78 D(2,17,20,23) -120.0859 estimate D2E/DX2 ! ! D79 D(15,17,20,22) -179.511 estimate D2E/DX2 ! ! D80 D(15,17,20,23) -1.0328 estimate D2E/DX2 ! ! D81 D(18,17,20,22) -60.7358 estimate D2E/DX2 ! ! D82 D(18,17,20,23) 117.7424 estimate D2E/DX2 ! ! D83 D(15,19,23,20) -1.7383 estimate D2E/DX2 ! ! D84 D(21,19,23,20) 179.4957 estimate D2E/DX2 ! ! D85 D(17,20,23,19) 1.7383 estimate D2E/DX2 ! ! D86 D(22,20,23,19) -179.4957 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457515 0.993728 0.671972 2 6 0 0.090063 1.073853 1.289685 3 6 0 0.090063 1.073853 -1.289685 4 6 0 1.457515 0.993728 -0.671972 5 1 0 2.340686 0.947209 1.315343 6 1 0 2.340686 0.947209 -1.315343 7 6 0 -0.577603 2.353983 0.763163 8 1 0 -1.624640 2.416843 1.153666 9 1 0 -0.017059 3.241719 1.151128 10 6 0 -0.577603 2.353983 -0.763163 11 1 0 -1.624640 2.416843 -1.153666 12 1 0 -0.017059 3.241719 -1.151128 13 1 0 0.128805 1.064705 -2.407191 14 1 0 0.128805 1.064705 2.407191 15 6 0 -0.751490 -0.102942 -0.774319 16 1 0 -1.793235 -0.026869 -1.182053 17 6 0 -0.751490 -0.102942 0.774319 18 1 0 -1.793235 -0.026869 1.182053 19 6 0 -0.182734 -1.453634 -1.142626 20 6 0 -0.182734 -1.453634 1.142626 21 8 0 0.039798 -2.001692 -2.209387 22 8 0 0.039798 -2.001692 2.209387 23 8 0 0.108139 -2.204999 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502636 0.000000 3 C 2.392580 2.579369 0.000000 4 C 1.343944 2.392580 1.502636 0.000000 5 H 1.093655 2.254329 3.444926 2.175219 0.000000 6 H 2.175219 3.444926 2.254329 1.093655 2.630687 7 C 2.449554 1.536794 2.509721 2.837536 3.286384 8 H 3.428844 2.182277 3.273193 3.854594 4.231994 9 H 2.730828 2.174929 3.266295 3.248311 3.294040 10 C 2.837536 2.509721 1.536794 2.449554 3.849105 11 H 3.854594 3.273193 2.182277 3.428844 4.896901 12 H 3.248311 3.266295 2.174929 2.730828 4.111838 13 H 3.354363 3.697090 1.118215 2.186663 4.331683 14 H 2.186663 1.118215 3.697090 3.354363 2.469484 15 C 2.859046 2.520549 1.535793 2.468373 3.876991 16 H 3.878969 3.296648 2.184029 3.445167 4.926978 17 C 2.468373 1.535793 2.520549 2.859046 3.310148 18 H 3.445167 2.184029 3.296648 3.878969 4.249222 19 C 3.460168 3.518344 2.546416 2.983540 4.263017 20 C 2.983540 2.546416 3.518344 3.460168 3.487338 21 O 4.391433 4.658863 3.210507 3.653232 5.139438 22 O 3.653232 3.210507 4.658863 4.391433 3.845701 23 O 3.536130 3.523419 3.523419 3.536130 4.080541 6 7 8 9 10 6 H 0.000000 7 C 3.849105 0.000000 8 H 4.896901 1.119255 0.000000 9 H 4.111838 1.119285 1.806860 0.000000 10 C 3.286384 1.526327 2.185057 2.183299 0.000000 11 H 4.231994 2.185057 2.307332 2.928620 1.119255 12 H 3.294040 2.183299 2.928620 2.302256 1.119285 13 H 2.469484 3.494624 4.193155 4.174003 2.205465 14 H 4.331683 2.205465 2.544439 2.517610 3.494624 15 C 3.310148 2.903545 3.290720 3.928548 2.463096 16 H 4.249222 3.306068 3.384633 4.391150 2.705862 17 C 3.876991 2.463096 2.693624 3.445015 2.903545 18 H 4.926978 2.705862 2.449686 3.720137 3.306068 19 C 3.487338 4.276202 4.725743 5.228298 3.846799 20 C 4.263017 3.846799 4.130352 4.698282 4.276202 21 O 3.845701 5.309345 5.796890 6.228134 4.630837 22 O 5.139438 4.630837 4.838218 5.349439 5.309345 23 O 4.080541 4.673005 5.069013 5.568438 4.673005 11 12 13 14 15 11 H 0.000000 12 H 1.806860 0.000000 13 H 2.544439 2.517610 0.000000 14 H 4.193155 4.174003 4.814381 0.000000 15 C 2.693624 3.445015 2.191937 3.501475 0.000000 16 H 2.449686 3.720137 2.527198 4.215263 1.121278 17 C 3.290720 3.928548 3.501475 2.191937 1.548638 18 H 3.384633 4.391150 4.215263 2.527198 2.217749 19 C 4.130352 4.698282 2.835174 4.363518 1.511127 20 C 4.725743 5.228298 4.363518 2.835174 2.412993 21 O 4.838218 5.349439 3.074059 5.542878 2.508149 22 O 5.796890 6.228134 5.542878 3.074059 3.624071 23 O 5.069013 5.568438 4.060290 4.060290 2.399412 16 17 18 19 20 16 H 0.000000 17 C 2.217749 0.000000 18 H 2.364107 1.121278 0.000000 19 C 2.151958 2.412993 3.167571 0.000000 20 C 3.167571 1.511127 2.151958 2.285253 0.000000 21 O 2.883635 3.624071 4.331490 1.219781 3.403804 22 O 4.331490 2.508149 2.883635 3.403804 1.219781 23 O 3.123575 2.399412 3.123575 1.398124 1.398124 21 22 23 21 O 0.000000 22 O 4.418774 0.000000 23 O 2.219773 2.219773 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457515 0.993728 0.671972 2 6 0 0.090063 1.073853 1.289685 3 6 0 0.090063 1.073853 -1.289685 4 6 0 1.457515 0.993728 -0.671972 5 1 0 2.340686 0.947209 1.315343 6 1 0 2.340686 0.947209 -1.315343 7 6 0 -0.577603 2.353983 0.763163 8 1 0 -1.624640 2.416843 1.153666 9 1 0 -0.017059 3.241719 1.151128 10 6 0 -0.577603 2.353983 -0.763163 11 1 0 -1.624640 2.416843 -1.153666 12 1 0 -0.017059 3.241719 -1.151128 13 1 0 0.128805 1.064705 -2.407191 14 1 0 0.128805 1.064705 2.407191 15 6 0 -0.751490 -0.102942 -0.774319 16 1 0 -1.793235 -0.026869 -1.182053 17 6 0 -0.751490 -0.102942 0.774319 18 1 0 -1.793235 -0.026869 1.182053 19 6 0 -0.182734 -1.453634 -1.142626 20 6 0 -0.182734 -1.453634 1.142626 21 8 0 0.039798 -2.001692 -2.209387 22 8 0 0.039798 -2.001692 2.209387 23 8 0 0.108139 -2.204999 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073787 0.8809454 0.6588872 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1940417666 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.45D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.747401656 A.U. after 15 cycles NFock= 15 Conv=0.69D-08 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21448 -19.15440 -19.15440 -10.33438 -10.33436 Alpha occ. eigenvalues -- -10.23848 -10.23829 -10.22346 -10.22343 -10.20980 Alpha occ. eigenvalues -- -10.20959 -10.20514 -10.20433 -1.13092 -1.05603 Alpha occ. eigenvalues -- -1.01384 -0.90773 -0.80302 -0.79158 -0.76555 Alpha occ. eigenvalues -- -0.68838 -0.63818 -0.62858 -0.61148 -0.57668 Alpha occ. eigenvalues -- -0.54589 -0.51502 -0.50540 -0.47851 -0.46462 Alpha occ. eigenvalues -- -0.46220 -0.44202 -0.43486 -0.43279 -0.42058 Alpha occ. eigenvalues -- -0.41133 -0.40777 -0.40120 -0.37893 -0.36950 Alpha occ. eigenvalues -- -0.34413 -0.33740 -0.31949 -0.31717 -0.30130 Alpha occ. eigenvalues -- -0.27018 -0.26963 Alpha virt. eigenvalues -- -0.03037 -0.01571 -0.00648 0.05333 0.08364 Alpha virt. eigenvalues -- 0.09980 0.11196 0.11759 0.13307 0.14390 Alpha virt. eigenvalues -- 0.15016 0.16366 0.16847 0.17043 0.18182 Alpha virt. eigenvalues -- 0.19317 0.20408 0.20462 0.22503 0.25414 Alpha virt. eigenvalues -- 0.25754 0.27343 0.31904 0.32515 0.32692 Alpha virt. eigenvalues -- 0.37443 0.39818 0.41376 0.43898 0.46742 Alpha virt. eigenvalues -- 0.49082 0.51793 0.54169 0.54941 0.55463 Alpha virt. eigenvalues -- 0.57436 0.58436 0.59839 0.60733 0.61736 Alpha virt. eigenvalues -- 0.61956 0.64826 0.65183 0.65545 0.67410 Alpha virt. eigenvalues -- 0.68090 0.71199 0.72418 0.72752 0.76851 Alpha virt. eigenvalues -- 0.78626 0.79457 0.79688 0.81287 0.82058 Alpha virt. eigenvalues -- 0.82287 0.82621 0.83251 0.84319 0.85464 Alpha virt. eigenvalues -- 0.85881 0.86749 0.90007 0.91293 0.92061 Alpha virt. eigenvalues -- 0.92197 0.95644 0.96853 0.97429 0.98226 Alpha virt. eigenvalues -- 1.00194 1.04406 1.05243 1.08738 1.09303 Alpha virt. eigenvalues -- 1.15341 1.17674 1.19285 1.24015 1.24640 Alpha virt. eigenvalues -- 1.27409 1.31056 1.32815 1.39939 1.40313 Alpha virt. eigenvalues -- 1.41573 1.49744 1.53357 1.54407 1.59798 Alpha virt. eigenvalues -- 1.63456 1.64820 1.67463 1.69390 1.69496 Alpha virt. eigenvalues -- 1.71075 1.72618 1.73054 1.74479 1.74570 Alpha virt. eigenvalues -- 1.77395 1.79065 1.81844 1.82548 1.83366 Alpha virt. eigenvalues -- 1.83842 1.85081 1.88122 1.90603 1.91326 Alpha virt. eigenvalues -- 1.94518 1.94867 1.95765 1.97725 1.98504 Alpha virt. eigenvalues -- 2.00580 2.03790 2.04952 2.08847 2.10943 Alpha virt. eigenvalues -- 2.14280 2.15071 2.22877 2.24423 2.25259 Alpha virt. eigenvalues -- 2.27894 2.28767 2.34867 2.37713 2.39415 Alpha virt. eigenvalues -- 2.39528 2.42049 2.42077 2.44490 2.47377 Alpha virt. eigenvalues -- 2.51694 2.56369 2.59079 2.62149 2.63203 Alpha virt. eigenvalues -- 2.64714 2.69255 2.70016 2.71646 2.72891 Alpha virt. eigenvalues -- 2.76337 2.76787 2.81133 2.85624 2.86952 Alpha virt. eigenvalues -- 2.93986 2.98083 3.00951 3.12650 3.21015 Alpha virt. eigenvalues -- 4.00695 4.07410 4.13993 4.17982 4.24243 Alpha virt. eigenvalues -- 4.35685 4.42558 4.43404 4.54908 4.60910 Alpha virt. eigenvalues -- 4.61653 4.90712 4.97198 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961216 0.385929 -0.050363 0.659921 0.369762 -0.042209 2 C 0.385929 4.933235 0.001752 -0.050363 -0.043840 0.005094 3 C -0.050363 0.001752 4.933235 0.385929 0.005094 -0.043840 4 C 0.659921 -0.050363 0.385929 4.961216 -0.042209 0.369762 5 H 0.369762 -0.043840 0.005094 -0.042209 0.563407 -0.005538 6 H -0.042209 0.005094 -0.043840 0.369762 -0.005538 0.563407 7 C -0.040672 0.369576 -0.040130 -0.031249 0.003357 -0.000114 8 H 0.005344 -0.035719 0.001258 0.000937 -0.000175 0.000019 9 H -0.003951 -0.031556 0.001568 0.002016 0.000532 -0.000016 10 C -0.031249 -0.040130 0.369576 -0.040672 -0.000114 0.003357 11 H 0.000937 0.001258 -0.035719 0.005344 0.000019 -0.000175 12 H 0.002016 0.001568 -0.031556 -0.003951 -0.000016 0.000532 13 H 0.006113 -0.000178 0.372854 -0.034235 -0.000109 -0.005896 14 H -0.034235 0.372854 -0.000178 0.006113 -0.005896 -0.000109 15 C -0.031850 -0.038095 0.342221 -0.036819 -0.000141 0.003378 16 H 0.000917 0.001754 -0.025380 0.004833 0.000018 -0.000167 17 C -0.036819 0.342221 -0.038095 -0.031850 0.003378 -0.000141 18 H 0.004833 -0.025380 0.001754 0.000917 -0.000167 0.000018 19 C 0.001807 0.000634 -0.026433 -0.001556 -0.000018 0.000896 20 C -0.001556 -0.026433 0.000634 0.001807 0.000896 -0.000018 21 O -0.000043 -0.000015 0.001212 -0.000929 0.000000 -0.000086 22 O -0.000929 0.001212 -0.000015 -0.000043 -0.000086 0.000000 23 O -0.000202 0.000245 0.000245 -0.000202 -0.000019 -0.000019 7 8 9 10 11 12 1 C -0.040672 0.005344 -0.003951 -0.031249 0.000937 0.002016 2 C 0.369576 -0.035719 -0.031556 -0.040130 0.001258 0.001568 3 C -0.040130 0.001258 0.001568 0.369576 -0.035719 -0.031556 4 C -0.031249 0.000937 0.002016 -0.040672 0.005344 -0.003951 5 H 0.003357 -0.000175 0.000532 -0.000114 0.000019 -0.000016 6 H -0.000114 0.000019 -0.000016 0.003357 -0.000175 0.000532 7 C 5.091072 0.361313 0.370658 0.348409 -0.034724 -0.031915 8 H 0.361313 0.602808 -0.031484 -0.034724 -0.009399 0.004238 9 H 0.370658 -0.031484 0.576757 -0.031915 0.004238 -0.011198 10 C 0.348409 -0.034724 -0.031915 5.091072 0.361313 0.370658 11 H -0.034724 -0.009399 0.004238 0.361313 0.602808 -0.031484 12 H -0.031915 0.004238 -0.011198 0.370658 -0.031484 0.576757 13 H 0.005213 -0.000151 -0.000134 -0.034499 -0.002145 -0.002638 14 H -0.034499 -0.002145 -0.002638 0.005213 -0.000151 -0.000134 15 C -0.025610 0.001491 0.000308 -0.042805 -0.006074 0.005090 16 H 0.000316 -0.000522 0.000012 -0.005973 0.005468 0.000052 17 C -0.042805 -0.006074 0.005090 -0.025610 0.001491 0.000308 18 H -0.005973 0.005468 0.000052 0.000316 -0.000522 0.000012 19 C -0.000046 -0.000016 0.000010 0.004452 0.000113 -0.000113 20 C 0.004452 0.000113 -0.000113 -0.000046 -0.000016 0.000010 21 O -0.000003 0.000000 0.000000 0.000033 0.000000 0.000000 22 O 0.000033 0.000000 0.000000 -0.000003 0.000000 0.000000 23 O -0.000098 0.000001 0.000001 -0.000098 0.000001 0.000001 13 14 15 16 17 18 1 C 0.006113 -0.034235 -0.031850 0.000917 -0.036819 0.004833 2 C -0.000178 0.372854 -0.038095 0.001754 0.342221 -0.025380 3 C 0.372854 -0.000178 0.342221 -0.025380 -0.038095 0.001754 4 C -0.034235 0.006113 -0.036819 0.004833 -0.031850 0.000917 5 H -0.000109 -0.005896 -0.000141 0.000018 0.003378 -0.000167 6 H -0.005896 -0.000109 0.003378 -0.000167 -0.000141 0.000018 7 C 0.005213 -0.034499 -0.025610 0.000316 -0.042805 -0.005973 8 H -0.000151 -0.002145 0.001491 -0.000522 -0.006074 0.005468 9 H -0.000134 -0.002638 0.000308 0.000012 0.005090 0.000052 10 C -0.034499 0.005213 -0.042805 -0.005973 -0.025610 0.000316 11 H -0.002145 -0.000151 -0.006074 0.005468 0.001491 -0.000522 12 H -0.002638 -0.000134 0.005090 0.000052 0.000308 0.000012 13 H 0.580000 0.000003 -0.042354 -0.002435 0.005615 -0.000148 14 H 0.000003 0.580000 0.005615 -0.000148 -0.042354 -0.002435 15 C -0.042354 0.005615 5.438407 0.346926 0.248255 -0.028534 16 H -0.002435 -0.000148 0.346926 0.549135 -0.028534 -0.005728 17 C 0.005615 -0.042354 0.248255 -0.028534 5.438407 0.346926 18 H -0.000148 -0.002435 -0.028534 -0.005728 0.346926 0.549135 19 C -0.002406 -0.000061 0.270023 -0.026644 -0.038330 0.003244 20 C -0.000061 -0.002406 -0.038330 0.003244 0.270023 -0.026644 21 O 0.003316 0.000001 -0.066953 -0.000943 0.002601 -0.000033 22 O 0.000001 0.003316 0.002601 -0.000033 -0.066953 -0.000943 23 O 0.000106 0.000106 -0.086833 0.001452 -0.086833 0.001452 19 20 21 22 23 1 C 0.001807 -0.001556 -0.000043 -0.000929 -0.000202 2 C 0.000634 -0.026433 -0.000015 0.001212 0.000245 3 C -0.026433 0.000634 0.001212 -0.000015 0.000245 4 C -0.001556 0.001807 -0.000929 -0.000043 -0.000202 5 H -0.000018 0.000896 0.000000 -0.000086 -0.000019 6 H 0.000896 -0.000018 -0.000086 0.000000 -0.000019 7 C -0.000046 0.004452 -0.000003 0.000033 -0.000098 8 H -0.000016 0.000113 0.000000 0.000000 0.000001 9 H 0.000010 -0.000113 0.000000 0.000000 0.000001 10 C 0.004452 -0.000046 0.000033 -0.000003 -0.000098 11 H 0.000113 -0.000016 0.000000 0.000000 0.000001 12 H -0.000113 0.000010 0.000000 0.000000 0.000001 13 H -0.002406 -0.000061 0.003316 0.000001 0.000106 14 H -0.000061 -0.002406 0.000001 0.003316 0.000106 15 C 0.270023 -0.038330 -0.066953 0.002601 -0.086833 16 H -0.026644 0.003244 -0.000943 -0.000033 0.001452 17 C -0.038330 0.270023 0.002601 -0.066953 -0.086833 18 H 0.003244 -0.026644 -0.000033 -0.000943 0.001452 19 C 4.393216 -0.018684 0.600163 0.000394 0.220403 20 C -0.018684 4.393216 0.000394 0.600163 0.220403 21 O 0.600163 0.000394 7.989101 -0.000044 -0.080051 22 O 0.000394 0.600163 -0.000044 7.989101 -0.080051 23 O 0.220403 0.220403 -0.080051 -0.080051 8.314004 Mulliken charges: 1 1 C -0.124719 2 C -0.125623 3 C -0.125623 4 C -0.124719 5 H 0.151864 6 H 0.151864 7 C -0.266560 8 H 0.137419 9 H 0.151761 10 C -0.266560 11 H 0.137419 12 H 0.151761 13 H 0.154167 14 H 0.154167 15 C -0.219919 16 H 0.182381 17 C -0.219919 18 H 0.182381 19 C 0.618951 20 C 0.618951 21 O -0.447718 22 O -0.447718 23 O -0.424012 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027145 2 C 0.028544 3 C 0.028544 4 C 0.027145 7 C 0.022621 10 C 0.022621 15 C -0.037538 17 C -0.037538 19 C 0.618951 20 C 0.618951 21 O -0.447718 22 O -0.447718 23 O -0.424012 Electronic spatial extent (au): = 1866.5935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4970 Y= 5.4604 Z= 0.0000 Tot= 5.6619 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.8027 YY= -84.5845 ZZ= -82.8692 XY= 2.3315 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.9494 YY= -5.8324 ZZ= -4.1170 XY= 2.3315 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0175 YYY= 9.3802 ZZZ= 0.0000 XYY= -4.6610 XXY= -7.6794 XXZ= 0.0000 XZZ= 1.1810 YZZ= 24.9862 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -328.3534 YYYY= -1300.7384 ZZZZ= -831.6977 XXXY= 1.1355 XXXZ= 0.0000 YYYX= 9.7950 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -265.8413 XXZZ= -172.6318 YYZZ= -389.7409 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.6925 N-N= 8.301940417666D+02 E-N=-3.087445639561D+03 KE= 6.070105926095D+02 Symmetry A' KE= 3.419416550836D+02 Symmetry A" KE= 2.650689375260D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.010242905 -0.001968984 -0.002093358 2 6 0.003755991 0.002226623 0.021895703 3 6 0.003755991 0.002226623 -0.021895703 4 6 0.010242905 -0.001968984 0.002093358 5 1 -0.001925672 0.000136077 -0.006124818 6 1 -0.001925672 0.000136077 0.006124818 7 6 -0.009159626 0.019500223 0.020338988 8 1 0.013015935 0.000926229 -0.002669430 9 1 -0.009331489 -0.011742179 -0.003086775 10 6 -0.009159626 0.019500223 -0.020338988 11 1 0.013015935 0.000926229 0.002669430 12 1 -0.009331489 -0.011742179 0.003086775 13 1 -0.001014980 -0.000685348 0.015100213 14 1 -0.001014980 -0.000685348 -0.015100213 15 6 -0.018590561 -0.004326519 -0.002285278 16 1 0.014321917 -0.002589821 0.003565419 17 6 -0.018590561 -0.004326519 0.002285278 18 1 0.014321917 -0.002589821 -0.003565419 19 6 0.014514659 -0.046895510 -0.026291313 20 6 0.014514659 -0.046895510 0.026291313 21 8 -0.010796785 0.030844076 0.018565712 22 8 -0.010796785 0.030844076 -0.018565712 23 8 -0.010064590 0.029150270 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.046895510 RMS 0.014993185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032066553 RMS 0.006689408 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00416 0.00619 0.00775 0.00822 0.01221 Eigenvalues --- 0.01303 0.01718 0.01961 0.02004 0.02805 Eigenvalues --- 0.03098 0.03742 0.04237 0.04522 0.04589 Eigenvalues --- 0.04828 0.05030 0.05038 0.05098 0.05538 Eigenvalues --- 0.05668 0.06378 0.07512 0.07871 0.07872 Eigenvalues --- 0.08128 0.08141 0.08778 0.09407 0.10549 Eigenvalues --- 0.12279 0.15999 0.16000 0.16366 0.18661 Eigenvalues --- 0.21383 0.24659 0.24770 0.24993 0.24994 Eigenvalues --- 0.26644 0.26951 0.28607 0.28952 0.29029 Eigenvalues --- 0.29846 0.31043 0.31353 0.31435 0.31435 Eigenvalues --- 0.31636 0.31636 0.31639 0.31639 0.31746 Eigenvalues --- 0.31746 0.34394 0.34394 0.42333 0.44616 Eigenvalues --- 0.50382 0.95480 0.95480 RFO step: Lambda=-2.00880431D-02 EMin= 4.15902719D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02669169 RMS(Int)= 0.00097001 Iteration 2 RMS(Cart)= 0.00094831 RMS(Int)= 0.00034344 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00034344 ClnCor: largest displacement from symmetrization is 1.17D-08 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83957 0.00910 0.00000 0.02486 0.02488 2.86445 R2 2.53969 -0.00474 0.00000 -0.01070 -0.01066 2.52903 R3 2.06671 -0.00516 0.00000 -0.01418 -0.01418 2.05253 R4 2.90412 0.00951 0.00000 0.03290 0.03296 2.93708 R5 2.11312 -0.01512 0.00000 -0.04479 -0.04479 2.06833 R6 2.90223 0.01071 0.00000 0.03429 0.03423 2.93645 R7 2.83957 0.00910 0.00000 0.02486 0.02488 2.86445 R8 2.90412 0.00951 0.00000 0.03290 0.03296 2.93708 R9 2.11312 -0.01512 0.00000 -0.04479 -0.04479 2.06833 R10 2.90223 0.01071 0.00000 0.03429 0.03423 2.93645 R11 2.06671 -0.00516 0.00000 -0.01418 -0.01418 2.05253 R12 2.11508 -0.01306 0.00000 -0.03882 -0.03882 2.07627 R13 2.11514 -0.01505 0.00000 -0.04474 -0.04474 2.07041 R14 2.88434 0.01429 0.00000 0.05076 0.05092 2.93526 R15 2.11508 -0.01306 0.00000 -0.03882 -0.03882 2.07627 R16 2.11514 -0.01505 0.00000 -0.04474 -0.04474 2.07041 R17 2.11891 -0.01478 0.00000 -0.04418 -0.04418 2.07473 R18 2.92650 0.00222 0.00000 0.00271 0.00239 2.92889 R19 2.85562 0.00079 0.00000 0.00158 0.00155 2.85717 R20 2.11891 -0.01478 0.00000 -0.04418 -0.04418 2.07473 R21 2.85562 0.00079 0.00000 0.00158 0.00155 2.85717 R22 2.30505 -0.03207 0.00000 -0.03289 -0.03289 2.27216 R23 2.64207 -0.00247 0.00000 -0.00333 -0.00323 2.63884 R24 2.30505 -0.03207 0.00000 -0.03289 -0.03289 2.27216 R25 2.64207 -0.00247 0.00000 -0.00333 -0.00323 2.63884 A1 1.99444 0.00107 0.00000 0.00138 0.00134 1.99578 A2 2.08901 0.00341 0.00000 0.02122 0.02124 2.11025 A3 2.19972 -0.00448 0.00000 -0.02259 -0.02257 2.17715 A4 1.87438 0.00144 0.00000 0.01141 0.01140 1.88578 A5 1.95936 0.00078 0.00000 -0.00003 -0.00006 1.95930 A6 1.89637 -0.00183 0.00000 -0.00403 -0.00410 1.89227 A7 1.94363 -0.00162 0.00000 -0.00206 -0.00203 1.94161 A8 1.86005 0.00195 0.00000 0.00366 0.00358 1.86363 A9 1.92631 -0.00063 0.00000 -0.00835 -0.00830 1.91801 A10 1.87438 0.00144 0.00000 0.01141 0.01140 1.88578 A11 1.95936 0.00078 0.00000 -0.00003 -0.00006 1.95930 A12 1.89637 -0.00183 0.00000 -0.00403 -0.00410 1.89227 A13 1.94363 -0.00162 0.00000 -0.00206 -0.00203 1.94161 A14 1.86005 0.00195 0.00000 0.00366 0.00358 1.86363 A15 1.92631 -0.00063 0.00000 -0.00835 -0.00830 1.91801 A16 1.99444 0.00107 0.00000 0.00138 0.00134 1.99578 A17 2.19972 -0.00448 0.00000 -0.02259 -0.02257 2.17715 A18 2.08901 0.00341 0.00000 0.02122 0.02124 2.11025 A19 1.91099 0.00053 0.00000 0.00181 0.00182 1.91281 A20 1.90110 0.00033 0.00000 0.00002 0.00004 1.90114 A21 1.92049 -0.00230 0.00000 -0.01035 -0.01025 1.91024 A22 1.87865 -0.00177 0.00000 -0.01784 -0.01789 1.86076 A23 1.92719 0.00175 0.00000 0.01256 0.01249 1.93968 A24 1.92476 0.00147 0.00000 0.01355 0.01357 1.93833 A25 1.92049 -0.00230 0.00000 -0.01035 -0.01025 1.91024 A26 1.91099 0.00053 0.00000 0.00181 0.00182 1.91281 A27 1.90110 0.00033 0.00000 0.00002 0.00004 1.90114 A28 1.92719 0.00175 0.00000 0.01256 0.01249 1.93968 A29 1.92476 0.00147 0.00000 0.01355 0.01357 1.93833 A30 1.87865 -0.00177 0.00000 -0.01784 -0.01789 1.86076 A31 1.91249 0.00051 0.00000 -0.00008 -0.00008 1.91241 A32 1.91301 -0.00021 0.00000 -0.00162 -0.00155 1.91146 A33 1.97890 -0.00155 0.00000 -0.00424 -0.00412 1.97478 A34 1.94296 0.00086 0.00000 0.01248 0.01230 1.95526 A35 1.89832 -0.00145 0.00000 -0.01589 -0.01603 1.88229 A36 1.81701 0.00191 0.00000 0.01014 0.01011 1.82711 A37 1.91301 -0.00021 0.00000 -0.00162 -0.00155 1.91146 A38 1.91249 0.00051 0.00000 -0.00008 -0.00008 1.91241 A39 1.97890 -0.00155 0.00000 -0.00424 -0.00412 1.97478 A40 1.94296 0.00086 0.00000 0.01248 0.01230 1.95526 A41 1.81701 0.00191 0.00000 0.01014 0.01011 1.82711 A42 1.89832 -0.00145 0.00000 -0.01589 -0.01603 1.88229 A43 2.32324 -0.01871 0.00000 -0.06731 -0.06753 2.25571 A44 1.93849 -0.00756 0.00000 -0.03120 -0.03138 1.90712 A45 2.02118 0.02629 0.00000 0.09934 0.09906 2.12025 A46 2.32324 -0.01871 0.00000 -0.06731 -0.06753 2.25571 A47 1.93849 -0.00756 0.00000 -0.03120 -0.03138 1.90712 A48 2.02118 0.02629 0.00000 0.09934 0.09906 2.12025 A49 1.91327 0.01131 0.00000 0.04275 0.04298 1.95625 D1 -1.00615 -0.00119 0.00000 -0.00397 -0.00387 -1.01003 D2 3.13496 -0.00064 0.00000 -0.00922 -0.00919 3.12577 D3 0.99946 0.00092 0.00000 0.00419 0.00416 1.00361 D4 2.12994 -0.00099 0.00000 -0.00273 -0.00264 2.12730 D5 -0.01213 -0.00045 0.00000 -0.00797 -0.00796 -0.02009 D6 -2.14763 0.00111 0.00000 0.00543 0.00539 -2.14224 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.13569 0.00024 0.00000 0.00150 0.00145 3.13714 D9 -3.13569 -0.00024 0.00000 -0.00150 -0.00145 -3.13714 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.08210 0.00024 0.00000 0.00746 0.00746 3.08956 D12 -1.15098 -0.00141 0.00000 -0.01299 -0.01299 -1.16397 D13 0.96090 -0.00081 0.00000 -0.00269 -0.00263 0.95827 D14 -1.04932 0.00115 0.00000 0.01381 0.01382 -1.03550 D15 1.00078 -0.00049 0.00000 -0.00664 -0.00663 0.99415 D16 3.11267 0.00011 0.00000 0.00366 0.00373 3.11639 D17 1.05242 0.00069 0.00000 0.00475 0.00480 1.05722 D18 3.10253 -0.00096 0.00000 -0.01570 -0.01566 3.08687 D19 -1.06877 -0.00036 0.00000 -0.00540 -0.00530 -1.07407 D20 -0.95103 -0.00005 0.00000 -0.00209 -0.00212 -0.95315 D21 -3.08798 -0.00131 0.00000 -0.01651 -0.01638 -3.10436 D22 1.07081 0.00126 0.00000 0.00692 0.00697 1.07778 D23 1.06389 0.00173 0.00000 0.01109 0.01098 1.07487 D24 -1.07306 0.00047 0.00000 -0.00332 -0.00328 -1.07634 D25 3.08573 0.00303 0.00000 0.02010 0.02007 3.10580 D26 -3.10645 0.00061 0.00000 0.00607 0.00599 -3.10046 D27 1.03979 -0.00065 0.00000 -0.00835 -0.00827 1.03151 D28 -1.08461 0.00191 0.00000 0.01507 0.01508 -1.06953 D29 1.00615 0.00119 0.00000 0.00397 0.00387 1.01003 D30 -2.12994 0.00099 0.00000 0.00273 0.00264 -2.12730 D31 -3.13496 0.00064 0.00000 0.00922 0.00919 -3.12577 D32 0.01213 0.00045 0.00000 0.00797 0.00796 0.02009 D33 -0.99946 -0.00092 0.00000 -0.00419 -0.00416 -1.00361 D34 2.14763 -0.00111 0.00000 -0.00543 -0.00539 2.14224 D35 -0.96090 0.00081 0.00000 0.00269 0.00263 -0.95827 D36 -3.08210 -0.00024 0.00000 -0.00746 -0.00746 -3.08956 D37 1.15098 0.00141 0.00000 0.01299 0.01299 1.16397 D38 -3.11267 -0.00011 0.00000 -0.00366 -0.00373 -3.11639 D39 1.04932 -0.00115 0.00000 -0.01381 -0.01382 1.03550 D40 -1.00078 0.00049 0.00000 0.00664 0.00663 -0.99415 D41 1.06877 0.00036 0.00000 0.00540 0.00530 1.07407 D42 -1.05242 -0.00069 0.00000 -0.00475 -0.00480 -1.05722 D43 -3.10253 0.00096 0.00000 0.01570 0.01566 -3.08687 D44 3.08798 0.00131 0.00000 0.01651 0.01638 3.10436 D45 0.95103 0.00005 0.00000 0.00209 0.00212 0.95315 D46 -1.07081 -0.00126 0.00000 -0.00692 -0.00697 -1.07778 D47 1.07306 -0.00047 0.00000 0.00332 0.00328 1.07634 D48 -1.06389 -0.00173 0.00000 -0.01109 -0.01098 -1.07487 D49 -3.08573 -0.00303 0.00000 -0.02010 -0.02007 -3.10580 D50 -1.03979 0.00065 0.00000 0.00835 0.00827 -1.03151 D51 3.10645 -0.00061 0.00000 -0.00607 -0.00599 3.10046 D52 1.08461 -0.00191 0.00000 -0.01507 -0.01508 1.06953 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.11151 0.00029 0.00000 0.00365 0.00360 2.11511 D55 -2.09764 0.00012 0.00000 -0.00204 -0.00205 -2.09968 D56 -2.11151 -0.00029 0.00000 -0.00365 -0.00360 -2.11511 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.07404 -0.00017 0.00000 -0.00569 -0.00565 2.06839 D59 2.09764 -0.00012 0.00000 0.00204 0.00205 2.09968 D60 -2.07404 0.00017 0.00000 0.00569 0.00565 -2.06839 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.11871 0.00106 0.00000 0.00699 0.00698 2.12569 D64 -2.12224 0.00085 0.00000 0.00003 -0.00014 -2.12238 D65 -2.11871 -0.00106 0.00000 -0.00699 -0.00698 -2.12569 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.04224 -0.00022 0.00000 -0.00695 -0.00712 2.03512 D68 2.12224 -0.00085 0.00000 -0.00003 0.00014 2.12238 D69 -2.04224 0.00022 0.00000 0.00695 0.00712 -2.03512 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.07226 0.00134 0.00000 0.03426 0.03346 -1.03879 D72 2.09589 -0.00009 0.00000 -0.00921 -0.00936 2.08653 D73 1.06004 -0.00011 0.00000 0.01979 0.01928 1.07932 D74 -2.05499 -0.00154 0.00000 -0.02368 -0.02355 -2.07854 D75 3.13306 0.00120 0.00000 0.03204 0.03111 -3.11901 D76 0.01803 -0.00023 0.00000 -0.01144 -0.01171 0.00631 D77 1.07226 -0.00134 0.00000 -0.03426 -0.03346 1.03879 D78 -2.09589 0.00009 0.00000 0.00921 0.00936 -2.08653 D79 -3.13306 -0.00120 0.00000 -0.03204 -0.03111 3.11901 D80 -0.01803 0.00023 0.00000 0.01144 0.01171 -0.00631 D81 -1.06004 0.00011 0.00000 -0.01979 -0.01928 -1.07932 D82 2.05499 0.00154 0.00000 0.02368 0.02355 2.07854 D83 -0.03034 0.00016 0.00000 0.01841 0.01941 -0.01093 D84 3.13279 -0.00035 0.00000 -0.01445 -0.01690 3.11589 D85 0.03034 -0.00016 0.00000 -0.01841 -0.01941 0.01093 D86 -3.13279 0.00035 0.00000 0.01445 0.01690 -3.11589 Item Value Threshold Converged? Maximum Force 0.032067 0.000450 NO RMS Force 0.006689 0.000300 NO Maximum Displacement 0.151590 0.001800 NO RMS Displacement 0.026413 0.001200 NO Predicted change in Energy=-1.080163D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471096 0.983025 0.669152 2 6 0 0.092897 1.070377 1.294130 3 6 0 0.092897 1.070377 -1.294130 4 6 0 1.471096 0.983025 -0.669152 5 1 0 2.362076 0.930536 1.288120 6 1 0 2.362076 0.930536 -1.288120 7 6 0 -0.589129 2.367559 0.776636 8 1 0 -1.612074 2.429278 1.172799 9 1 0 -0.047882 3.234993 1.170305 10 6 0 -0.589129 2.367559 -0.776636 11 1 0 -1.612074 2.429278 -1.172799 12 1 0 -0.047882 3.234993 -1.170305 13 1 0 0.131674 1.051855 -2.387797 14 1 0 0.131674 1.051855 2.387797 15 6 0 -0.758097 -0.121630 -0.774951 16 1 0 -1.773693 -0.055405 -1.186729 17 6 0 -0.758097 -0.121630 0.774951 18 1 0 -1.773693 -0.055405 1.186729 19 6 0 -0.189623 -1.469184 -1.158260 20 6 0 -0.189623 -1.469184 1.158260 21 8 0 0.023996 -1.921474 -2.251652 22 8 0 0.023996 -1.921474 2.251652 23 8 0 0.105869 -2.191054 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515803 0.000000 3 C 2.400321 2.588260 0.000000 4 C 1.338304 2.400321 1.515803 0.000000 5 H 1.086150 2.273492 3.440457 2.151166 0.000000 6 H 2.151166 3.440457 2.273492 1.086150 2.576239 7 C 2.484555 1.554233 2.536910 2.872588 3.322088 8 H 3.442564 2.183634 3.292306 3.871740 4.248929 9 H 2.762211 2.172721 3.283112 3.280588 3.336511 10 C 2.872588 2.536910 1.554233 2.484555 3.877869 11 H 3.871740 3.292306 2.183634 3.442564 4.908790 12 H 3.280588 3.283112 2.172721 2.762211 4.142738 13 H 3.338222 3.682178 1.094510 2.180029 4.301369 14 H 2.180029 1.094510 3.682178 3.338222 2.489720 15 C 2.876630 2.534989 1.553905 2.490132 3.885717 16 H 3.879599 3.302454 2.182448 3.445994 4.919506 17 C 2.490132 1.553905 2.534989 2.876630 3.332548 18 H 3.445994 2.182448 3.302454 3.879599 4.252875 19 C 3.480051 3.541667 2.558837 3.001757 4.272540 20 C 3.001757 2.558837 3.541667 3.480051 3.505238 21 O 4.365926 4.639880 3.142096 3.610335 5.111806 22 O 3.610335 3.142096 4.639880 4.365926 3.811689 23 O 3.519429 3.508827 3.508827 3.519429 4.061286 6 7 8 9 10 6 H 0.000000 7 C 3.877869 0.000000 8 H 4.908790 1.098713 0.000000 9 H 4.142738 1.095612 1.759512 0.000000 10 C 3.322088 1.553271 2.202390 2.199084 0.000000 11 H 4.248929 2.202390 2.345598 2.930189 1.098713 12 H 3.336511 2.199084 2.930189 2.340610 1.095612 13 H 2.489720 3.502037 4.197117 4.178327 2.201471 14 H 4.301369 2.201471 2.532621 2.506116 3.502037 15 C 3.332548 2.938032 3.321165 3.944027 2.494918 16 H 4.252875 3.335977 3.430326 4.400085 2.728025 17 C 3.885717 2.494918 2.719318 3.453640 2.938032 18 H 4.919506 2.728025 2.489972 3.715563 3.335977 19 C 3.505238 4.315556 4.759748 5.250865 3.876318 20 C 4.272540 3.876318 4.149889 4.706327 4.315556 21 O 3.811689 5.286043 5.773441 6.189031 4.576833 22 O 5.111806 4.576833 4.771759 5.269121 5.286043 23 O 4.061286 4.676231 5.066976 5.552948 4.676231 11 12 13 14 15 11 H 0.000000 12 H 1.759512 0.000000 13 H 2.532621 2.506116 0.000000 14 H 4.197117 4.178327 4.775593 0.000000 15 C 2.719318 3.453640 2.184041 3.488801 0.000000 16 H 2.489972 3.715563 2.509783 4.199248 1.097899 17 C 3.321165 3.944027 3.488801 2.184041 1.549901 18 H 3.430326 4.400085 4.199248 2.509783 2.209979 19 C 4.149889 4.706327 2.823231 4.362727 1.511949 20 C 4.759748 5.250865 4.362727 2.823231 2.424121 21 O 4.771759 5.269121 2.978392 5.511512 2.455963 22 O 5.773441 6.189031 5.511512 2.978392 3.607136 23 O 5.066976 5.552948 4.027244 4.027244 2.372657 16 17 18 19 20 16 H 0.000000 17 C 2.209979 0.000000 18 H 2.373458 1.097899 0.000000 19 C 2.123407 2.424121 3.163387 0.000000 20 C 3.163387 1.511949 2.123407 2.316519 0.000000 21 O 2.801421 3.607136 4.305387 1.202375 3.446403 22 O 4.305387 2.455963 2.801421 3.446403 1.202375 23 O 3.082544 2.372657 3.082544 1.396416 1.396416 21 22 23 21 O 0.000000 22 O 4.503304 0.000000 23 O 2.269210 2.269210 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472529 0.976775 0.669152 2 6 0 0.094154 1.061293 1.294130 3 6 0 0.094154 1.061293 -1.294130 4 6 0 1.472529 0.976775 -0.669152 5 1 0 2.363616 0.926117 1.288120 6 1 0 2.363616 0.926117 -1.288120 7 6 0 -0.590537 2.357071 0.776636 8 1 0 -1.613607 2.416686 1.172799 9 1 0 -0.051074 3.225616 1.170305 10 6 0 -0.590537 2.357071 -0.776636 11 1 0 -1.613607 2.416686 -1.172799 12 1 0 -0.051074 3.225616 -1.170305 13 1 0 0.132969 1.042851 -2.387797 14 1 0 0.132969 1.042851 2.387797 15 6 0 -0.754388 -0.132461 -0.774951 16 1 0 -1.770118 -0.068323 -1.186729 17 6 0 -0.754388 -0.132461 0.774951 18 1 0 -1.770118 -0.068323 1.186729 19 6 0 -0.183146 -1.478843 -1.158260 20 6 0 -0.183146 -1.478843 1.158260 21 8 0 0.031403 -1.930693 -2.251652 22 8 0 0.031403 -1.930693 2.251652 23 8 0 0.113830 -2.200104 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2776196 0.8922064 0.6600054 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.3101553272 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.00D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\endo_product_6-31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000246 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.757812913 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001306189 -0.000144639 0.001220998 2 6 0.002466256 0.001082530 0.002951959 3 6 0.002466256 0.001082530 -0.002951959 4 6 -0.001306189 -0.000144639 -0.001220998 5 1 0.000529919 -0.000043857 -0.000761849 6 1 0.000529919 -0.000043857 0.000761849 7 6 -0.001142622 0.001205025 0.001986412 8 1 0.000927674 -0.000469216 -0.000655876 9 1 -0.000137783 -0.000693676 -0.000619872 10 6 -0.001142622 0.001205025 -0.001986412 11 1 0.000927674 -0.000469216 0.000655876 12 1 -0.000137783 -0.000693676 0.000619872 13 1 -0.000352494 -0.000327359 0.001021811 14 1 -0.000352494 -0.000327359 -0.001021811 15 6 -0.005036717 0.002450240 0.004418257 16 1 0.001224097 0.000426387 -0.000352484 17 6 -0.005036717 0.002450240 -0.004418257 18 1 0.001224097 0.000426387 0.000352484 19 6 0.005454143 -0.006449146 -0.001573454 20 6 0.005454143 -0.006449146 0.001573454 21 8 -0.002233511 0.003479987 0.008237830 22 8 -0.002233511 0.003479987 -0.008237830 23 8 -0.000785546 -0.001032553 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008237830 RMS 0.002652528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009198867 RMS 0.001420439 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.04D-02 DEPred=-1.08D-02 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 5.0454D-01 8.2708D-01 Trust test= 9.64D-01 RLast= 2.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00416 0.00623 0.00829 0.00862 0.01230 Eigenvalues --- 0.01280 0.01711 0.01929 0.02015 0.02808 Eigenvalues --- 0.03109 0.03730 0.04231 0.04504 0.04605 Eigenvalues --- 0.04844 0.05006 0.05014 0.05092 0.05491 Eigenvalues --- 0.05696 0.06395 0.07519 0.07822 0.07832 Eigenvalues --- 0.08149 0.08178 0.08846 0.09463 0.10489 Eigenvalues --- 0.12267 0.15885 0.15999 0.16353 0.18683 Eigenvalues --- 0.21675 0.23429 0.24768 0.24997 0.26620 Eigenvalues --- 0.26653 0.27659 0.28307 0.28955 0.29053 Eigenvalues --- 0.29884 0.30189 0.31298 0.31435 0.31509 Eigenvalues --- 0.31636 0.31636 0.31639 0.31712 0.31746 Eigenvalues --- 0.33350 0.34394 0.34491 0.42369 0.44713 Eigenvalues --- 0.50440 0.90597 0.95480 RFO step: Lambda=-9.98212084D-04 EMin= 4.15615899D-03 Quartic linear search produced a step of 0.03502. Iteration 1 RMS(Cart)= 0.00700024 RMS(Int)= 0.00017626 Iteration 2 RMS(Cart)= 0.00012521 RMS(Int)= 0.00012289 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012289 ClnCor: largest displacement from symmetrization is 5.04D-09 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86445 -0.00080 0.00087 -0.00163 -0.00078 2.86367 R2 2.52903 0.00021 -0.00037 0.00053 0.00011 2.52913 R3 2.05253 0.00000 -0.00050 -0.00034 -0.00084 2.05169 R4 2.93708 0.00040 0.00115 0.00220 0.00335 2.94043 R5 2.06833 -0.00103 -0.00157 -0.00446 -0.00603 2.06230 R6 2.93645 0.00153 0.00120 0.00608 0.00730 2.94375 R7 2.86445 -0.00080 0.00087 -0.00163 -0.00078 2.86367 R8 2.93708 0.00040 0.00115 0.00220 0.00335 2.94043 R9 2.06833 -0.00103 -0.00157 -0.00446 -0.00603 2.06230 R10 2.93645 0.00153 0.00120 0.00608 0.00730 2.94375 R11 2.05253 0.00000 -0.00050 -0.00034 -0.00084 2.05169 R12 2.07627 -0.00113 -0.00136 -0.00466 -0.00602 2.07024 R13 2.07041 -0.00083 -0.00157 -0.00384 -0.00540 2.06501 R14 2.93526 0.00135 0.00178 0.00583 0.00759 2.94285 R15 2.07627 -0.00113 -0.00136 -0.00466 -0.00602 2.07024 R16 2.07041 -0.00083 -0.00157 -0.00384 -0.00540 2.06501 R17 2.07473 -0.00097 -0.00155 -0.00429 -0.00583 2.06889 R18 2.92889 -0.00460 0.00008 -0.01448 -0.01432 2.91457 R19 2.85717 0.00363 0.00005 0.01279 0.01285 2.87002 R20 2.07473 -0.00097 -0.00155 -0.00429 -0.00583 2.06889 R21 2.85717 0.00363 0.00005 0.01279 0.01285 2.87002 R22 2.27216 -0.00920 -0.00115 -0.01084 -0.01199 2.26017 R23 2.63884 -0.00362 -0.00011 -0.00989 -0.01001 2.62883 R24 2.27216 -0.00920 -0.00115 -0.01084 -0.01199 2.26017 R25 2.63884 -0.00362 -0.00011 -0.00989 -0.01001 2.62883 A1 1.99578 0.00016 0.00005 0.00221 0.00227 1.99805 A2 2.11025 0.00087 0.00074 0.00553 0.00627 2.11651 A3 2.17715 -0.00103 -0.00079 -0.00773 -0.00853 2.16862 A4 1.88578 0.00036 0.00040 0.00060 0.00097 1.88675 A5 1.95930 0.00001 0.00000 0.00445 0.00442 1.96372 A6 1.89227 -0.00028 -0.00014 -0.00334 -0.00345 1.88882 A7 1.94161 0.00031 -0.00007 0.00368 0.00360 1.94521 A8 1.86363 -0.00081 0.00013 -0.00447 -0.00434 1.85930 A9 1.91801 0.00035 -0.00029 -0.00150 -0.00180 1.91620 A10 1.88578 0.00036 0.00040 0.00060 0.00097 1.88675 A11 1.95930 0.00001 0.00000 0.00445 0.00442 1.96372 A12 1.89227 -0.00028 -0.00014 -0.00334 -0.00345 1.88882 A13 1.94161 0.00031 -0.00007 0.00368 0.00360 1.94521 A14 1.86363 -0.00081 0.00013 -0.00447 -0.00434 1.85930 A15 1.91801 0.00035 -0.00029 -0.00150 -0.00180 1.91620 A16 1.99578 0.00016 0.00005 0.00221 0.00227 1.99805 A17 2.17715 -0.00103 -0.00079 -0.00773 -0.00853 2.16862 A18 2.11025 0.00087 0.00074 0.00553 0.00627 2.11651 A19 1.91281 -0.00001 0.00006 -0.00164 -0.00157 1.91124 A20 1.90114 0.00014 0.00000 0.00050 0.00051 1.90165 A21 1.91024 -0.00022 -0.00036 0.00062 0.00026 1.91050 A22 1.86076 0.00021 -0.00063 0.00406 0.00344 1.86419 A23 1.93968 -0.00004 0.00044 -0.00181 -0.00137 1.93831 A24 1.93833 -0.00006 0.00048 -0.00167 -0.00120 1.93713 A25 1.91024 -0.00022 -0.00036 0.00062 0.00026 1.91050 A26 1.91281 -0.00001 0.00006 -0.00164 -0.00157 1.91124 A27 1.90114 0.00014 0.00000 0.00050 0.00051 1.90165 A28 1.93968 -0.00004 0.00044 -0.00181 -0.00137 1.93831 A29 1.93833 -0.00006 0.00048 -0.00167 -0.00120 1.93713 A30 1.86076 0.00021 -0.00063 0.00406 0.00344 1.86419 A31 1.91241 -0.00065 0.00000 -0.00358 -0.00365 1.90876 A32 1.91146 0.00071 -0.00005 0.00382 0.00374 1.91520 A33 1.97478 0.00022 -0.00014 -0.00648 -0.00668 1.96810 A34 1.95526 0.00051 0.00043 0.00840 0.00890 1.96416 A35 1.88229 0.00066 -0.00056 0.00371 0.00317 1.88546 A36 1.82711 -0.00144 0.00035 -0.00572 -0.00536 1.82176 A37 1.91146 0.00071 -0.00005 0.00382 0.00374 1.91520 A38 1.91241 -0.00065 0.00000 -0.00358 -0.00365 1.90876 A39 1.97478 0.00022 -0.00014 -0.00648 -0.00668 1.96810 A40 1.95526 0.00051 0.00043 0.00840 0.00890 1.96416 A41 1.82711 -0.00144 0.00035 -0.00572 -0.00536 1.82176 A42 1.88229 0.00066 -0.00056 0.00371 0.00317 1.88546 A43 2.25571 -0.00183 -0.00236 -0.00957 -0.01244 2.24326 A44 1.90712 0.00305 -0.00110 0.01334 0.01174 1.91886 A45 2.12025 -0.00120 0.00347 -0.00292 0.00001 2.12026 A46 2.25571 -0.00183 -0.00236 -0.00957 -0.01244 2.24326 A47 1.90712 0.00305 -0.00110 0.01334 0.01174 1.91886 A48 2.12025 -0.00120 0.00347 -0.00292 0.00001 2.12026 A49 1.95625 -0.00321 0.00151 -0.01574 -0.01419 1.94206 D1 -1.01003 0.00009 -0.00014 0.00272 0.00258 -1.00745 D2 3.12577 -0.00057 -0.00032 -0.00527 -0.00559 3.12017 D3 1.00361 -0.00082 0.00015 -0.00395 -0.00379 0.99983 D4 2.12730 0.00041 -0.00009 0.00439 0.00430 2.13160 D5 -0.02009 -0.00024 -0.00028 -0.00359 -0.00387 -0.02397 D6 -2.14224 -0.00050 0.00019 -0.00228 -0.00207 -2.14431 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.13714 0.00035 0.00005 0.00179 0.00182 3.13896 D9 -3.13714 -0.00035 -0.00005 -0.00179 -0.00182 -3.13896 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.08956 -0.00049 0.00026 -0.00644 -0.00616 3.08340 D12 -1.16397 -0.00017 -0.00045 -0.00220 -0.00263 -1.16661 D13 0.95827 -0.00029 -0.00009 -0.00354 -0.00363 0.95464 D14 -1.03550 -0.00003 0.00048 0.00194 0.00243 -1.03307 D15 0.99415 0.00029 -0.00023 0.00619 0.00596 1.00011 D16 3.11639 0.00017 0.00013 0.00484 0.00496 3.12136 D17 1.05722 0.00007 0.00017 -0.00055 -0.00041 1.05681 D18 3.08687 0.00039 -0.00055 0.00370 0.00312 3.08999 D19 -1.07407 0.00027 -0.00019 0.00235 0.00212 -1.07195 D20 -0.95315 0.00048 -0.00007 0.00305 0.00297 -0.95017 D21 -3.10436 -0.00020 -0.00057 -0.00760 -0.00821 -3.11257 D22 1.07778 -0.00072 0.00024 -0.00552 -0.00531 1.07247 D23 1.07487 0.00034 0.00038 -0.00025 0.00016 1.07503 D24 -1.07634 -0.00033 -0.00011 -0.01090 -0.01103 -1.08737 D25 3.10580 -0.00086 0.00070 -0.00882 -0.00812 3.09768 D26 -3.10046 0.00043 0.00021 0.00065 0.00088 -3.09958 D27 1.03151 -0.00025 -0.00029 -0.00999 -0.01030 1.02121 D28 -1.06953 -0.00077 0.00053 -0.00791 -0.00740 -1.07693 D29 1.01003 -0.00009 0.00014 -0.00272 -0.00258 1.00745 D30 -2.12730 -0.00041 0.00009 -0.00439 -0.00430 -2.13160 D31 -3.12577 0.00057 0.00032 0.00527 0.00559 -3.12017 D32 0.02009 0.00024 0.00028 0.00359 0.00387 0.02397 D33 -1.00361 0.00082 -0.00015 0.00395 0.00379 -0.99983 D34 2.14224 0.00050 -0.00019 0.00228 0.00207 2.14431 D35 -0.95827 0.00029 0.00009 0.00354 0.00363 -0.95464 D36 -3.08956 0.00049 -0.00026 0.00644 0.00616 -3.08340 D37 1.16397 0.00017 0.00045 0.00220 0.00263 1.16661 D38 -3.11639 -0.00017 -0.00013 -0.00484 -0.00496 -3.12136 D39 1.03550 0.00003 -0.00048 -0.00194 -0.00243 1.03307 D40 -0.99415 -0.00029 0.00023 -0.00619 -0.00596 -1.00011 D41 1.07407 -0.00027 0.00019 -0.00235 -0.00212 1.07195 D42 -1.05722 -0.00007 -0.00017 0.00055 0.00041 -1.05681 D43 -3.08687 -0.00039 0.00055 -0.00370 -0.00312 -3.08999 D44 3.10436 0.00020 0.00057 0.00760 0.00821 3.11257 D45 0.95315 -0.00048 0.00007 -0.00305 -0.00297 0.95017 D46 -1.07778 0.00072 -0.00024 0.00552 0.00531 -1.07247 D47 1.07634 0.00033 0.00011 0.01090 0.01103 1.08737 D48 -1.07487 -0.00034 -0.00038 0.00025 -0.00016 -1.07503 D49 -3.10580 0.00086 -0.00070 0.00882 0.00812 -3.09768 D50 -1.03151 0.00025 0.00029 0.00999 0.01030 -1.02121 D51 3.10046 -0.00043 -0.00021 -0.00065 -0.00088 3.09958 D52 1.06953 0.00077 -0.00053 0.00791 0.00740 1.07693 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.11511 -0.00019 0.00013 -0.00281 -0.00268 2.11243 D55 -2.09968 0.00000 -0.00007 0.00002 -0.00004 -2.09973 D56 -2.11511 0.00019 -0.00013 0.00281 0.00268 -2.11243 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06839 0.00019 -0.00020 0.00283 0.00264 2.07103 D59 2.09968 0.00000 0.00007 -0.00002 0.00004 2.09973 D60 -2.06839 -0.00019 0.00020 -0.00283 -0.00264 -2.07103 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12569 0.00001 0.00024 0.00373 0.00399 2.12968 D64 -2.12238 0.00020 -0.00001 0.00896 0.00903 -2.11335 D65 -2.12569 -0.00001 -0.00024 -0.00373 -0.00399 -2.12968 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.03512 0.00019 -0.00025 0.00523 0.00504 2.04016 D68 2.12238 -0.00020 0.00001 -0.00896 -0.00903 2.11335 D69 -2.03512 -0.00019 0.00025 -0.00523 -0.00504 -2.04016 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.03879 -0.00022 0.00117 -0.03926 -0.03792 -1.07671 D72 2.08653 0.00034 -0.00033 0.02176 0.02161 2.10814 D73 1.07932 -0.00045 0.00068 -0.04532 -0.04456 1.03477 D74 -2.07854 0.00011 -0.00082 0.01570 0.01497 -2.06357 D75 -3.11901 -0.00029 0.00109 -0.03678 -0.03551 3.12866 D76 0.00631 0.00027 -0.00041 0.02424 0.02402 0.03033 D77 1.03879 0.00022 -0.00117 0.03926 0.03792 1.07671 D78 -2.08653 -0.00034 0.00033 -0.02176 -0.02161 -2.10814 D79 3.11901 0.00029 -0.00109 0.03678 0.03551 -3.12866 D80 -0.00631 -0.00027 0.00041 -0.02424 -0.02402 -0.03033 D81 -1.07932 0.00045 -0.00068 0.04532 0.04456 -1.03477 D82 2.07854 -0.00011 0.00082 -0.01570 -0.01497 2.06357 D83 -0.01093 -0.00045 0.00068 -0.04187 -0.04113 -0.05207 D84 3.11589 0.00005 -0.00059 0.01345 0.01332 3.12921 D85 0.01093 0.00045 -0.00068 0.04187 0.04113 0.05207 D86 -3.11589 -0.00005 0.00059 -0.01345 -0.01332 -3.12921 Item Value Threshold Converged? Maximum Force 0.009199 0.000450 NO RMS Force 0.001420 0.000300 NO Maximum Displacement 0.030815 0.001800 NO RMS Displacement 0.007003 0.001200 NO Predicted change in Energy=-5.206861D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471018 0.985472 0.669180 2 6 0 0.094683 1.073853 1.297114 3 6 0 0.094683 1.073853 -1.297114 4 6 0 1.471018 0.985472 -0.669180 5 1 0 2.366724 0.930322 1.280265 6 1 0 2.366724 0.930322 -1.280265 7 6 0 -0.590909 2.370891 0.778644 8 1 0 -1.611714 2.427488 1.172259 9 1 0 -0.052763 3.237669 1.170060 10 6 0 -0.590909 2.370891 -0.778644 11 1 0 -1.611714 2.427488 -1.172259 12 1 0 -0.052763 3.237669 -1.170060 13 1 0 0.130583 1.049910 -2.387582 14 1 0 0.130583 1.049910 2.387582 15 6 0 -0.758178 -0.118892 -0.771163 16 1 0 -1.767438 -0.056371 -1.190803 17 6 0 -0.758178 -0.118892 0.771163 18 1 0 -1.767438 -0.056371 1.190803 19 6 0 -0.175140 -1.469600 -1.148323 20 6 0 -0.175140 -1.469600 1.148323 21 8 0 0.007689 -1.923681 -2.239592 22 8 0 0.007689 -1.923681 2.239592 23 8 0 0.099242 -2.205317 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515391 0.000000 3 C 2.401754 2.594228 0.000000 4 C 1.338360 2.401754 1.515391 0.000000 5 H 1.085706 2.276633 3.438846 2.146082 0.000000 6 H 2.146082 3.438846 2.276633 1.085706 2.560531 7 C 2.486546 1.556006 2.541873 2.875261 3.327831 8 H 3.440310 2.181675 3.292707 3.869566 4.252192 9 H 2.764992 2.172552 3.284933 3.282850 3.345133 10 C 2.875261 2.541873 1.556006 2.486546 3.880972 11 H 3.869566 3.292707 2.181675 3.440310 4.907581 12 H 3.282850 3.284933 2.172552 2.764992 4.145101 13 H 3.338370 3.684949 1.091322 2.180326 4.297410 14 H 2.180326 1.091322 3.684949 3.338370 2.498155 15 C 2.874634 2.535307 1.557767 2.489846 3.882554 16 H 3.877186 3.306755 2.180871 3.441674 4.916405 17 C 2.489846 1.557767 2.535307 2.874634 3.335424 18 H 3.441674 2.180871 3.306755 3.877186 4.251219 19 C 3.469946 3.538660 2.562049 2.994460 4.256611 20 C 2.994460 2.562049 3.538660 3.469946 3.498301 21 O 4.366401 4.636924 3.143412 3.615341 5.108794 22 O 3.615341 3.143412 4.636924 4.366401 3.825008 23 O 3.537047 3.526397 3.526397 3.537047 4.075879 6 7 8 9 10 6 H 0.000000 7 C 3.880972 0.000000 8 H 4.907581 1.095526 0.000000 9 H 4.145101 1.092754 1.756908 0.000000 10 C 3.327831 1.557289 2.202559 2.199626 0.000000 11 H 4.252192 2.202559 2.344518 2.927999 1.095526 12 H 3.345133 2.199626 2.927999 2.340120 1.092754 13 H 2.498155 3.505786 4.195925 4.180517 2.203231 14 H 4.297410 2.203231 2.531863 2.510432 3.505786 15 C 3.335424 2.937500 3.315036 3.941124 2.495407 16 H 4.251219 3.339842 3.431890 4.400509 2.728680 17 C 3.882554 2.495407 2.715410 3.453003 2.937500 18 H 4.916405 2.728680 2.488804 3.713655 3.339842 19 C 3.498301 4.316878 4.757745 5.248643 3.880580 20 C 4.256611 3.880580 4.153506 4.708909 4.316878 21 O 3.825008 5.283126 5.761585 6.186187 4.575591 22 O 5.108794 4.575591 4.763857 5.271345 5.283126 23 O 4.075879 4.693003 5.075868 5.569402 4.693003 11 12 13 14 15 11 H 0.000000 12 H 1.756908 0.000000 13 H 2.531863 2.510432 0.000000 14 H 4.195925 4.180517 4.775165 0.000000 15 C 2.715410 3.453003 2.183760 3.483341 0.000000 16 H 2.488804 3.713655 2.501724 4.198950 1.094812 17 C 3.315036 3.941124 3.483341 2.183760 1.542326 18 H 3.431890 4.400509 4.198950 2.501724 2.207221 19 C 4.153506 4.708909 2.824386 4.352473 1.518747 20 C 4.757745 5.248643 4.352473 2.824386 2.418423 21 O 4.763857 5.271345 2.979806 5.501644 2.449510 22 O 5.761585 6.186187 5.501644 2.979806 3.592834 23 O 5.075868 5.569402 4.037082 4.037082 2.383910 16 17 18 19 20 16 H 0.000000 17 C 2.207221 0.000000 18 H 2.381606 1.094812 0.000000 19 C 2.129421 2.418423 3.162932 0.000000 20 C 3.162932 1.518747 2.129421 2.296645 0.000000 21 O 2.781705 3.592834 4.290167 1.196029 3.423095 22 O 4.290167 2.449510 2.781705 3.423095 1.196029 23 O 3.085527 2.383910 3.085527 1.391118 1.391118 21 22 23 21 O 0.000000 22 O 4.479184 0.000000 23 O 2.259087 2.259087 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472304 0.981695 0.669180 2 6 0 0.095658 1.065086 1.297114 3 6 0 0.095658 1.065086 -1.297114 4 6 0 1.472304 0.981695 -0.669180 5 1 0 2.368205 0.929793 1.280265 6 1 0 2.368205 0.929793 -1.280265 7 6 0 -0.594631 2.359631 0.778644 8 1 0 -1.615634 2.412527 1.172259 9 1 0 -0.059631 3.228354 1.170060 10 6 0 -0.594631 2.359631 -0.778644 11 1 0 -1.615634 2.412527 -1.172259 12 1 0 -0.059631 3.228354 -1.170060 13 1 0 0.131645 1.041273 -2.387582 14 1 0 0.131645 1.041273 2.387582 15 6 0 -0.752873 -0.130743 -0.771163 16 1 0 -1.762353 -0.071880 -1.190803 17 6 0 -0.752873 -0.130743 0.771163 18 1 0 -1.762353 -0.071880 1.190803 19 6 0 -0.164942 -1.479328 -1.148323 20 6 0 -0.164942 -1.479328 1.148323 21 8 0 0.019532 -1.932743 -2.239592 22 8 0 0.019532 -1.932743 2.239592 23 8 0 0.112105 -2.214045 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2851281 0.8892894 0.6601852 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.7560701082 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.97D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\endo_product_6-31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000280 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.758062851 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001355207 0.000030485 0.001140873 2 6 0.001141814 0.000453317 -0.001071184 3 6 0.001141814 0.000453317 0.001071184 4 6 -0.001355207 0.000030485 -0.001140873 5 1 0.000434636 0.000010968 0.000040591 6 1 0.000434636 0.000010968 -0.000040591 7 6 0.000366992 -0.000953930 -0.000544476 8 1 -0.000867805 -0.000171572 0.000071072 9 1 0.000623345 0.000808765 0.000032353 10 6 0.000366992 -0.000953930 0.000544476 11 1 -0.000867805 -0.000171572 -0.000071072 12 1 0.000623345 0.000808765 -0.000032353 13 1 -0.000106650 -0.000066190 -0.000941622 14 1 -0.000106650 -0.000066190 0.000941622 15 6 0.001415784 0.001699840 0.002579461 16 1 -0.000378258 -0.000409094 -0.000852478 17 6 0.001415784 0.001699840 -0.002579461 18 1 -0.000378258 -0.000409094 0.000852478 19 6 -0.004951135 -0.002254522 0.001550021 20 6 -0.004951135 -0.002254522 -0.001550021 21 8 0.002467455 -0.000334768 -0.002633705 22 8 0.002467455 -0.000334768 0.002633705 23 8 0.002418059 0.002373402 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004951135 RMS 0.001459819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002905937 RMS 0.000538978 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 Update second derivatives using D2CorX and points 1 2 3 DE= -2.50D-04 DEPred=-5.21D-04 R= 4.80D-01 Trust test= 4.80D-01 RLast= 1.43D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00416 0.00622 0.00870 0.01087 0.01272 Eigenvalues --- 0.01661 0.01711 0.01917 0.02019 0.02697 Eigenvalues --- 0.03115 0.03728 0.04202 0.04482 0.04612 Eigenvalues --- 0.04852 0.04925 0.05010 0.05060 0.05505 Eigenvalues --- 0.05713 0.06311 0.07510 0.07817 0.07826 Eigenvalues --- 0.08162 0.08205 0.08851 0.09368 0.10541 Eigenvalues --- 0.12172 0.15301 0.16000 0.16330 0.18691 Eigenvalues --- 0.21540 0.21909 0.24750 0.24979 0.26663 Eigenvalues --- 0.26758 0.27327 0.28243 0.28965 0.29057 Eigenvalues --- 0.29854 0.29881 0.31309 0.31435 0.31537 Eigenvalues --- 0.31636 0.31639 0.31639 0.31711 0.31746 Eigenvalues --- 0.33841 0.34394 0.34751 0.41607 0.44664 Eigenvalues --- 0.50537 0.92559 0.95480 RFO step: Lambda=-5.96524333D-04 EMin= 4.16352638D-03 Quartic linear search produced a step of -0.33803. Iteration 1 RMS(Cart)= 0.01403415 RMS(Int)= 0.00051922 Iteration 2 RMS(Cart)= 0.00040090 RMS(Int)= 0.00026396 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00026396 ClnCor: largest displacement from symmetrization is 9.01D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86367 -0.00105 0.00026 -0.00280 -0.00250 2.86117 R2 2.52913 0.00066 -0.00004 0.00099 0.00103 2.53016 R3 2.05169 0.00038 0.00028 -0.00005 0.00024 2.05192 R4 2.94043 -0.00033 -0.00113 0.00233 0.00119 2.94161 R5 2.06230 0.00094 0.00204 -0.00362 -0.00158 2.06072 R6 2.94375 0.00037 -0.00247 0.00757 0.00509 2.94884 R7 2.86367 -0.00105 0.00026 -0.00280 -0.00250 2.86117 R8 2.94043 -0.00033 -0.00113 0.00233 0.00119 2.94161 R9 2.06230 0.00094 0.00204 -0.00362 -0.00158 2.06072 R10 2.94375 0.00037 -0.00247 0.00757 0.00509 2.94884 R11 2.05169 0.00038 0.00028 -0.00005 0.00024 2.05192 R12 2.07024 0.00082 0.00204 -0.00386 -0.00182 2.06842 R13 2.06501 0.00096 0.00183 -0.00298 -0.00116 2.06385 R14 2.94285 -0.00047 -0.00257 0.00591 0.00332 2.94617 R15 2.07024 0.00082 0.00204 -0.00386 -0.00182 2.06842 R16 2.06501 0.00096 0.00183 -0.00298 -0.00116 2.06385 R17 2.06889 0.00065 0.00197 -0.00403 -0.00206 2.06684 R18 2.91457 -0.00041 0.00484 -0.01432 -0.00952 2.90505 R19 2.87002 0.00097 -0.00434 0.01389 0.00955 2.87956 R20 2.06889 0.00065 0.00197 -0.00403 -0.00206 2.06684 R21 2.87002 0.00097 -0.00434 0.01389 0.00955 2.87956 R22 2.26017 0.00291 0.00405 -0.00902 -0.00496 2.25520 R23 2.62883 -0.00023 0.00338 -0.00953 -0.00614 2.62269 R24 2.26017 0.00291 0.00405 -0.00902 -0.00496 2.25520 R25 2.62883 -0.00023 0.00338 -0.00953 -0.00614 2.62269 A1 1.99805 -0.00001 -0.00077 0.00218 0.00141 1.99945 A2 2.11651 0.00022 -0.00212 0.00666 0.00455 2.12106 A3 2.16862 -0.00021 0.00288 -0.00884 -0.00595 2.16267 A4 1.88675 0.00000 -0.00033 0.00109 0.00075 1.88750 A5 1.96372 0.00000 -0.00149 0.00483 0.00337 1.96708 A6 1.88882 0.00010 0.00117 -0.00314 -0.00202 1.88680 A7 1.94521 0.00008 -0.00122 0.00341 0.00216 1.94737 A8 1.85930 -0.00015 0.00147 -0.00465 -0.00315 1.85614 A9 1.91620 -0.00003 0.00061 -0.00218 -0.00156 1.91464 A10 1.88675 0.00000 -0.00033 0.00109 0.00075 1.88750 A11 1.96372 0.00000 -0.00149 0.00483 0.00337 1.96708 A12 1.88882 0.00010 0.00117 -0.00314 -0.00202 1.88680 A13 1.94521 0.00008 -0.00122 0.00341 0.00216 1.94737 A14 1.85930 -0.00015 0.00147 -0.00465 -0.00315 1.85614 A15 1.91620 -0.00003 0.00061 -0.00218 -0.00156 1.91464 A16 1.99805 -0.00001 -0.00077 0.00218 0.00141 1.99945 A17 2.16862 -0.00021 0.00288 -0.00884 -0.00595 2.16267 A18 2.11651 0.00022 -0.00212 0.00666 0.00455 2.12106 A19 1.91124 -0.00003 0.00053 -0.00164 -0.00112 1.91012 A20 1.90165 0.00010 -0.00017 0.00125 0.00108 1.90273 A21 1.91050 0.00008 -0.00009 0.00047 0.00039 1.91089 A22 1.86419 0.00017 -0.00116 0.00496 0.00380 1.86799 A23 1.93831 -0.00010 0.00046 -0.00238 -0.00193 1.93637 A24 1.93713 -0.00021 0.00041 -0.00254 -0.00212 1.93501 A25 1.91050 0.00008 -0.00009 0.00047 0.00039 1.91089 A26 1.91124 -0.00003 0.00053 -0.00164 -0.00112 1.91012 A27 1.90165 0.00010 -0.00017 0.00125 0.00108 1.90273 A28 1.93831 -0.00010 0.00046 -0.00238 -0.00193 1.93637 A29 1.93713 -0.00021 0.00041 -0.00254 -0.00212 1.93501 A30 1.86419 0.00017 -0.00116 0.00496 0.00380 1.86799 A31 1.90876 -0.00006 0.00123 -0.00393 -0.00266 1.90610 A32 1.91520 -0.00002 -0.00126 0.00347 0.00223 1.91742 A33 1.96810 -0.00010 0.00226 -0.00766 -0.00546 1.96264 A34 1.96416 0.00030 -0.00301 0.01321 0.01009 1.97425 A35 1.88546 -0.00026 -0.00107 -0.00068 -0.00182 1.88364 A36 1.82176 0.00015 0.00181 -0.00426 -0.00232 1.81944 A37 1.91520 -0.00002 -0.00126 0.00347 0.00223 1.91742 A38 1.90876 -0.00006 0.00123 -0.00393 -0.00266 1.90610 A39 1.96810 -0.00010 0.00226 -0.00766 -0.00546 1.96264 A40 1.96416 0.00030 -0.00301 0.01321 0.01009 1.97425 A41 1.82176 0.00015 0.00181 -0.00426 -0.00232 1.81944 A42 1.88546 -0.00026 -0.00107 -0.00068 -0.00182 1.88364 A43 2.24326 0.00042 0.00421 -0.00940 -0.00657 2.23669 A44 1.91886 -0.00055 -0.00397 0.01053 0.00562 1.92448 A45 2.12026 0.00020 0.00000 0.00183 0.00040 2.12066 A46 2.24326 0.00042 0.00421 -0.00940 -0.00657 2.23669 A47 1.91886 -0.00055 -0.00397 0.01053 0.00562 1.92448 A48 2.12026 0.00020 0.00000 0.00183 0.00040 2.12066 A49 1.94206 0.00087 0.00480 -0.01038 -0.00512 1.93694 D1 -1.00745 0.00009 -0.00087 0.00288 0.00202 -1.00543 D2 3.12017 -0.00002 0.00189 -0.00544 -0.00353 3.11665 D3 0.99983 -0.00004 0.00128 -0.00362 -0.00232 0.99751 D4 2.13160 0.00007 -0.00145 0.00381 0.00235 2.13395 D5 -0.02397 -0.00004 0.00131 -0.00451 -0.00319 -0.02716 D6 -2.14431 -0.00006 0.00070 -0.00270 -0.00199 -2.14630 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.13896 -0.00002 -0.00061 0.00099 0.00036 3.13932 D9 -3.13896 0.00002 0.00061 -0.00099 -0.00036 -3.13932 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.08340 -0.00013 0.00208 -0.00743 -0.00536 3.07804 D12 -1.16661 0.00012 0.00089 -0.00169 -0.00082 -1.16743 D13 0.95464 -0.00004 0.00123 -0.00374 -0.00251 0.95213 D14 -1.03307 -0.00007 -0.00082 0.00167 0.00086 -1.03221 D15 1.00011 0.00017 -0.00202 0.00741 0.00540 1.00551 D16 3.12136 0.00002 -0.00168 0.00536 0.00371 3.12507 D17 1.05681 -0.00016 0.00014 -0.00195 -0.00178 1.05503 D18 3.08999 0.00008 -0.00105 0.00379 0.00276 3.09275 D19 -1.07195 -0.00007 -0.00072 0.00174 0.00107 -1.07088 D20 -0.95017 0.00004 -0.00100 0.00290 0.00186 -0.94831 D21 -3.11257 -0.00028 0.00278 -0.01333 -0.01050 -3.12307 D22 1.07247 0.00015 0.00179 -0.00478 -0.00287 1.06960 D23 1.07503 0.00001 -0.00005 0.00024 0.00015 1.07518 D24 -1.08737 -0.00031 0.00373 -0.01599 -0.01222 -1.09958 D25 3.09768 0.00013 0.00275 -0.00744 -0.00459 3.09309 D26 -3.09958 0.00000 -0.00030 0.00034 -0.00001 -3.09959 D27 1.02121 -0.00032 0.00348 -0.01590 -0.01237 1.00884 D28 -1.07693 0.00011 0.00250 -0.00734 -0.00474 -1.08168 D29 1.00745 -0.00009 0.00087 -0.00288 -0.00202 1.00543 D30 -2.13160 -0.00007 0.00145 -0.00381 -0.00235 -2.13395 D31 -3.12017 0.00002 -0.00189 0.00544 0.00353 -3.11665 D32 0.02397 0.00004 -0.00131 0.00451 0.00319 0.02716 D33 -0.99983 0.00004 -0.00128 0.00362 0.00232 -0.99751 D34 2.14431 0.00006 -0.00070 0.00270 0.00199 2.14630 D35 -0.95464 0.00004 -0.00123 0.00374 0.00251 -0.95213 D36 -3.08340 0.00013 -0.00208 0.00743 0.00536 -3.07804 D37 1.16661 -0.00012 -0.00089 0.00169 0.00082 1.16743 D38 -3.12136 -0.00002 0.00168 -0.00536 -0.00371 -3.12507 D39 1.03307 0.00007 0.00082 -0.00167 -0.00086 1.03221 D40 -1.00011 -0.00017 0.00202 -0.00741 -0.00540 -1.00551 D41 1.07195 0.00007 0.00072 -0.00174 -0.00107 1.07088 D42 -1.05681 0.00016 -0.00014 0.00195 0.00178 -1.05503 D43 -3.08999 -0.00008 0.00105 -0.00379 -0.00276 -3.09275 D44 3.11257 0.00028 -0.00278 0.01333 0.01050 3.12307 D45 0.95017 -0.00004 0.00100 -0.00290 -0.00186 0.94831 D46 -1.07247 -0.00015 -0.00179 0.00478 0.00287 -1.06960 D47 1.08737 0.00031 -0.00373 0.01599 0.01222 1.09958 D48 -1.07503 -0.00001 0.00005 -0.00024 -0.00015 -1.07518 D49 -3.09768 -0.00013 -0.00275 0.00744 0.00459 -3.09309 D50 -1.02121 0.00032 -0.00348 0.01590 0.01237 -1.00884 D51 3.09958 0.00000 0.00030 -0.00034 0.00001 3.09959 D52 1.07693 -0.00011 -0.00250 0.00734 0.00474 1.08168 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.11243 -0.00005 0.00091 -0.00328 -0.00238 2.11005 D55 -2.09973 -0.00004 0.00001 -0.00025 -0.00025 -2.09998 D56 -2.11243 0.00005 -0.00091 0.00328 0.00238 -2.11005 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.07103 0.00001 -0.00089 0.00302 0.00213 2.07315 D59 2.09973 0.00004 -0.00001 0.00025 0.00025 2.09998 D60 -2.07103 -0.00001 0.00089 -0.00302 -0.00213 -2.07315 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12968 0.00012 -0.00135 0.00647 0.00516 2.13483 D64 -2.11335 0.00004 -0.00305 0.00970 0.00663 -2.10672 D65 -2.12968 -0.00012 0.00135 -0.00647 -0.00516 -2.13483 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.04016 -0.00008 -0.00170 0.00323 0.00147 2.04163 D68 2.11335 -0.00004 0.00305 -0.00970 -0.00663 2.10672 D69 -2.04016 0.00008 0.00170 -0.00323 -0.00147 -2.04163 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.07671 0.00120 0.01282 0.05484 0.06747 -1.00924 D72 2.10814 -0.00067 -0.00730 -0.02438 -0.03180 2.07634 D73 1.03477 0.00089 0.01506 0.04461 0.05950 1.09426 D74 -2.06357 -0.00098 -0.00506 -0.03462 -0.03977 -2.10334 D75 3.12866 0.00118 0.01200 0.05734 0.06908 -3.08545 D76 0.03033 -0.00069 -0.00812 -0.02189 -0.03020 0.00013 D77 1.07671 -0.00120 -0.01282 -0.05484 -0.06747 1.00924 D78 -2.10814 0.00067 0.00730 0.02438 0.03180 -2.07634 D79 -3.12866 -0.00118 -0.01200 -0.05734 -0.06908 3.08545 D80 -0.03033 0.00069 0.00812 0.02189 0.03020 -0.00013 D81 -1.03477 -0.00089 -0.01506 -0.04461 -0.05950 -1.09426 D82 2.06357 0.00098 0.00506 0.03462 0.03977 2.10334 D83 -0.05207 0.00115 0.01390 0.03793 0.05184 -0.00023 D84 3.12921 -0.00057 -0.00450 -0.03439 -0.03950 3.08971 D85 0.05207 -0.00115 -0.01390 -0.03793 -0.05184 0.00023 D86 -3.12921 0.00057 0.00450 0.03439 0.03950 -3.08971 Item Value Threshold Converged? Maximum Force 0.002906 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.081491 0.001800 NO RMS Displacement 0.014099 0.001200 NO Predicted change in Energy=-4.025268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463104 0.972743 0.669452 2 6 0 0.089553 1.071270 1.298774 3 6 0 0.089553 1.071270 -1.298774 4 6 0 1.463104 0.972743 -0.669452 5 1 0 2.362068 0.910313 1.275256 6 1 0 2.362068 0.910313 -1.275256 7 6 0 -0.589427 2.372221 0.779522 8 1 0 -1.609926 2.431718 1.170815 9 1 0 -0.046836 3.236524 1.168554 10 6 0 -0.589427 2.372221 -0.779522 11 1 0 -1.609926 2.431718 -1.170815 12 1 0 -0.046836 3.236524 -1.168554 13 1 0 0.122830 1.043724 -2.388403 14 1 0 0.122830 1.043724 2.388403 15 6 0 -0.773064 -0.116116 -0.768643 16 1 0 -1.776898 -0.051536 -1.198033 17 6 0 -0.773064 -0.116116 0.768643 18 1 0 -1.776898 -0.051536 1.198033 19 6 0 -0.188965 -1.472646 -1.143632 20 6 0 -0.188965 -1.472646 1.143632 21 8 0 0.050812 -1.896353 -2.233215 22 8 0 0.050812 -1.896353 2.233215 23 8 0 0.121847 -2.194919 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514067 0.000000 3 C 2.402138 2.597549 0.000000 4 C 1.338904 2.402138 1.514067 0.000000 5 H 1.085832 2.278329 3.437421 2.143343 0.000000 6 H 2.143343 3.437421 2.278329 1.085832 2.550511 7 C 2.486672 1.556634 2.544170 2.875926 3.330803 8 H 3.438530 2.180693 3.292099 3.867649 4.254682 9 H 2.766538 2.173450 3.285520 3.283732 3.350442 10 C 2.875926 2.544170 1.556634 2.486672 3.882088 11 H 3.867649 3.292099 2.180693 3.438530 4.906595 12 H 3.283732 3.285520 2.173450 2.766538 4.145634 13 H 3.339438 3.687430 1.090485 2.180863 4.295856 14 H 2.180863 1.090485 3.687430 3.339438 2.504212 15 C 2.873009 2.535391 1.560459 2.489156 3.880738 16 H 3.877404 3.313364 2.180477 3.438918 4.916640 17 C 2.489156 1.560459 2.535391 2.873009 3.337553 18 H 3.438918 2.180477 3.313364 3.877404 4.249959 19 C 3.463601 3.537574 2.563815 2.988997 4.247031 20 C 2.988997 2.563815 3.537574 3.463601 3.493363 21 O 4.318767 4.613375 3.111505 3.559723 5.052587 22 O 3.559723 3.111505 4.613375 4.318767 3.759915 23 O 3.504457 3.515089 3.515089 3.504457 4.035757 6 7 8 9 10 6 H 0.000000 7 C 3.882088 0.000000 8 H 4.906595 1.094563 0.000000 9 H 4.145634 1.092141 1.758115 0.000000 10 C 3.330803 1.559043 2.201992 2.199187 0.000000 11 H 4.254682 2.201992 2.341629 2.926365 1.094563 12 H 3.350442 2.199187 2.926365 2.337108 1.092141 13 H 2.504212 3.508270 4.194878 4.181997 2.204702 14 H 4.295856 2.204702 2.532093 2.514993 3.508270 15 C 3.337553 2.936385 3.309576 3.939586 2.495127 16 H 4.249959 3.345954 3.435967 4.405132 2.731270 17 C 3.880738 2.495127 2.711741 3.453626 2.936385 18 H 4.916640 2.731270 2.489010 3.715552 3.345954 19 C 3.493363 4.317626 4.756034 5.248113 3.882776 20 C 4.247031 3.882776 4.154989 4.711381 4.317626 21 O 3.759915 5.263763 5.751319 6.158571 4.554542 22 O 5.052587 4.554542 4.755938 5.243040 5.263763 23 O 4.035757 4.687466 5.076970 5.558287 4.687466 11 12 13 14 15 11 H 0.000000 12 H 1.758115 0.000000 13 H 2.532093 2.514993 0.000000 14 H 4.194878 4.181997 4.776806 0.000000 15 C 2.711741 3.453626 2.184371 3.480631 0.000000 16 H 2.489010 3.715552 2.495104 4.203699 1.093723 17 C 3.309576 3.939586 3.480631 2.184371 1.537286 18 H 3.435967 4.405132 4.203699 2.495104 2.208997 19 C 4.154989 4.711381 2.824675 4.347943 1.523799 20 C 4.756034 5.248113 4.347943 2.824675 2.416225 21 O 4.755938 5.243040 2.945051 5.478009 2.448058 22 O 5.751319 6.158571 5.478009 2.945051 3.585968 23 O 5.076970 5.558287 4.024088 4.024088 2.390210 16 17 18 19 20 16 H 0.000000 17 C 2.208997 0.000000 18 H 2.396066 1.093723 0.000000 19 C 2.131677 2.416225 3.166146 0.000000 20 C 3.166146 1.523799 2.131677 2.287264 0.000000 21 O 2.795617 3.585968 4.303177 1.193403 3.411761 22 O 4.303177 2.448058 2.795617 3.411761 1.193403 23 O 3.103966 2.390210 3.103966 1.387867 1.387867 21 22 23 21 O 0.000000 22 O 4.466429 0.000000 23 O 2.254204 2.254204 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470147 0.951040 0.669452 2 6 0 0.097244 1.058229 1.298774 3 6 0 0.097244 1.058229 -1.298774 4 6 0 1.470147 0.951040 -0.669452 5 1 0 2.368698 0.882940 1.275256 6 1 0 2.368698 0.882940 -1.275256 7 6 0 -0.573516 2.363437 0.779522 8 1 0 -1.593620 2.429371 1.170815 9 1 0 -0.025484 3.224301 1.168554 10 6 0 -0.573516 2.363437 -0.779522 11 1 0 -1.593620 2.429371 -1.170815 12 1 0 -0.025484 3.224301 -1.168554 13 1 0 0.130347 1.030474 -2.388403 14 1 0 0.130347 1.030474 2.388403 15 6 0 -0.772845 -0.123692 -0.768643 16 1 0 -1.776252 -0.052781 -1.198033 17 6 0 -0.772845 -0.123692 0.768643 18 1 0 -1.776252 -0.052781 1.198033 19 6 0 -0.197314 -1.483879 -1.143632 20 6 0 -0.197314 -1.483879 1.143632 21 8 0 0.039785 -1.909090 -2.233215 22 8 0 0.039785 -1.909090 2.233215 23 8 0 0.108935 -2.208099 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2879339 0.8959554 0.6650527 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.9966592745 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.04D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\endo_product_6-31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003067 Ang= 0.35 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.757900545 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000547132 0.000424719 0.000315702 2 6 0.000570350 -0.000575960 -0.002222518 3 6 0.000570350 -0.000575960 0.002222518 4 6 -0.000547132 0.000424719 -0.000315702 5 1 0.000055913 -0.000038125 0.000392847 6 1 0.000055913 -0.000038125 -0.000392847 7 6 0.000775937 -0.001837964 -0.001649281 8 1 -0.001313048 0.000163306 0.000434917 9 1 0.000680233 0.001029329 0.000419307 10 6 0.000775937 -0.001837964 0.001649281 11 1 -0.001313048 0.000163306 -0.000434917 12 1 0.000680233 0.001029329 -0.000419307 13 1 0.000058425 0.000017264 -0.001350377 14 1 0.000058425 0.000017264 0.001350377 15 6 -0.000346012 -0.001677045 0.000277474 16 1 -0.001423988 0.000256644 -0.000299787 17 6 -0.000346012 -0.001677045 -0.000277474 18 1 -0.001423988 0.000256644 0.000299787 19 6 0.003824026 0.006464560 0.002967034 20 6 0.003824026 0.006464560 -0.002967034 21 8 -0.000481476 -0.004220798 -0.007502502 22 8 -0.000481476 -0.004220798 0.007502502 23 8 -0.003706453 -0.000011859 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007502502 RMS 0.002220547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008249990 RMS 0.001155593 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 1.62D-04 DEPred=-4.03D-04 R=-4.03D-01 Trust test=-4.03D-01 RLast= 2.09D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58774. Iteration 1 RMS(Cart)= 0.00832588 RMS(Int)= 0.00017021 Iteration 2 RMS(Cart)= 0.00013799 RMS(Int)= 0.00006985 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006985 ClnCor: largest displacement from symmetrization is 7.74D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86117 -0.00049 0.00147 0.00000 0.00147 2.86264 R2 2.53016 0.00067 -0.00060 0.00000 -0.00062 2.52955 R3 2.05192 0.00027 -0.00014 0.00000 -0.00014 2.05178 R4 2.94161 -0.00070 -0.00070 0.00000 -0.00069 2.94092 R5 2.06072 0.00135 0.00093 0.00000 0.00093 2.06165 R6 2.94884 -0.00064 -0.00299 0.00000 -0.00299 2.94585 R7 2.86117 -0.00049 0.00147 0.00000 0.00147 2.86264 R8 2.94161 -0.00070 -0.00070 0.00000 -0.00069 2.94092 R9 2.06072 0.00135 0.00093 0.00000 0.00093 2.06165 R10 2.94884 -0.00064 -0.00299 0.00000 -0.00299 2.94585 R11 2.05192 0.00027 -0.00014 0.00000 -0.00014 2.05178 R12 2.06842 0.00138 0.00107 0.00000 0.00107 2.06949 R13 2.06385 0.00131 0.00068 0.00000 0.00068 2.06453 R14 2.94617 -0.00108 -0.00195 0.00000 -0.00194 2.94423 R15 2.06842 0.00138 0.00107 0.00000 0.00107 2.06949 R16 2.06385 0.00131 0.00068 0.00000 0.00068 2.06453 R17 2.06684 0.00144 0.00121 0.00000 0.00121 2.06805 R18 2.90505 0.00139 0.00560 0.00000 0.00560 2.91065 R19 2.87956 -0.00096 -0.00561 0.00000 -0.00561 2.87395 R20 2.06684 0.00144 0.00121 0.00000 0.00121 2.06805 R21 2.87956 -0.00096 -0.00561 0.00000 -0.00561 2.87395 R22 2.25520 0.00825 0.00292 0.00000 0.00292 2.25812 R23 2.62269 0.00175 0.00361 0.00000 0.00361 2.62630 R24 2.25520 0.00825 0.00292 0.00000 0.00292 2.25812 R25 2.62269 0.00175 0.00361 0.00000 0.00361 2.62630 A1 1.99945 -0.00010 -0.00083 0.00000 -0.00082 1.99863 A2 2.12106 -0.00025 -0.00267 0.00000 -0.00267 2.11839 A3 2.16267 0.00035 0.00350 0.00000 0.00350 2.16617 A4 1.88750 -0.00020 -0.00044 0.00000 -0.00044 1.88706 A5 1.96708 0.00004 -0.00198 0.00000 -0.00198 1.96510 A6 1.88680 0.00030 0.00119 0.00000 0.00120 1.88800 A7 1.94737 -0.00001 -0.00127 0.00000 -0.00126 1.94611 A8 1.85614 -0.00003 0.00185 0.00000 0.00184 1.85799 A9 1.91464 -0.00011 0.00092 0.00000 0.00092 1.91556 A10 1.88750 -0.00020 -0.00044 0.00000 -0.00044 1.88706 A11 1.96708 0.00004 -0.00198 0.00000 -0.00198 1.96510 A12 1.88680 0.00030 0.00119 0.00000 0.00120 1.88800 A13 1.94737 -0.00001 -0.00127 0.00000 -0.00126 1.94611 A14 1.85614 -0.00003 0.00185 0.00000 0.00184 1.85799 A15 1.91464 -0.00011 0.00092 0.00000 0.00092 1.91556 A16 1.99945 -0.00010 -0.00083 0.00000 -0.00082 1.99863 A17 2.16267 0.00035 0.00350 0.00000 0.00350 2.16617 A18 2.12106 -0.00025 -0.00267 0.00000 -0.00267 2.11839 A19 1.91012 0.00002 0.00066 0.00000 0.00066 1.91078 A20 1.90273 -0.00009 -0.00063 0.00000 -0.00063 1.90210 A21 1.91089 0.00024 -0.00023 0.00000 -0.00023 1.91066 A22 1.86799 0.00004 -0.00223 0.00000 -0.00223 1.86576 A23 1.93637 -0.00012 0.00114 0.00000 0.00114 1.93751 A24 1.93501 -0.00009 0.00125 0.00000 0.00124 1.93625 A25 1.91089 0.00024 -0.00023 0.00000 -0.00023 1.91066 A26 1.91012 0.00002 0.00066 0.00000 0.00066 1.91078 A27 1.90273 -0.00009 -0.00063 0.00000 -0.00063 1.90210 A28 1.93637 -0.00012 0.00114 0.00000 0.00114 1.93751 A29 1.93501 -0.00009 0.00125 0.00000 0.00124 1.93625 A30 1.86799 0.00004 -0.00223 0.00000 -0.00223 1.86576 A31 1.90610 0.00046 0.00156 0.00000 0.00156 1.90766 A32 1.91742 -0.00022 -0.00131 0.00000 -0.00131 1.91611 A33 1.96264 -0.00085 0.00321 0.00000 0.00323 1.96587 A34 1.97425 -0.00040 -0.00593 0.00000 -0.00591 1.96834 A35 1.88364 -0.00004 0.00107 0.00000 0.00108 1.88472 A36 1.81944 0.00101 0.00136 0.00000 0.00133 1.82077 A37 1.91742 -0.00022 -0.00131 0.00000 -0.00131 1.91611 A38 1.90610 0.00046 0.00156 0.00000 0.00156 1.90766 A39 1.96264 -0.00085 0.00321 0.00000 0.00323 1.96587 A40 1.97425 -0.00040 -0.00593 0.00000 -0.00591 1.96834 A41 1.81944 0.00101 0.00136 0.00000 0.00133 1.82077 A42 1.88364 -0.00004 0.00107 0.00000 0.00108 1.88472 A43 2.23669 0.00162 0.00386 0.00000 0.00425 2.24094 A44 1.92448 -0.00226 -0.00330 0.00000 -0.00304 1.92144 A45 2.12066 0.00074 -0.00024 0.00000 0.00015 2.12080 A46 2.23669 0.00162 0.00386 0.00000 0.00425 2.24094 A47 1.92448 -0.00226 -0.00330 0.00000 -0.00304 1.92144 A48 2.12066 0.00074 -0.00024 0.00000 0.00015 2.12080 A49 1.93694 0.00249 0.00301 0.00000 0.00289 1.93984 D1 -1.00543 0.00009 -0.00119 0.00000 -0.00119 -1.00662 D2 3.11665 0.00021 0.00207 0.00000 0.00207 3.11871 D3 0.99751 0.00012 0.00137 0.00000 0.00136 0.99886 D4 2.13395 0.00001 -0.00138 0.00000 -0.00138 2.13257 D5 -0.02716 0.00013 0.00188 0.00000 0.00188 -0.02529 D6 -2.14630 0.00003 0.00117 0.00000 0.00117 -2.14514 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.13932 -0.00009 -0.00021 0.00000 -0.00021 3.13911 D9 -3.13932 0.00009 0.00021 0.00000 0.00021 -3.13911 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.07804 0.00012 0.00315 0.00000 0.00315 3.08119 D12 -1.16743 0.00012 0.00048 0.00000 0.00048 -1.16694 D13 0.95213 0.00010 0.00147 0.00000 0.00147 0.95361 D14 -1.03221 0.00003 -0.00050 0.00000 -0.00051 -1.03272 D15 1.00551 0.00004 -0.00317 0.00000 -0.00318 1.00233 D16 3.12507 0.00001 -0.00218 0.00000 -0.00219 3.12288 D17 1.05503 -0.00013 0.00105 0.00000 0.00104 1.05607 D18 3.09275 -0.00012 -0.00162 0.00000 -0.00163 3.09112 D19 -1.07088 -0.00015 -0.00063 0.00000 -0.00064 -1.07151 D20 -0.94831 -0.00006 -0.00110 0.00000 -0.00109 -0.94940 D21 -3.12307 0.00027 0.00617 0.00000 0.00616 -3.11691 D22 1.06960 0.00055 0.00169 0.00000 0.00166 1.07127 D23 1.07518 -0.00015 -0.00009 0.00000 -0.00008 1.07510 D24 -1.09958 0.00018 0.00718 0.00000 0.00717 -1.09241 D25 3.09309 0.00046 0.00270 0.00000 0.00267 3.09576 D26 -3.09959 -0.00024 0.00000 0.00000 0.00001 -3.09957 D27 1.00884 0.00009 0.00727 0.00000 0.00726 1.01610 D28 -1.08168 0.00037 0.00279 0.00000 0.00277 -1.07891 D29 1.00543 -0.00009 0.00119 0.00000 0.00119 1.00662 D30 -2.13395 -0.00001 0.00138 0.00000 0.00138 -2.13257 D31 -3.11665 -0.00021 -0.00207 0.00000 -0.00207 -3.11871 D32 0.02716 -0.00013 -0.00188 0.00000 -0.00188 0.02529 D33 -0.99751 -0.00012 -0.00137 0.00000 -0.00136 -0.99886 D34 2.14630 -0.00003 -0.00117 0.00000 -0.00117 2.14514 D35 -0.95213 -0.00010 -0.00147 0.00000 -0.00147 -0.95361 D36 -3.07804 -0.00012 -0.00315 0.00000 -0.00315 -3.08119 D37 1.16743 -0.00012 -0.00048 0.00000 -0.00048 1.16694 D38 -3.12507 -0.00001 0.00218 0.00000 0.00219 -3.12288 D39 1.03221 -0.00003 0.00050 0.00000 0.00051 1.03272 D40 -1.00551 -0.00004 0.00317 0.00000 0.00318 -1.00233 D41 1.07088 0.00015 0.00063 0.00000 0.00064 1.07151 D42 -1.05503 0.00013 -0.00105 0.00000 -0.00104 -1.05607 D43 -3.09275 0.00012 0.00162 0.00000 0.00163 -3.09112 D44 3.12307 -0.00027 -0.00617 0.00000 -0.00616 3.11691 D45 0.94831 0.00006 0.00110 0.00000 0.00109 0.94940 D46 -1.06960 -0.00055 -0.00169 0.00000 -0.00166 -1.07127 D47 1.09958 -0.00018 -0.00718 0.00000 -0.00717 1.09241 D48 -1.07518 0.00015 0.00009 0.00000 0.00008 -1.07510 D49 -3.09309 -0.00046 -0.00270 0.00000 -0.00267 -3.09576 D50 -1.00884 -0.00009 -0.00727 0.00000 -0.00726 -1.01610 D51 3.09959 0.00024 0.00000 0.00000 -0.00001 3.09957 D52 1.08168 -0.00037 -0.00279 0.00000 -0.00277 1.07891 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.11005 0.00010 0.00140 0.00000 0.00140 2.11145 D55 -2.09998 0.00002 0.00015 0.00000 0.00015 -2.09983 D56 -2.11005 -0.00010 -0.00140 0.00000 -0.00140 -2.11145 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.07315 -0.00008 -0.00125 0.00000 -0.00125 2.07190 D59 2.09998 -0.00002 -0.00015 0.00000 -0.00015 2.09983 D60 -2.07315 0.00008 0.00125 0.00000 0.00125 -2.07190 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.13483 0.00016 -0.00303 0.00000 -0.00304 2.13179 D64 -2.10672 0.00054 -0.00390 0.00000 -0.00390 -2.11062 D65 -2.13483 -0.00016 0.00303 0.00000 0.00304 -2.13179 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.04163 0.00037 -0.00087 0.00000 -0.00086 2.04077 D68 2.10672 -0.00054 0.00390 0.00000 0.00390 2.11062 D69 -2.04163 -0.00037 0.00087 0.00000 0.00086 -2.04077 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.00924 -0.00132 -0.03965 0.00000 -0.03963 -1.04887 D72 2.07634 0.00072 0.01869 0.00000 0.01871 2.09504 D73 1.09426 -0.00129 -0.03497 0.00000 -0.03494 1.05932 D74 -2.10334 0.00075 0.02338 0.00000 0.02340 -2.07995 D75 -3.08545 -0.00124 -0.04060 0.00000 -0.04056 -3.12600 D76 0.00013 0.00080 0.01775 0.00000 0.01778 0.01791 D77 1.00924 0.00132 0.03965 0.00000 0.03963 1.04887 D78 -2.07634 -0.00072 -0.01869 0.00000 -0.01871 -2.09504 D79 3.08545 0.00124 0.04060 0.00000 0.04056 3.12600 D80 -0.00013 -0.00080 -0.01775 0.00000 -0.01778 -0.01791 D81 -1.09426 0.00129 0.03497 0.00000 0.03494 -1.05932 D82 2.10334 -0.00075 -0.02338 0.00000 -0.02340 2.07995 D83 -0.00023 -0.00137 -0.03047 0.00000 -0.03048 -0.03070 D84 3.08971 0.00055 0.02322 0.00000 0.02332 3.11303 D85 0.00023 0.00137 0.03047 0.00000 0.03048 0.03070 D86 -3.08971 -0.00055 -0.02322 0.00000 -0.02332 -3.11303 Item Value Threshold Converged? Maximum Force 0.008250 0.000450 NO RMS Force 0.001156 0.000300 NO Maximum Displacement 0.047769 0.001800 NO RMS Displacement 0.008306 0.001200 NO Predicted change in Energy=-1.573199D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467755 0.980254 0.669289 2 6 0 0.092563 1.072827 1.297797 3 6 0 0.092563 1.072827 -1.297797 4 6 0 1.467755 0.980254 -0.669289 5 1 0 2.364816 0.922103 1.278199 6 1 0 2.364816 0.922103 -1.278199 7 6 0 -0.590305 2.371486 0.779009 8 1 0 -1.610983 2.429283 1.171670 9 1 0 -0.050321 3.237246 1.169439 10 6 0 -0.590305 2.371486 -0.779009 11 1 0 -1.610983 2.429283 -1.171670 12 1 0 -0.050321 3.237246 -1.169439 13 1 0 0.127395 1.047386 -2.387921 14 1 0 0.127395 1.047386 2.387921 15 6 0 -0.764342 -0.117708 -0.770125 16 1 0 -1.771367 -0.054310 -1.193814 17 6 0 -0.764342 -0.117708 0.770125 18 1 0 -1.771367 -0.054310 1.193814 19 6 0 -0.180883 -1.470838 -1.146344 20 6 0 -0.180883 -1.470838 1.146344 21 8 0 0.025534 -1.912681 -2.237244 22 8 0 0.025534 -1.912681 2.237244 23 8 0 0.108623 -2.201292 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514842 0.000000 3 C 2.401906 2.595594 0.000000 4 C 1.338578 2.401906 1.514842 0.000000 5 H 1.085758 2.277331 3.438256 2.144949 0.000000 6 H 2.144949 3.438256 2.277331 1.085758 2.556398 7 C 2.486599 1.556267 2.542823 2.875535 3.329060 8 H 3.439579 2.181272 3.292462 3.868778 4.253224 9 H 2.765631 2.172925 3.285176 3.283213 3.347327 10 C 2.875535 2.542823 1.556267 2.486599 3.881437 11 H 3.868778 3.292462 2.181272 3.439579 4.907181 12 H 3.283213 3.285176 2.172925 2.765631 4.145323 13 H 3.338803 3.685971 1.090977 2.180543 4.296764 14 H 2.180543 1.090977 3.685971 3.338803 2.500646 15 C 2.873968 2.535343 1.558877 2.489568 3.881812 16 H 3.877291 3.309501 2.180707 3.440547 4.916527 17 C 2.489568 1.558877 2.535343 2.873968 3.336312 18 H 3.440547 2.180707 3.309501 3.877291 4.250707 19 C 3.467331 3.538196 2.562799 2.992230 4.252665 20 C 2.992230 2.562799 3.538196 3.467331 3.496303 21 O 4.347069 4.627555 3.130544 3.592709 5.085920 22 O 3.592709 3.130544 4.627555 4.347069 3.798422 23 O 3.523837 3.521986 3.521986 3.523837 4.059531 6 7 8 9 10 6 H 0.000000 7 C 3.881437 0.000000 8 H 4.907181 1.095129 0.000000 9 H 4.145323 1.092501 1.757406 0.000000 10 C 3.329060 1.558017 2.202333 2.199448 0.000000 11 H 4.253224 2.202333 2.343340 2.927331 1.095129 12 H 3.347327 2.199448 2.927331 2.338879 1.092501 13 H 2.500646 3.506819 4.195508 4.181134 2.203845 14 H 4.296764 2.203845 2.531969 2.512323 3.506819 15 C 3.336312 2.937038 3.312783 3.940489 2.495287 16 H 4.250707 3.342368 3.433579 4.402420 2.729736 17 C 3.881812 2.495287 2.713891 3.453259 2.937038 18 H 4.916527 2.729736 2.488864 3.714422 3.342368 19 C 3.496303 4.317182 4.757028 5.248424 3.881497 20 C 4.252665 3.881497 4.154126 4.709950 4.317182 21 O 3.798422 5.275521 5.757736 6.175192 4.567253 22 O 5.085920 4.567253 4.760912 5.260010 5.275521 23 O 4.059531 4.691018 5.076620 5.565118 4.691018 11 12 13 14 15 11 H 0.000000 12 H 1.757406 0.000000 13 H 2.531969 2.512323 0.000000 14 H 4.195508 4.181134 4.775842 0.000000 15 C 2.713891 3.453259 2.184011 3.482226 0.000000 16 H 2.488864 3.714422 2.498985 4.200935 1.094363 17 C 3.312783 3.940489 3.482226 2.184011 1.540250 18 H 3.433579 4.402420 4.200935 2.498985 2.207979 19 C 4.154126 4.709950 2.824535 4.350576 1.520830 20 C 4.757028 5.248424 4.350576 2.824535 2.417486 21 O 4.760912 5.260010 2.965649 5.492224 2.449136 22 O 5.757736 6.175192 5.492224 2.965649 3.590278 23 O 5.076620 5.565118 4.031926 4.031926 2.386730 16 17 18 19 20 16 H 0.000000 17 C 2.207979 0.000000 18 H 2.387627 1.094363 0.000000 19 C 2.130362 2.417486 3.164258 0.000000 20 C 3.164258 1.520830 2.130362 2.292688 0.000000 21 O 2.787676 3.590278 4.295876 1.194946 3.418553 22 O 4.295876 2.449136 2.787676 3.418553 1.194946 23 O 3.093393 2.386730 3.093393 1.389778 1.389778 21 22 23 21 O 0.000000 22 O 4.474489 0.000000 23 O 2.257313 2.257313 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471479 0.969091 0.669289 2 6 0 0.096331 1.062329 1.297797 3 6 0 0.096331 1.062329 -1.297797 4 6 0 1.471479 0.969091 -0.669289 5 1 0 2.368511 0.910506 1.278199 6 1 0 2.368511 0.910506 -1.278199 7 6 0 -0.585908 2.361318 0.779009 8 1 0 -1.606559 2.419608 1.171670 9 1 0 -0.045506 3.226817 1.169439 10 6 0 -0.585908 2.361318 -0.779009 11 1 0 -1.606559 2.419608 -1.171670 12 1 0 -0.045506 3.226817 -1.169439 13 1 0 0.131151 1.036871 -2.387921 14 1 0 0.131151 1.036871 2.387921 15 6 0 -0.761149 -0.127792 -0.770125 16 1 0 -1.768143 -0.063907 -1.193814 17 6 0 -0.761149 -0.127792 0.770125 18 1 0 -1.768143 -0.063907 1.193814 19 6 0 -0.178345 -1.481203 -1.146344 20 6 0 -0.178345 -1.481203 1.146344 21 8 0 0.027859 -1.923146 -2.237244 22 8 0 0.027859 -1.923146 2.237244 23 8 0 0.110808 -2.211797 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2861857 0.8919704 0.6621138 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.2447151145 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.00D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\endo_product_6-31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001270 Ang= 0.15 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001797 Ang= -0.21 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.758222252 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001023097 0.000192064 0.000806685 2 6 0.000909386 0.000023972 -0.001540307 3 6 0.000909386 0.000023972 0.001540307 4 6 -0.001023097 0.000192064 -0.000806685 5 1 0.000278259 -0.000009591 0.000185580 6 1 0.000278259 -0.000009591 -0.000185580 7 6 0.000535604 -0.001317589 -0.001002138 8 1 -0.001050357 -0.000034259 0.000220373 9 1 0.000646404 0.000899465 0.000191991 10 6 0.000535604 -0.001317589 0.001002138 11 1 -0.001050357 -0.000034259 -0.000220373 12 1 0.000646404 0.000899465 -0.000191991 13 1 -0.000038938 -0.000030695 -0.001110272 14 1 -0.000038938 -0.000030695 0.001110272 15 6 0.000708493 0.000261507 0.001645608 16 1 -0.000808632 -0.000140151 -0.000623865 17 6 0.000708493 0.000261507 -0.001645608 18 1 -0.000808632 -0.000140151 0.000623865 19 6 -0.001259957 0.001313250 0.002056357 20 6 -0.001259957 0.001313250 -0.002056357 21 8 0.001176032 -0.001911479 -0.004521944 22 8 0.001176032 -0.001911479 0.004521944 23 8 -0.000146394 0.001507014 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004521944 RMS 0.001206725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005036637 RMS 0.000677884 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 5 ITU= 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00416 0.00621 0.00866 0.01143 0.01270 Eigenvalues --- 0.01711 0.01914 0.02016 0.02645 0.03117 Eigenvalues --- 0.03726 0.03819 0.04191 0.04476 0.04631 Eigenvalues --- 0.04856 0.04931 0.05013 0.05055 0.05520 Eigenvalues --- 0.05720 0.06298 0.07511 0.07802 0.07814 Eigenvalues --- 0.08171 0.08197 0.08845 0.09325 0.10557 Eigenvalues --- 0.12147 0.15497 0.16000 0.16317 0.18690 Eigenvalues --- 0.21587 0.23566 0.24751 0.25000 0.26666 Eigenvalues --- 0.27018 0.27276 0.28915 0.28968 0.29074 Eigenvalues --- 0.29854 0.30525 0.31416 0.31435 0.31547 Eigenvalues --- 0.31636 0.31639 0.31664 0.31709 0.31746 Eigenvalues --- 0.32568 0.34394 0.34433 0.41746 0.44664 Eigenvalues --- 0.50499 0.95480 1.01324 RFO step: Lambda=-1.25822240D-04 EMin= 4.16255199D-03 Quartic linear search produced a step of 0.01199. Iteration 1 RMS(Cart)= 0.00193627 RMS(Int)= 0.00000466 Iteration 2 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 ClnCor: largest displacement from symmetrization is 5.10D-09 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86264 -0.00082 -0.00001 -0.00230 -0.00232 2.86032 R2 2.52955 0.00067 0.00000 0.00100 0.00101 2.53055 R3 2.05178 0.00034 0.00000 0.00091 0.00091 2.05270 R4 2.94092 -0.00048 0.00001 -0.00164 -0.00163 2.93929 R5 2.06165 0.00111 -0.00001 0.00322 0.00321 2.06486 R6 2.94585 -0.00005 0.00003 -0.00052 -0.00049 2.94536 R7 2.86264 -0.00082 -0.00001 -0.00230 -0.00232 2.86032 R8 2.94092 -0.00048 0.00001 -0.00164 -0.00163 2.93929 R9 2.06165 0.00111 -0.00001 0.00322 0.00321 2.06486 R10 2.94585 -0.00005 0.00003 -0.00052 -0.00049 2.94536 R11 2.05178 0.00034 0.00000 0.00091 0.00091 2.05270 R12 2.06949 0.00105 -0.00001 0.00303 0.00302 2.07251 R13 2.06453 0.00111 -0.00001 0.00322 0.00321 2.06774 R14 2.94423 -0.00072 0.00002 -0.00230 -0.00228 2.94194 R15 2.06949 0.00105 -0.00001 0.00303 0.00302 2.07251 R16 2.06453 0.00111 -0.00001 0.00322 0.00321 2.06774 R17 2.06805 0.00098 -0.00001 0.00296 0.00295 2.07099 R18 2.91065 0.00031 -0.00005 0.00030 0.00026 2.91091 R19 2.87395 0.00012 0.00005 0.00014 0.00019 2.87414 R20 2.06805 0.00098 -0.00001 0.00296 0.00295 2.07099 R21 2.87395 0.00012 0.00005 0.00014 0.00019 2.87414 R22 2.25812 0.00504 -0.00002 0.00460 0.00457 2.26269 R23 2.62630 0.00054 -0.00003 0.00125 0.00122 2.62752 R24 2.25812 0.00504 -0.00002 0.00460 0.00457 2.26269 R25 2.62630 0.00054 -0.00003 0.00125 0.00122 2.62752 A1 1.99863 -0.00005 0.00001 -0.00002 -0.00002 1.99861 A2 2.11839 0.00003 0.00002 -0.00017 -0.00014 2.11824 A3 2.16617 0.00002 -0.00003 0.00019 0.00016 2.16633 A4 1.88706 -0.00008 0.00000 -0.00031 -0.00030 1.88676 A5 1.96510 0.00002 0.00002 0.00051 0.00053 1.96563 A6 1.88800 0.00018 -0.00001 0.00112 0.00111 1.88910 A7 1.94611 0.00005 0.00001 0.00002 0.00003 1.94614 A8 1.85799 -0.00010 -0.00002 -0.00113 -0.00114 1.85684 A9 1.91556 -0.00006 -0.00001 -0.00027 -0.00028 1.91528 A10 1.88706 -0.00008 0.00000 -0.00031 -0.00030 1.88676 A11 1.96510 0.00002 0.00002 0.00051 0.00053 1.96563 A12 1.88800 0.00018 -0.00001 0.00112 0.00111 1.88910 A13 1.94611 0.00005 0.00001 0.00002 0.00003 1.94614 A14 1.85799 -0.00010 -0.00002 -0.00113 -0.00114 1.85684 A15 1.91556 -0.00006 -0.00001 -0.00027 -0.00028 1.91528 A16 1.99863 -0.00005 0.00001 -0.00002 -0.00002 1.99861 A17 2.16617 0.00002 -0.00003 0.00019 0.00016 2.16633 A18 2.11839 0.00003 0.00002 -0.00017 -0.00014 2.11824 A19 1.91078 -0.00001 -0.00001 0.00028 0.00027 1.91105 A20 1.90210 0.00002 0.00001 0.00032 0.00032 1.90242 A21 1.91066 0.00014 0.00000 0.00043 0.00043 1.91108 A22 1.86576 0.00012 0.00002 0.00132 0.00134 1.86710 A23 1.93751 -0.00011 -0.00001 -0.00094 -0.00094 1.93657 A24 1.93625 -0.00016 -0.00001 -0.00137 -0.00138 1.93487 A25 1.91066 0.00014 0.00000 0.00043 0.00043 1.91108 A26 1.91078 -0.00001 -0.00001 0.00028 0.00027 1.91105 A27 1.90210 0.00002 0.00001 0.00032 0.00032 1.90242 A28 1.93751 -0.00011 -0.00001 -0.00094 -0.00094 1.93657 A29 1.93625 -0.00016 -0.00001 -0.00137 -0.00138 1.93487 A30 1.86576 0.00012 0.00002 0.00132 0.00134 1.86710 A31 1.90766 0.00016 -0.00001 0.00029 0.00027 1.90794 A32 1.91611 -0.00010 0.00001 -0.00018 -0.00017 1.91595 A33 1.96587 -0.00041 -0.00003 -0.00219 -0.00221 1.96366 A34 1.96834 0.00001 0.00005 0.00179 0.00184 1.97018 A35 1.88472 -0.00017 -0.00001 -0.00135 -0.00136 1.88336 A36 1.82077 0.00051 -0.00001 0.00163 0.00162 1.82239 A37 1.91611 -0.00010 0.00001 -0.00018 -0.00017 1.91595 A38 1.90766 0.00016 -0.00001 0.00029 0.00027 1.90794 A39 1.96587 -0.00041 -0.00003 -0.00219 -0.00221 1.96366 A40 1.96834 0.00001 0.00005 0.00179 0.00184 1.97018 A41 1.82077 0.00051 -0.00001 0.00163 0.00162 1.82239 A42 1.88472 -0.00017 -0.00001 -0.00135 -0.00136 1.88336 A43 2.24094 0.00084 -0.00003 0.00350 0.00346 2.24440 A44 1.92144 -0.00128 0.00003 -0.00406 -0.00404 1.91741 A45 2.12080 0.00044 0.00001 0.00057 0.00057 2.12137 A46 2.24094 0.00084 -0.00003 0.00350 0.00346 2.24440 A47 1.92144 -0.00128 0.00003 -0.00406 -0.00404 1.91741 A48 2.12080 0.00044 0.00001 0.00057 0.00057 2.12137 A49 1.93984 0.00155 -0.00003 0.00498 0.00496 1.94480 D1 -1.00662 0.00009 0.00001 0.00031 0.00032 -1.00630 D2 3.11871 0.00008 -0.00002 0.00016 0.00014 3.11886 D3 0.99886 0.00002 -0.00001 -0.00060 -0.00061 0.99825 D4 2.13257 0.00004 0.00001 0.00038 0.00039 2.13296 D5 -0.02529 0.00003 -0.00002 0.00023 0.00022 -0.02507 D6 -2.14514 -0.00002 -0.00001 -0.00053 -0.00054 -2.14567 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.13911 -0.00005 0.00000 0.00007 0.00008 3.13919 D9 -3.13911 0.00005 0.00000 -0.00007 -0.00008 -3.13919 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.08119 -0.00003 -0.00003 -0.00076 -0.00078 3.08041 D12 -1.16694 0.00012 0.00000 0.00117 0.00116 -1.16578 D13 0.95361 0.00002 -0.00001 -0.00005 -0.00006 0.95355 D14 -1.03272 -0.00003 0.00000 -0.00031 -0.00031 -1.03302 D15 1.00233 0.00012 0.00003 0.00161 0.00164 1.00397 D16 3.12288 0.00002 0.00002 0.00040 0.00042 3.12330 D17 1.05607 -0.00015 -0.00001 -0.00133 -0.00134 1.05473 D18 3.09112 0.00000 0.00001 0.00059 0.00061 3.09173 D19 -1.07151 -0.00010 0.00001 -0.00062 -0.00062 -1.07213 D20 -0.94940 0.00000 0.00001 0.00061 0.00062 -0.94877 D21 -3.11691 -0.00005 -0.00005 -0.00171 -0.00176 -3.11867 D22 1.07127 0.00032 -0.00001 0.00121 0.00119 1.07246 D23 1.07510 -0.00006 0.00000 0.00023 0.00023 1.07533 D24 -1.09241 -0.00011 -0.00006 -0.00209 -0.00216 -1.09457 D25 3.09576 0.00026 -0.00002 0.00083 0.00080 3.09656 D26 -3.09957 -0.00010 0.00000 -0.00057 -0.00057 -3.10014 D27 1.01610 -0.00015 -0.00006 -0.00289 -0.00296 1.01314 D28 -1.07891 0.00022 -0.00002 0.00003 0.00000 -1.07891 D29 1.00662 -0.00009 -0.00001 -0.00031 -0.00032 1.00630 D30 -2.13257 -0.00004 -0.00001 -0.00038 -0.00039 -2.13296 D31 -3.11871 -0.00008 0.00002 -0.00016 -0.00014 -3.11886 D32 0.02529 -0.00003 0.00002 -0.00023 -0.00022 0.02507 D33 -0.99886 -0.00002 0.00001 0.00060 0.00061 -0.99825 D34 2.14514 0.00002 0.00001 0.00053 0.00054 2.14567 D35 -0.95361 -0.00002 0.00001 0.00005 0.00006 -0.95355 D36 -3.08119 0.00003 0.00003 0.00076 0.00078 -3.08041 D37 1.16694 -0.00012 0.00000 -0.00117 -0.00116 1.16578 D38 -3.12288 -0.00002 -0.00002 -0.00040 -0.00042 -3.12330 D39 1.03272 0.00003 0.00000 0.00031 0.00031 1.03302 D40 -1.00233 -0.00012 -0.00003 -0.00161 -0.00164 -1.00397 D41 1.07151 0.00010 -0.00001 0.00062 0.00062 1.07213 D42 -1.05607 0.00015 0.00001 0.00133 0.00134 -1.05473 D43 -3.09112 0.00000 -0.00001 -0.00059 -0.00061 -3.09173 D44 3.11691 0.00005 0.00005 0.00171 0.00176 3.11867 D45 0.94940 0.00000 -0.00001 -0.00061 -0.00062 0.94877 D46 -1.07127 -0.00032 0.00001 -0.00121 -0.00119 -1.07246 D47 1.09241 0.00011 0.00006 0.00209 0.00216 1.09457 D48 -1.07510 0.00006 0.00000 -0.00023 -0.00023 -1.07533 D49 -3.09576 -0.00026 0.00002 -0.00083 -0.00080 -3.09656 D50 -1.01610 0.00015 0.00006 0.00289 0.00296 -1.01314 D51 3.09957 0.00010 0.00000 0.00057 0.00057 3.10014 D52 1.07891 -0.00022 0.00002 -0.00003 0.00000 1.07891 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.11145 0.00001 -0.00001 0.00003 0.00001 2.11147 D55 -2.09983 -0.00001 0.00000 0.00019 0.00019 -2.09964 D56 -2.11145 -0.00001 0.00001 -0.00003 -0.00001 -2.11147 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.07190 -0.00003 0.00001 0.00017 0.00018 2.07208 D59 2.09983 0.00001 0.00000 -0.00019 -0.00019 2.09964 D60 -2.07190 0.00003 -0.00001 -0.00017 -0.00018 -2.07208 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.13179 0.00014 0.00003 0.00148 0.00150 2.13329 D64 -2.11062 0.00025 0.00003 0.00174 0.00177 -2.10885 D65 -2.13179 -0.00014 -0.00003 -0.00148 -0.00150 -2.13329 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.04077 0.00011 0.00001 0.00026 0.00027 2.04104 D68 2.11062 -0.00025 -0.00003 -0.00174 -0.00177 2.10885 D69 -2.04077 -0.00011 -0.00001 -0.00026 -0.00027 -2.04104 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.04887 0.00016 0.00033 0.00350 0.00383 -1.04504 D72 2.09504 -0.00010 -0.00016 -0.00264 -0.00279 2.09225 D73 1.05932 -0.00001 0.00029 0.00157 0.00187 1.06119 D74 -2.07995 -0.00028 -0.00020 -0.00456 -0.00476 -2.08470 D75 -3.12600 0.00018 0.00034 0.00384 0.00419 -3.12181 D76 0.01791 -0.00008 -0.00015 -0.00229 -0.00244 0.01548 D77 1.04887 -0.00016 -0.00033 -0.00350 -0.00383 1.04504 D78 -2.09504 0.00010 0.00016 0.00264 0.00279 -2.09225 D79 3.12600 -0.00018 -0.00034 -0.00384 -0.00419 3.12181 D80 -0.01791 0.00008 0.00015 0.00229 0.00244 -0.01548 D81 -1.05932 0.00001 -0.00029 -0.00157 -0.00187 -1.06119 D82 2.07995 0.00028 0.00020 0.00456 0.00476 2.08470 D83 -0.03070 0.00011 0.00026 0.00383 0.00409 -0.02661 D84 3.11303 -0.00013 -0.00019 -0.00182 -0.00200 3.11103 D85 0.03070 -0.00011 -0.00026 -0.00383 -0.00409 0.02661 D86 -3.11303 0.00013 0.00019 0.00182 0.00200 -3.11103 Item Value Threshold Converged? Maximum Force 0.005037 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.009269 0.001800 NO RMS Displacement 0.001937 0.001200 NO Predicted change in Energy=-6.293286D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466788 0.979565 0.669555 2 6 0 0.092704 1.072163 1.297533 3 6 0 0.092704 1.072163 -1.297533 4 6 0 1.466788 0.979565 -0.669555 5 1 0 2.364140 0.921262 1.278879 6 1 0 2.364140 0.921262 -1.278879 7 6 0 -0.589480 2.370012 0.778404 8 1 0 -1.612009 2.428085 1.170671 9 1 0 -0.048073 3.237389 1.168037 10 6 0 -0.589480 2.370012 -0.778404 11 1 0 -1.612009 2.428085 -1.170671 12 1 0 -0.048073 3.237389 -1.168037 13 1 0 0.127007 1.046868 -2.389376 14 1 0 0.127007 1.046868 2.389376 15 6 0 -0.765755 -0.117056 -0.770193 16 1 0 -1.773440 -0.053734 -1.196346 17 6 0 -0.765755 -0.117056 0.770193 18 1 0 -1.773440 -0.053734 1.196346 19 6 0 -0.181977 -1.469487 -1.148825 20 6 0 -0.181977 -1.469487 1.148825 21 8 0 0.029399 -1.912472 -2.240965 22 8 0 0.029399 -1.912472 2.240965 23 8 0 0.109743 -2.196387 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513617 0.000000 3 C 2.401273 2.595065 0.000000 4 C 1.339110 2.401273 1.513617 0.000000 5 H 1.086240 2.276519 3.438036 2.145935 0.000000 6 H 2.145935 3.438036 2.276519 1.086240 2.557759 7 C 2.484639 1.555404 2.541516 2.873703 3.327646 8 H 3.439232 2.181895 3.291900 3.868286 4.253468 9 H 2.764246 2.173658 3.284365 3.281663 3.345968 10 C 2.873703 2.541516 1.555404 2.484639 3.880099 11 H 3.868286 3.291900 2.181895 3.439232 4.907197 12 H 3.281663 3.284365 2.173658 2.764246 4.143744 13 H 3.340150 3.687155 1.092675 2.181130 4.298446 14 H 2.181130 1.092675 3.687155 3.340150 2.500749 15 C 2.873970 2.535090 1.558615 2.489368 3.882402 16 H 3.879223 3.312034 2.181829 3.441554 4.919038 17 C 2.489368 1.558615 2.535090 2.873970 3.336632 18 H 3.441554 2.181829 3.312034 3.879223 4.251706 19 C 3.467390 3.538376 2.560772 2.990984 4.253486 20 C 2.990984 2.560772 3.538376 3.467390 3.495041 21 O 4.347539 4.629581 3.130833 3.591559 5.086292 22 O 3.591559 3.130833 4.629581 4.347539 3.795612 23 O 3.518032 3.516717 3.516717 3.518032 4.054328 6 7 8 9 10 6 H 0.000000 7 C 3.880099 0.000000 8 H 4.907197 1.096727 0.000000 9 H 4.143744 1.094202 1.760930 0.000000 10 C 3.327646 1.556809 2.201780 2.198658 0.000000 11 H 4.253468 2.201780 2.341343 2.927528 1.096727 12 H 3.345968 2.198658 2.927528 2.336073 1.094202 13 H 2.500749 3.506978 4.195935 4.181413 2.204380 14 H 4.298446 2.204380 2.533215 2.514101 3.506978 15 C 3.336632 2.935086 3.310716 3.940063 2.493320 16 H 4.251706 3.343045 3.433404 4.404394 2.729649 17 C 3.882402 2.493320 2.711876 3.453353 2.935086 18 H 4.919038 2.729649 2.487197 3.716071 3.343045 19 C 3.495041 4.315325 4.755642 5.247901 3.878792 20 C 4.253486 3.878792 4.151692 4.708820 4.315325 21 O 3.795612 5.276293 5.759681 6.176436 4.567468 22 O 5.086292 4.567468 4.762372 5.261011 5.276293 23 O 4.054328 4.684744 5.071553 5.560138 4.684744 11 12 13 14 15 11 H 0.000000 12 H 1.760930 0.000000 13 H 2.533215 2.514101 0.000000 14 H 4.195935 4.181413 4.778752 0.000000 15 C 2.711876 3.453353 2.184834 3.483478 0.000000 16 H 2.487197 3.716071 2.499269 4.204810 1.095922 17 C 3.310716 3.940063 3.483478 2.184834 1.540385 18 H 3.433404 4.404394 4.204810 2.499269 2.210591 19 C 4.151692 4.708820 2.822496 4.352744 1.520931 20 C 4.755642 5.247901 4.352744 2.822496 2.419193 21 O 4.762372 5.261011 2.964666 5.496115 2.453357 22 O 5.759681 6.176436 5.496115 2.964666 3.594838 23 O 5.071553 5.560138 4.028414 4.028414 2.383970 16 17 18 19 20 16 H 0.000000 17 C 2.210591 0.000000 18 H 2.392692 1.095922 0.000000 19 C 2.130579 2.419193 3.168113 0.000000 20 C 3.168113 1.520931 2.130579 2.297649 0.000000 21 O 2.792197 3.594838 4.303515 1.197366 3.425141 22 O 4.303515 2.453357 2.792197 3.425141 1.197366 23 O 3.093313 2.383970 3.093313 1.390425 1.390425 21 22 23 21 O 0.000000 22 O 4.481931 0.000000 23 O 2.260307 2.260307 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470646 0.967292 0.669555 2 6 0 0.096659 1.061304 1.297533 3 6 0 0.096659 1.061304 -1.297533 4 6 0 1.470646 0.967292 -0.669555 5 1 0 2.367938 0.908066 1.278879 6 1 0 2.367938 0.908066 -1.278879 7 6 0 -0.584190 2.359854 0.778404 8 1 0 -1.606658 2.418980 1.170671 9 1 0 -0.041890 3.226673 1.168037 10 6 0 -0.584190 2.359854 -0.778404 11 1 0 -1.606658 2.418980 -1.170671 12 1 0 -0.041890 3.226673 -1.168037 13 1 0 0.130935 1.035974 -2.389376 14 1 0 0.130935 1.035974 2.389376 15 6 0 -0.763024 -0.127031 -0.770193 16 1 0 -1.770643 -0.062673 -1.196346 17 6 0 -0.763024 -0.127031 0.770193 18 1 0 -1.770643 -0.062673 1.196346 19 6 0 -0.180638 -1.480063 -1.148825 20 6 0 -0.180638 -1.480063 1.148825 21 8 0 0.030282 -1.923264 -2.240965 22 8 0 0.030282 -1.923264 2.240965 23 8 0 0.110334 -2.207262 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2840352 0.8930984 0.6621603 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1350563200 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.98D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\endo_product_6-31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000135 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.758288053 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000213152 0.000041592 0.000262958 2 6 0.000423286 0.000127282 -0.000147199 3 6 0.000423286 0.000127282 0.000147199 4 6 -0.000213152 0.000041592 -0.000262958 5 1 0.000022760 0.000009234 -0.000051471 6 1 0.000022760 0.000009234 0.000051471 7 6 0.000032413 -0.000022478 0.000025675 8 1 -0.000016071 0.000020348 0.000016034 9 1 -0.000041508 0.000022959 -0.000013671 10 6 0.000032413 -0.000022478 -0.000025675 11 1 -0.000016071 0.000020348 -0.000016034 12 1 -0.000041508 0.000022959 0.000013671 13 1 -0.000049783 -0.000029635 0.000003671 14 1 -0.000049783 -0.000029635 -0.000003671 15 6 -0.000252893 -0.000206699 0.000568634 16 1 0.000022431 0.000012381 -0.000043958 17 6 -0.000252893 -0.000206699 -0.000568634 18 1 0.000022431 0.000012381 0.000043958 19 6 0.000031225 0.000109416 0.000272895 20 6 0.000031225 0.000109416 -0.000272895 21 8 0.000069141 -0.000210812 -0.000286757 22 8 0.000069141 -0.000210812 0.000286757 23 8 -0.000055696 0.000252825 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568634 RMS 0.000172832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350198 RMS 0.000069634 Search for a local minimum. Step number 6 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 4 3 5 6 DE= -6.58D-05 DEPred=-6.29D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 4.2426D-01 6.8554D-02 Trust test= 1.05D+00 RLast= 2.29D-02 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 1 0 Eigenvalues --- 0.00416 0.00621 0.00865 0.01145 0.01270 Eigenvalues --- 0.01712 0.01915 0.02012 0.02614 0.03122 Eigenvalues --- 0.03726 0.03812 0.04190 0.04478 0.04645 Eigenvalues --- 0.04854 0.04901 0.05014 0.05050 0.05548 Eigenvalues --- 0.05721 0.06310 0.07516 0.07778 0.07815 Eigenvalues --- 0.08165 0.08181 0.08840 0.09289 0.10564 Eigenvalues --- 0.12136 0.15482 0.16000 0.16305 0.18685 Eigenvalues --- 0.21418 0.23709 0.24747 0.25000 0.26317 Eigenvalues --- 0.26665 0.27090 0.28969 0.29037 0.29632 Eigenvalues --- 0.29860 0.30555 0.31435 0.31470 0.31607 Eigenvalues --- 0.31636 0.31639 0.31704 0.31746 0.32024 Eigenvalues --- 0.33074 0.34394 0.34530 0.41896 0.44677 Eigenvalues --- 0.50464 0.95480 0.98128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.42531115D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05557 -0.05557 Iteration 1 RMS(Cart)= 0.00037831 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000019 ClnCor: largest displacement from symmetrization is 1.03D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86032 -0.00023 -0.00013 -0.00077 -0.00090 2.85942 R2 2.53055 0.00007 0.00006 0.00012 0.00018 2.53073 R3 2.05270 -0.00001 0.00005 -0.00005 0.00000 2.05269 R4 2.93929 0.00000 -0.00009 0.00012 0.00003 2.93932 R5 2.06486 0.00000 0.00018 -0.00016 0.00002 2.06488 R6 2.94536 0.00025 -0.00003 0.00103 0.00100 2.94636 R7 2.86032 -0.00023 -0.00013 -0.00077 -0.00090 2.85942 R8 2.93929 0.00000 -0.00009 0.00012 0.00003 2.93932 R9 2.06486 0.00000 0.00018 -0.00016 0.00002 2.06488 R10 2.94536 0.00025 -0.00003 0.00103 0.00100 2.94636 R11 2.05270 -0.00001 0.00005 -0.00005 0.00000 2.05269 R12 2.07251 0.00002 0.00017 -0.00009 0.00008 2.07260 R13 2.06774 0.00000 0.00018 -0.00014 0.00004 2.06778 R14 2.94194 -0.00004 -0.00013 0.00010 -0.00003 2.94192 R15 2.07251 0.00002 0.00017 -0.00009 0.00008 2.07260 R16 2.06774 0.00000 0.00018 -0.00014 0.00004 2.06778 R17 2.07099 0.00000 0.00016 -0.00014 0.00002 2.07101 R18 2.91091 -0.00034 0.00001 -0.00167 -0.00165 2.90925 R19 2.87414 0.00003 0.00001 0.00032 0.00033 2.87447 R20 2.07099 0.00000 0.00016 -0.00014 0.00002 2.07101 R21 2.87414 0.00003 0.00001 0.00032 0.00033 2.87447 R22 2.26269 0.00035 0.00025 0.00014 0.00039 2.26309 R23 2.62752 -0.00016 0.00007 -0.00056 -0.00049 2.62703 R24 2.26269 0.00035 0.00025 0.00014 0.00039 2.26309 R25 2.62752 -0.00016 0.00007 -0.00056 -0.00049 2.62703 A1 1.99861 -0.00001 0.00000 -0.00015 -0.00015 1.99847 A2 2.11824 0.00006 -0.00001 0.00060 0.00059 2.11883 A3 2.16633 -0.00005 0.00001 -0.00045 -0.00044 2.16588 A4 1.88676 0.00001 -0.00002 0.00011 0.00009 1.88686 A5 1.96563 0.00000 0.00003 0.00027 0.00030 1.96592 A6 1.88910 0.00002 0.00006 0.00034 0.00040 1.88950 A7 1.94614 -0.00002 0.00000 -0.00008 -0.00007 1.94606 A8 1.85684 0.00001 -0.00006 0.00004 -0.00003 1.85682 A9 1.91528 -0.00003 -0.00002 -0.00067 -0.00068 1.91460 A10 1.88676 0.00001 -0.00002 0.00011 0.00009 1.88686 A11 1.96563 0.00000 0.00003 0.00027 0.00030 1.96592 A12 1.88910 0.00002 0.00006 0.00034 0.00040 1.88950 A13 1.94614 -0.00002 0.00000 -0.00008 -0.00007 1.94606 A14 1.85684 0.00001 -0.00006 0.00004 -0.00003 1.85682 A15 1.91528 -0.00003 -0.00002 -0.00067 -0.00068 1.91460 A16 1.99861 -0.00001 0.00000 -0.00015 -0.00015 1.99847 A17 2.16633 -0.00005 0.00001 -0.00045 -0.00044 2.16588 A18 2.11824 0.00006 -0.00001 0.00060 0.00059 2.11883 A19 1.91105 0.00001 0.00002 0.00012 0.00013 1.91118 A20 1.90242 0.00003 0.00002 0.00039 0.00041 1.90283 A21 1.91108 -0.00003 0.00002 -0.00026 -0.00024 1.91084 A22 1.86710 -0.00002 0.00007 -0.00020 -0.00013 1.86697 A23 1.93657 0.00000 -0.00005 0.00008 0.00003 1.93660 A24 1.93487 0.00000 -0.00008 -0.00011 -0.00019 1.93469 A25 1.91108 -0.00003 0.00002 -0.00026 -0.00024 1.91084 A26 1.91105 0.00001 0.00002 0.00012 0.00013 1.91118 A27 1.90242 0.00003 0.00002 0.00039 0.00041 1.90283 A28 1.93657 0.00000 -0.00005 0.00008 0.00003 1.93660 A29 1.93487 0.00000 -0.00008 -0.00011 -0.00019 1.93469 A30 1.86710 -0.00002 0.00007 -0.00020 -0.00013 1.86697 A31 1.90794 0.00000 0.00002 -0.00021 -0.00020 1.90774 A32 1.91595 0.00000 -0.00001 -0.00006 -0.00007 1.91588 A33 1.96366 -0.00006 -0.00012 -0.00065 -0.00077 1.96289 A34 1.97018 0.00001 0.00010 0.00068 0.00078 1.97096 A35 1.88336 0.00001 -0.00008 0.00013 0.00006 1.88342 A36 1.82239 0.00004 0.00009 0.00012 0.00021 1.82260 A37 1.91595 0.00000 -0.00001 -0.00006 -0.00007 1.91588 A38 1.90794 0.00000 0.00002 -0.00021 -0.00020 1.90774 A39 1.96366 -0.00006 -0.00012 -0.00065 -0.00077 1.96289 A40 1.97018 0.00001 0.00010 0.00068 0.00078 1.97096 A41 1.82239 0.00004 0.00009 0.00012 0.00021 1.82260 A42 1.88336 0.00001 -0.00008 0.00013 0.00006 1.88342 A43 2.24440 0.00013 0.00019 0.00033 0.00052 2.24492 A44 1.91741 -0.00008 -0.00022 -0.00014 -0.00037 1.91704 A45 2.12137 -0.00005 0.00003 -0.00018 -0.00015 2.12122 A46 2.24440 0.00013 0.00019 0.00033 0.00052 2.24492 A47 1.91741 -0.00008 -0.00022 -0.00014 -0.00037 1.91704 A48 2.12137 -0.00005 0.00003 -0.00018 -0.00015 2.12122 A49 1.94480 0.00009 0.00028 0.00007 0.00035 1.94515 D1 -1.00630 -0.00003 0.00002 -0.00036 -0.00034 -1.00664 D2 3.11886 -0.00002 0.00001 -0.00052 -0.00051 3.11835 D3 0.99825 -0.00001 -0.00003 -0.00008 -0.00012 0.99814 D4 2.13296 -0.00002 0.00002 -0.00028 -0.00026 2.13270 D5 -0.02507 -0.00001 0.00001 -0.00045 -0.00043 -0.02550 D6 -2.14567 0.00001 -0.00003 -0.00001 -0.00004 -2.14571 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.13919 0.00002 0.00000 0.00007 0.00008 3.13927 D9 -3.13919 -0.00002 0.00000 -0.00007 -0.00008 -3.13927 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.08041 0.00002 -0.00004 0.00029 0.00024 3.08065 D12 -1.16578 0.00002 0.00006 0.00033 0.00040 -1.16538 D13 0.95355 0.00002 0.00000 0.00028 0.00028 0.95382 D14 -1.03302 0.00002 -0.00002 0.00065 0.00063 -1.03239 D15 1.00397 0.00002 0.00009 0.00070 0.00079 1.00476 D16 3.12330 0.00002 0.00002 0.00064 0.00067 3.12397 D17 1.05473 -0.00002 -0.00007 -0.00018 -0.00025 1.05448 D18 3.09173 -0.00001 0.00003 -0.00013 -0.00010 3.09163 D19 -1.07213 -0.00001 -0.00003 -0.00018 -0.00022 -1.07235 D20 -0.94877 0.00000 0.00003 0.00001 0.00004 -0.94873 D21 -3.11867 -0.00002 -0.00010 -0.00066 -0.00076 -3.11943 D22 1.07246 0.00001 0.00007 -0.00026 -0.00020 1.07226 D23 1.07533 0.00003 0.00001 0.00032 0.00033 1.07566 D24 -1.09457 0.00001 -0.00012 -0.00035 -0.00047 -1.09504 D25 3.09656 0.00004 0.00004 0.00005 0.00009 3.09666 D26 -3.10014 0.00000 -0.00003 -0.00012 -0.00015 -3.10029 D27 1.01314 -0.00002 -0.00016 -0.00078 -0.00095 1.01219 D28 -1.07891 0.00001 0.00000 -0.00039 -0.00039 -1.07930 D29 1.00630 0.00003 -0.00002 0.00036 0.00034 1.00664 D30 -2.13296 0.00002 -0.00002 0.00028 0.00026 -2.13270 D31 -3.11886 0.00002 -0.00001 0.00052 0.00051 -3.11835 D32 0.02507 0.00001 -0.00001 0.00045 0.00043 0.02550 D33 -0.99825 0.00001 0.00003 0.00008 0.00012 -0.99814 D34 2.14567 -0.00001 0.00003 0.00001 0.00004 2.14571 D35 -0.95355 -0.00002 0.00000 -0.00028 -0.00028 -0.95382 D36 -3.08041 -0.00002 0.00004 -0.00029 -0.00024 -3.08065 D37 1.16578 -0.00002 -0.00006 -0.00033 -0.00040 1.16538 D38 -3.12330 -0.00002 -0.00002 -0.00064 -0.00067 -3.12397 D39 1.03302 -0.00002 0.00002 -0.00065 -0.00063 1.03239 D40 -1.00397 -0.00002 -0.00009 -0.00070 -0.00079 -1.00476 D41 1.07213 0.00001 0.00003 0.00018 0.00022 1.07235 D42 -1.05473 0.00002 0.00007 0.00018 0.00025 -1.05448 D43 -3.09173 0.00001 -0.00003 0.00013 0.00010 -3.09163 D44 3.11867 0.00002 0.00010 0.00066 0.00076 3.11943 D45 0.94877 0.00000 -0.00003 -0.00001 -0.00004 0.94873 D46 -1.07246 -0.00001 -0.00007 0.00026 0.00020 -1.07226 D47 1.09457 -0.00001 0.00012 0.00035 0.00047 1.09504 D48 -1.07533 -0.00003 -0.00001 -0.00032 -0.00033 -1.07566 D49 -3.09656 -0.00004 -0.00004 -0.00005 -0.00009 -3.09666 D50 -1.01314 0.00002 0.00016 0.00078 0.00095 -1.01219 D51 3.10014 0.00000 0.00003 0.00012 0.00015 3.10029 D52 1.07891 -0.00001 0.00000 0.00039 0.00039 1.07930 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.11147 0.00000 0.00000 0.00003 0.00003 2.11149 D55 -2.09964 -0.00002 0.00001 -0.00025 -0.00024 -2.09988 D56 -2.11147 0.00000 0.00000 -0.00003 -0.00003 -2.11149 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.07208 -0.00002 0.00001 -0.00027 -0.00026 2.07182 D59 2.09964 0.00002 -0.00001 0.00025 0.00024 2.09988 D60 -2.07208 0.00002 -0.00001 0.00027 0.00026 -2.07182 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.13329 0.00001 0.00008 0.00015 0.00023 2.13353 D64 -2.10885 0.00005 0.00010 0.00072 0.00082 -2.10803 D65 -2.13329 -0.00001 -0.00008 -0.00015 -0.00023 -2.13353 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.04104 0.00003 0.00001 0.00057 0.00059 2.04163 D68 2.10885 -0.00005 -0.00010 -0.00072 -0.00082 2.10803 D69 -2.04104 -0.00003 -0.00001 -0.00057 -0.00059 -2.04163 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.04504 -0.00001 0.00021 -0.00110 -0.00089 -1.04592 D72 2.09225 -0.00001 -0.00016 -0.00086 -0.00101 2.09124 D73 1.06119 -0.00004 0.00010 -0.00168 -0.00158 1.05962 D74 -2.08470 -0.00003 -0.00026 -0.00144 -0.00170 -2.08640 D75 -3.12181 0.00000 0.00023 -0.00077 -0.00054 -3.12235 D76 0.01548 0.00000 -0.00014 -0.00053 -0.00066 0.01482 D77 1.04504 0.00001 -0.00021 0.00110 0.00089 1.04592 D78 -2.09225 0.00001 0.00016 0.00086 0.00101 -2.09124 D79 3.12181 0.00000 -0.00023 0.00077 0.00054 3.12235 D80 -0.01548 0.00000 0.00014 0.00053 0.00066 -0.01482 D81 -1.06119 0.00004 -0.00010 0.00168 0.00158 -1.05962 D82 2.08470 0.00003 0.00026 0.00144 0.00170 2.08640 D83 -0.02661 0.00000 0.00023 0.00090 0.00113 -0.02548 D84 3.11103 0.00000 -0.00011 0.00113 0.00102 3.11205 D85 0.02661 0.00000 -0.00023 -0.00090 -0.00113 0.02548 D86 -3.11103 0.00000 0.00011 -0.00113 -0.00102 -3.11205 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.002145 0.001800 NO RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-1.616320D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466571 0.979609 0.669602 2 6 0 0.092826 1.072132 1.297179 3 6 0 0.092826 1.072132 -1.297179 4 6 0 1.466571 0.979609 -0.669602 5 1 0 2.364189 0.921251 1.278527 6 1 0 2.364189 0.921251 -1.278527 7 6 0 -0.589265 2.370187 0.778397 8 1 0 -1.611814 2.428414 1.170710 9 1 0 -0.047909 3.237705 1.167843 10 6 0 -0.589265 2.370187 -0.778397 11 1 0 -1.611814 2.428414 -1.170710 12 1 0 -0.047909 3.237705 -1.167843 13 1 0 0.126609 1.046363 -2.389039 14 1 0 0.126609 1.046363 2.389039 15 6 0 -0.766341 -0.117236 -0.769755 16 1 0 -1.773698 -0.053838 -1.196699 17 6 0 -0.766341 -0.117236 0.769755 18 1 0 -1.773698 -0.053838 1.196699 19 6 0 -0.181864 -1.469464 -1.148743 20 6 0 -0.181864 -1.469464 1.148743 21 8 0 0.029432 -1.912931 -2.240931 22 8 0 0.029432 -1.912931 2.240931 23 8 0 0.110879 -2.195579 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513140 0.000000 3 C 2.400826 2.594358 0.000000 4 C 1.339203 2.400826 1.513140 0.000000 5 H 1.086238 2.276446 3.437458 2.145770 0.000000 6 H 2.145770 3.437458 2.276446 1.086238 2.557054 7 C 2.484353 1.555419 2.541301 2.873478 3.327528 8 H 3.438983 2.182039 3.291773 3.868106 4.253442 9 H 2.764217 2.173992 3.284181 3.281593 3.346107 10 C 2.873478 2.541301 1.555419 2.484353 3.879852 11 H 3.868106 3.291773 2.182039 3.438983 4.907026 12 H 3.281593 3.284181 2.173992 2.764217 4.143538 13 H 3.339946 3.686463 1.092686 2.180922 4.298076 14 H 2.180922 1.092686 3.686463 3.339946 2.501131 15 C 2.874145 2.534754 1.559147 2.489778 3.882542 16 H 3.879489 3.312272 2.182159 3.441684 4.919314 17 C 2.489778 1.559147 2.534754 2.874145 3.337292 18 H 3.441684 2.182159 3.312272 3.879489 4.252012 19 C 3.467228 3.538036 2.560702 2.990797 4.253180 20 C 2.990797 2.560702 3.538036 3.467228 3.494960 21 O 4.347799 4.629562 3.131340 3.591828 5.086282 22 O 3.591828 3.131340 4.629562 4.347799 3.796037 23 O 3.516829 3.515812 3.515812 3.516829 4.052982 6 7 8 9 10 6 H 0.000000 7 C 3.879852 0.000000 8 H 4.907026 1.096771 0.000000 9 H 4.143538 1.094222 1.760898 0.000000 10 C 3.327528 1.556795 2.201821 2.198524 0.000000 11 H 4.253442 2.201821 2.341419 2.927385 1.096771 12 H 3.346107 2.198524 2.927385 2.335687 1.094222 13 H 2.501131 3.506799 4.195711 4.181369 2.204349 14 H 4.298076 2.204349 2.533083 2.514708 3.506799 15 C 3.337292 2.935201 3.310674 3.940312 2.493733 16 H 4.252012 3.343618 3.434007 4.404959 2.730156 17 C 3.882542 2.493733 2.712181 3.454019 2.935201 18 H 4.919314 2.730156 2.487661 3.716643 3.343618 19 C 3.494960 4.315410 4.755846 5.248043 3.878924 20 C 4.253180 3.878924 4.151950 4.709113 4.315410 21 O 3.796037 5.276763 5.760231 6.176955 4.568029 22 O 5.086282 4.568029 4.763018 5.261801 5.276763 23 O 4.052982 4.684263 5.071444 5.559645 4.684263 11 12 13 14 15 11 H 0.000000 12 H 1.760898 0.000000 13 H 2.533083 2.514708 0.000000 14 H 4.195711 4.181369 4.778078 0.000000 15 C 2.712181 3.454019 2.184812 3.482714 0.000000 16 H 2.487661 3.716643 2.498656 4.204655 1.095933 17 C 3.310674 3.940312 3.482714 2.184812 1.539510 18 H 3.434007 4.404959 4.204655 2.498656 2.210369 19 C 4.151950 4.709113 2.821856 4.352062 1.521106 20 C 4.755846 5.248043 4.352062 2.821856 2.418836 21 O 4.763018 5.261801 2.964591 5.495770 2.454003 22 O 5.760231 6.176955 5.495770 2.964591 3.594719 23 O 5.071444 5.559645 4.027150 4.027150 2.383599 16 17 18 19 20 16 H 0.000000 17 C 2.210369 0.000000 18 H 2.393397 1.095933 0.000000 19 C 2.130782 2.418836 3.168443 0.000000 20 C 3.168443 1.521106 2.130782 2.297487 0.000000 21 O 2.792477 3.594719 4.304045 1.197574 3.425084 22 O 4.304045 2.454003 2.792477 3.425084 1.197574 23 O 3.093667 2.383599 3.093667 1.390163 1.390163 21 22 23 21 O 0.000000 22 O 4.481862 0.000000 23 O 2.260154 2.260154 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470454 0.967225 0.669602 2 6 0 0.096811 1.061270 1.297179 3 6 0 0.096811 1.061270 -1.297179 4 6 0 1.470454 0.967225 -0.669602 5 1 0 2.368007 0.907874 1.278527 6 1 0 2.368007 0.907874 -1.278527 7 6 0 -0.583842 2.360080 0.778397 8 1 0 -1.606326 2.419439 1.170710 9 1 0 -0.041525 3.226998 1.167843 10 6 0 -0.583842 2.360080 -0.778397 11 1 0 -1.606326 2.419439 -1.170710 12 1 0 -0.041525 3.226998 -1.167843 13 1 0 0.130566 1.035463 -2.389039 14 1 0 0.130566 1.035463 2.389039 15 6 0 -0.763671 -0.127146 -0.769755 16 1 0 -1.770958 -0.062632 -1.196699 17 6 0 -0.763671 -0.127146 0.769755 18 1 0 -1.770958 -0.062632 1.196699 19 6 0 -0.180692 -1.480020 -1.148743 20 6 0 -0.180692 -1.480020 1.148743 21 8 0 0.030112 -1.923721 -2.240931 22 8 0 0.030112 -1.923721 2.240931 23 8 0 0.111246 -2.206459 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841835 0.8930532 0.6621835 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1499698513 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.97D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\endo_product_6-31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000013 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.758289929 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000045801 -0.000000504 0.000070859 2 6 0.000133083 0.000082877 0.000045017 3 6 0.000133083 0.000082877 -0.000045017 4 6 -0.000045801 -0.000000504 -0.000070859 5 1 -0.000004996 0.000012203 -0.000011229 6 1 -0.000004996 0.000012203 0.000011229 7 6 -0.000022038 -0.000010003 0.000003376 8 1 0.000009227 0.000002804 0.000008110 9 1 -0.000023485 -0.000017436 0.000009846 10 6 -0.000022038 -0.000010003 -0.000003376 11 1 0.000009227 0.000002804 -0.000008110 12 1 -0.000023485 -0.000017436 -0.000009846 13 1 -0.000021795 -0.000010372 0.000006419 14 1 -0.000021795 -0.000010372 -0.000006419 15 6 -0.000089088 -0.000147618 0.000091857 16 1 0.000033862 0.000025867 -0.000013524 17 6 -0.000089088 -0.000147618 -0.000091857 18 1 0.000033862 0.000025867 0.000013524 19 6 0.000039764 0.000052569 -0.000022584 20 6 0.000039764 0.000052569 0.000022584 21 8 -0.000014501 -0.000013230 0.000012766 22 8 -0.000014501 -0.000013230 -0.000012766 23 8 0.000011534 0.000045686 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147618 RMS 0.000049059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079280 RMS 0.000015761 Search for a local minimum. Step number 7 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 4 3 5 6 7 DE= -1.88D-06 DEPred=-1.62D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 6.79D-03 DXNew= 4.2426D-01 2.0384D-02 Trust test= 1.16D+00 RLast= 6.79D-03 DXMaxT set to 2.52D-01 ITU= 1 1 0 -1 0 1 0 Eigenvalues --- 0.00416 0.00621 0.00865 0.01042 0.01269 Eigenvalues --- 0.01712 0.01915 0.02002 0.02594 0.03123 Eigenvalues --- 0.03726 0.03768 0.04189 0.04478 0.04515 Eigenvalues --- 0.04856 0.04874 0.05014 0.05041 0.05381 Eigenvalues --- 0.05720 0.06287 0.07515 0.07813 0.07853 Eigenvalues --- 0.08181 0.08489 0.08866 0.09175 0.10561 Eigenvalues --- 0.12114 0.15477 0.16000 0.16301 0.18683 Eigenvalues --- 0.20839 0.23549 0.24743 0.25000 0.25131 Eigenvalues --- 0.26665 0.27094 0.28969 0.29117 0.29630 Eigenvalues --- 0.29860 0.30399 0.31435 0.31458 0.31636 Eigenvalues --- 0.31636 0.31639 0.31726 0.31746 0.32535 Eigenvalues --- 0.33360 0.34394 0.34557 0.41765 0.44677 Eigenvalues --- 0.50461 0.95480 1.01020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.10298233D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25531 -0.26313 0.00782 Iteration 1 RMS(Cart)= 0.00022816 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 5.65D-09 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85942 -0.00005 -0.00021 -0.00010 -0.00031 2.85911 R2 2.53073 0.00006 0.00004 0.00011 0.00015 2.53087 R3 2.05269 -0.00001 -0.00001 -0.00002 -0.00002 2.05267 R4 2.93932 -0.00001 0.00002 -0.00005 -0.00003 2.93929 R5 2.06488 -0.00001 -0.00002 0.00001 -0.00001 2.06487 R6 2.94636 0.00008 0.00026 0.00022 0.00048 2.94684 R7 2.85942 -0.00005 -0.00021 -0.00010 -0.00031 2.85911 R8 2.93932 -0.00001 0.00002 -0.00005 -0.00003 2.93929 R9 2.06488 -0.00001 -0.00002 0.00001 -0.00001 2.06487 R10 2.94636 0.00008 0.00026 0.00022 0.00048 2.94684 R11 2.05269 -0.00001 -0.00001 -0.00002 -0.00002 2.05267 R12 2.07260 -0.00001 0.00000 -0.00002 -0.00002 2.07257 R13 2.06778 -0.00002 -0.00002 -0.00003 -0.00004 2.06774 R14 2.94192 0.00003 0.00001 0.00011 0.00012 2.94204 R15 2.07260 -0.00001 0.00000 -0.00002 -0.00002 2.07257 R16 2.06778 -0.00002 -0.00002 -0.00003 -0.00004 2.06774 R17 2.07101 -0.00002 -0.00002 -0.00005 -0.00007 2.07094 R18 2.90925 -0.00003 -0.00042 0.00007 -0.00035 2.90890 R19 2.87447 -0.00005 0.00008 -0.00018 -0.00010 2.87438 R20 2.07101 -0.00002 -0.00002 -0.00005 -0.00007 2.07094 R21 2.87447 -0.00005 0.00008 -0.00018 -0.00010 2.87438 R22 2.26309 -0.00001 0.00006 -0.00004 0.00003 2.26311 R23 2.62703 -0.00001 -0.00014 0.00003 -0.00011 2.62692 R24 2.26309 -0.00001 0.00006 -0.00004 0.00003 2.26311 R25 2.62703 -0.00001 -0.00014 0.00003 -0.00011 2.62692 A1 1.99847 0.00000 -0.00004 0.00009 0.00005 1.99852 A2 2.11883 0.00001 0.00015 -0.00004 0.00011 2.11894 A3 2.16588 -0.00001 -0.00011 -0.00005 -0.00017 2.16572 A4 1.88686 0.00000 0.00003 0.00005 0.00008 1.88693 A5 1.96592 0.00001 0.00007 0.00021 0.00028 1.96621 A6 1.88950 0.00000 0.00009 -0.00008 0.00001 1.88951 A7 1.94606 0.00000 -0.00002 0.00007 0.00005 1.94611 A8 1.85682 -0.00001 0.00000 -0.00021 -0.00021 1.85661 A9 1.91460 0.00000 -0.00017 -0.00007 -0.00024 1.91436 A10 1.88686 0.00000 0.00003 0.00005 0.00008 1.88693 A11 1.96592 0.00001 0.00007 0.00021 0.00028 1.96621 A12 1.88950 0.00000 0.00009 -0.00008 0.00001 1.88951 A13 1.94606 0.00000 -0.00002 0.00007 0.00005 1.94611 A14 1.85682 -0.00001 0.00000 -0.00021 -0.00021 1.85661 A15 1.91460 0.00000 -0.00017 -0.00007 -0.00024 1.91436 A16 1.99847 0.00000 -0.00004 0.00009 0.00005 1.99852 A17 2.16588 -0.00001 -0.00011 -0.00005 -0.00017 2.16572 A18 2.11883 0.00001 0.00015 -0.00004 0.00011 2.11894 A19 1.91118 0.00000 0.00003 -0.00002 0.00001 1.91119 A20 1.90283 -0.00001 0.00010 -0.00017 -0.00007 1.90276 A21 1.91084 0.00000 -0.00006 0.00008 0.00001 1.91086 A22 1.86697 -0.00001 -0.00004 -0.00009 -0.00013 1.86684 A23 1.93660 0.00001 0.00001 0.00008 0.00010 1.93670 A24 1.93469 0.00001 -0.00004 0.00011 0.00008 1.93476 A25 1.91084 0.00000 -0.00006 0.00008 0.00001 1.91086 A26 1.91118 0.00000 0.00003 -0.00002 0.00001 1.91119 A27 1.90283 -0.00001 0.00010 -0.00017 -0.00007 1.90276 A28 1.93660 0.00001 0.00001 0.00008 0.00010 1.93670 A29 1.93469 0.00001 -0.00004 0.00011 0.00008 1.93476 A30 1.86697 -0.00001 -0.00004 -0.00009 -0.00013 1.86684 A31 1.90774 -0.00001 -0.00005 -0.00030 -0.00036 1.90738 A32 1.91588 0.00000 -0.00002 0.00005 0.00004 1.91592 A33 1.96289 -0.00002 -0.00018 -0.00017 -0.00035 1.96254 A34 1.97096 0.00001 0.00018 0.00021 0.00039 1.97135 A35 1.88342 0.00001 0.00002 0.00020 0.00022 1.88364 A36 1.82260 0.00001 0.00004 0.00004 0.00008 1.82268 A37 1.91588 0.00000 -0.00002 0.00005 0.00004 1.91592 A38 1.90774 -0.00001 -0.00005 -0.00030 -0.00036 1.90738 A39 1.96289 -0.00002 -0.00018 -0.00017 -0.00035 1.96254 A40 1.97096 0.00001 0.00018 0.00021 0.00039 1.97135 A41 1.82260 0.00001 0.00004 0.00004 0.00008 1.82268 A42 1.88342 0.00001 0.00002 0.00020 0.00022 1.88364 A43 2.24492 0.00002 0.00011 0.00003 0.00014 2.24506 A44 1.91704 -0.00002 -0.00006 -0.00008 -0.00014 1.91689 A45 2.12122 0.00000 -0.00004 0.00005 0.00001 2.12123 A46 2.24492 0.00002 0.00011 0.00003 0.00014 2.24506 A47 1.91704 -0.00002 -0.00006 -0.00008 -0.00014 1.91689 A48 2.12122 0.00000 -0.00004 0.00005 0.00001 2.12123 A49 1.94515 0.00002 0.00005 0.00010 0.00015 1.94530 D1 -1.00664 0.00001 -0.00009 0.00020 0.00011 -1.00653 D2 3.11835 0.00000 -0.00013 -0.00007 -0.00020 3.11814 D3 0.99814 0.00000 -0.00002 -0.00006 -0.00009 0.99805 D4 2.13270 0.00001 -0.00007 0.00008 0.00001 2.13271 D5 -0.02550 -0.00001 -0.00011 -0.00019 -0.00030 -0.02580 D6 -2.14571 0.00000 -0.00001 -0.00018 -0.00019 -2.14590 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.13927 0.00000 0.00002 -0.00012 -0.00010 3.13917 D9 -3.13927 0.00000 -0.00002 0.00012 0.00010 -3.13917 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.08065 0.00000 0.00007 -0.00006 0.00001 3.08066 D12 -1.16538 -0.00001 0.00009 -0.00027 -0.00018 -1.16556 D13 0.95382 -0.00001 0.00007 -0.00020 -0.00013 0.95370 D14 -1.03239 0.00002 0.00016 0.00030 0.00046 -1.03193 D15 1.00476 0.00000 0.00019 0.00008 0.00027 1.00503 D16 3.12397 0.00001 0.00017 0.00016 0.00032 3.12429 D17 1.05448 0.00001 -0.00005 0.00012 0.00007 1.05455 D18 3.09163 -0.00001 -0.00003 -0.00009 -0.00012 3.09151 D19 -1.07235 0.00000 -0.00005 -0.00002 -0.00007 -1.07242 D20 -0.94873 0.00000 0.00001 0.00009 0.00010 -0.94863 D21 -3.11943 0.00000 -0.00018 0.00000 -0.00018 -3.11961 D22 1.07226 0.00001 -0.00006 0.00007 0.00001 1.07227 D23 1.07566 0.00000 0.00008 0.00000 0.00008 1.07575 D24 -1.09504 0.00000 -0.00010 -0.00009 -0.00019 -1.09523 D25 3.09666 0.00001 0.00002 -0.00002 0.00000 3.09665 D26 -3.10029 0.00000 -0.00003 -0.00007 -0.00011 -3.10040 D27 1.01219 0.00000 -0.00022 -0.00016 -0.00038 1.01181 D28 -1.07930 0.00000 -0.00010 -0.00010 -0.00020 -1.07949 D29 1.00664 -0.00001 0.00009 -0.00020 -0.00011 1.00653 D30 -2.13270 -0.00001 0.00007 -0.00008 -0.00001 -2.13271 D31 -3.11835 0.00000 0.00013 0.00007 0.00020 -3.11814 D32 0.02550 0.00001 0.00011 0.00019 0.00030 0.02580 D33 -0.99814 0.00000 0.00002 0.00006 0.00009 -0.99805 D34 2.14571 0.00000 0.00001 0.00018 0.00019 2.14590 D35 -0.95382 0.00001 -0.00007 0.00020 0.00013 -0.95370 D36 -3.08065 0.00000 -0.00007 0.00006 -0.00001 -3.08066 D37 1.16538 0.00001 -0.00009 0.00027 0.00018 1.16556 D38 -3.12397 -0.00001 -0.00017 -0.00016 -0.00032 -3.12429 D39 1.03239 -0.00002 -0.00016 -0.00030 -0.00046 1.03193 D40 -1.00476 0.00000 -0.00019 -0.00008 -0.00027 -1.00503 D41 1.07235 0.00000 0.00005 0.00002 0.00007 1.07242 D42 -1.05448 -0.00001 0.00005 -0.00012 -0.00007 -1.05455 D43 -3.09163 0.00001 0.00003 0.00009 0.00012 -3.09151 D44 3.11943 0.00000 0.00018 0.00000 0.00018 3.11961 D45 0.94873 0.00000 -0.00001 -0.00009 -0.00010 0.94863 D46 -1.07226 -0.00001 0.00006 -0.00007 -0.00001 -1.07227 D47 1.09504 0.00000 0.00010 0.00009 0.00019 1.09523 D48 -1.07566 0.00000 -0.00008 0.00000 -0.00008 -1.07575 D49 -3.09666 -0.00001 -0.00002 0.00002 0.00000 -3.09665 D50 -1.01219 0.00000 0.00022 0.00016 0.00038 -1.01181 D51 3.10029 0.00000 0.00003 0.00007 0.00011 3.10040 D52 1.07930 0.00000 0.00010 0.00010 0.00020 1.07949 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.11149 0.00000 0.00001 0.00008 0.00008 2.11158 D55 -2.09988 0.00000 -0.00006 0.00010 0.00003 -2.09984 D56 -2.11149 0.00000 -0.00001 -0.00008 -0.00008 -2.11158 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.07182 0.00000 -0.00007 0.00002 -0.00005 2.07176 D59 2.09988 0.00000 0.00006 -0.00010 -0.00003 2.09984 D60 -2.07182 0.00000 0.00007 -0.00002 0.00005 -2.07176 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.13353 -0.00001 0.00005 -0.00021 -0.00016 2.13336 D64 -2.10803 0.00001 0.00020 0.00015 0.00035 -2.10768 D65 -2.13353 0.00001 -0.00005 0.00021 0.00016 -2.13336 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.04163 0.00002 0.00015 0.00036 0.00051 2.04214 D68 2.10803 -0.00001 -0.00020 -0.00015 -0.00035 2.10768 D69 -2.04163 -0.00002 -0.00015 -0.00036 -0.00051 -2.04214 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.04592 -0.00001 -0.00026 -0.00060 -0.00085 -1.04678 D72 2.09124 0.00000 -0.00024 -0.00043 -0.00067 2.09057 D73 1.05962 -0.00003 -0.00042 -0.00095 -0.00137 1.05825 D74 -2.08640 -0.00002 -0.00040 -0.00078 -0.00118 -2.08759 D75 -3.12235 -0.00001 -0.00017 -0.00059 -0.00076 -3.12311 D76 0.01482 0.00000 -0.00015 -0.00043 -0.00058 0.01424 D77 1.04592 0.00001 0.00026 0.00060 0.00085 1.04678 D78 -2.09124 0.00000 0.00024 0.00043 0.00067 -2.09057 D79 3.12235 0.00001 0.00017 0.00059 0.00076 3.12311 D80 -0.01482 0.00000 0.00015 0.00043 0.00058 -0.01424 D81 -1.05962 0.00003 0.00042 0.00095 0.00137 -1.05825 D82 2.08640 0.00002 0.00040 0.00078 0.00118 2.08759 D83 -0.02548 0.00000 0.00026 0.00073 0.00099 -0.02449 D84 3.11205 0.00001 0.00028 0.00089 0.00116 3.11321 D85 0.02548 0.00000 -0.00026 -0.00073 -0.00099 0.02449 D86 -3.11205 -0.00001 -0.00028 -0.00089 -0.00116 -3.11321 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001723 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-2.203051D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5131 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3392 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5554 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0927 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5591 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.5131 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5554 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0927 -DE/DX = 0.0 ! ! R10 R(3,15) 1.5591 -DE/DX = 0.0001 ! ! R11 R(4,6) 1.0862 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0968 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0942 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5568 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0968 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0942 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0959 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5395 -DE/DX = 0.0 ! ! R19 R(15,19) 1.5211 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0959 -DE/DX = 0.0 ! ! R21 R(17,20) 1.5211 -DE/DX = 0.0 ! ! R22 R(19,21) 1.1976 -DE/DX = 0.0 ! ! R23 R(19,23) 1.3902 -DE/DX = 0.0 ! ! R24 R(20,22) 1.1976 -DE/DX = 0.0 ! ! R25 R(20,23) 1.3902 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.5037 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4001 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.096 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.1089 -DE/DX = 0.0 ! ! A5 A(1,2,14) 112.6392 -DE/DX = 0.0 ! ! A6 A(1,2,17) 108.2606 -DE/DX = 0.0 ! ! A7 A(7,2,14) 111.5011 -DE/DX = 0.0 ! ! A8 A(7,2,17) 106.3878 -DE/DX = 0.0 ! ! A9 A(14,2,17) 109.6984 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.1089 -DE/DX = 0.0 ! ! A11 A(4,3,13) 112.6392 -DE/DX = 0.0 ! ! A12 A(4,3,15) 108.2606 -DE/DX = 0.0 ! ! A13 A(10,3,13) 111.5011 -DE/DX = 0.0 ! ! A14 A(10,3,15) 106.3878 -DE/DX = 0.0 ! ! A15 A(13,3,15) 109.6984 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.5037 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.096 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.4001 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.5027 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.0244 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.4833 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.9694 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.9589 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.8493 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.4833 -DE/DX = 0.0 ! ! A26 A(3,10,11) 109.5027 -DE/DX = 0.0 ! ! A27 A(3,10,12) 109.0244 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.9589 -DE/DX = 0.0 ! ! A29 A(7,10,12) 110.8493 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.9694 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.3052 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.772 -DE/DX = 0.0 ! ! A33 A(3,15,19) 112.4651 -DE/DX = 0.0 ! ! A34 A(16,15,17) 112.9278 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.9118 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.4274 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.772 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.3052 -DE/DX = 0.0 ! ! A39 A(2,17,20) 112.4651 -DE/DX = 0.0 ! ! A40 A(15,17,18) 112.9278 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.4274 -DE/DX = 0.0 ! ! A42 A(18,17,20) 107.9118 -DE/DX = 0.0 ! ! A43 A(15,19,21) 128.6246 -DE/DX = 0.0 ! ! A44 A(15,19,23) 109.8381 -DE/DX = 0.0 ! ! A45 A(21,19,23) 121.5368 -DE/DX = 0.0 ! ! A46 A(17,20,22) 128.6246 -DE/DX = 0.0 ! ! A47 A(17,20,23) 109.8381 -DE/DX = 0.0 ! ! A48 A(22,20,23) 121.5368 -DE/DX = 0.0 ! ! A49 A(19,23,20) 111.4486 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.6761 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.6681 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 57.189 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.1945 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -1.4612 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -122.9403 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.8667 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.8667 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 176.5084 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -66.7713 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 54.6501 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -59.1516 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 57.5686 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 178.9901 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 60.4173 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 177.1375 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -61.441 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -54.3583 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) -178.7301 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) 61.4362 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 61.6309 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -62.7409 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) 177.4254 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -177.6337 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 57.9945 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) -61.8392 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 57.6761 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -122.1945 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -178.6681 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 1.4612 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -57.189 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 122.9403 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -54.6501 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -176.5084 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 66.7713 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) -178.9901 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 59.1516 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -57.5686 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 61.441 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -60.4173 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -177.1375 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) 178.7301 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 54.3583 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) -61.4362 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 62.7409 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -61.6309 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) -177.4254 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -57.9945 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 177.6337 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) 61.8392 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 120.9797 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.314 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -120.9797 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 118.7063 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.314 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -118.7063 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 122.2421 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) -120.7811 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -122.2421 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 116.9767 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) 120.7811 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -116.9767 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) -59.9271 -DE/DX = 0.0 ! ! D72 D(3,15,19,23) 119.8192 -DE/DX = 0.0 ! ! D73 D(16,15,19,21) 60.7116 -DE/DX = 0.0 ! ! D74 D(16,15,19,23) -119.5421 -DE/DX = 0.0 ! ! D75 D(17,15,19,21) -178.8973 -DE/DX = 0.0 ! ! D76 D(17,15,19,23) 0.849 -DE/DX = 0.0 ! ! D77 D(2,17,20,22) 59.9271 -DE/DX = 0.0 ! ! D78 D(2,17,20,23) -119.8192 -DE/DX = 0.0 ! ! D79 D(15,17,20,22) 178.8973 -DE/DX = 0.0 ! ! D80 D(15,17,20,23) -0.849 -DE/DX = 0.0 ! ! D81 D(18,17,20,22) -60.7116 -DE/DX = 0.0 ! ! D82 D(18,17,20,23) 119.5421 -DE/DX = 0.0 ! ! D83 D(15,19,23,20) -1.4601 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) 178.3074 -DE/DX = 0.0 ! ! D85 D(17,20,23,19) 1.4601 -DE/DX = 0.0 ! ! D86 D(22,20,23,19) -178.3074 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466571 0.979609 0.669602 2 6 0 0.092826 1.072132 1.297179 3 6 0 0.092826 1.072132 -1.297179 4 6 0 1.466571 0.979609 -0.669602 5 1 0 2.364189 0.921251 1.278527 6 1 0 2.364189 0.921251 -1.278527 7 6 0 -0.589265 2.370187 0.778397 8 1 0 -1.611814 2.428414 1.170710 9 1 0 -0.047909 3.237705 1.167843 10 6 0 -0.589265 2.370187 -0.778397 11 1 0 -1.611814 2.428414 -1.170710 12 1 0 -0.047909 3.237705 -1.167843 13 1 0 0.126609 1.046363 -2.389039 14 1 0 0.126609 1.046363 2.389039 15 6 0 -0.766341 -0.117236 -0.769755 16 1 0 -1.773698 -0.053838 -1.196699 17 6 0 -0.766341 -0.117236 0.769755 18 1 0 -1.773698 -0.053838 1.196699 19 6 0 -0.181864 -1.469464 -1.148743 20 6 0 -0.181864 -1.469464 1.148743 21 8 0 0.029432 -1.912931 -2.240931 22 8 0 0.029432 -1.912931 2.240931 23 8 0 0.110879 -2.195579 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513140 0.000000 3 C 2.400826 2.594358 0.000000 4 C 1.339203 2.400826 1.513140 0.000000 5 H 1.086238 2.276446 3.437458 2.145770 0.000000 6 H 2.145770 3.437458 2.276446 1.086238 2.557054 7 C 2.484353 1.555419 2.541301 2.873478 3.327528 8 H 3.438983 2.182039 3.291773 3.868106 4.253442 9 H 2.764217 2.173992 3.284181 3.281593 3.346107 10 C 2.873478 2.541301 1.555419 2.484353 3.879852 11 H 3.868106 3.291773 2.182039 3.438983 4.907026 12 H 3.281593 3.284181 2.173992 2.764217 4.143538 13 H 3.339946 3.686463 1.092686 2.180922 4.298076 14 H 2.180922 1.092686 3.686463 3.339946 2.501131 15 C 2.874145 2.534754 1.559147 2.489778 3.882542 16 H 3.879489 3.312272 2.182159 3.441684 4.919314 17 C 2.489778 1.559147 2.534754 2.874145 3.337292 18 H 3.441684 2.182159 3.312272 3.879489 4.252012 19 C 3.467228 3.538036 2.560702 2.990797 4.253180 20 C 2.990797 2.560702 3.538036 3.467228 3.494960 21 O 4.347799 4.629562 3.131340 3.591828 5.086282 22 O 3.591828 3.131340 4.629562 4.347799 3.796037 23 O 3.516829 3.515812 3.515812 3.516829 4.052982 6 7 8 9 10 6 H 0.000000 7 C 3.879852 0.000000 8 H 4.907026 1.096771 0.000000 9 H 4.143538 1.094222 1.760898 0.000000 10 C 3.327528 1.556795 2.201821 2.198524 0.000000 11 H 4.253442 2.201821 2.341419 2.927385 1.096771 12 H 3.346107 2.198524 2.927385 2.335687 1.094222 13 H 2.501131 3.506799 4.195711 4.181369 2.204349 14 H 4.298076 2.204349 2.533083 2.514708 3.506799 15 C 3.337292 2.935201 3.310674 3.940312 2.493733 16 H 4.252012 3.343618 3.434007 4.404959 2.730156 17 C 3.882542 2.493733 2.712181 3.454019 2.935201 18 H 4.919314 2.730156 2.487661 3.716643 3.343618 19 C 3.494960 4.315410 4.755846 5.248043 3.878924 20 C 4.253180 3.878924 4.151950 4.709113 4.315410 21 O 3.796037 5.276763 5.760231 6.176955 4.568029 22 O 5.086282 4.568029 4.763018 5.261801 5.276763 23 O 4.052982 4.684263 5.071444 5.559645 4.684263 11 12 13 14 15 11 H 0.000000 12 H 1.760898 0.000000 13 H 2.533083 2.514708 0.000000 14 H 4.195711 4.181369 4.778078 0.000000 15 C 2.712181 3.454019 2.184812 3.482714 0.000000 16 H 2.487661 3.716643 2.498656 4.204655 1.095933 17 C 3.310674 3.940312 3.482714 2.184812 1.539510 18 H 3.434007 4.404959 4.204655 2.498656 2.210369 19 C 4.151950 4.709113 2.821856 4.352062 1.521106 20 C 4.755846 5.248043 4.352062 2.821856 2.418836 21 O 4.763018 5.261801 2.964591 5.495770 2.454003 22 O 5.760231 6.176955 5.495770 2.964591 3.594719 23 O 5.071444 5.559645 4.027150 4.027150 2.383599 16 17 18 19 20 16 H 0.000000 17 C 2.210369 0.000000 18 H 2.393397 1.095933 0.000000 19 C 2.130782 2.418836 3.168443 0.000000 20 C 3.168443 1.521106 2.130782 2.297487 0.000000 21 O 2.792477 3.594719 4.304045 1.197574 3.425084 22 O 4.304045 2.454003 2.792477 3.425084 1.197574 23 O 3.093667 2.383599 3.093667 1.390163 1.390163 21 22 23 21 O 0.000000 22 O 4.481862 0.000000 23 O 2.260154 2.260154 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470454 0.967225 0.669602 2 6 0 0.096811 1.061270 1.297179 3 6 0 0.096811 1.061270 -1.297179 4 6 0 1.470454 0.967225 -0.669602 5 1 0 2.368007 0.907874 1.278527 6 1 0 2.368007 0.907874 -1.278527 7 6 0 -0.583842 2.360080 0.778397 8 1 0 -1.606326 2.419439 1.170710 9 1 0 -0.041525 3.226998 1.167843 10 6 0 -0.583842 2.360080 -0.778397 11 1 0 -1.606326 2.419439 -1.170710 12 1 0 -0.041525 3.226998 -1.167843 13 1 0 0.130566 1.035463 -2.389039 14 1 0 0.130566 1.035463 2.389039 15 6 0 -0.763671 -0.127146 -0.769755 16 1 0 -1.770958 -0.062632 -1.196699 17 6 0 -0.763671 -0.127146 0.769755 18 1 0 -1.770958 -0.062632 1.196699 19 6 0 -0.180692 -1.480020 -1.148743 20 6 0 -0.180692 -1.480020 1.148743 21 8 0 0.030112 -1.923721 -2.240931 22 8 0 0.030112 -1.923721 2.240931 23 8 0 0.111246 -2.206459 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841835 0.8930532 0.6621835 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21866 -19.15854 -19.15854 -10.33441 -10.33439 Alpha occ. eigenvalues -- -10.22855 -10.22835 -10.21955 -10.21952 -10.20462 Alpha occ. eigenvalues -- -10.20444 -10.20025 -10.19940 -1.13693 -1.07135 Alpha occ. eigenvalues -- -1.03269 -0.89524 -0.79557 -0.78218 -0.76074 Alpha occ. eigenvalues -- -0.68876 -0.63585 -0.63419 -0.61006 -0.57176 Alpha occ. eigenvalues -- -0.54236 -0.51462 -0.50368 -0.48149 -0.46736 Alpha occ. eigenvalues -- -0.46283 -0.43891 -0.43650 -0.43349 -0.42075 Alpha occ. eigenvalues -- -0.41072 -0.40689 -0.39652 -0.37624 -0.37395 Alpha occ. eigenvalues -- -0.34238 -0.33597 -0.32731 -0.31771 -0.30079 Alpha occ. eigenvalues -- -0.27500 -0.26689 Alpha virt. eigenvalues -- -0.02560 -0.00589 -0.00212 0.06354 0.09580 Alpha virt. eigenvalues -- 0.10798 0.12214 0.12775 0.14496 0.14984 Alpha virt. eigenvalues -- 0.15140 0.16188 0.16730 0.17642 0.18464 Alpha virt. eigenvalues -- 0.19495 0.20692 0.21199 0.22586 0.24756 Alpha virt. eigenvalues -- 0.26463 0.26926 0.31849 0.32123 0.34139 Alpha virt. eigenvalues -- 0.37677 0.40316 0.40972 0.43943 0.47278 Alpha virt. eigenvalues -- 0.49225 0.51614 0.54387 0.54931 0.55517 Alpha virt. eigenvalues -- 0.57424 0.59237 0.59729 0.60804 0.61591 Alpha virt. eigenvalues -- 0.61903 0.65360 0.65423 0.65682 0.67675 Alpha virt. eigenvalues -- 0.68376 0.71092 0.72638 0.72684 0.77112 Alpha virt. eigenvalues -- 0.78411 0.79632 0.81198 0.81528 0.83182 Alpha virt. eigenvalues -- 0.83270 0.83637 0.84133 0.85964 0.86014 Alpha virt. eigenvalues -- 0.86837 0.87094 0.90228 0.92204 0.93312 Alpha virt. eigenvalues -- 0.93735 0.95989 0.96654 0.98304 0.99670 Alpha virt. eigenvalues -- 1.00710 1.03832 1.05283 1.08858 1.09464 Alpha virt. eigenvalues -- 1.15499 1.18946 1.19133 1.22727 1.24552 Alpha virt. eigenvalues -- 1.26225 1.33453 1.33838 1.39548 1.40188 Alpha virt. eigenvalues -- 1.42820 1.50637 1.53350 1.54954 1.60571 Alpha virt. eigenvalues -- 1.63225 1.63992 1.67561 1.68950 1.70041 Alpha virt. eigenvalues -- 1.71021 1.71603 1.72607 1.74026 1.74540 Alpha virt. eigenvalues -- 1.76097 1.78014 1.79768 1.80185 1.82498 Alpha virt. eigenvalues -- 1.84847 1.86176 1.87325 1.90041 1.90866 Alpha virt. eigenvalues -- 1.93892 1.96301 1.98084 1.98460 1.98979 Alpha virt. eigenvalues -- 2.01816 2.02791 2.05573 2.08317 2.10846 Alpha virt. eigenvalues -- 2.12823 2.15272 2.22656 2.24263 2.24366 Alpha virt. eigenvalues -- 2.27130 2.27292 2.35806 2.37477 2.40712 Alpha virt. eigenvalues -- 2.42215 2.43184 2.43855 2.46561 2.49505 Alpha virt. eigenvalues -- 2.52518 2.55803 2.61073 2.61478 2.63898 Alpha virt. eigenvalues -- 2.64660 2.68853 2.70884 2.70989 2.73571 Alpha virt. eigenvalues -- 2.74918 2.81117 2.81354 2.85066 2.87281 Alpha virt. eigenvalues -- 2.93675 2.98155 3.00546 3.14358 3.22827 Alpha virt. eigenvalues -- 4.01567 4.08046 4.13595 4.20163 4.28849 Alpha virt. eigenvalues -- 4.37333 4.43854 4.43918 4.54884 4.59464 Alpha virt. eigenvalues -- 4.60451 4.88951 4.94484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953968 0.386705 -0.049126 0.660291 0.370508 -0.044427 2 C 0.386705 4.928493 -0.002042 -0.049126 -0.043099 0.005371 3 C -0.049126 -0.002042 4.928493 0.386705 0.005371 -0.043099 4 C 0.660291 -0.049126 0.386705 4.953968 -0.044427 0.370508 5 H 0.370508 -0.043099 0.005371 -0.044427 0.568232 -0.006344 6 H -0.044427 0.005371 -0.043099 0.370508 -0.006344 0.568232 7 C -0.037964 0.370125 -0.037336 -0.029235 0.003146 -0.000127 8 H 0.004974 -0.034429 0.001056 0.000901 -0.000160 0.000017 9 H -0.003727 -0.030730 0.001292 0.001975 0.000454 -0.000011 10 C -0.029235 -0.037336 0.370125 -0.037964 -0.000127 0.003146 11 H 0.000901 0.001056 -0.034429 0.004974 0.000017 -0.000160 12 H 0.001975 0.001292 -0.030730 -0.003727 -0.000011 0.000454 13 H 0.006277 -0.000124 0.372727 -0.034674 -0.000120 -0.005465 14 H -0.034674 0.372727 -0.000124 0.006277 -0.005465 -0.000120 15 C -0.031772 -0.035876 0.343080 -0.035879 -0.000147 0.003275 16 H 0.000955 0.001755 -0.024772 0.004607 0.000018 -0.000161 17 C -0.035879 0.343080 -0.035876 -0.031772 0.003275 -0.000147 18 H 0.004607 -0.024772 0.001755 0.000955 -0.000161 0.000018 19 C 0.001970 0.000982 -0.026493 -0.000088 -0.000019 0.000830 20 C -0.000088 -0.026493 0.000982 0.001970 0.000830 -0.000019 21 O -0.000037 -0.000019 0.000962 -0.000992 0.000000 -0.000107 22 O -0.000992 0.000962 -0.000019 -0.000037 -0.000107 0.000000 23 O -0.000178 0.000169 0.000169 -0.000178 -0.000021 -0.000021 7 8 9 10 11 12 1 C -0.037964 0.004974 -0.003727 -0.029235 0.000901 0.001975 2 C 0.370125 -0.034429 -0.030730 -0.037336 0.001056 0.001292 3 C -0.037336 0.001056 0.001292 0.370125 -0.034429 -0.030730 4 C -0.029235 0.000901 0.001975 -0.037964 0.004974 -0.003727 5 H 0.003146 -0.000160 0.000454 -0.000127 0.000017 -0.000011 6 H -0.000127 0.000017 -0.000011 0.003146 -0.000160 0.000454 7 C 5.075311 0.362646 0.371599 0.351030 -0.032377 -0.029852 8 H 0.362646 0.597753 -0.035059 -0.032377 -0.008287 0.004098 9 H 0.371599 -0.035059 0.572859 -0.029852 0.004098 -0.009702 10 C 0.351030 -0.032377 -0.029852 5.075311 0.362646 0.371599 11 H -0.032377 -0.008287 0.004098 0.362646 0.597753 -0.035059 12 H -0.029852 0.004098 -0.009702 0.371599 -0.035059 0.572859 13 H 0.004968 -0.000141 -0.000124 -0.034555 -0.001828 -0.002220 14 H -0.034555 -0.001828 -0.002220 0.004968 -0.000141 -0.000124 15 C -0.023833 0.001311 0.000344 -0.041338 -0.005682 0.004846 16 H 0.000271 -0.000438 0.000011 -0.005644 0.004893 0.000042 17 C -0.041338 -0.005682 0.004846 -0.023833 0.001311 0.000344 18 H -0.005644 0.004893 0.000042 0.000271 -0.000438 0.000011 19 C -0.000037 -0.000015 0.000009 0.004051 0.000096 -0.000107 20 C 0.004051 0.000096 -0.000107 -0.000037 -0.000015 0.000009 21 O -0.000004 0.000000 0.000000 0.000058 0.000000 0.000000 22 O 0.000058 0.000000 0.000000 -0.000004 0.000000 0.000000 23 O -0.000095 0.000001 0.000001 -0.000095 0.000001 0.000001 13 14 15 16 17 18 1 C 0.006277 -0.034674 -0.031772 0.000955 -0.035879 0.004607 2 C -0.000124 0.372727 -0.035876 0.001755 0.343080 -0.024772 3 C 0.372727 -0.000124 0.343080 -0.024772 -0.035876 0.001755 4 C -0.034674 0.006277 -0.035879 0.004607 -0.031772 0.000955 5 H -0.000120 -0.005465 -0.000147 0.000018 0.003275 -0.000161 6 H -0.005465 -0.000120 0.003275 -0.000161 -0.000147 0.000018 7 C 0.004968 -0.034555 -0.023833 0.000271 -0.041338 -0.005644 8 H -0.000141 -0.001828 0.001311 -0.000438 -0.005682 0.004893 9 H -0.000124 -0.002220 0.000344 0.000011 0.004846 0.000042 10 C -0.034555 0.004968 -0.041338 -0.005644 -0.023833 0.000271 11 H -0.001828 -0.000141 -0.005682 0.004893 0.001311 -0.000438 12 H -0.002220 -0.000124 0.004846 0.000042 0.000344 0.000011 13 H 0.579121 -0.000001 -0.042517 -0.002315 0.005754 -0.000150 14 H -0.000001 0.579121 0.005754 -0.000150 -0.042517 -0.002315 15 C -0.042517 0.005754 5.434664 0.346869 0.243380 -0.027234 16 H -0.002315 -0.000150 0.346869 0.549624 -0.027234 -0.005477 17 C 0.005754 -0.042517 0.243380 -0.027234 5.434664 0.346869 18 H -0.000150 -0.002315 -0.027234 -0.005477 0.346869 0.549624 19 C -0.002830 -0.000063 0.293275 -0.026204 -0.041773 0.003358 20 C -0.000063 -0.002830 -0.041773 0.003358 0.293275 -0.026204 21 O 0.004519 0.000001 -0.076046 -0.000820 0.003295 -0.000044 22 O 0.000001 0.004519 0.003295 -0.000044 -0.076046 -0.000820 23 O 0.000126 0.000126 -0.092875 0.001666 -0.092875 0.001666 19 20 21 22 23 1 C 0.001970 -0.000088 -0.000037 -0.000992 -0.000178 2 C 0.000982 -0.026493 -0.000019 0.000962 0.000169 3 C -0.026493 0.000982 0.000962 -0.000019 0.000169 4 C -0.000088 0.001970 -0.000992 -0.000037 -0.000178 5 H -0.000019 0.000830 0.000000 -0.000107 -0.000021 6 H 0.000830 -0.000019 -0.000107 0.000000 -0.000021 7 C -0.000037 0.004051 -0.000004 0.000058 -0.000095 8 H -0.000015 0.000096 0.000000 0.000000 0.000001 9 H 0.000009 -0.000107 0.000000 0.000000 0.000001 10 C 0.004051 -0.000037 0.000058 -0.000004 -0.000095 11 H 0.000096 -0.000015 0.000000 0.000000 0.000001 12 H -0.000107 0.000009 0.000000 0.000000 0.000001 13 H -0.002830 -0.000063 0.004519 0.000001 0.000126 14 H -0.000063 -0.002830 0.000001 0.004519 0.000126 15 C 0.293275 -0.041773 -0.076046 0.003295 -0.092875 16 H -0.026204 0.003358 -0.000820 -0.000044 0.001666 17 C -0.041773 0.293275 0.003295 -0.076046 -0.092875 18 H 0.003358 -0.026204 -0.000044 -0.000820 0.001666 19 C 4.354725 -0.018466 0.607672 -0.000100 0.218477 20 C -0.018466 4.354725 -0.000100 0.607672 0.218477 21 O 0.607672 -0.000100 7.962228 -0.000029 -0.065076 22 O -0.000100 0.607672 -0.000029 7.962228 -0.065076 23 O 0.218477 0.218477 -0.065076 -0.065076 8.318607 Mulliken charges: 1 1 C -0.125032 2 C -0.128673 3 C -0.128673 4 C -0.125032 5 H 0.148355 6 H 0.148355 7 C -0.270809 8 H 0.140669 9 H 0.154001 10 C -0.270809 11 H 0.140669 12 H 0.154001 13 H 0.153636 14 H 0.153636 15 C -0.225122 16 H 0.179186 17 C -0.225122 18 H 0.179186 19 C 0.630749 20 C 0.630749 21 O -0.435462 22 O -0.435462 23 O -0.442996 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023323 2 C 0.024963 3 C 0.024963 4 C 0.023323 7 C 0.023861 10 C 0.023861 15 C -0.045936 17 C -0.045936 19 C 0.630749 20 C 0.630749 21 O -0.435462 22 O -0.435462 23 O -0.442996 Electronic spatial extent (au): = 1859.9174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4376 Y= 4.8084 Z= 0.0000 Tot= 5.0188 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.7938 YY= -82.8083 ZZ= -82.7046 XY= 2.1877 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.3084 YY= -4.7060 ZZ= -4.6024 XY= 2.1877 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6231 YYY= 5.9191 ZZZ= 0.0000 XYY= -5.4740 XXY= -7.8104 XXZ= 0.0000 XZZ= 0.5002 YZZ= 23.7196 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.8633 YYYY= -1266.9468 ZZZZ= -841.5702 XXXY= 1.3085 XXXZ= 0.0000 YYYX= 8.4171 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -262.3663 XXZZ= -174.9640 YYZZ= -381.7408 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.8419 N-N= 8.301499698513D+02 E-N=-3.087596615855D+03 KE= 6.072020711841D+02 Symmetry A' KE= 3.420334380199D+02 Symmetry A" KE= 2.651686331643D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RB3LYP|6-31G(d)|C10H10O3|XO213|27- Nov-2015|0||# opt freq b3lyp/6-31g(d) geom=connectivity genchk||Title Card Required||0,1|C,1.4665713881,0.9796085272,0.6696015829|C,0.092825 5128,1.0721322785,1.2971791059|C,0.0928255128,1.0721322788,-1.29717910 57|C,1.4665713881,0.9796085274,-0.6696015827|H,2.3641893429,0.92125065 94,1.2785268572|H,2.3641893429,0.9212506597,-1.278526857|C,-0.58926531 14,2.3701871004,0.7783973674|H,-1.6118144492,2.4284142795,1.1707095625 |H,-0.0479086226,3.2377051658,1.1678433058|C,-0.5892653114,2.370187100 5,-0.7783973669|H,-1.6118144492,2.4284142797,-1.170709562|H,-0.0479086 226,3.237705166,-1.1678433052|H,0.1266087299,1.0463628189,-2.389038965 6|H,0.1266087299,1.0463628185,2.3890389658|C,-0.7663405315,-0.11723606 61,-0.7697550008|H,-1.7736983641,-0.0538377843,-1.1966986969|C,-0.7663 405315,-0.1172360662,0.7697550008|H,-1.7736983641,-0.0538377845,1.1966 986969|C,-0.1818638408,-1.4694635162,-1.1487434908|C,-0.1818638408,-1. 4694635164,1.1487434905|O,0.0294315427,-1.9129306472,-2.2409311548|O,0 .0294315427,-1.9129306477,2.2409311545|O,0.1108786338,-2.1955789127,-0 .0000000002||Version=EM64W-G09RevD.01|State=1-A'|HF=-612.7582899|RMSD= 4.741e-009|RMSF=4.906e-005|Dipole=-0.5677071,1.8911567,0.|Quadrupole=6 .9169895,-3.4952056,-3.4217839,1.6380038,0.,0.|PG=CS [SG(O1),X(C10H10O 2)]||@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 3 minutes 46.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 16:13:31 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\endo_product_6-31Gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4665713881,0.9796085272,0.6696015829 C,0,0.0928255128,1.0721322785,1.2971791059 C,0,0.0928255128,1.0721322788,-1.2971791057 C,0,1.4665713881,0.9796085274,-0.6696015827 H,0,2.3641893429,0.9212506594,1.2785268572 H,0,2.3641893429,0.9212506597,-1.278526857 C,0,-0.5892653114,2.3701871004,0.7783973674 H,0,-1.6118144492,2.4284142795,1.1707095625 H,0,-0.0479086226,3.2377051658,1.1678433058 C,0,-0.5892653114,2.3701871005,-0.7783973669 H,0,-1.6118144492,2.4284142797,-1.170709562 H,0,-0.0479086226,3.237705166,-1.1678433052 H,0,0.1266087299,1.0463628189,-2.3890389656 H,0,0.1266087299,1.0463628185,2.3890389658 C,0,-0.7663405315,-0.1172360661,-0.7697550008 H,0,-1.7736983641,-0.0538377843,-1.1966986969 C,0,-0.7663405315,-0.1172360662,0.7697550008 H,0,-1.7736983641,-0.0538377845,1.1966986969 C,0,-0.1818638408,-1.4694635162,-1.1487434908 C,0,-0.1818638408,-1.4694635164,1.1487434905 O,0,0.0294315427,-1.9129306472,-2.2409311548 O,0,0.0294315427,-1.9129306477,2.2409311545 O,0,0.1108786338,-2.1955789127,-0.0000000002 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5131 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3392 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0862 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5554 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0927 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.5591 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5131 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5554 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0927 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.5591 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0862 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0968 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0942 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5568 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0968 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0942 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0959 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5395 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.5211 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0959 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.5211 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.1976 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.3902 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.1976 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.3902 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.5037 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.4001 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.096 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.1089 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 112.6392 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 108.2606 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 111.5011 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 106.3878 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 109.6984 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 108.1089 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 112.6392 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 108.2606 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 111.5011 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 106.3878 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 109.6984 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.5037 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.096 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.4001 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.5027 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.0244 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.4833 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.9694 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.9589 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.8493 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.4833 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 109.5027 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 109.0244 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.9589 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 110.8493 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 106.9694 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.3052 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 109.772 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 112.4651 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 112.9278 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 107.9118 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 104.4274 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 109.772 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 109.3052 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 112.4651 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 112.9278 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 104.4274 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 107.9118 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 128.6246 calculate D2E/DX2 analytically ! ! A44 A(15,19,23) 109.8381 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 121.5368 calculate D2E/DX2 analytically ! ! A46 A(17,20,22) 128.6246 calculate D2E/DX2 analytically ! ! A47 A(17,20,23) 109.8381 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 121.5368 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 111.4486 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.6761 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 178.6681 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 57.189 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 122.1945 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -1.4612 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -122.9403 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.8667 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.8667 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 176.5084 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -66.7713 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 54.6501 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -59.1516 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 57.5686 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 178.9901 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 60.4173 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 177.1375 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -61.441 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -54.3583 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) -178.7301 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) 61.4362 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 61.6309 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -62.7409 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) 177.4254 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -177.6337 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 57.9945 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) -61.8392 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 57.6761 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -122.1945 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -178.6681 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 1.4612 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -57.189 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 122.9403 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -54.6501 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -176.5084 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 66.7713 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) -178.9901 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 59.1516 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -57.5686 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 61.441 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -60.4173 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -177.1375 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) 178.7301 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 54.3583 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) -61.4362 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 62.7409 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -61.6309 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) -177.4254 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -57.9945 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 177.6337 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) 61.8392 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 120.9797 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -120.314 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -120.9797 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 0.0 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 118.7063 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 120.314 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -118.7063 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 0.0 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 122.2421 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) -120.7811 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -122.2421 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 116.9767 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) 120.7811 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -116.9767 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 0.0 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,21) -59.9271 calculate D2E/DX2 analytically ! ! D72 D(3,15,19,23) 119.8192 calculate D2E/DX2 analytically ! ! D73 D(16,15,19,21) 60.7116 calculate D2E/DX2 analytically ! ! D74 D(16,15,19,23) -119.5421 calculate D2E/DX2 analytically ! ! D75 D(17,15,19,21) -178.8973 calculate D2E/DX2 analytically ! ! D76 D(17,15,19,23) 0.849 calculate D2E/DX2 analytically ! ! D77 D(2,17,20,22) 59.9271 calculate D2E/DX2 analytically ! ! D78 D(2,17,20,23) -119.8192 calculate D2E/DX2 analytically ! ! D79 D(15,17,20,22) 178.8973 calculate D2E/DX2 analytically ! ! D80 D(15,17,20,23) -0.849 calculate D2E/DX2 analytically ! ! D81 D(18,17,20,22) -60.7116 calculate D2E/DX2 analytically ! ! D82 D(18,17,20,23) 119.5421 calculate D2E/DX2 analytically ! ! D83 D(15,19,23,20) -1.4601 calculate D2E/DX2 analytically ! ! D84 D(21,19,23,20) 178.3074 calculate D2E/DX2 analytically ! ! D85 D(17,20,23,19) 1.4601 calculate D2E/DX2 analytically ! ! D86 D(22,20,23,19) -178.3074 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 1.466571 0.979609 0.669602 2 6 0 0.092826 1.072132 1.297179 3 6 0 0.092826 1.072132 -1.297179 4 6 0 1.466571 0.979609 -0.669602 5 1 0 2.364189 0.921251 1.278527 6 1 0 2.364189 0.921251 -1.278527 7 6 0 -0.589265 2.370187 0.778397 8 1 0 -1.611814 2.428414 1.170710 9 1 0 -0.047909 3.237705 1.167843 10 6 0 -0.589265 2.370187 -0.778397 11 1 0 -1.611814 2.428414 -1.170710 12 1 0 -0.047909 3.237705 -1.167843 13 1 0 0.126609 1.046363 -2.389039 14 1 0 0.126609 1.046363 2.389039 15 6 0 -0.766341 -0.117236 -0.769755 16 1 0 -1.773698 -0.053838 -1.196699 17 6 0 -0.766341 -0.117236 0.769755 18 1 0 -1.773698 -0.053838 1.196699 19 6 0 -0.181864 -1.469464 -1.148743 20 6 0 -0.181864 -1.469464 1.148743 21 8 0 0.029432 -1.912931 -2.240931 22 8 0 0.029432 -1.912931 2.240931 23 8 0 0.110879 -2.195579 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513140 0.000000 3 C 2.400826 2.594358 0.000000 4 C 1.339203 2.400826 1.513140 0.000000 5 H 1.086238 2.276446 3.437458 2.145770 0.000000 6 H 2.145770 3.437458 2.276446 1.086238 2.557054 7 C 2.484353 1.555419 2.541301 2.873478 3.327528 8 H 3.438983 2.182039 3.291773 3.868106 4.253442 9 H 2.764217 2.173992 3.284181 3.281593 3.346107 10 C 2.873478 2.541301 1.555419 2.484353 3.879852 11 H 3.868106 3.291773 2.182039 3.438983 4.907026 12 H 3.281593 3.284181 2.173992 2.764217 4.143538 13 H 3.339946 3.686463 1.092686 2.180922 4.298076 14 H 2.180922 1.092686 3.686463 3.339946 2.501131 15 C 2.874145 2.534754 1.559147 2.489778 3.882542 16 H 3.879489 3.312272 2.182159 3.441684 4.919314 17 C 2.489778 1.559147 2.534754 2.874145 3.337292 18 H 3.441684 2.182159 3.312272 3.879489 4.252012 19 C 3.467228 3.538036 2.560702 2.990797 4.253180 20 C 2.990797 2.560702 3.538036 3.467228 3.494960 21 O 4.347799 4.629562 3.131340 3.591828 5.086282 22 O 3.591828 3.131340 4.629562 4.347799 3.796037 23 O 3.516829 3.515812 3.515812 3.516829 4.052982 6 7 8 9 10 6 H 0.000000 7 C 3.879852 0.000000 8 H 4.907026 1.096771 0.000000 9 H 4.143538 1.094222 1.760898 0.000000 10 C 3.327528 1.556795 2.201821 2.198524 0.000000 11 H 4.253442 2.201821 2.341419 2.927385 1.096771 12 H 3.346107 2.198524 2.927385 2.335687 1.094222 13 H 2.501131 3.506799 4.195711 4.181369 2.204349 14 H 4.298076 2.204349 2.533083 2.514708 3.506799 15 C 3.337292 2.935201 3.310674 3.940312 2.493733 16 H 4.252012 3.343618 3.434007 4.404959 2.730156 17 C 3.882542 2.493733 2.712181 3.454019 2.935201 18 H 4.919314 2.730156 2.487661 3.716643 3.343618 19 C 3.494960 4.315410 4.755846 5.248043 3.878924 20 C 4.253180 3.878924 4.151950 4.709113 4.315410 21 O 3.796037 5.276763 5.760231 6.176955 4.568029 22 O 5.086282 4.568029 4.763018 5.261801 5.276763 23 O 4.052982 4.684263 5.071444 5.559645 4.684263 11 12 13 14 15 11 H 0.000000 12 H 1.760898 0.000000 13 H 2.533083 2.514708 0.000000 14 H 4.195711 4.181369 4.778078 0.000000 15 C 2.712181 3.454019 2.184812 3.482714 0.000000 16 H 2.487661 3.716643 2.498656 4.204655 1.095933 17 C 3.310674 3.940312 3.482714 2.184812 1.539510 18 H 3.434007 4.404959 4.204655 2.498656 2.210369 19 C 4.151950 4.709113 2.821856 4.352062 1.521106 20 C 4.755846 5.248043 4.352062 2.821856 2.418836 21 O 4.763018 5.261801 2.964591 5.495770 2.454003 22 O 5.760231 6.176955 5.495770 2.964591 3.594719 23 O 5.071444 5.559645 4.027150 4.027150 2.383599 16 17 18 19 20 16 H 0.000000 17 C 2.210369 0.000000 18 H 2.393397 1.095933 0.000000 19 C 2.130782 2.418836 3.168443 0.000000 20 C 3.168443 1.521106 2.130782 2.297487 0.000000 21 O 2.792477 3.594719 4.304045 1.197574 3.425084 22 O 4.304045 2.454003 2.792477 3.425084 1.197574 23 O 3.093667 2.383599 3.093667 1.390163 1.390163 21 22 23 21 O 0.000000 22 O 4.481862 0.000000 23 O 2.260154 2.260154 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470454 0.967225 0.669602 2 6 0 0.096811 1.061270 1.297179 3 6 0 0.096811 1.061270 -1.297179 4 6 0 1.470454 0.967225 -0.669602 5 1 0 2.368007 0.907874 1.278527 6 1 0 2.368007 0.907874 -1.278527 7 6 0 -0.583842 2.360080 0.778397 8 1 0 -1.606326 2.419439 1.170710 9 1 0 -0.041525 3.226998 1.167843 10 6 0 -0.583842 2.360080 -0.778397 11 1 0 -1.606326 2.419439 -1.170710 12 1 0 -0.041525 3.226998 -1.167843 13 1 0 0.130566 1.035463 -2.389039 14 1 0 0.130566 1.035463 2.389039 15 6 0 -0.763671 -0.127146 -0.769755 16 1 0 -1.770958 -0.062632 -1.196699 17 6 0 -0.763671 -0.127146 0.769755 18 1 0 -1.770958 -0.062632 1.196699 19 6 0 -0.180692 -1.480020 -1.148743 20 6 0 -0.180692 -1.480020 1.148743 21 8 0 0.030112 -1.923721 -2.240931 22 8 0 0.030112 -1.923721 2.240931 23 8 0 0.111246 -2.206459 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841835 0.8930532 0.6621835 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1499698513 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.97D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\endo_product_6-31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.758289929 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 2.02D-14 2.56D-09 XBig12= 1.10D+02 5.12D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.02D-14 2.56D-09 XBig12= 3.04D+01 1.33D+00. 39 vectors produced by pass 2 Test12= 2.02D-14 2.56D-09 XBig12= 1.16D+00 2.08D-01. 39 vectors produced by pass 3 Test12= 2.02D-14 2.56D-09 XBig12= 1.23D-02 2.09D-02. 39 vectors produced by pass 4 Test12= 2.02D-14 2.56D-09 XBig12= 9.92D-05 1.66D-03. 39 vectors produced by pass 5 Test12= 2.02D-14 2.56D-09 XBig12= 2.78D-07 5.36D-05. 22 vectors produced by pass 6 Test12= 2.02D-14 2.56D-09 XBig12= 3.62D-10 1.84D-06. 3 vectors produced by pass 7 Test12= 2.02D-14 2.56D-09 XBig12= 4.61D-13 9.13D-08. 1 vectors produced by pass 8 Test12= 2.02D-14 2.56D-09 XBig12= 9.45D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.69D-14 Solved reduced A of dimension 260 with 39 vectors. Isotropic polarizability for W= 0.000000 95.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21866 -19.15854 -19.15854 -10.33441 -10.33439 Alpha occ. eigenvalues -- -10.22855 -10.22835 -10.21955 -10.21952 -10.20462 Alpha occ. eigenvalues -- -10.20444 -10.20025 -10.19940 -1.13693 -1.07135 Alpha occ. eigenvalues -- -1.03269 -0.89524 -0.79557 -0.78218 -0.76074 Alpha occ. eigenvalues -- -0.68876 -0.63585 -0.63419 -0.61006 -0.57176 Alpha occ. eigenvalues -- -0.54236 -0.51462 -0.50368 -0.48149 -0.46736 Alpha occ. eigenvalues -- -0.46283 -0.43891 -0.43650 -0.43349 -0.42075 Alpha occ. eigenvalues -- -0.41072 -0.40689 -0.39652 -0.37624 -0.37395 Alpha occ. eigenvalues -- -0.34238 -0.33597 -0.32731 -0.31771 -0.30079 Alpha occ. eigenvalues -- -0.27500 -0.26689 Alpha virt. eigenvalues -- -0.02560 -0.00589 -0.00212 0.06354 0.09580 Alpha virt. eigenvalues -- 0.10798 0.12214 0.12775 0.14496 0.14984 Alpha virt. eigenvalues -- 0.15140 0.16188 0.16730 0.17642 0.18464 Alpha virt. eigenvalues -- 0.19495 0.20692 0.21199 0.22586 0.24756 Alpha virt. eigenvalues -- 0.26462 0.26926 0.31849 0.32123 0.34139 Alpha virt. eigenvalues -- 0.37677 0.40316 0.40972 0.43943 0.47278 Alpha virt. eigenvalues -- 0.49225 0.51614 0.54387 0.54931 0.55517 Alpha virt. eigenvalues -- 0.57424 0.59237 0.59729 0.60804 0.61591 Alpha virt. eigenvalues -- 0.61903 0.65360 0.65423 0.65682 0.67675 Alpha virt. eigenvalues -- 0.68376 0.71092 0.72638 0.72684 0.77112 Alpha virt. eigenvalues -- 0.78411 0.79632 0.81198 0.81528 0.83182 Alpha virt. eigenvalues -- 0.83270 0.83637 0.84133 0.85964 0.86014 Alpha virt. eigenvalues -- 0.86837 0.87094 0.90228 0.92204 0.93312 Alpha virt. eigenvalues -- 0.93735 0.95989 0.96654 0.98304 0.99670 Alpha virt. eigenvalues -- 1.00710 1.03832 1.05283 1.08858 1.09464 Alpha virt. eigenvalues -- 1.15499 1.18946 1.19133 1.22727 1.24552 Alpha virt. eigenvalues -- 1.26225 1.33453 1.33838 1.39548 1.40188 Alpha virt. eigenvalues -- 1.42820 1.50637 1.53350 1.54954 1.60571 Alpha virt. eigenvalues -- 1.63225 1.63992 1.67561 1.68950 1.70041 Alpha virt. eigenvalues -- 1.71021 1.71603 1.72607 1.74026 1.74540 Alpha virt. eigenvalues -- 1.76097 1.78014 1.79768 1.80185 1.82498 Alpha virt. eigenvalues -- 1.84847 1.86176 1.87325 1.90041 1.90866 Alpha virt. eigenvalues -- 1.93892 1.96301 1.98084 1.98460 1.98979 Alpha virt. eigenvalues -- 2.01816 2.02791 2.05573 2.08317 2.10846 Alpha virt. eigenvalues -- 2.12823 2.15272 2.22656 2.24263 2.24366 Alpha virt. eigenvalues -- 2.27130 2.27292 2.35806 2.37477 2.40712 Alpha virt. eigenvalues -- 2.42215 2.43184 2.43855 2.46561 2.49505 Alpha virt. eigenvalues -- 2.52518 2.55803 2.61073 2.61478 2.63898 Alpha virt. eigenvalues -- 2.64660 2.68853 2.70884 2.70989 2.73571 Alpha virt. eigenvalues -- 2.74918 2.81117 2.81354 2.85066 2.87281 Alpha virt. eigenvalues -- 2.93675 2.98155 3.00546 3.14358 3.22827 Alpha virt. eigenvalues -- 4.01567 4.08046 4.13595 4.20163 4.28849 Alpha virt. eigenvalues -- 4.37333 4.43854 4.43918 4.54884 4.59464 Alpha virt. eigenvalues -- 4.60451 4.88951 4.94484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953968 0.386705 -0.049126 0.660291 0.370508 -0.044427 2 C 0.386705 4.928493 -0.002042 -0.049126 -0.043099 0.005371 3 C -0.049126 -0.002042 4.928493 0.386705 0.005371 -0.043099 4 C 0.660291 -0.049126 0.386705 4.953968 -0.044427 0.370508 5 H 0.370508 -0.043099 0.005371 -0.044427 0.568232 -0.006344 6 H -0.044427 0.005371 -0.043099 0.370508 -0.006344 0.568232 7 C -0.037964 0.370125 -0.037336 -0.029235 0.003146 -0.000127 8 H 0.004974 -0.034429 0.001056 0.000901 -0.000160 0.000017 9 H -0.003727 -0.030730 0.001292 0.001975 0.000454 -0.000011 10 C -0.029235 -0.037336 0.370125 -0.037964 -0.000127 0.003146 11 H 0.000901 0.001056 -0.034429 0.004974 0.000017 -0.000160 12 H 0.001975 0.001292 -0.030730 -0.003727 -0.000011 0.000454 13 H 0.006277 -0.000124 0.372727 -0.034674 -0.000120 -0.005465 14 H -0.034674 0.372727 -0.000124 0.006277 -0.005465 -0.000120 15 C -0.031772 -0.035876 0.343080 -0.035879 -0.000147 0.003275 16 H 0.000955 0.001755 -0.024772 0.004607 0.000018 -0.000161 17 C -0.035879 0.343080 -0.035876 -0.031772 0.003275 -0.000147 18 H 0.004607 -0.024772 0.001755 0.000955 -0.000161 0.000018 19 C 0.001970 0.000982 -0.026493 -0.000088 -0.000019 0.000830 20 C -0.000088 -0.026493 0.000982 0.001970 0.000830 -0.000019 21 O -0.000037 -0.000019 0.000962 -0.000992 0.000000 -0.000107 22 O -0.000992 0.000962 -0.000019 -0.000037 -0.000107 0.000000 23 O -0.000178 0.000169 0.000169 -0.000178 -0.000021 -0.000021 7 8 9 10 11 12 1 C -0.037964 0.004974 -0.003727 -0.029235 0.000901 0.001975 2 C 0.370125 -0.034429 -0.030730 -0.037336 0.001056 0.001292 3 C -0.037336 0.001056 0.001292 0.370125 -0.034429 -0.030730 4 C -0.029235 0.000901 0.001975 -0.037964 0.004974 -0.003727 5 H 0.003146 -0.000160 0.000454 -0.000127 0.000017 -0.000011 6 H -0.000127 0.000017 -0.000011 0.003146 -0.000160 0.000454 7 C 5.075310 0.362646 0.371599 0.351030 -0.032377 -0.029852 8 H 0.362646 0.597753 -0.035059 -0.032377 -0.008287 0.004098 9 H 0.371599 -0.035059 0.572859 -0.029852 0.004098 -0.009702 10 C 0.351030 -0.032377 -0.029852 5.075310 0.362646 0.371599 11 H -0.032377 -0.008287 0.004098 0.362646 0.597753 -0.035059 12 H -0.029852 0.004098 -0.009702 0.371599 -0.035059 0.572859 13 H 0.004968 -0.000141 -0.000124 -0.034555 -0.001828 -0.002220 14 H -0.034555 -0.001828 -0.002220 0.004968 -0.000141 -0.000124 15 C -0.023833 0.001311 0.000344 -0.041338 -0.005682 0.004846 16 H 0.000271 -0.000438 0.000011 -0.005644 0.004893 0.000042 17 C -0.041338 -0.005682 0.004846 -0.023833 0.001311 0.000344 18 H -0.005644 0.004893 0.000042 0.000271 -0.000438 0.000011 19 C -0.000037 -0.000015 0.000009 0.004051 0.000096 -0.000107 20 C 0.004051 0.000096 -0.000107 -0.000037 -0.000015 0.000009 21 O -0.000004 0.000000 0.000000 0.000058 0.000000 0.000000 22 O 0.000058 0.000000 0.000000 -0.000004 0.000000 0.000000 23 O -0.000095 0.000001 0.000001 -0.000095 0.000001 0.000001 13 14 15 16 17 18 1 C 0.006277 -0.034674 -0.031772 0.000955 -0.035879 0.004607 2 C -0.000124 0.372727 -0.035876 0.001755 0.343080 -0.024772 3 C 0.372727 -0.000124 0.343080 -0.024772 -0.035876 0.001755 4 C -0.034674 0.006277 -0.035879 0.004607 -0.031772 0.000955 5 H -0.000120 -0.005465 -0.000147 0.000018 0.003275 -0.000161 6 H -0.005465 -0.000120 0.003275 -0.000161 -0.000147 0.000018 7 C 0.004968 -0.034555 -0.023833 0.000271 -0.041338 -0.005644 8 H -0.000141 -0.001828 0.001311 -0.000438 -0.005682 0.004893 9 H -0.000124 -0.002220 0.000344 0.000011 0.004846 0.000042 10 C -0.034555 0.004968 -0.041338 -0.005644 -0.023833 0.000271 11 H -0.001828 -0.000141 -0.005682 0.004893 0.001311 -0.000438 12 H -0.002220 -0.000124 0.004846 0.000042 0.000344 0.000011 13 H 0.579121 -0.000001 -0.042517 -0.002315 0.005754 -0.000150 14 H -0.000001 0.579121 0.005754 -0.000150 -0.042517 -0.002315 15 C -0.042517 0.005754 5.434664 0.346869 0.243380 -0.027234 16 H -0.002315 -0.000150 0.346869 0.549624 -0.027234 -0.005477 17 C 0.005754 -0.042517 0.243380 -0.027234 5.434664 0.346869 18 H -0.000150 -0.002315 -0.027234 -0.005477 0.346869 0.549624 19 C -0.002830 -0.000063 0.293275 -0.026204 -0.041773 0.003358 20 C -0.000063 -0.002830 -0.041773 0.003358 0.293275 -0.026204 21 O 0.004519 0.000001 -0.076046 -0.000820 0.003295 -0.000044 22 O 0.000001 0.004519 0.003295 -0.000044 -0.076046 -0.000820 23 O 0.000126 0.000126 -0.092875 0.001666 -0.092875 0.001666 19 20 21 22 23 1 C 0.001970 -0.000088 -0.000037 -0.000992 -0.000178 2 C 0.000982 -0.026493 -0.000019 0.000962 0.000169 3 C -0.026493 0.000982 0.000962 -0.000019 0.000169 4 C -0.000088 0.001970 -0.000992 -0.000037 -0.000178 5 H -0.000019 0.000830 0.000000 -0.000107 -0.000021 6 H 0.000830 -0.000019 -0.000107 0.000000 -0.000021 7 C -0.000037 0.004051 -0.000004 0.000058 -0.000095 8 H -0.000015 0.000096 0.000000 0.000000 0.000001 9 H 0.000009 -0.000107 0.000000 0.000000 0.000001 10 C 0.004051 -0.000037 0.000058 -0.000004 -0.000095 11 H 0.000096 -0.000015 0.000000 0.000000 0.000001 12 H -0.000107 0.000009 0.000000 0.000000 0.000001 13 H -0.002830 -0.000063 0.004519 0.000001 0.000126 14 H -0.000063 -0.002830 0.000001 0.004519 0.000126 15 C 0.293275 -0.041773 -0.076046 0.003295 -0.092875 16 H -0.026204 0.003358 -0.000820 -0.000044 0.001666 17 C -0.041773 0.293275 0.003295 -0.076046 -0.092875 18 H 0.003358 -0.026204 -0.000044 -0.000820 0.001666 19 C 4.354726 -0.018466 0.607672 -0.000100 0.218477 20 C -0.018466 4.354726 -0.000100 0.607672 0.218477 21 O 0.607672 -0.000100 7.962228 -0.000029 -0.065076 22 O -0.000100 0.607672 -0.000029 7.962228 -0.065076 23 O 0.218477 0.218477 -0.065076 -0.065076 8.318607 Mulliken charges: 1 1 C -0.125032 2 C -0.128673 3 C -0.128673 4 C -0.125032 5 H 0.148355 6 H 0.148355 7 C -0.270809 8 H 0.140669 9 H 0.154001 10 C -0.270809 11 H 0.140669 12 H 0.154001 13 H 0.153636 14 H 0.153636 15 C -0.225122 16 H 0.179186 17 C -0.225122 18 H 0.179186 19 C 0.630749 20 C 0.630749 21 O -0.435462 22 O -0.435462 23 O -0.442996 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023323 2 C 0.024963 3 C 0.024963 4 C 0.023323 7 C 0.023861 10 C 0.023861 15 C -0.045936 17 C -0.045936 19 C 0.630749 20 C 0.630749 21 O -0.435462 22 O -0.435462 23 O -0.442996 APT charges: 1 1 C -0.044329 2 C 0.127441 3 C 0.127441 4 C -0.044329 5 H 0.027261 6 H 0.027261 7 C 0.092546 8 H -0.039163 9 H -0.036128 10 C 0.092546 11 H -0.039163 12 H -0.036128 13 H -0.024474 14 H -0.024474 15 C -0.075024 16 H -0.007515 17 C -0.075024 18 H -0.007515 19 C 1.114170 20 C 1.114170 21 O -0.695274 22 O -0.695274 23 O -0.879023 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017067 2 C 0.102967 3 C 0.102967 4 C -0.017067 7 C 0.017255 10 C 0.017255 15 C -0.082539 17 C -0.082539 19 C 1.114170 20 C 1.114170 21 O -0.695274 22 O -0.695274 23 O -0.879023 Electronic spatial extent (au): = 1859.9174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4376 Y= 4.8084 Z= 0.0000 Tot= 5.0188 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.7938 YY= -82.8083 ZZ= -82.7046 XY= 2.1877 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.3084 YY= -4.7060 ZZ= -4.6024 XY= 2.1877 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6231 YYY= 5.9191 ZZZ= 0.0000 XYY= -5.4740 XXY= -7.8104 XXZ= 0.0000 XZZ= 0.5002 YZZ= 23.7196 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.8633 YYYY= -1266.9468 ZZZZ= -841.5702 XXXY= 1.3085 XXXZ= 0.0000 YYYX= 8.4172 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -262.3663 XXZZ= -174.9640 YYZZ= -381.7408 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.8419 N-N= 8.301499698513D+02 E-N=-3.087596619066D+03 KE= 6.072020720961D+02 Symmetry A' KE= 3.420334385532D+02 Symmetry A" KE= 2.651686335429D+02 Exact polarizability: 82.901 -3.091 93.818 0.000 0.000 111.003 Approx polarizability: 126.749 -5.127 127.907 0.000 0.000 190.688 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -19.9011 -11.7563 -0.0002 0.0002 0.0008 10.0500 Low frequencies --- 56.8403 139.6303 157.2388 Diagonal vibrational polarizability: 8.0590966 12.2628469 18.1153266 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 -- 56.7884 139.6182 157.2388 Red. masses -- 5.2163 13.2575 5.9187 Frc consts -- 0.0099 0.1523 0.0862 IR Inten -- 0.1894 5.1016 1.8287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.19 0.06 0.14 0.00 0.10 0.25 0.00 2 6 -0.13 0.04 0.04 0.06 0.03 0.00 0.09 0.06 0.00 3 6 0.13 -0.04 0.04 0.06 0.03 0.00 0.09 0.06 0.00 4 6 0.07 -0.04 0.19 0.06 0.14 0.00 0.10 0.25 0.00 5 1 -0.13 0.07 0.28 0.07 0.22 0.00 0.11 0.42 0.00 6 1 0.13 -0.07 0.28 0.07 0.22 0.00 0.11 0.42 0.00 7 6 -0.12 0.00 -0.07 -0.03 -0.01 0.00 -0.08 -0.02 0.00 8 1 -0.19 -0.07 -0.23 -0.03 -0.08 0.00 -0.09 -0.16 0.00 9 1 -0.24 0.03 0.02 -0.09 0.03 0.00 -0.20 0.05 0.00 10 6 0.12 0.00 -0.07 -0.03 -0.01 0.00 -0.08 -0.02 0.00 11 1 0.19 0.07 -0.23 -0.03 -0.08 0.00 -0.09 -0.16 0.00 12 1 0.24 -0.03 0.02 -0.09 0.03 0.00 -0.20 0.05 0.00 13 1 0.24 -0.07 0.04 0.05 0.04 0.00 0.09 0.07 0.00 14 1 -0.24 0.07 0.04 0.05 0.04 0.00 0.09 0.07 0.00 15 6 0.02 0.02 -0.02 0.08 0.00 0.00 0.16 0.01 0.00 16 1 0.04 0.12 -0.05 0.09 0.01 0.00 0.15 0.04 0.04 17 6 -0.02 -0.02 -0.02 0.08 0.00 0.00 0.16 0.01 0.00 18 1 -0.04 -0.12 -0.05 0.09 0.01 0.00 0.15 0.04 -0.04 19 6 -0.10 -0.03 -0.04 0.04 -0.02 0.00 -0.02 -0.07 0.00 20 6 0.10 0.03 -0.04 0.04 -0.02 0.00 -0.02 -0.07 0.00 21 8 -0.25 -0.07 -0.05 -0.43 -0.21 -0.01 -0.04 -0.10 0.00 22 8 0.25 0.07 -0.05 -0.43 -0.21 0.01 -0.04 -0.10 0.00 23 8 0.00 0.00 -0.05 0.53 0.19 0.00 -0.30 -0.18 0.00 4 5 6 A" A" A' Frequencies -- 183.9404 237.7644 317.3803 Red. masses -- 3.8296 2.0357 4.1822 Frc consts -- 0.0763 0.0678 0.2482 IR Inten -- 0.7904 1.3491 3.7301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.03 -0.01 0.00 0.07 -0.10 0.06 0.00 2 6 -0.02 -0.08 0.01 -0.03 0.04 0.02 -0.10 0.06 0.00 3 6 0.02 0.08 0.01 0.03 -0.04 0.02 -0.10 0.06 0.00 4 6 0.01 0.08 0.03 0.01 0.00 0.07 -0.10 0.06 0.00 5 1 -0.03 -0.14 0.04 -0.03 0.01 0.10 -0.10 0.10 -0.01 6 1 0.03 0.14 0.04 0.03 -0.01 0.10 -0.10 0.10 0.01 7 6 0.11 0.01 0.13 0.12 0.10 -0.07 0.11 0.19 0.00 8 1 0.18 0.20 0.28 0.20 0.39 0.09 0.13 0.44 0.01 9 1 0.33 -0.08 0.04 0.39 0.02 -0.27 0.33 0.05 0.00 10 6 -0.11 -0.01 0.13 -0.12 -0.10 -0.07 0.11 0.19 0.00 11 1 -0.18 -0.20 0.28 -0.20 -0.39 0.09 0.13 0.44 -0.01 12 1 -0.33 0.08 0.04 -0.39 -0.02 -0.27 0.33 0.05 0.00 13 1 0.05 0.22 0.00 0.07 -0.10 0.02 -0.10 0.07 0.00 14 1 -0.05 -0.22 0.00 -0.07 0.10 0.02 -0.10 0.07 0.00 15 6 0.06 -0.01 -0.13 0.00 -0.01 0.03 -0.04 -0.02 -0.01 16 1 0.09 -0.02 -0.20 0.01 0.02 0.02 -0.05 -0.09 0.01 17 6 -0.06 0.01 -0.13 0.00 0.01 0.03 -0.04 -0.02 0.01 18 1 -0.09 0.02 -0.20 -0.01 -0.02 0.02 -0.05 -0.09 -0.01 19 6 0.04 -0.06 -0.05 -0.01 0.02 0.00 0.03 -0.06 0.00 20 6 -0.04 0.06 -0.05 0.01 -0.02 0.00 0.03 -0.06 0.00 21 8 -0.03 -0.20 0.00 -0.01 0.07 -0.02 0.06 -0.20 0.06 22 8 0.03 0.20 0.00 0.01 -0.07 -0.02 0.06 -0.20 -0.06 23 8 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 -0.02 0.00 7 8 9 A' A" A' Frequencies -- 376.2189 385.1054 439.0212 Red. masses -- 2.6761 5.0272 6.5234 Frc consts -- 0.2232 0.4393 0.7408 IR Inten -- 1.2410 0.7222 9.7520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.13 0.00 0.06 0.25 0.05 0.09 0.05 0.00 2 6 -0.02 -0.11 0.00 0.07 0.14 0.07 0.07 -0.07 0.00 3 6 -0.02 -0.11 0.00 -0.07 -0.14 0.07 0.07 -0.07 0.00 4 6 -0.01 0.13 0.00 -0.06 -0.25 0.05 0.09 0.05 0.00 5 1 0.02 0.54 0.00 0.10 0.49 0.01 0.10 0.29 0.01 6 1 0.02 0.54 0.00 -0.10 -0.49 0.01 0.10 0.29 -0.01 7 6 0.11 -0.05 0.00 -0.01 0.09 0.12 0.00 -0.13 0.00 8 1 0.12 0.12 0.00 -0.01 0.04 0.12 -0.01 -0.25 -0.01 9 1 0.25 -0.13 0.00 -0.07 0.15 0.05 -0.11 -0.06 0.00 10 6 0.11 -0.05 0.00 0.01 -0.09 0.12 0.00 -0.13 0.00 11 1 0.12 0.12 0.00 0.01 -0.04 0.12 -0.01 -0.25 0.01 12 1 0.25 -0.13 0.00 0.07 -0.15 0.05 -0.11 -0.06 0.00 13 1 -0.03 -0.15 0.00 -0.05 -0.04 0.07 0.09 -0.09 0.00 14 1 -0.03 -0.15 0.00 0.05 0.04 0.07 0.09 -0.09 0.00 15 6 -0.08 -0.07 0.01 -0.10 -0.08 -0.03 -0.16 0.08 -0.03 16 1 -0.06 -0.04 -0.02 -0.13 -0.05 0.06 -0.12 0.28 -0.08 17 6 -0.08 -0.07 -0.01 0.10 0.08 -0.03 -0.16 0.08 0.03 18 1 -0.06 -0.04 0.02 0.13 0.05 0.06 -0.12 0.28 0.08 19 6 -0.04 -0.03 0.00 -0.04 -0.08 -0.09 -0.15 0.07 0.02 20 6 -0.04 -0.03 0.00 0.04 0.08 -0.09 -0.15 0.07 -0.02 21 8 -0.01 0.09 -0.04 0.09 -0.08 -0.08 0.12 -0.16 0.17 22 8 -0.01 0.09 0.04 -0.09 0.08 -0.08 0.12 -0.16 -0.17 23 8 0.04 -0.04 0.00 0.00 0.00 -0.07 -0.03 0.29 0.00 10 11 12 A" A" A' Frequencies -- 522.6314 592.3474 596.2920 Red. masses -- 4.6710 4.5364 6.7621 Frc consts -- 0.7517 0.9378 1.4166 IR Inten -- 0.4234 11.8335 5.1310 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.16 0.14 0.09 -0.06 0.04 0.21 0.02 0.00 2 6 0.12 -0.02 0.06 0.11 0.07 0.08 0.07 0.08 -0.19 3 6 -0.12 0.02 0.06 -0.11 -0.07 0.08 0.07 0.08 0.19 4 6 -0.09 0.16 0.14 -0.09 0.06 0.04 0.21 0.02 0.00 5 1 0.14 -0.34 0.04 0.15 -0.12 -0.06 0.10 -0.22 0.14 6 1 -0.14 0.34 0.04 -0.15 0.12 -0.06 0.10 -0.22 -0.14 7 6 0.04 -0.06 -0.13 0.00 0.02 -0.03 -0.08 0.17 -0.03 8 1 0.04 -0.20 -0.12 -0.02 -0.16 -0.07 -0.07 -0.02 0.03 9 1 -0.08 0.01 -0.11 -0.19 0.15 -0.05 -0.17 0.18 0.07 10 6 -0.04 0.06 -0.13 0.00 -0.02 -0.03 -0.08 0.17 0.03 11 1 -0.04 0.20 -0.12 0.02 0.16 -0.07 -0.07 -0.02 -0.03 12 1 0.08 -0.01 -0.11 0.19 -0.15 -0.05 -0.17 0.18 -0.07 13 1 0.02 -0.11 0.07 -0.08 -0.14 0.08 0.06 0.11 0.19 14 1 -0.02 0.11 0.07 0.08 0.14 0.08 0.06 0.11 -0.19 15 6 -0.13 0.02 0.08 0.12 -0.10 0.06 -0.18 -0.08 0.01 16 1 -0.20 0.10 0.25 0.15 -0.39 -0.08 -0.11 0.14 -0.12 17 6 0.13 -0.02 0.08 -0.12 0.10 0.06 -0.18 -0.08 -0.01 18 1 0.20 -0.10 0.25 -0.15 0.39 -0.08 -0.11 0.14 0.12 19 6 -0.11 -0.03 -0.08 0.27 -0.03 0.00 -0.17 -0.16 -0.05 20 6 0.11 0.03 -0.08 -0.27 0.03 0.00 -0.17 -0.16 0.05 21 8 0.09 -0.11 -0.02 -0.08 -0.01 -0.10 0.06 0.02 -0.09 22 8 -0.09 0.11 -0.02 0.08 0.01 -0.10 0.06 0.02 0.09 23 8 0.00 0.00 -0.08 0.00 0.00 0.00 0.14 -0.11 0.00 13 14 15 A' A" A" Frequencies -- 624.3237 635.7848 668.8658 Red. masses -- 12.9502 4.6108 5.6471 Frc consts -- 2.9740 1.0981 1.4885 IR Inten -- 0.6544 2.5603 0.0666 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.00 0.11 0.17 0.12 -0.07 0.08 -0.11 2 6 0.00 -0.01 -0.08 0.08 -0.13 -0.03 -0.06 -0.04 0.07 3 6 0.00 -0.01 0.08 -0.08 0.13 -0.03 0.06 0.04 0.07 4 6 0.05 -0.01 0.00 -0.11 -0.17 0.12 0.07 -0.08 -0.11 5 1 0.01 -0.01 0.06 0.17 0.40 0.05 -0.09 0.19 -0.07 6 1 0.01 -0.01 -0.06 -0.17 -0.40 0.05 0.09 -0.19 -0.07 7 6 -0.03 0.05 0.00 0.09 -0.15 -0.10 -0.02 -0.02 -0.03 8 1 -0.02 0.01 0.01 0.12 -0.15 -0.01 -0.01 0.21 -0.04 9 1 -0.03 0.04 0.04 0.13 -0.21 -0.04 0.15 -0.12 -0.05 10 6 -0.03 0.05 0.00 -0.09 0.15 -0.10 0.02 0.02 -0.03 11 1 -0.02 0.01 -0.01 -0.12 0.15 -0.01 0.01 -0.21 -0.04 12 1 -0.03 0.04 -0.04 -0.13 0.21 -0.04 -0.15 0.12 -0.05 13 1 -0.04 -0.08 0.09 0.12 0.09 -0.03 -0.17 -0.16 0.07 14 1 -0.04 -0.08 -0.09 -0.12 -0.09 -0.03 0.17 0.16 0.07 15 6 -0.04 0.02 0.12 -0.03 0.07 -0.09 0.08 0.14 0.24 16 1 0.03 -0.14 -0.06 -0.05 -0.12 -0.08 0.08 0.19 0.25 17 6 -0.04 0.02 -0.12 0.03 -0.07 -0.09 -0.08 -0.14 0.24 18 1 0.03 -0.14 0.06 0.05 0.12 -0.08 -0.08 -0.19 0.25 19 6 0.04 -0.01 0.41 0.09 0.11 0.02 0.10 0.14 -0.09 20 6 0.04 -0.01 -0.41 -0.09 -0.11 0.02 -0.10 -0.14 -0.09 21 8 -0.07 0.12 0.43 -0.04 0.00 0.06 0.02 -0.15 0.00 22 8 -0.07 0.12 -0.43 0.04 0.00 0.06 -0.02 0.15 0.00 23 8 0.11 -0.30 0.00 0.00 0.00 0.02 0.00 0.00 -0.16 16 17 18 A' A' A" Frequencies -- 693.7095 740.5179 786.5939 Red. masses -- 3.2108 1.9300 5.0720 Frc consts -- 0.9104 0.6236 1.8490 IR Inten -- 16.8305 21.2210 12.5383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.11 0.00 -0.03 -0.11 0.00 0.07 -0.06 0.01 2 6 0.05 0.06 0.18 0.04 0.01 0.10 0.04 0.08 0.04 3 6 0.05 0.06 -0.18 0.04 0.01 -0.10 -0.04 -0.08 0.04 4 6 -0.08 0.11 0.00 -0.03 -0.11 0.00 -0.07 0.06 0.01 5 1 -0.03 -0.56 -0.13 0.06 0.59 -0.07 0.14 -0.21 -0.11 6 1 -0.03 -0.56 0.13 0.06 0.59 0.07 -0.14 0.21 -0.11 7 6 0.05 -0.06 0.04 -0.01 0.07 0.02 -0.06 0.19 0.03 8 1 0.02 -0.03 -0.04 -0.06 -0.10 -0.06 -0.11 0.11 -0.07 9 1 0.00 0.00 -0.04 -0.18 0.14 0.08 -0.19 0.34 -0.10 10 6 0.05 -0.06 -0.04 -0.01 0.07 -0.02 0.06 -0.19 0.03 11 1 0.02 -0.03 0.04 -0.06 -0.10 0.06 0.11 -0.11 -0.07 12 1 0.00 0.00 0.04 -0.18 0.14 -0.08 0.19 -0.34 -0.10 13 1 0.08 0.06 -0.18 0.07 0.02 -0.10 0.00 0.09 0.04 14 1 0.08 0.06 0.18 0.07 0.02 0.10 0.00 -0.09 0.04 15 6 0.00 0.04 -0.02 0.00 0.05 -0.03 -0.06 0.08 -0.14 16 1 -0.02 0.15 0.04 -0.02 0.08 0.03 -0.04 0.07 -0.21 17 6 0.00 0.04 0.02 0.00 0.05 0.03 0.06 -0.08 -0.14 18 1 -0.02 0.15 -0.04 -0.02 0.08 -0.03 0.04 -0.07 -0.21 19 6 -0.13 -0.09 0.02 -0.04 -0.04 0.00 0.04 0.25 -0.02 20 6 -0.13 -0.09 -0.02 -0.04 -0.04 0.00 -0.04 -0.25 -0.02 21 8 0.03 0.02 0.01 0.01 0.00 -0.01 -0.02 -0.03 0.13 22 8 0.03 0.02 -0.01 0.01 0.00 0.01 0.02 0.03 0.13 23 8 0.10 -0.07 0.00 0.05 -0.06 0.00 0.00 0.00 -0.09 19 20 21 A' A' A' Frequencies -- 809.3862 844.5524 858.7455 Red. masses -- 2.2494 2.9297 2.2528 Frc consts -- 0.8682 1.2312 0.9788 IR Inten -- 1.7727 2.4369 11.7106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.12 0.01 0.01 0.00 0.03 0.00 2 6 0.01 0.04 0.02 0.02 -0.03 0.15 0.01 -0.08 0.03 3 6 0.01 0.04 -0.02 0.02 -0.03 -0.15 0.01 -0.08 -0.03 4 6 -0.01 0.03 0.00 0.12 0.01 -0.01 0.00 0.03 0.00 5 1 0.00 -0.06 -0.02 0.15 -0.08 -0.03 0.01 -0.17 -0.03 6 1 0.00 -0.06 0.02 0.15 -0.08 0.03 0.01 -0.17 0.03 7 6 0.10 -0.02 -0.02 -0.10 0.04 0.12 0.02 0.12 0.09 8 1 -0.03 -0.37 -0.30 0.00 0.32 0.32 -0.10 -0.16 -0.18 9 1 -0.29 0.12 0.20 0.16 0.00 -0.16 -0.24 0.15 0.39 10 6 0.10 -0.02 0.02 -0.10 0.04 -0.12 0.02 0.12 -0.09 11 1 -0.03 -0.37 0.30 0.00 0.32 -0.32 -0.10 -0.16 0.18 12 1 -0.29 0.12 -0.20 0.16 0.00 0.16 -0.24 0.15 -0.39 13 1 0.02 0.08 -0.02 0.11 -0.14 -0.15 0.01 -0.30 -0.03 14 1 0.02 0.08 0.02 0.11 -0.14 0.15 0.01 -0.30 0.03 15 6 -0.14 0.01 -0.04 -0.10 -0.03 -0.06 0.05 -0.10 0.05 16 1 -0.08 -0.13 -0.22 -0.06 -0.17 -0.19 0.02 -0.12 0.11 17 6 -0.14 0.01 0.04 -0.10 -0.03 0.06 0.05 -0.10 -0.05 18 1 -0.08 -0.13 0.22 -0.06 -0.17 0.19 0.02 -0.12 -0.11 19 6 0.12 0.04 -0.01 0.09 0.03 0.00 -0.03 0.00 0.01 20 6 0.12 0.04 0.01 0.09 0.03 0.00 -0.03 0.00 -0.01 21 8 -0.02 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.01 0.02 22 8 -0.02 -0.02 0.02 -0.02 0.00 0.00 0.00 0.01 -0.02 23 8 -0.03 -0.07 0.00 -0.04 -0.01 0.00 -0.03 0.10 0.00 22 23 24 A" A' A" Frequencies -- 875.7092 921.2171 926.5738 Red. masses -- 2.7817 3.0993 3.4096 Frc consts -- 1.2569 1.5496 1.7247 IR Inten -- 5.5739 0.4875 38.8578 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.02 -0.04 0.05 -0.03 0.02 0.01 -0.02 0.02 2 6 -0.02 -0.07 0.14 -0.01 0.09 0.08 0.01 0.09 -0.04 3 6 0.02 0.07 0.14 -0.01 0.09 -0.08 -0.01 -0.09 -0.04 4 6 -0.12 -0.02 -0.04 0.05 -0.03 -0.02 -0.01 0.02 0.02 5 1 0.30 0.12 -0.30 0.10 0.12 -0.03 0.02 0.16 0.02 6 1 -0.30 -0.12 -0.30 0.10 0.12 0.03 -0.02 -0.16 0.02 7 6 -0.03 0.03 -0.04 0.01 -0.01 -0.13 0.10 -0.05 0.02 8 1 -0.06 0.15 -0.15 0.00 0.04 -0.18 0.12 -0.37 0.11 9 1 -0.02 0.05 -0.12 -0.03 0.03 -0.15 -0.12 0.05 0.10 10 6 0.03 -0.03 -0.04 0.01 -0.01 0.13 -0.10 0.05 0.02 11 1 0.06 -0.15 -0.15 0.00 0.04 0.18 -0.12 0.37 0.11 12 1 0.02 -0.05 -0.12 -0.03 0.03 0.15 0.12 -0.05 0.10 13 1 0.04 0.11 0.15 -0.07 0.42 -0.09 0.01 -0.27 -0.04 14 1 -0.04 -0.11 0.15 -0.07 0.42 0.09 -0.01 0.27 -0.04 15 6 0.12 0.06 -0.02 0.03 -0.18 -0.07 0.17 -0.02 0.00 16 1 0.19 0.24 -0.17 0.00 -0.37 -0.03 0.26 0.06 -0.21 17 6 -0.12 -0.06 -0.02 0.03 -0.18 0.07 -0.17 0.02 0.00 18 1 -0.19 -0.24 -0.17 0.00 -0.37 0.03 -0.26 -0.06 -0.21 19 6 -0.09 -0.07 0.00 -0.05 -0.02 0.04 -0.10 0.00 0.05 20 6 0.09 0.07 0.00 -0.05 -0.02 -0.04 0.10 0.00 0.05 21 8 0.02 0.02 -0.02 -0.01 0.04 0.04 0.02 0.00 0.08 22 8 -0.02 -0.02 -0.02 -0.01 0.04 -0.04 -0.02 0.00 0.08 23 8 0.00 0.00 0.06 -0.03 0.12 0.00 0.00 0.00 -0.22 25 26 27 A' A" A" Frequencies -- 962.3212 973.1903 974.0949 Red. masses -- 2.4687 1.9137 1.9485 Frc consts -- 1.3470 1.0679 1.0893 IR Inten -- 0.5047 72.8016 72.9928 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.04 -0.06 -0.09 0.00 0.00 -0.10 0.00 2 6 -0.15 -0.01 0.08 0.03 0.02 0.00 -0.01 -0.06 0.00 3 6 -0.15 -0.01 -0.08 -0.03 -0.02 0.00 0.01 0.06 0.00 4 6 0.15 0.00 -0.04 0.06 0.09 0.00 0.00 0.10 0.00 5 1 0.13 -0.04 0.09 -0.07 0.57 0.09 0.06 0.57 -0.01 6 1 0.13 -0.04 -0.09 0.07 -0.57 0.09 -0.06 -0.57 -0.01 7 6 0.02 -0.02 -0.03 0.06 0.03 0.00 -0.06 0.02 -0.01 8 1 -0.07 0.04 -0.27 0.05 -0.21 0.01 -0.07 0.18 -0.06 9 1 -0.06 -0.02 0.08 -0.14 0.16 -0.01 0.06 -0.04 -0.03 10 6 0.02 -0.02 0.03 -0.06 -0.03 0.00 0.06 -0.02 -0.01 11 1 -0.07 0.04 0.27 -0.05 0.21 0.01 0.07 -0.18 -0.06 12 1 -0.06 -0.02 -0.08 0.14 -0.16 -0.01 -0.06 0.04 -0.03 13 1 -0.44 -0.04 -0.09 -0.11 -0.04 0.00 0.03 0.18 0.00 14 1 -0.44 -0.04 0.09 0.11 0.04 0.00 -0.03 -0.18 0.00 15 6 0.01 0.07 0.06 0.01 0.05 -0.01 -0.04 -0.06 0.01 16 1 -0.11 0.01 0.32 0.02 0.14 -0.03 -0.08 -0.19 0.08 17 6 0.01 0.07 -0.06 -0.01 -0.05 -0.01 0.04 0.06 0.01 18 1 -0.11 0.01 -0.32 -0.02 -0.14 -0.03 0.08 0.19 0.08 19 6 0.00 0.01 -0.02 -0.01 0.04 -0.06 0.02 -0.04 0.06 20 6 0.00 0.01 0.02 0.01 -0.04 -0.06 -0.02 0.04 0.06 21 8 0.01 -0.02 -0.01 0.00 0.00 -0.03 0.00 0.00 0.03 22 8 0.01 -0.02 0.01 0.00 0.00 -0.03 0.00 0.00 0.03 23 8 0.02 -0.04 0.00 0.00 0.00 0.15 0.00 0.00 -0.14 28 29 30 A" A" A' Frequencies -- 1005.3077 1024.6784 1053.1324 Red. masses -- 2.4694 3.7128 3.0055 Frc consts -- 1.4704 2.2968 1.9640 IR Inten -- 14.3965 2.9253 1.6249 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.06 0.03 -0.07 -0.05 -0.09 0.02 -0.03 0.00 2 6 -0.08 0.09 -0.12 -0.06 0.12 0.20 -0.04 0.17 -0.03 3 6 0.08 -0.09 -0.12 0.06 -0.12 0.20 -0.04 0.17 0.03 4 6 -0.14 0.06 0.03 0.07 0.05 -0.09 0.02 -0.03 0.00 5 1 0.28 0.15 -0.15 0.01 0.08 -0.19 -0.06 0.15 0.13 6 1 -0.28 -0.15 -0.15 -0.01 -0.08 -0.19 -0.06 0.15 -0.13 7 6 -0.06 -0.03 0.06 0.02 -0.15 -0.03 0.05 -0.09 0.21 8 1 -0.02 0.14 0.14 0.06 0.02 0.04 0.10 -0.20 0.36 9 1 0.16 -0.20 0.14 0.15 -0.25 0.03 0.04 -0.07 0.18 10 6 0.06 0.03 0.06 -0.02 0.15 -0.03 0.05 -0.09 -0.21 11 1 0.02 -0.14 0.14 -0.06 -0.02 0.04 0.10 -0.20 -0.36 12 1 -0.16 0.20 0.14 -0.15 0.25 0.03 0.04 -0.07 -0.18 13 1 0.28 -0.29 -0.11 0.15 -0.35 0.21 -0.01 0.17 0.03 14 1 -0.28 0.29 -0.11 -0.15 0.35 0.21 -0.01 0.17 -0.03 15 6 0.00 0.03 0.04 -0.12 -0.03 -0.10 -0.01 -0.05 0.05 16 1 0.00 0.10 0.05 -0.05 0.09 -0.23 -0.11 -0.19 0.26 17 6 0.00 -0.03 0.04 0.12 0.03 -0.10 -0.01 -0.05 -0.05 18 1 0.00 -0.10 0.05 0.05 -0.09 -0.23 -0.11 -0.19 -0.26 19 6 0.02 0.03 -0.03 0.05 0.01 0.02 -0.02 -0.01 0.00 20 6 -0.02 -0.03 -0.03 -0.05 -0.01 0.02 -0.02 -0.01 0.00 21 8 0.00 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.01 0.00 31 32 33 A' A" A" Frequencies -- 1070.9347 1106.0205 1113.6643 Red. masses -- 2.1161 2.4167 2.2746 Frc consts -- 1.4299 1.7418 1.6622 IR Inten -- 2.1971 58.9986 87.3713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.01 -0.01 0.03 0.02 0.01 -0.02 2 6 0.08 0.03 0.03 0.10 0.04 -0.03 -0.08 -0.03 -0.01 3 6 0.08 0.03 -0.03 -0.10 -0.04 -0.03 0.08 0.03 -0.01 4 6 -0.03 0.00 0.01 0.01 0.01 0.03 -0.02 -0.01 -0.02 5 1 0.09 0.02 -0.19 -0.10 0.01 0.18 0.08 -0.02 -0.11 6 1 0.09 0.02 0.19 0.10 -0.01 0.18 -0.08 0.02 -0.11 7 6 0.00 0.01 -0.06 -0.08 -0.01 0.01 0.10 0.07 0.00 8 1 0.06 -0.03 0.09 -0.03 0.18 0.11 0.05 -0.28 -0.07 9 1 -0.06 0.18 -0.36 0.12 -0.09 -0.09 -0.19 0.19 0.12 10 6 0.00 0.01 0.06 0.08 0.01 0.01 -0.10 -0.07 0.00 11 1 0.06 -0.03 -0.09 0.03 -0.18 0.11 -0.05 0.28 -0.07 12 1 -0.06 0.18 0.36 -0.12 0.09 -0.09 0.19 -0.19 0.12 13 1 0.02 -0.16 -0.02 -0.39 -0.18 -0.04 0.29 0.05 -0.01 14 1 0.02 -0.16 0.02 0.39 0.18 -0.04 -0.29 -0.05 -0.01 15 6 -0.06 -0.04 0.17 0.00 0.14 -0.05 -0.07 0.07 0.00 16 1 -0.16 -0.02 0.41 0.00 0.36 -0.02 -0.12 0.34 0.19 17 6 -0.06 -0.04 -0.17 0.00 -0.14 -0.05 0.07 -0.07 0.00 18 1 -0.16 -0.02 -0.41 0.00 -0.36 -0.02 0.12 -0.34 0.19 19 6 0.03 0.02 -0.01 0.06 -0.10 0.07 0.10 -0.09 0.07 20 6 0.03 0.02 0.01 -0.06 0.10 0.07 -0.10 0.09 0.07 21 8 0.00 -0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 22 8 0.00 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.00 -0.01 23 8 -0.02 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.06 34 35 36 A' A' A' Frequencies -- 1151.7619 1177.0114 1211.0007 Red. masses -- 1.0364 1.1989 1.2503 Frc consts -- 0.8101 0.9786 1.0803 IR Inten -- 0.0165 2.0422 7.4066 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.01 -0.03 0.00 0.02 0.03 2 6 0.00 -0.01 0.01 0.00 -0.05 -0.02 0.01 -0.07 0.02 3 6 0.00 -0.01 -0.01 0.00 -0.05 0.02 0.01 -0.07 -0.02 4 6 0.01 0.00 -0.01 0.00 0.01 0.03 0.00 0.02 -0.03 5 1 -0.28 0.01 0.45 0.15 -0.04 -0.25 -0.11 -0.04 0.19 6 1 -0.28 0.01 -0.45 0.15 -0.04 0.25 -0.11 -0.04 -0.19 7 6 0.00 0.00 -0.01 -0.02 0.02 -0.01 0.02 0.05 -0.03 8 1 -0.04 0.08 -0.13 -0.01 0.00 0.03 0.16 -0.31 0.41 9 1 -0.02 0.03 -0.06 0.07 -0.15 0.24 -0.06 0.12 -0.09 10 6 0.00 0.00 0.01 -0.02 0.02 0.01 0.02 0.05 0.03 11 1 -0.04 0.08 0.13 -0.01 0.00 -0.03 0.16 -0.31 -0.41 12 1 -0.02 0.03 0.06 0.07 -0.15 -0.24 -0.06 0.12 0.09 13 1 0.35 -0.01 0.00 0.18 0.34 0.01 -0.26 0.19 -0.03 14 1 0.35 -0.01 0.00 0.18 0.34 -0.01 -0.26 0.19 0.03 15 6 0.00 0.01 -0.02 -0.01 0.00 -0.04 0.01 0.02 -0.03 16 1 -0.11 -0.09 0.22 -0.18 -0.02 0.37 -0.04 -0.04 0.06 17 6 0.00 0.01 0.02 -0.01 0.00 0.04 0.01 0.02 0.03 18 1 -0.11 -0.09 -0.22 -0.18 -0.02 -0.37 -0.04 -0.04 -0.06 19 6 0.00 0.01 0.00 0.01 0.03 -0.01 0.00 -0.01 0.00 20 6 0.00 0.01 0.00 0.01 0.03 0.01 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 37 38 39 A' A' A" Frequencies -- 1244.4363 1249.6391 1264.1374 Red. masses -- 1.4125 7.7746 1.2187 Frc consts -- 1.2888 7.1532 1.1474 IR Inten -- 14.5101 213.1111 0.1503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.04 0.00 0.00 0.01 0.02 0.00 0.01 2 6 0.06 0.01 0.04 0.00 0.03 -0.01 -0.02 -0.05 -0.01 3 6 0.06 0.01 -0.04 0.00 0.03 0.01 0.02 0.05 -0.01 4 6 -0.01 -0.01 -0.04 0.00 0.00 -0.01 -0.02 0.00 0.01 5 1 -0.13 0.03 0.21 -0.02 0.02 0.03 0.00 0.00 0.05 6 1 -0.13 0.03 -0.21 -0.02 0.02 -0.03 0.00 0.00 0.05 7 6 -0.03 0.00 -0.01 0.02 0.01 0.01 0.04 0.04 0.01 8 1 -0.04 0.10 -0.04 0.03 -0.06 0.05 -0.09 0.09 -0.36 9 1 0.10 -0.20 0.27 -0.07 0.14 -0.17 0.02 -0.09 0.33 10 6 -0.03 0.00 0.01 0.02 0.01 -0.01 -0.04 -0.04 0.01 11 1 -0.04 0.10 0.04 0.03 -0.06 -0.05 0.09 -0.09 -0.36 12 1 0.10 -0.20 -0.27 -0.07 0.14 0.17 -0.02 0.09 0.33 13 1 -0.19 0.22 -0.06 -0.23 -0.29 0.01 -0.26 -0.26 -0.01 14 1 -0.19 0.22 0.06 -0.23 -0.29 -0.01 0.26 0.26 -0.01 15 6 -0.03 -0.07 0.06 0.06 -0.16 -0.09 -0.04 -0.03 0.02 16 1 0.06 0.43 -0.05 0.06 0.05 -0.07 0.09 0.05 -0.28 17 6 -0.03 -0.07 -0.06 0.06 -0.16 0.09 0.04 0.03 0.02 18 1 0.06 0.43 0.05 0.06 0.05 0.07 -0.09 -0.05 -0.28 19 6 0.03 0.02 0.00 -0.16 0.37 -0.18 0.00 0.00 0.00 20 6 0.03 0.02 0.00 -0.16 0.37 0.18 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.02 -0.04 0.08 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 -0.04 -0.08 0.00 0.00 0.00 23 8 -0.01 0.00 0.00 0.11 -0.27 0.00 0.00 0.00 0.00 40 41 42 A" A" A' Frequencies -- 1274.0893 1288.4536 1295.6771 Red. masses -- 1.3858 1.4191 1.5134 Frc consts -- 1.3254 1.3880 1.4970 IR Inten -- 3.5542 0.9487 8.5580 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.01 0.01 -0.01 0.01 0.00 -0.01 2 6 -0.02 0.02 -0.02 0.00 -0.10 0.00 -0.05 0.01 -0.02 3 6 0.02 -0.02 -0.02 0.00 0.10 0.00 -0.05 0.01 0.02 4 6 -0.03 0.00 0.01 0.01 -0.01 -0.01 0.01 0.00 0.01 5 1 -0.01 0.00 0.06 -0.01 0.00 -0.01 0.04 0.00 -0.05 6 1 0.01 0.00 0.06 0.01 0.00 -0.01 0.04 0.00 0.05 7 6 -0.01 -0.04 -0.01 -0.05 0.05 -0.01 0.03 -0.01 0.04 8 1 0.03 -0.04 0.08 0.08 -0.17 0.39 0.00 0.00 -0.03 9 1 0.00 0.03 -0.17 -0.02 0.10 -0.17 -0.12 0.20 -0.23 10 6 0.01 0.04 -0.01 0.05 -0.05 -0.01 0.03 -0.01 -0.04 11 1 -0.03 0.04 0.08 -0.08 0.17 0.39 0.00 0.00 0.03 12 1 0.00 -0.03 -0.17 0.02 -0.10 -0.17 -0.12 0.20 0.23 13 1 -0.14 0.36 -0.03 0.12 -0.40 0.01 0.00 -0.08 0.02 14 1 0.14 -0.36 -0.03 -0.12 0.40 0.01 0.00 -0.08 -0.02 15 6 -0.04 -0.09 0.05 -0.04 -0.02 0.03 0.00 -0.06 -0.10 16 1 0.13 0.46 -0.24 0.08 0.01 -0.27 -0.09 0.55 0.22 17 6 0.04 0.09 0.05 0.04 0.02 0.03 0.00 -0.06 0.10 18 1 -0.13 -0.46 -0.24 -0.08 -0.01 -0.27 -0.09 0.55 -0.22 19 6 0.03 0.02 0.00 0.00 0.00 0.00 0.05 -0.03 0.03 20 6 -0.03 -0.02 0.00 0.00 0.00 0.00 0.05 -0.03 -0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 43 44 45 A" A" A" Frequencies -- 1334.0118 1346.8085 1356.7613 Red. masses -- 1.6057 1.3082 1.3853 Frc consts -- 1.6836 1.3981 1.5025 IR Inten -- 5.1371 0.3480 0.1526 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 0.00 -0.04 2 6 0.01 -0.05 0.01 0.03 -0.01 -0.01 0.09 0.01 0.02 3 6 -0.01 0.05 0.01 -0.03 0.01 -0.01 -0.09 -0.01 0.02 4 6 0.00 0.00 0.00 -0.04 0.00 -0.05 0.00 0.00 -0.04 5 1 0.00 0.00 0.01 -0.19 0.01 0.29 -0.16 0.01 0.20 6 1 0.00 0.00 0.01 0.19 -0.01 0.29 0.16 -0.01 0.20 7 6 -0.01 0.00 0.01 0.02 -0.05 0.07 -0.03 0.05 -0.05 8 1 -0.02 0.03 -0.04 -0.09 0.20 -0.27 0.01 -0.03 0.05 9 1 0.00 0.01 -0.03 -0.10 0.18 -0.29 0.13 -0.22 0.37 10 6 0.01 0.00 0.01 -0.02 0.05 0.07 0.03 -0.05 -0.05 11 1 0.02 -0.03 -0.04 0.09 -0.20 -0.27 -0.01 0.03 0.05 12 1 0.00 -0.01 -0.03 0.10 -0.18 -0.29 -0.13 0.22 0.37 13 1 -0.06 -0.29 0.01 0.31 -0.12 0.00 0.40 0.11 0.03 14 1 0.06 0.29 0.01 -0.31 0.12 0.00 -0.40 -0.11 0.03 15 6 0.06 -0.12 -0.07 -0.01 0.01 0.01 0.02 -0.02 0.01 16 1 -0.13 0.38 0.47 0.03 0.01 -0.07 0.05 0.17 -0.04 17 6 -0.06 0.12 -0.07 0.01 -0.01 0.01 -0.02 0.02 0.01 18 1 0.13 -0.38 0.47 -0.03 -0.01 -0.07 -0.05 -0.17 -0.04 19 6 0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 20 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A' A' A" Frequencies -- 1369.9107 1400.3968 1415.5237 Red. masses -- 1.4464 1.5782 1.7524 Frc consts -- 1.5993 1.8236 2.0688 IR Inten -- 1.3470 1.7358 1.4267 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.03 0.00 0.01 0.13 -0.01 -0.06 2 6 -0.04 -0.07 0.00 0.11 -0.02 -0.05 -0.10 0.00 0.04 3 6 -0.04 -0.07 0.00 0.11 -0.02 0.05 0.10 0.00 0.04 4 6 0.01 0.00 0.01 -0.03 0.00 -0.01 -0.13 0.01 -0.06 5 1 0.01 -0.01 -0.02 -0.05 0.00 0.03 -0.23 0.02 0.48 6 1 0.01 -0.01 0.02 -0.05 0.00 -0.03 0.23 -0.02 0.48 7 6 0.02 -0.01 0.07 -0.01 -0.02 0.07 0.00 0.01 -0.04 8 1 -0.05 0.10 -0.12 -0.12 0.24 -0.26 0.08 -0.12 0.21 9 1 -0.14 0.24 -0.25 -0.02 0.08 -0.13 -0.03 -0.01 0.07 10 6 0.02 -0.01 -0.07 -0.01 -0.02 -0.07 0.00 -0.01 -0.04 11 1 -0.05 0.10 0.12 -0.12 0.24 0.26 -0.08 0.12 0.21 12 1 -0.14 0.24 0.25 -0.02 0.08 0.13 0.03 0.01 0.07 13 1 0.13 0.49 0.00 -0.47 0.08 0.03 -0.26 0.01 0.04 14 1 0.13 0.49 0.00 -0.47 0.08 -0.03 0.26 -0.01 0.04 15 6 0.01 0.00 0.08 -0.01 0.03 -0.06 0.00 0.01 -0.02 16 1 0.13 0.04 -0.19 -0.12 -0.21 0.16 -0.07 -0.16 0.12 17 6 0.01 0.00 -0.08 -0.01 0.03 0.06 0.00 -0.01 -0.02 18 1 0.13 0.04 0.19 -0.12 -0.21 -0.16 0.07 0.16 0.12 19 6 -0.01 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 20 6 -0.01 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A" A' A' Frequencies -- 1515.6108 1534.4505 1691.4431 Red. masses -- 1.0779 1.0938 5.7074 Frc consts -- 1.4588 1.5174 9.6206 IR Inten -- 0.9486 2.3420 0.2204 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.45 2 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 3 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.06 4 6 -0.01 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 -0.45 5 1 -0.01 0.00 0.02 -0.01 0.00 0.00 0.41 -0.02 -0.12 6 1 0.01 0.00 0.02 -0.01 0.00 0.00 0.41 -0.02 0.12 7 6 -0.02 0.04 0.04 0.02 -0.04 -0.04 0.00 -0.01 0.01 8 1 -0.13 -0.42 -0.23 0.14 0.41 0.24 0.01 0.07 0.00 9 1 0.42 -0.13 -0.24 -0.42 0.13 0.24 -0.05 0.02 0.00 10 6 0.02 -0.04 0.04 0.02 -0.04 0.04 0.00 -0.01 -0.01 11 1 0.13 0.42 -0.23 0.14 0.41 -0.24 0.01 0.07 0.00 12 1 -0.42 0.13 -0.24 -0.42 0.13 -0.24 -0.05 0.02 0.00 13 1 -0.01 0.01 0.01 -0.01 -0.02 0.01 0.29 -0.02 0.07 14 1 0.01 -0.01 0.01 -0.01 -0.02 -0.01 0.29 -0.02 -0.07 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 16 1 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 -0.04 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 18 1 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.04 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A" A' A" Frequencies -- 1870.9077 1939.9214 3050.9560 Red. masses -- 13.1312 12.9239 1.0656 Frc consts -- 27.0806 28.6557 5.8441 IR Inten -- 503.2289 130.1977 22.5832 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 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.03 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.61 -0.02 -0.22 9 1 0.01 -0.01 0.01 -0.01 0.02 -0.02 -0.15 -0.22 -0.09 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.03 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.61 0.02 -0.22 12 1 -0.01 0.01 0.01 -0.01 0.02 0.02 0.15 0.22 -0.09 13 1 0.00 0.03 0.01 0.01 0.03 0.01 0.00 0.00 0.04 14 1 0.00 -0.03 0.01 0.01 0.03 -0.01 0.00 0.00 0.04 15 6 0.01 -0.03 -0.04 0.02 -0.04 -0.03 0.00 0.00 0.00 16 1 -0.01 0.03 0.04 0.01 0.06 0.05 0.02 0.00 0.01 17 6 -0.01 0.03 -0.04 0.02 -0.04 0.03 0.00 0.00 0.00 18 1 0.01 -0.03 0.04 0.01 0.06 -0.05 -0.02 0.00 0.01 19 6 -0.13 0.28 0.50 -0.11 0.24 0.53 0.00 0.00 0.00 20 6 0.13 -0.28 0.50 -0.11 0.24 -0.53 0.00 0.00 0.00 21 8 0.07 -0.15 -0.35 0.07 -0.14 -0.33 0.00 0.00 0.00 22 8 -0.07 0.15 -0.35 0.07 -0.14 0.33 0.00 0.00 0.00 23 8 0.00 0.00 0.01 0.01 -0.04 0.00 0.00 0.00 0.00 55 56 57 A' A" A' Frequencies -- 3064.1300 3072.1384 3084.4277 Red. masses -- 1.0643 1.0850 1.0846 Frc consts -- 5.8876 6.0333 6.0797 IR Inten -- 45.5384 6.3710 11.5297 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 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.58 -0.02 -0.21 -0.01 0.00 0.00 0.02 0.00 -0.01 9 1 -0.18 -0.26 -0.11 0.01 0.02 0.01 -0.02 -0.04 -0.02 10 6 -0.03 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.58 -0.02 0.21 0.01 0.00 0.00 0.02 0.00 0.01 12 1 -0.18 -0.26 0.11 -0.01 -0.02 0.01 -0.02 -0.04 0.02 13 1 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 -0.09 14 1 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 0.09 15 6 0.00 0.00 0.00 -0.05 0.00 -0.02 -0.05 0.00 -0.02 16 1 -0.05 0.01 -0.02 0.65 -0.05 0.27 0.64 -0.05 0.27 17 6 0.00 0.00 0.00 0.05 0.00 -0.02 -0.05 0.00 0.02 18 1 -0.05 0.01 0.02 -0.65 0.05 0.27 0.64 -0.05 -0.27 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A" A' A" Frequencies -- 3097.9962 3115.7656 3116.8772 Red. masses -- 1.1008 1.1003 1.0867 Frc consts -- 6.2248 6.2935 6.2199 IR Inten -- 0.9234 35.3643 37.2877 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 -0.01 0.00 0.00 0.03 0.00 0.00 -0.06 3 6 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.00 -0.03 6 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.00 -0.03 7 6 0.05 0.04 0.01 -0.05 -0.03 -0.01 0.00 0.00 0.00 8 1 -0.25 0.02 0.10 0.30 -0.02 -0.12 -0.02 0.00 0.00 9 1 -0.32 -0.51 -0.22 0.27 0.43 0.19 0.03 0.06 0.02 10 6 -0.05 -0.04 0.01 -0.05 -0.03 0.01 0.00 0.00 0.00 11 1 0.25 -0.02 0.10 0.30 -0.02 0.12 0.02 0.00 0.00 12 1 0.32 0.51 -0.22 0.27 0.43 -0.19 -0.03 -0.06 0.02 13 1 0.00 0.00 0.06 -0.01 0.01 0.30 -0.02 0.01 0.70 14 1 0.00 0.00 0.06 -0.01 0.01 -0.30 0.02 -0.01 0.70 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.00 0.01 0.06 0.00 0.02 0.04 0.00 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.00 0.01 0.06 0.00 -0.02 -0.04 0.00 0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A' A" A' Frequencies -- 3119.3183 3196.2865 3216.9419 Red. masses -- 1.0900 1.0862 1.1017 Frc consts -- 6.2489 6.5379 6.7176 IR Inten -- 8.5528 3.3497 15.1574 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.00 -0.03 -0.05 0.00 -0.04 2 6 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.05 0.00 -0.03 -0.05 0.00 0.04 5 1 0.03 0.00 0.02 0.58 -0.04 0.39 0.58 -0.04 0.40 6 1 0.03 0.00 -0.02 -0.58 0.04 0.39 0.58 -0.04 -0.40 7 6 0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.08 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.15 -0.24 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.08 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.15 -0.24 0.10 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.01 0.63 0.00 0.00 0.05 0.00 0.00 -0.04 14 1 -0.02 0.01 -0.63 0.00 0.00 0.05 0.00 0.00 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.06 0.00 0.02 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 0.06 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1405.360792020.866392725.43989 X 0.00914 0.00000 0.99996 Y 0.99996 0.00000 -0.00914 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06163 0.04286 0.03178 Rotational constants (GHZ): 1.28418 0.89305 0.66218 Zero-point vibrational energy 488916.5 (Joules/Mol) 116.85386 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 81.71 200.88 226.23 264.65 342.09 (Kelvin) 456.64 541.29 554.08 631.65 751.95 852.25 857.93 898.26 914.75 962.35 998.09 1065.44 1131.73 1164.52 1215.12 1235.54 1259.95 1325.42 1333.13 1384.56 1400.20 1401.50 1446.41 1474.28 1515.22 1540.83 1591.31 1602.31 1657.13 1693.45 1742.36 1790.46 1797.95 1818.81 1833.13 1853.80 1864.19 1919.34 1937.75 1952.07 1970.99 2014.86 2036.62 2180.62 2207.73 2433.61 2691.82 2791.11 4389.64 4408.59 4420.12 4437.80 4457.32 4482.89 4484.49 4488.00 4598.74 4628.46 Zero-point correction= 0.186218 (Hartree/Particle) Thermal correction to Energy= 0.195684 Thermal correction to Enthalpy= 0.196629 Thermal correction to Gibbs Free Energy= 0.151111 Sum of electronic and zero-point Energies= -612.572071 Sum of electronic and thermal Energies= -612.562606 Sum of electronic and thermal Enthalpies= -612.561661 Sum of electronic and thermal Free Energies= -612.607179 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.794 38.750 95.800 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.427 Vibrational 121.016 32.789 23.935 Vibration 1 0.596 1.975 4.566 Vibration 2 0.615 1.914 2.809 Vibration 3 0.621 1.895 2.583 Vibration 4 0.631 1.862 2.288 Vibration 5 0.656 1.783 1.820 Vibration 6 0.704 1.640 1.324 Vibration 7 0.747 1.521 1.054 Vibration 8 0.754 1.502 1.019 Vibration 9 0.799 1.385 0.830 Vibration 10 0.878 1.200 0.604 Vibration 11 0.950 1.048 0.463 Vibration 12 0.954 1.040 0.456 Q Log10(Q) Ln(Q) Total Bot 0.311895D-69 -69.505992 -160.043460 Total V=0 0.140727D+17 16.148377 37.183013 Vib (Bot) 0.335324D-83 -83.474535 -192.207219 Vib (Bot) 1 0.363767D+01 0.560824 1.291345 Vib (Bot) 2 0.145652D+01 0.163316 0.376050 Vib (Bot) 3 0.128681D+01 0.109513 0.252164 Vib (Bot) 4 0.109043D+01 0.037600 0.086576 Vib (Bot) 5 0.825522D+00 -0.083271 -0.191739 Vib (Bot) 6 0.593219D+00 -0.226785 -0.522192 Vib (Bot) 7 0.481853D+00 -0.317086 -0.730117 Vib (Bot) 8 0.467814D+00 -0.329927 -0.759685 Vib (Bot) 9 0.394071D+00 -0.404425 -0.931223 Vib (Bot) 10 0.308103D+00 -0.511305 -1.177323 Vib (Bot) 11 0.254063D+00 -0.595058 -1.370171 Vib (Bot) 12 0.251368D+00 -0.599689 -1.380836 Vib (V=0) 0.151298D+03 2.179834 5.019254 Vib (V=0) 1 0.417188D+01 0.620331 1.428366 Vib (V=0) 2 0.203995D+01 0.309620 0.712926 Vib (V=0) 3 0.188053D+01 0.274281 0.631555 Vib (V=0) 4 0.169960D+01 0.230348 0.530395 Vib (V=0) 5 0.146514D+01 0.165878 0.381948 Vib (V=0) 6 0.127583D+01 0.105792 0.243595 Vib (V=0) 7 0.119439D+01 0.077147 0.177638 Vib (V=0) 8 0.118473D+01 0.073618 0.169511 Vib (V=0) 9 0.113663D+01 0.055617 0.128064 Vib (V=0) 10 0.108731D+01 0.036351 0.083702 Vib (V=0) 11 0.106085D+01 0.025652 0.059067 Vib (V=0) 12 0.105963D+01 0.025154 0.057920 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.995927D+06 5.998227 13.811429 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045795 -0.000000514 0.000070842 2 6 0.000133078 0.000082926 0.000045010 3 6 0.000133078 0.000082926 -0.000045010 4 6 -0.000045795 -0.000000514 -0.000070842 5 1 -0.000004999 0.000012202 -0.000011229 6 1 -0.000004999 0.000012202 0.000011229 7 6 -0.000022018 -0.000010003 0.000003369 8 1 0.000009226 0.000002802 0.000008112 9 1 -0.000023498 -0.000017458 0.000009841 10 6 -0.000022018 -0.000010003 -0.000003369 11 1 0.000009226 0.000002802 -0.000008112 12 1 -0.000023498 -0.000017458 -0.000009841 13 1 -0.000021795 -0.000010382 0.000006419 14 1 -0.000021795 -0.000010382 -0.000006419 15 6 -0.000089109 -0.000147581 0.000091860 16 1 0.000033866 0.000025857 -0.000013522 17 6 -0.000089109 -0.000147581 -0.000091860 18 1 0.000033866 0.000025857 0.000013522 19 6 0.000039743 0.000052614 -0.000022538 20 6 0.000039743 0.000052614 0.000022538 21 8 -0.000014479 -0.000013271 0.000012680 22 8 -0.000014479 -0.000013271 -0.000012680 23 8 0.000011561 0.000045617 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147581 RMS 0.000049057 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079283 RMS 0.000015758 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 --- 0.00169 0.00373 0.00590 0.01048 0.01348 Eigenvalues --- 0.01694 0.01957 0.02301 0.02484 0.02896 Eigenvalues --- 0.03470 0.03554 0.04018 0.04053 0.04160 Eigenvalues --- 0.04332 0.04335 0.04526 0.04710 0.04824 Eigenvalues --- 0.04955 0.05300 0.06726 0.06857 0.07758 Eigenvalues --- 0.07901 0.08160 0.08575 0.09617 0.09884 Eigenvalues --- 0.10812 0.11047 0.11535 0.14806 0.16793 Eigenvalues --- 0.17349 0.19773 0.19965 0.21528 0.22156 Eigenvalues --- 0.22964 0.23581 0.23793 0.24627 0.24737 Eigenvalues --- 0.25252 0.29779 0.30273 0.30619 0.33048 Eigenvalues --- 0.33361 0.33478 0.33489 0.33792 0.34071 Eigenvalues --- 0.34257 0.34408 0.34537 0.36203 0.36298 Eigenvalues --- 0.53123 0.93427 0.94742 Angle between quadratic step and forces= 64.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034722 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.51D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85942 -0.00005 0.00000 -0.00030 -0.00030 2.85912 R2 2.53073 0.00006 0.00000 0.00011 0.00011 2.53084 R3 2.05269 -0.00001 0.00000 -0.00003 -0.00003 2.05267 R4 2.93932 -0.00001 0.00000 -0.00002 -0.00002 2.93929 R5 2.06488 -0.00001 0.00000 -0.00003 -0.00003 2.06485 R6 2.94636 0.00008 0.00000 0.00067 0.00067 2.94703 R7 2.85942 -0.00005 0.00000 -0.00030 -0.00030 2.85912 R8 2.93932 -0.00001 0.00000 -0.00002 -0.00002 2.93929 R9 2.06488 -0.00001 0.00000 -0.00003 -0.00003 2.06485 R10 2.94636 0.00008 0.00000 0.00067 0.00067 2.94703 R11 2.05269 -0.00001 0.00000 -0.00003 -0.00003 2.05267 R12 2.07260 -0.00001 0.00000 -0.00004 -0.00004 2.07256 R13 2.06778 -0.00002 0.00000 -0.00004 -0.00004 2.06774 R14 2.94192 0.00003 0.00000 0.00004 0.00004 2.94196 R15 2.07260 -0.00001 0.00000 -0.00004 -0.00004 2.07256 R16 2.06778 -0.00002 0.00000 -0.00004 -0.00004 2.06774 R17 2.07101 -0.00002 0.00000 -0.00010 -0.00010 2.07091 R18 2.90925 -0.00003 0.00000 -0.00030 -0.00030 2.90895 R19 2.87447 -0.00005 0.00000 -0.00024 -0.00024 2.87424 R20 2.07101 -0.00002 0.00000 -0.00010 -0.00010 2.07091 R21 2.87447 -0.00005 0.00000 -0.00024 -0.00024 2.87424 R22 2.26309 -0.00001 0.00000 0.00000 0.00000 2.26308 R23 2.62703 -0.00001 0.00000 -0.00002 -0.00002 2.62701 R24 2.26309 -0.00001 0.00000 0.00000 0.00000 2.26308 R25 2.62703 -0.00001 0.00000 -0.00002 -0.00002 2.62701 A1 1.99847 0.00000 0.00000 0.00004 0.00004 1.99851 A2 2.11883 0.00001 0.00000 0.00010 0.00010 2.11893 A3 2.16588 -0.00001 0.00000 -0.00014 -0.00014 2.16574 A4 1.88686 0.00000 0.00000 0.00012 0.00012 1.88698 A5 1.96592 0.00001 0.00000 0.00029 0.00029 1.96621 A6 1.88950 0.00000 0.00000 0.00004 0.00004 1.88954 A7 1.94606 0.00000 0.00000 0.00006 0.00006 1.94612 A8 1.85682 -0.00001 0.00000 -0.00022 -0.00022 1.85660 A9 1.91460 0.00000 0.00000 -0.00031 -0.00031 1.91429 A10 1.88686 0.00000 0.00000 0.00012 0.00012 1.88698 A11 1.96592 0.00001 0.00000 0.00029 0.00029 1.96621 A12 1.88950 0.00000 0.00000 0.00004 0.00004 1.88954 A13 1.94606 0.00000 0.00000 0.00006 0.00006 1.94612 A14 1.85682 -0.00001 0.00000 -0.00022 -0.00022 1.85660 A15 1.91460 0.00000 0.00000 -0.00031 -0.00031 1.91429 A16 1.99847 0.00000 0.00000 0.00004 0.00004 1.99851 A17 2.16588 -0.00001 0.00000 -0.00014 -0.00014 2.16574 A18 2.11883 0.00001 0.00000 0.00010 0.00010 2.11893 A19 1.91118 0.00000 0.00000 0.00001 0.00001 1.91120 A20 1.90283 -0.00001 0.00000 -0.00008 -0.00008 1.90276 A21 1.91084 0.00000 0.00000 0.00001 0.00001 1.91085 A22 1.86697 -0.00001 0.00000 -0.00014 -0.00014 1.86683 A23 1.93660 0.00001 0.00000 0.00011 0.00011 1.93670 A24 1.93469 0.00001 0.00000 0.00008 0.00008 1.93477 A25 1.91084 0.00000 0.00000 0.00001 0.00001 1.91085 A26 1.91118 0.00000 0.00000 0.00001 0.00001 1.91120 A27 1.90283 -0.00001 0.00000 -0.00008 -0.00008 1.90276 A28 1.93660 0.00001 0.00000 0.00011 0.00011 1.93670 A29 1.93469 0.00001 0.00000 0.00008 0.00008 1.93477 A30 1.86697 -0.00001 0.00000 -0.00014 -0.00014 1.86683 A31 1.90774 -0.00001 0.00000 -0.00049 -0.00049 1.90725 A32 1.91588 0.00000 0.00000 -0.00001 -0.00001 1.91587 A33 1.96289 -0.00002 0.00000 -0.00038 -0.00038 1.96251 A34 1.97096 0.00001 0.00000 0.00043 0.00043 1.97140 A35 1.88342 0.00001 0.00000 0.00040 0.00040 1.88381 A36 1.82260 0.00001 0.00000 0.00009 0.00009 1.82269 A37 1.91588 0.00000 0.00000 -0.00001 -0.00001 1.91587 A38 1.90774 -0.00001 0.00000 -0.00049 -0.00049 1.90725 A39 1.96289 -0.00002 0.00000 -0.00038 -0.00038 1.96251 A40 1.97096 0.00001 0.00000 0.00043 0.00043 1.97140 A41 1.82260 0.00001 0.00000 0.00009 0.00009 1.82269 A42 1.88342 0.00001 0.00000 0.00040 0.00040 1.88381 A43 2.24492 0.00002 0.00000 0.00011 0.00011 2.24503 A44 1.91704 -0.00002 0.00000 -0.00010 -0.00010 1.91694 A45 2.12122 0.00000 0.00000 -0.00001 -0.00001 2.12121 A46 2.24492 0.00002 0.00000 0.00011 0.00011 2.24503 A47 1.91704 -0.00002 0.00000 -0.00010 -0.00010 1.91694 A48 2.12122 0.00000 0.00000 -0.00001 -0.00001 2.12121 A49 1.94515 0.00002 0.00000 0.00007 0.00007 1.94522 D1 -1.00664 0.00001 0.00000 0.00013 0.00013 -1.00651 D2 3.11835 0.00000 0.00000 -0.00022 -0.00022 3.11813 D3 0.99814 0.00000 0.00000 -0.00004 -0.00004 0.99810 D4 2.13270 0.00001 0.00000 0.00011 0.00011 2.13281 D5 -0.02550 -0.00001 0.00000 -0.00024 -0.00024 -0.02574 D6 -2.14571 0.00000 0.00000 -0.00006 -0.00006 -2.14577 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.13927 0.00000 0.00000 -0.00002 -0.00002 3.13925 D9 -3.13927 0.00000 0.00000 0.00002 0.00002 -3.13925 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.08065 0.00000 0.00000 0.00001 0.00001 3.08066 D12 -1.16538 -0.00001 0.00000 -0.00020 -0.00020 -1.16558 D13 0.95382 -0.00001 0.00000 -0.00014 -0.00014 0.95368 D14 -1.03239 0.00002 0.00000 0.00049 0.00049 -1.03190 D15 1.00476 0.00000 0.00000 0.00029 0.00029 1.00505 D16 3.12397 0.00001 0.00000 0.00034 0.00034 3.12431 D17 1.05448 0.00001 0.00000 0.00001 0.00001 1.05449 D18 3.09163 -0.00001 0.00000 -0.00019 -0.00019 3.09144 D19 -1.07235 0.00000 0.00000 -0.00013 -0.00013 -1.07248 D20 -0.94873 0.00000 0.00000 0.00007 0.00007 -0.94866 D21 -3.11943 0.00000 0.00000 -0.00013 -0.00013 -3.11956 D22 1.07226 0.00001 0.00000 -0.00006 -0.00006 1.07221 D23 1.07566 0.00000 0.00000 0.00012 0.00012 1.07578 D24 -1.09504 0.00000 0.00000 -0.00009 -0.00009 -1.09512 D25 3.09666 0.00001 0.00000 -0.00001 -0.00001 3.09665 D26 -3.10029 0.00000 0.00000 -0.00011 -0.00011 -3.10040 D27 1.01219 0.00000 0.00000 -0.00032 -0.00032 1.01188 D28 -1.07930 0.00000 0.00000 -0.00024 -0.00024 -1.07954 D29 1.00664 -0.00001 0.00000 -0.00013 -0.00013 1.00651 D30 -2.13270 -0.00001 0.00000 -0.00011 -0.00011 -2.13281 D31 -3.11835 0.00000 0.00000 0.00022 0.00022 -3.11813 D32 0.02550 0.00001 0.00000 0.00024 0.00024 0.02574 D33 -0.99814 0.00000 0.00000 0.00004 0.00004 -0.99810 D34 2.14571 0.00000 0.00000 0.00006 0.00006 2.14577 D35 -0.95382 0.00001 0.00000 0.00014 0.00014 -0.95368 D36 -3.08065 0.00000 0.00000 -0.00001 -0.00001 -3.08066 D37 1.16538 0.00001 0.00000 0.00020 0.00020 1.16558 D38 -3.12397 -0.00001 0.00000 -0.00034 -0.00034 -3.12431 D39 1.03239 -0.00002 0.00000 -0.00049 -0.00049 1.03190 D40 -1.00476 0.00000 0.00000 -0.00029 -0.00029 -1.00505 D41 1.07235 0.00000 0.00000 0.00013 0.00013 1.07248 D42 -1.05448 -0.00001 0.00000 -0.00001 -0.00001 -1.05449 D43 -3.09163 0.00001 0.00000 0.00019 0.00019 -3.09144 D44 3.11943 0.00000 0.00000 0.00013 0.00013 3.11956 D45 0.94873 0.00000 0.00000 -0.00007 -0.00007 0.94866 D46 -1.07226 -0.00001 0.00000 0.00006 0.00006 -1.07221 D47 1.09504 0.00000 0.00000 0.00009 0.00009 1.09512 D48 -1.07566 0.00000 0.00000 -0.00012 -0.00012 -1.07578 D49 -3.09666 -0.00001 0.00000 0.00001 0.00001 -3.09665 D50 -1.01219 0.00000 0.00000 0.00032 0.00032 -1.01188 D51 3.10029 0.00000 0.00000 0.00011 0.00011 3.10040 D52 1.07930 0.00000 0.00000 0.00024 0.00024 1.07954 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.11149 0.00000 0.00000 0.00009 0.00009 2.11159 D55 -2.09988 0.00000 0.00000 0.00004 0.00004 -2.09984 D56 -2.11149 0.00000 0.00000 -0.00009 -0.00009 -2.11159 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.07182 0.00000 0.00000 -0.00005 -0.00005 2.07176 D59 2.09988 0.00000 0.00000 -0.00004 -0.00004 2.09984 D60 -2.07182 0.00000 0.00000 0.00005 0.00005 -2.07176 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.13353 -0.00001 0.00000 -0.00034 -0.00034 2.13319 D64 -2.10803 0.00001 0.00000 0.00041 0.00041 -2.10762 D65 -2.13353 0.00001 0.00000 0.00034 0.00034 -2.13319 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.04163 0.00002 0.00000 0.00075 0.00075 2.04237 D68 2.10803 -0.00001 0.00000 -0.00041 -0.00041 2.10762 D69 -2.04163 -0.00002 0.00000 -0.00075 -0.00075 -2.04237 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.04592 -0.00001 0.00000 -0.00137 -0.00137 -1.04730 D72 2.09124 0.00000 0.00000 -0.00119 -0.00119 2.09005 D73 1.05962 -0.00003 0.00000 -0.00195 -0.00195 1.05767 D74 -2.08640 -0.00002 0.00000 -0.00178 -0.00178 -2.08818 D75 -3.12235 -0.00001 0.00000 -0.00121 -0.00121 -3.12356 D76 0.01482 0.00000 0.00000 -0.00103 -0.00103 0.01378 D77 1.04592 0.00001 0.00000 0.00137 0.00137 1.04730 D78 -2.09124 0.00000 0.00000 0.00119 0.00119 -2.09005 D79 3.12235 0.00001 0.00000 0.00121 0.00121 3.12356 D80 -0.01482 0.00000 0.00000 0.00103 0.00103 -0.01378 D81 -1.05962 0.00003 0.00000 0.00195 0.00195 -1.05767 D82 2.08640 0.00002 0.00000 0.00178 0.00178 2.08818 D83 -0.02548 0.00000 0.00000 0.00178 0.00178 -0.02370 D84 3.11205 0.00001 0.00000 0.00194 0.00194 3.11399 D85 0.02548 0.00000 0.00000 -0.00178 -0.00178 0.02370 D86 -3.11205 -0.00001 0.00000 -0.00194 -0.00194 -3.11399 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002932 0.001800 NO RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-2.904121D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RB3LYP|6-31G(d)|C10H10O3|XO213|27- Nov-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,1.4665713881,0.9796085272,0.669 6015829|C,0.0928255128,1.0721322785,1.2971791059|C,0.0928255128,1.0721 322788,-1.2971791057|C,1.4665713881,0.9796085274,-0.6696015827|H,2.364 1893429,0.9212506594,1.2785268572|H,2.3641893429,0.9212506597,-1.27852 6857|C,-0.5892653114,2.3701871004,0.7783973674|H,-1.6118144492,2.42841 42795,1.1707095625|H,-0.0479086226,3.2377051658,1.1678433058|C,-0.5892 653114,2.3701871005,-0.7783973669|H,-1.6118144492,2.4284142797,-1.1707 09562|H,-0.0479086226,3.237705166,-1.1678433052|H,0.1266087299,1.04636 28189,-2.3890389656|H,0.1266087299,1.0463628185,2.3890389658|C,-0.7663 405315,-0.1172360661,-0.7697550008|H,-1.7736983641,-0.0538377843,-1.19 66986969|C,-0.7663405315,-0.1172360662,0.7697550008|H,-1.7736983641,-0 .0538377845,1.1966986969|C,-0.1818638408,-1.4694635162,-1.1487434908|C ,-0.1818638408,-1.4694635164,1.1487434905|O,0.0294315427,-1.9129306472 ,-2.2409311548|O,0.0294315427,-1.9129306477,2.2409311545|O,0.110878633 8,-2.1955789127,-0.0000000002||Version=EM64W-G09RevD.01|State=1-A'|HF= -612.7582899|RMSD=2.375e-009|RMSF=4.906e-005|ZeroPoint=0.1862185|Therm al=0.1956844|Dipole=-0.5677072,1.8911584,0.|DipoleDeriv=0.1106998,-0.0 139125,0.0036068,-0.0235588,-0.2460673,0.0089583,0.001843,0.0099845,0. 0023818,0.0135777,0.0911887,-0.0136181,0.0442409,0.2049302,-0.0016253, -0.0357475,0.0773158,0.1638165,0.0135777,0.0911887,0.0136181,0.0442409 ,0.2049302,0.0016253,0.0357475,-0.0773158,0.1638165,0.1106998,-0.01391 25,-0.0036068,-0.0235588,-0.2460673,-0.0089583,-0.001843,-0.0099845,0. 0023818,-0.0643897,0.0054518,-0.0458601,0.0097099,0.1356134,0.0049505, -0.0576069,0.0034537,0.0105599,-0.0643897,0.0054518,0.0458601,0.009709 9,0.1356134,-0.0049505,0.0576069,-0.0034537,0.0105599,0.1349196,-0.023 7683,0.0033923,-0.0045715,0.0939268,0.0596872,0.015249,-0.0140946,0.04 87901,-0.141593,0.0478563,0.0989967,0.0106912,0.0312093,-0.0052463,0.0 414119,-0.0047755,-0.0071059,0.0141837,-0.0712408,-0.0528565,-0.044767 7,-0.1140042,-0.0556886,-0.0151504,-0.036686,-0.0085626,0.1349196,-0.0 237683,-0.0033923,-0.0045715,0.0939268,-0.0596872,-0.015249,0.0140946, 0.0487901,-0.141593,0.0478563,-0.0989967,0.0106912,0.0312093,0.0052463 ,-0.0414119,0.0047755,-0.0071059,0.0141837,-0.0712408,0.0528565,-0.044 7677,-0.1140042,0.0556886,0.0151504,0.036686,-0.0085626,0.0243156,-0.0 073538,0.0119674,0.0018235,0.0192424,-0.0210153,0.0011978,0.007922,-0. 1169804,0.0243156,-0.0073538,-0.0119674,0.0018235,0.0192424,0.0210153, -0.0011978,-0.007922,-0.1169804,0.0692409,0.0882686,0.0147242,0.078182 5,-0.2754219,0.0018713,0.0141962,-0.0094756,-0.0188901,-0.0666965,-0.0 036196,-0.0728645,-0.0027105,0.0353867,-0.010697,-0.0285441,-0.0216475 ,0.0087647,0.0692409,0.0882686,-0.0147242,0.0781825,-0.2754219,-0.0018 713,-0.0141962,0.0094756,-0.0188901,-0.0666965,-0.0036196,0.0728645,-0 .0027105,0.0353867,0.010697,0.0285441,0.0216475,0.0087647,0.3443529,-0 .3790775,0.0662175,-0.1844052,1.1456401,-0.1261058,-0.0109253,0.198425 3,1.8525172,0.3443529,-0.3790775,-0.0662175,-0.1844052,1.1456401,0.126 1058,0.0109253,-0.1984253,1.8525172,-0.3397569,0.1350124,0.114214,0.05 15642,-0.664794,-0.2974721,0.0364295,-0.2652089,-1.0812716,-0.3397569, 0.1350124,-0.114214,0.0515642,-0.664794,0.2974721,-0.0364295,0.2652089 ,-1.0812716,-0.197708,0.2623894,0.,0.1276031,-0.7313228,0.,0.,0.,-1.70 80392|Polar=82.907383,-3.103516,93.8113123,0.,0.,111.002856|PG=CS [SG( O1),X(C10H10O2)]|NImag=0||0.59808370,-0.02753789,0.15262496,0.09629315 ,-0.00648947,0.82919656,-0.17742967,0.00666193,0.03442174,0.43600541,0 .00604970,-0.06574872,-0.00206258,-0.00780989,0.38745778,0.04065022,-0 .00320672,-0.11409623,-0.01879705,-0.00451284,0.65880057,0.00320016,-0 .00028540,-0.02346206,-0.00888785,0.00043466,-0.00026446,0.43600541,0. 00042520,0.00289014,0.00192243,0.00043466,-0.01014234,0.00023582,-0.00 780989,0.38745778,-0.03455521,0.00208509,-0.02088648,0.00026446,-0.000 23582,-0.00335988,0.01879705,0.00451284,0.65880057,-0.11402864,0.00300 769,0.00107706,0.00320016,0.00042520,0.03455521,-0.17742967,0.00604970 ,-0.04065022,0.59808370,0.00300769,-0.05712381,-0.00035024,-0.00028540 ,0.00289014,-0.00208509,0.00666193,-0.06574872,0.00320672,-0.02753789, 0.15262496,-0.00107706,0.00035024,-0.53353584,0.02346206,-0.00192243,- 0.02088648,-0.03442174,0.00206258,-0.11409623,-0.09629315,0.00648947,0 .82919656,-0.25403815,0.01415659,-0.13362009,-0.01274785,0.00106042,-0 .01454202,0.00150669,0.00053194,0.00035194,0.00488731,0.00006442,0.002 24576,0.26305638,0.01458368,-0.03477079,0.00904044,0.00129931,0.004142 31,0.00084293,0.00097848,0.01144943,-0.00011004,-0.00028458,0.00563172 ,-0.00033765,-0.01554803,0.02328497,-0.13005939,0.00823007,-0.14599033 ,0.01197711,-0.00071807,0.01019312,0.00254593,-0.00014982,-0.00550136, -0.02912267,0.00198616,-0.01113034,0.14288860,-0.00937127,0.15171232,0 .00488731,0.00006442,-0.00224576,0.00150669,0.00053194,-0.00035194,-0. 01274785,0.00106042,0.01454202,-0.25403815,0.01415659,0.13362009,0.000 78247,-0.00044628,0.00042633,0.26305638,-0.00028458,0.00563172,0.00033 765,0.00097848,0.01144943,0.00011004,0.00129931,0.00414231,-0.00084293 ,0.01458368,-0.03477079,-0.00904044,-0.00044628,-0.00693253,-0.0000383 1,-0.01554803,0.02328497,0.02912267,-0.00198616,-0.01113034,-0.0025459 3,0.00014982,-0.00550136,-0.01197711,0.00071807,0.01019312,0.13005939, -0.00823007,-0.14599033,-0.00042633,0.00003831,0.00123659,-0.14288860, 0.00937127,0.15171232,-0.02416912,0.02659692,-0.00196652,-0.08361527,0 .03237888,-0.01069266,-0.00085283,0.00035183,0.01348939,-0.00206518,-0 .00015331,0.00012480,-0.00229703,0.00036395,0.00151406,0.00015073,-0.0 0147620,-0.00026252,0.57926593,0.01315800,-0.00410129,-0.00625843,0.02 326431,-0.12562102,0.02017586,-0.00380572,0.00232917,-0.02755001,0.000 06197,0.00271748,0.00447977,-0.00115961,-0.00110419,0.00031638,-0.0000 3937,-0.00034737,0.00037395,0.05791109,0.51163537,-0.00159950,-0.01006 565,0.00831847,-0.00413225,0.01631514,-0.08775218,0.00960890,-0.012787 50,-0.01665960,-0.00091302,-0.00119604,-0.00554591,0.00144468,0.000884 27,-0.00052737,-0.00043686,0.00139109,-0.00024339,-0.03299251,0.064681 56,0.44953533,-0.00023701,0.00292249,-0.00093119,-0.01391396,0.0004547 0,0.00447629,0.00022464,0.00023763,-0.00053771,-0.00045553,0.00030879, -0.00067201,-0.00038675,0.00020375,0.00024681,0.00004986,-0.00027765,0 .00008686,-0.27546502,0.00875412,0.08645737,0.29858581,0.00168271,-0.0 0387391,0.00264526,0.02766027,-0.00395490,-0.01002510,0.00072078,-0.00 089566,-0.00004841,0.00032573,0.00029026,-0.00061865,0.00087398,-0.000 11641,-0.00053379,-0.00008519,0.00033400,-0.00011139,0.00681236,-0.050 01474,-0.00563528,-0.01202616,0.05247208,-0.00022115,0.00223728,0.0000 5579,-0.01168664,0.00090335,0.00415182,0.00037506,0.00107870,-0.003703 88,-0.00121174,0.00056814,-0.00015109,-0.00029785,-0.00013300,0.000128 29,0.00004516,-0.00014098,0.00008452,0.08554645,-0.00563308,-0.0792666 8,-0.09098161,0.00362737,0.08856524,0.00133514,0.00081291,0.00014272,0 .00652972,0.01322442,0.00569679,0.00020692,0.00028975,0.00074075,-0.00 004025,-0.00030270,-0.00017145,0.00007395,0.00002105,-0.00011425,-0.00 001421,0.00003206,0.00001153,-0.11987192,-0.10799548,-0.04649253,-0.01 538841,-0.02564724,-0.01075053,0.12491947,-0.00149962,0.00107395,0.001 28970,-0.01234363,-0.02260369,-0.00874315,0.00091150,-0.00020839,0.000 04617,-0.00039740,0.00054605,-0.00106622,0.00021969,-0.00021436,-0.000 07941,0.00004379,-0.00010427,-0.00003707,-0.10610152,-0.21407483,-0.07 571499,0.00068463,0.00257652,0.00130255,0.11464483,0.23286080,0.000662 29,-0.00028347,0.00024167,0.00651572,0.00991070,0.00401301,-0.00123625 ,0.00090125,-0.00382929,-0.00035843,0.00016430,-0.00004669,-0.00000039 ,-0.00011849,0.00005910,0.00010022,-0.00001213,0.00005744,-0.04610038, -0.07473995,-0.07909913,0.00528199,0.00965770,0.00428596,0.05023601,0. 07706151,0.08984416,-0.00206518,-0.00015331,-0.00012480,-0.00085283,0. 00035183,-0.01348939,-0.08361527,0.03237888,0.01069266,-0.02416912,0.0 2659692,0.00196652,0.00015073,-0.00147620,0.00026252,-0.00229703,0.000 36395,-0.00151406,-0.07978267,-0.00114599,-0.00065207,0.00259903,0.000 03957,0.02789702,-0.00005687,0.00063028,-0.01508086,0.57926593,0.00006 197,0.00271748,-0.00447977,-0.00380572,0.00232917,0.02755001,0.0232643 1,-0.12562102,-0.02017586,0.01315800,-0.00410129,0.00625843,-0.0000393 7,-0.00034737,-0.00037395,-0.00115961,-0.00110419,-0.00031638,-0.00114 599,-0.08013897,0.00448271,-0.00072539,-0.00051172,-0.00043652,0.00187 398,0.00279466,-0.02368144,0.05791109,0.51163537,0.00091302,0.00119604 ,-0.00554591,-0.00960890,0.01278750,-0.01665960,0.00413225,-0.01631514 ,-0.08775218,0.00159950,0.01006565,0.00831847,0.00043686,-0.00139109,- 0.00024339,-0.00144468,-0.00088427,-0.00052737,0.00065207,-0.00448271, -0.16084549,-0.00320221,0.00070768,-0.01202135,0.00154076,0.00251080,- 0.01337087,0.03299251,-0.06468156,0.44953533,-0.00045553,0.00030879,0. 00067201,0.00022464,0.00023763,0.00053771,-0.01391396,0.00045470,-0.00 447629,-0.00023701,0.00292249,0.00093119,0.00004986,-0.00027765,-0.000 08686,-0.00038675,0.00020375,-0.00024681,0.00259903,-0.00072539,0.0032 0221,0.00191016,0.00004474,0.00001285,0.00053515,0.00048916,0.00013235 ,-0.27546502,0.00875412,-0.08645737,0.29858581,0.00032573,0.00029026,0 .00061865,0.00072078,-0.00089566,0.00004841,0.02766027,-0.00395490,0.0 1002510,0.00168271,-0.00387391,-0.00264526,-0.00008519,0.00033400,0.00 011139,0.00087398,-0.00011641,0.00053379,0.00003957,-0.00051172,-0.000 70768,0.00004474,0.00106780,-0.00017222,0.00020073,0.00004824,-0.00074 732,0.00681236,-0.05001474,0.00563528,-0.01202616,0.05247208,0.0012117 4,-0.00056814,-0.00015109,-0.00037506,-0.00107870,-0.00370388,0.011686 64,-0.00090335,0.00415182,0.00022115,-0.00223728,0.00005579,-0.0000451 6,0.00014098,0.00008452,0.00029785,0.00013300,0.00012829,-0.02789702,0 .00043652,-0.01202135,-0.00001285,0.00017222,0.00111297,-0.00050482,0. 00042088,-0.00369706,-0.08554645,0.00563308,-0.07926668,0.09098161,-0. 00362737,0.08856524,-0.00004025,-0.00030270,0.00017145,0.00020692,0.00 028975,-0.00074075,0.00652972,0.01322442,-0.00569679,0.00133514,0.0008 1291,-0.00014272,-0.00001421,0.00003206,-0.00001153,0.00007395,0.00002 105,0.00011425,-0.00005687,0.00187398,-0.00154076,0.00053515,0.0002007 3,0.00050482,0.00158164,0.00032470,-0.00005273,-0.11987192,-0.10799548 ,0.04649253,-0.01538841,-0.02564724,0.01075053,0.12491947,-0.00039740, 0.00054605,0.00106622,0.00091150,-0.00020839,-0.00004617,-0.01234363,- 0.02260369,0.00874315,-0.00149962,0.00107395,-0.00128970,0.00004379,-0 .00010427,0.00003707,0.00021969,-0.00021436,0.00007941,0.00063028,0.00 279466,-0.00251080,0.00048916,0.00004824,-0.00042088,0.00032470,0.0014 6645,-0.00032043,-0.10610152,-0.21407483,0.07571499,0.00068463,0.00257 652,-0.00130255,0.11464483,0.23286080,0.00035843,-0.00016430,-0.000046 69,0.00123625,-0.00090125,-0.00382929,-0.00651572,-0.00991070,0.004013 01,-0.00066229,0.00028347,0.00024167,-0.00010022,0.00001213,0.00005744 ,0.00000039,0.00011849,0.00005910,0.01508086,0.02368144,-0.01337087,-0 .00013235,0.00074732,-0.00369706,0.00005273,0.00032043,0.00143687,0.04 610038,0.07473995,-0.07909913,-0.00528199,-0.00965770,0.00428596,-0.05 023601,-0.07706151,0.08984416,-0.00672975,0.00049773,-0.00160206,-0.00 079650,-0.00009675,-0.00010152,-0.05090538,0.00043831,0.00907757,0.002 94703,-0.00042282,-0.03306208,0.00013380,-0.00001106,-0.00176594,0.001 37583,-0.00007495,0.00080791,-0.00054000,0.00275835,0.00011920,-0.0000 0213,-0.00005920,0.00051675,-0.00006204,0.00004766,0.00051364,-0.00068 907,-0.00022654,0.01459601,0.00018933,-0.00067777,-0.00009120,0.000492 84,-0.00031618,-0.00056693,0.05661168,0.00062426,0.00105413,0.00022580 ,-0.00003582,-0.00067455,0.00010319,0.00068731,-0.04759918,-0.00725382 ,-0.00028962,-0.00108955,0.00247686,0.00002103,0.00038901,0.00014241,- 0.00014745,-0.00002167,-0.00008071,0.00294725,-0.00457002,-0.00021706, -0.00002978,-0.00009974,-0.00112915,0.00008101,-0.00003365,-0.00101617 ,0.00052888,0.00007641,-0.02869758,-0.00007532,0.00097543,0.00066971,- 0.00086172,0.00095727,0.00041274,0.00019370,0.05281853,-0.00256753,0.0 0013592,-0.00006331,-0.00002488,0.00000392,0.00090367,0.00656146,-0.00 496224,-0.32008958,0.00158177,-0.00021128,-0.00952490,0.00016401,-0.00 001452,-0.00049758,-0.00016533,-0.00000390,0.00084177,0.00063553,-0.00 103874,0.00091321,-0.00002216,-0.00006084,-0.00024906,0.00006351,-0.00 000140,-0.00021849,0.00026476,-0.00013188,-0.00725735,0.00041161,-0.00 009096,0.00033972,-0.00024867,-0.00032309,0.00043477,-0.00869166,0.005 62708,0.34289887,0.00294703,-0.00042282,0.03306208,-0.05090538,0.00043 831,-0.00907757,-0.00079650,-0.00009675,0.00010152,-0.00672975,0.00049 773,0.00160206,0.00137583,-0.00007495,-0.00080791,0.00013380,-0.000011 06,0.00176594,-0.00068907,-0.00022654,-0.01459601,0.00018933,-0.000677 77,0.00009120,0.00049284,-0.00031618,0.00056693,-0.00054000,0.00275835 ,-0.00011920,-0.00000213,-0.00005920,-0.00051675,-0.00006204,0.0000476 6,-0.00051364,0.00014197,0.00000498,0.00001575,0.05661168,-0.00028962, -0.00108955,-0.00247686,0.00068731,-0.04759918,0.00725382,-0.00003582, -0.00067455,-0.00010319,0.00062426,0.00105413,-0.00022580,-0.00014745, -0.00002167,0.00008071,0.00002103,0.00038901,-0.00014241,0.00052888,0. 00007641,0.02869758,-0.00007532,0.00097543,-0.00066971,-0.00086172,0.0 0095727,-0.00041274,0.00294725,-0.00457002,0.00021706,-0.00002978,-0.0 0009974,0.00112915,0.00008101,-0.00003365,0.00101617,0.00000498,0.0001 1934,-0.00003095,0.00019370,0.05281853,-0.00158177,0.00021128,-0.00952 490,-0.00656146,0.00496224,-0.32008958,0.00002488,-0.00000392,0.000903 67,0.00256753,-0.00013592,-0.00006331,0.00016533,0.00000390,0.00084177 ,-0.00016401,0.00001452,-0.00049758,-0.00026476,0.00013188,-0.00725735 ,-0.00041161,0.00009096,0.00033972,0.00024867,0.00032309,0.00043477,-0 .00063553,0.00103874,0.00091321,0.00002216,0.00006084,-0.00024906,-0.0 0006351,0.00000140,-0.00021849,-0.00001575,0.00003095,0.00001613,0.008 69166,-0.00562708,0.34289887,-0.00178526,0.00149269,0.00172702,0.00017 742,-0.00043964,-0.01652382,-0.08690699,-0.03648131,0.01406668,-0.0284 8141,-0.02294414,0.00107051,0.00034530,0.00129416,0.00032578,-0.002181 46,-0.00056737,-0.00154667,0.00154587,0.00061258,-0.00002808,-0.000079 68,-0.00044764,0.00027532,-0.00028916,0.00013770,0.00015695,0.00684770 ,0.00667698,-0.00332754,0.00073818,0.00135919,-0.00016615,-0.00098120, 0.00320186,0.00130745,-0.00123460,-0.00128560,0.00049039,-0.00132405,- 0.00295845,-0.00111827,0.54121972,-0.00002809,0.00290772,0.00333591,0. 00142876,0.00292174,-0.02528099,-0.02142446,-0.10211015,0.01390658,-0. 00789996,0.00036150,-0.00484507,-0.00003161,-0.00063291,0.00009884,0.0 0076006,-0.00122798,0.00027168,-0.00028358,0.00039276,0.00150068,-0.00 025337,-0.00002301,0.00003097,-0.00016583,0.00045702,0.00032401,-0.014 96758,-0.03846387,0.00846981,-0.00134627,0.00190644,0.00062486,0.00289 292,-0.00524894,-0.00289451,-0.00043881,-0.00165818,0.00126319,-0.0032 0864,-0.00394904,-0.00085840,-0.03537343,0.45144229,0.00089173,-0.0010 1740,-0.00530381,-0.01284696,-0.01092171,-0.01649442,0.00798932,0.0152 7768,-0.08673338,0.00036395,-0.01033507,0.00807005,0.00062501,0.001425 99,-0.00025866,-0.00133263,0.00095790,-0.00048973,0.00019281,0.0007150 6,-0.00008615,0.00048813,-0.00040517,0.00004022,-0.00009605,0.00086105 ,-0.00019495,-0.00492520,-0.00597918,0.00499274,-0.00006965,0.00072758 ,0.00013605,0.00061230,-0.00240200,-0.00056419,0.01893139,0.02639497,- 0.00913278,-0.00024536,-0.00021279,0.00086375,0.07817963,-0.00619288,0 .48288055,-0.00036487,-0.00007847,0.00046044,-0.00001676,-0.00044219,0 .00056327,-0.01844290,-0.00085803,-0.00609105,-0.00090829,-0.00313575, 0.00151517,0.00009025,0.00031003,-0.00008626,-0.00052962,-0.00016749,- 0.00033965,0.00005057,0.00026881,-0.00044427,0.00017691,-0.00007887,0. 00000346,0.00002153,0.00002738,0.00006628,0.00095298,0.00183725,-0.000 20764,0.00060444,-0.00065385,0.00000053,0.00028805,0.00023892,0.000337 38,0.00048762,0.00039785,0.00031028,0.00004378,0.00004263,0.00004134,- 0.26986673,0.01908693,-0.09603817,0.29148857,-0.00013403,0.00033290,-0 .00041232,-0.00085376,-0.00061059,-0.00049320,-0.02440721,-0.00069508, -0.00915701,-0.00215508,-0.00337663,0.00220785,0.00009994,0.00032294,- 0.00007358,-0.00073711,0.00000469,-0.00046660,0.00040200,0.00017397,-0 .00046366,0.00007167,-0.00024833,-0.00002348,0.00000739,0.00003342,0.0 0009656,-0.00144881,0.00176023,-0.00068579,0.00082731,-0.00043170,0.00 017591,0.00015418,0.00041169,0.00021915,0.00076006,0.00111550,0.000103 22,-0.00001945,-0.00024106,-0.00009696,0.02149860,-0.04597994,0.004508 81,-0.01838989,0.05433682,0.00100544,0.00029553,-0.00009093,0.00005813 ,0.00118776,-0.00322364,0.01203155,0.00072329,0.00476848,0.00070092,0. 00226811,0.00008325,-0.00007244,-0.00013028,0.00007656,0.00026808,-0.0 0012923,0.00012640,-0.00030139,0.00029713,0.00001570,0.00006778,-0.000 05004,-0.00002089,0.00009413,-0.00008359,0.00000422,-0.00038885,-0.000 70030,0.00018791,-0.00006213,-0.00017500,0.00013900,0.00021128,-0.0001 7799,-0.00005289,-0.00004504,-0.00066471,0.00055939,-0.00063403,-0.000 82403,-0.00035284,-0.09397053,0.00366529,-0.08585675,0.10086715,-0.007 65035,0.09376497,-0.02848141,-0.02294414,-0.00107051,-0.08690699,-0.03 648131,-0.01406668,0.00017742,-0.00043964,0.01652382,-0.00178526,0.001 49269,-0.00172702,-0.00218146,-0.00056737,0.00154667,0.00034530,0.0012 9416,-0.00032578,0.00684770,0.00667698,0.00332754,0.00073818,0.0013591 9,0.00016615,-0.00098120,0.00320186,-0.00130745,0.00154587,0.00061258, 0.00002808,-0.00007968,-0.00044764,-0.00027532,-0.00028916,0.00013770, -0.00015695,-0.00132405,-0.00295845,0.00111827,-0.00123460,-0.00128560 ,-0.00049039,-0.08424106,0.00099585,0.00133655,0.00469045,-0.00198347, -0.02707916,0.54121972,-0.00789996,0.00036150,0.00484507,-0.02142446,- 0.10211015,-0.01390658,0.00142876,0.00292174,0.02528099,-0.00002809,0. 00290772,-0.00333591,0.00076006,-0.00122798,-0.00027168,-0.00003161,-0 .00063291,-0.00009884,-0.01496758,-0.03846387,-0.00846981,-0.00134627, 0.00190644,-0.00062486,0.00289292,-0.00524894,0.00289451,-0.00028358,0 .00039276,-0.00150068,-0.00025337,-0.00002301,-0.00003097,-0.00016583, 0.00045702,-0.00032401,-0.00320864,-0.00394904,0.00085840,-0.00043881, -0.00165818,-0.00126319,0.00099585,-0.07850466,0.00662220,-0.00060337, 0.00019980,0.00283775,-0.03537343,0.45144229,-0.00036395,0.01033507,0. 00807005,-0.00798932,-0.01527768,-0.08673338,0.01284696,0.01092171,-0. 01649442,-0.00089173,0.00101740,-0.00530381,0.00133263,-0.00095790,-0. 00048973,-0.00062501,-0.00142599,-0.00025866,0.00492520,0.00597918,0.0 0499274,0.00006965,-0.00072758,0.00013605,-0.00061230,0.00240200,-0.00 056419,-0.00019281,-0.00071506,-0.00008615,-0.00048813,0.00040517,0.00 004022,0.00009605,-0.00086105,-0.00019495,0.00024536,0.00021279,0.0008 6375,-0.01893139,-0.02639497,-0.00913278,-0.00133655,-0.00662220,-0.16 168956,0.00310419,-0.00031901,-0.01055892,-0.07817963,0.00619288,0.482 88055,-0.00090829,-0.00313575,-0.00151517,-0.01844290,-0.00085803,0.00 609105,-0.00001676,-0.00044219,-0.00056327,-0.00036487,-0.00007847,-0. 00046044,-0.00052962,-0.00016749,0.00033965,0.00009025,0.00031003,0.00 008626,0.00095298,0.00183725,0.00020764,0.00060444,-0.00065385,-0.0000 0053,0.00028805,0.00023892,-0.00033738,0.00005057,0.00026881,0.0004442 7,0.00017691,-0.00007887,-0.00000346,0.00002153,0.00002738,-0.00006628 ,0.00004378,0.00004263,-0.00004134,0.00048762,0.00039785,-0.00031028,0 .00469045,-0.00060337,-0.00310419,0.00131132,0.00001146,0.00018587,-0. 26986673,0.01908693,0.09603817,0.29148857,-0.00215508,-0.00337663,-0.0 0220785,-0.02440721,-0.00069508,0.00915701,-0.00085376,-0.00061059,0.0 0049320,-0.00013403,0.00033290,0.00041232,-0.00073711,0.00000469,0.000 46660,0.00009994,0.00032294,0.00007358,-0.00144881,0.00176023,0.000685 79,0.00082731,-0.00043170,-0.00017591,0.00015418,0.00041169,-0.0002191 5,0.00040200,0.00017397,0.00046366,0.00007167,-0.00024833,0.00002348,0 .00000739,0.00003342,-0.00009656,-0.00001945,-0.00024106,0.00009696,0. 00076006,0.00111550,-0.00010322,-0.00198347,0.00019980,0.00031901,0.00 001146,0.00060780,-0.00027120,0.02149860,-0.04597994,-0.00450881,-0.01 838989,0.05433682,-0.00070092,-0.00226811,0.00008325,-0.01203155,-0.00 072329,0.00476848,-0.00005813,-0.00118776,-0.00322364,-0.00100544,-0.0 0029553,-0.00009093,-0.00026808,0.00012923,0.00012640,0.00007244,0.000 13028,0.00007656,0.00038885,0.00070030,0.00018791,0.00006213,0.0001750 0,0.00013900,-0.00021128,0.00017799,-0.00005289,0.00030139,-0.00029713 ,0.00001570,-0.00006778,0.00005004,-0.00002089,-0.00009413,0.00008359, 0.00000422,0.00063403,0.00082403,-0.00035284,0.00004504,0.00066471,0.0 0055939,0.02707916,-0.00283775,-0.01055892,-0.00018587,0.00027120,0.00 132698,0.09397053,-0.00366529,-0.08585675,-0.10086715,0.00765035,0.093 76497,-0.00003544,0.00131838,-0.00182115,-0.00077203,0.00040607,-0.002 48511,0.01493159,-0.01290995,-0.01205307,0.00176281,-0.00078520,0.0019 3443,-0.00021990,-0.00019017,-0.00024074,-0.00090306,-0.00070792,-0.00 004431,0.00007830,0.00040670,0.00135207,0.00003466,0.00006554,-0.00028 614,-0.00011218,0.00009208,-0.00013607,-0.00447283,-0.00479863,0.00283 288,0.00017581,0.00029247,0.00016250,0.00134092,-0.00222300,-0.0008707 1,0.00017100,0.00008089,0.00051164,-0.00059940,-0.00078553,-0.00034416 ,-0.10602877,0.02563077,0.01043786,-0.01193456,0.03068872,0.00914954,- 0.00256529,0.00087543,0.00922717,-0.00000090,0.00068125,-0.00004399,0. 27857729,0.00137129,-0.00051322,-0.00053563,0.00139040,-0.00114008,0.0 0264288,0.00137617,-0.03226945,0.00035550,-0.00175119,0.00078613,-0.00 095936,0.00019528,0.00023831,0.00053266,0.00097226,-0.00012876,0.00030 837,-0.00097125,-0.00078256,-0.00059685,-0.00021649,0.00008314,0.00011 607,0.00027486,-0.00019786,0.00038815,-0.00079663,-0.00154539,0.000185 23,0.00012857,-0.00013409,0.00026841,0.00021564,0.00063710,0.00008783, 0.00079163,0.00201795,-0.00095617,0.00074019,0.00133295,0.00067902,0.0 3273061,-0.14716252,-0.02510952,0.00059604,0.00003830,0.00233180,0.000 63132,-0.00327123,-0.01979972,0.00023595,-0.00187360,0.00288783,-0.140 62327,0.53870535,-0.00095860,0.00129959,-0.00022993,-0.00183481,0.0001 3220,-0.00589995,-0.00682777,0.00606442,0.00537557,0.00008428,-0.00055 207,0.00081895,-0.00001898,-0.00035114,-0.00029865,0.00068163,0.000277 41,-0.00008919,0.00185520,0.00098815,0.00059673,0.00014145,-0.00025944 ,-0.00015071,-0.00027694,0.00084980,-0.00051659,0.00114111,0.00297719, -0.00143428,0.00006492,-0.00022100,-0.00011058,-0.00000069,0.00089523, 0.00036673,0.00046292,0.00375986,-0.00221439,-0.00062935,-0.00120675,- 0.00055167,0.00345131,-0.00692054,-0.07812730,-0.00608954,0.01119994,0 .00272691,0.01384927,-0.02668971,-0.01593437,-0.00123476,0.00182819,-0 .00454311,-0.12163516,0.25500656,0.94599599,0.00176281,-0.00078520,-0. 00193443,0.01493159,-0.01290995,0.01205307,-0.00077203,0.00040607,0.00 248511,-0.00003544,0.00131838,0.00182115,-0.00090306,-0.00070792,0.000 04431,-0.00021990,-0.00019017,0.00024074,-0.00447283,-0.00479863,-0.00 283288,0.00017581,0.00029247,-0.00016250,0.00134092,-0.00222300,0.0008 7071,0.00007830,0.00040670,-0.00135207,0.00003466,0.00006554,0.0002861 4,-0.00011218,0.00009208,0.00013607,-0.00059940,-0.00078553,0.00034416 ,0.00017100,0.00008089,-0.00051164,-0.00256529,0.00087543,-0.00922717, -0.00000090,0.00068125,0.00004399,-0.10602877,0.02563077,-0.01043786,- 0.01193456,0.03068872,-0.00914954,0.00210631,-0.01753093,0.00897589,0. 27857729,-0.00175119,0.00078613,0.00095936,0.00137617,-0.03226945,-0.0 0035550,0.00139040,-0.00114008,-0.00264288,0.00137129,-0.00051322,0.00 053563,0.00097226,-0.00012876,-0.00030837,0.00019528,0.00023831,-0.000 53266,-0.00079663,-0.00154539,-0.00018523,0.00012857,-0.00013409,-0.00 026841,0.00021564,0.00063710,-0.00008783,-0.00097125,-0.00078256,0.000 59685,-0.00021649,0.00008314,-0.00011607,0.00027486,-0.00019786,-0.000 38815,0.00074019,0.00133295,-0.00067902,0.00079163,0.00201795,0.000956 17,0.00063132,-0.00327123,0.01979972,0.00023595,-0.00187360,-0.0028878 3,0.03273061,-0.14716252,0.02510952,0.00059604,0.00003830,-0.00233180, -0.01753093,0.03933206,-0.02352469,-0.14062327,0.53870535,-0.00008428, 0.00055207,0.00081895,0.00682777,-0.00606442,0.00537557,0.00183481,-0. 00013220,-0.00589995,0.00095860,-0.00129959,-0.00022993,-0.00068163,-0 .00027741,-0.00008919,0.00001898,0.00035114,-0.00029865,-0.00114111,-0 .00297719,-0.00143428,-0.00006492,0.00022100,-0.00011058,0.00000069,-0 .00089523,0.00036673,-0.00185520,-0.00098815,0.00059673,-0.00014145,0. 00025944,-0.00015071,0.00027694,-0.00084980,-0.00051659,0.00062935,0.0 0120675,-0.00055167,-0.00046292,-0.00375986,-0.00221439,-0.01384927,0. 02668971,-0.01593437,0.00123476,-0.00182819,-0.00454311,-0.00345131,0. 00692054,-0.07812730,0.00608954,-0.01119994,0.00272691,-0.00897589,0.0 2352469,-0.10871072,0.12163516,-0.25500656,0.94599599,-0.00014820,-0.0 0023260,0.00053355,-0.00001952,-0.00060646,0.00147508,-0.00209276,0.00 125223,0.00303267,-0.00060092,-0.00026449,-0.00043653,0.00009226,0.000 02098,0.00004470,0.00051460,0.00029746,-0.00002673,0.00010996,-0.00019 305,-0.00035826,0.00002803,-0.00007601,0.00002067,0.00001887,0.0000451 3,-0.00000154,0.00079093,0.00104596,-0.00073851,0.00005246,-0.00019678 ,-0.00005058,-0.00022152,0.00047780,0.00019554,-0.00029987,0.00024410, -0.00045855,0.00036816,0.00050256,0.00011698,0.01444062,0.01074598,0.0 1614941,0.00217614,-0.00369198,-0.00138579,0.00070122,0.00367969,-0.00 093193,-0.00003695,0.00006817,0.00034067,-0.10154767,0.06829051,0.1219 1819,0.00359851,0.00362078,-0.00063157,0.06454137,-0.00001850,0.000023 49,-0.00004965,0.00029568,0.00086093,-0.00170316,0.00117354,0.00377712 ,-0.00110441,0.00037427,-0.00047152,0.00040495,-0.00013249,-0.00005610 ,-0.00013627,-0.00031574,-0.00004286,-0.00010246,-0.00000207,0.0002591 9,0.00023335,0.00004295,0.00005449,-0.00004821,-0.00005941,-0.00009554 ,-0.00010072,-0.00059986,0.00025010,0.00018706,-0.00001414,0.00012211, -0.00004056,0.00001692,-0.00042333,-0.00010660,-0.00003278,0.00004309, -0.00008639,-0.00050853,-0.00069357,-0.00026801,0.01022542,-0.00566834 ,-0.03543894,0.00033351,-0.00060270,-0.00107557,0.00364299,-0.00605040 ,0.00124096,-0.00038791,0.00024130,-0.00201976,0.06700075,-0.21729785, -0.25733644,0.00431022,-0.00574761,-0.00024157,-0.07588057,0.19496342, 0.00069317,-0.00034828,-0.00013785,0.00136998,0.00087783,0.00006728,0. 00190633,0.00340199,-0.00294745,-0.00032723,-0.00029628,0.00050946,-0. 00008083,0.00013303,0.00012516,-0.00051581,-0.00020330,-0.00003650,-0. 00084498,0.00007502,-0.00009599,-0.00008028,0.00017955,0.00007717,0.00 007890,-0.00041314,0.00025311,-0.00038642,-0.00076403,0.00099487,0.000 05007,0.00010612,0.00003912,0.00008955,-0.00044427,-0.00009461,-0.0006 4070,-0.00193518,0.00150613,-0.00025803,-0.00012991,0.00008843,0.00770 065,-0.01788569,-0.01343376,0.00083968,-0.00036280,-0.00055486,0.00101 128,-0.00326556,-0.00073303,0.00003682,-0.00075766,-0.00049015,0.12695 431,-0.27278213,-0.67232955,-0.00883494,0.02268293,0.02483693,-0.13396 745,0.27953900,0.78703890,-0.00060092,-0.00026449,0.00043653,-0.002092 76,0.00125223,-0.00303267,-0.00001952,-0.00060646,-0.00147508,-0.00014 820,-0.00023260,-0.00053355,0.00051460,0.00029746,0.00002673,0.0000922 6,0.00002098,-0.00004470,0.00079093,0.00104596,0.00073851,0.00005246,- 0.00019678,0.00005058,-0.00022152,0.00047780,-0.00019554,0.00010996,-0 .00019305,0.00035826,0.00002803,-0.00007601,-0.00002067,0.00001887,0.0 0004513,0.00000154,0.00036816,0.00050256,-0.00011698,-0.00029987,0.000 24410,0.00045855,0.00070122,0.00367969,0.00093193,-0.00003695,0.000068 17,-0.00034067,0.01444062,0.01074598,-0.01614941,0.00217614,-0.0036919 8,0.00138579,0.00359851,0.00362078,0.00063157,-0.10154767,0.06829051,- 0.12191819,-0.00077387,-0.00092556,0.00084593,0.06454137,0.00037427,-0 .00047152,-0.00040495,0.00117354,0.00377712,0.00110441,0.00029568,0.00 086093,0.00170316,-0.00001850,0.00002349,0.00004965,-0.00031574,-0.000 04286,0.00010246,-0.00013249,-0.00005610,0.00013627,-0.00059986,0.0002 5010,-0.00018706,-0.00001414,0.00012211,0.00004056,0.00001692,-0.00042 333,0.00010660,-0.00000207,0.00025919,-0.00023335,0.00004295,0.0000544 9,0.00004821,-0.00005941,-0.00009554,0.00010072,-0.00050853,-0.0006935 7,0.00026801,-0.00003278,0.00004309,0.00008639,0.00364299,-0.00605040, -0.00124096,-0.00038791,0.00024130,0.00201976,0.01022542,-0.00566834,0 .03543894,0.00033351,-0.00060270,0.00107557,0.00431022,-0.00574761,0.0 0024157,0.06700075,-0.21729785,0.25733644,-0.00092556,0.00152429,-0.00 297282,-0.07588057,0.19496342,0.00032723,0.00029628,0.00050946,-0.0019 0633,-0.00340199,-0.00294745,-0.00136998,-0.00087783,0.00006728,-0.000 69317,0.00034828,-0.00013785,0.00051581,0.00020330,-0.00003650,0.00008 083,-0.00013303,0.00012516,0.00038642,0.00076403,0.00099487,-0.0000500 7,-0.00010612,0.00003912,-0.00008955,0.00044427,-0.00009461,0.00084498 ,-0.00007502,-0.00009599,0.00008028,-0.00017955,0.00007717,-0.00007890 ,0.00041314,0.00025311,0.00025803,0.00012991,0.00008843,0.00064070,0.0 0193518,0.00150613,-0.00101128,0.00326556,-0.00073303,-0.00003682,0.00 075766,-0.00049015,-0.00770065,0.01788569,-0.01343376,-0.00083968,0.00 036280,-0.00055486,0.00883494,-0.02268293,0.02483693,-0.12695431,0.272 78213,-0.67232955,-0.00084593,0.00297282,-0.01440337,0.13396745,-0.279 53900,0.78703890,-0.00069847,-0.00169775,0.00129598,-0.00538227,0.0021 0849,-0.00193304,-0.00538227,0.00210849,0.00193304,-0.00069847,-0.0016 9775,-0.00129598,0.00025861,0.00034678,0.00010633,0.00025861,0.0003467 8,-0.00010633,0.00148581,0.00145971,0.00056088,0.00002400,-0.00012937, 0.00009319,-0.00030645,0.00066424,-0.00029607,0.00148581,0.00145971,-0 .00056088,0.00002400,-0.00012937,-0.00009319,-0.00030645,0.00066424,0. 00029607,0.00021973,0.00011284,-0.00013605,0.00021973,0.00011284,0.000 13605,0.01525917,0.01992864,-0.00924463,-0.00028102,-0.00144996,-0.000 40384,0.01525917,0.01992864,0.00924463,-0.00028102,-0.00144996,0.00040 384,-0.07358518,0.04832826,-0.01375114,-0.07358518,0.04832826,0.013751 14,0.01830815,-0.00853870,0.00435999,0.01830815,-0.00853870,-0.0043599 9,0.08939585,0.00033147,-0.00017100,-0.00055873,0.00268282,-0.00155481 ,0.00113413,0.00268282,-0.00155481,-0.00113413,0.00033147,-0.00017100, 0.00055873,-0.00035650,-0.00009720,-0.00005023,-0.00035650,-0.00009720 ,0.00005023,-0.00101621,-0.00111338,-0.00013457,-0.00020593,0.00037369 ,-0.00002856,-0.00003495,-0.00065830,0.00023456,-0.00101621,-0.0011133 8,0.00013457,-0.00020593,0.00037369,0.00002856,-0.00003495,-0.00065830 ,-0.00023456,-0.00013914,-0.00026938,0.00023467,-0.00013914,-0.0002693 8,-0.00023467,0.01798108,-0.02063807,0.02164564,0.00140906,-0.00551974 ,-0.00080630,0.01798108,-0.02063807,-0.02164564,0.00140906,-0.00551974 ,0.00080630,0.04870534,-0.17110705,0.03154168,0.04870534,-0.17110705,- 0.03154168,-0.00822385,0.03503029,-0.00443441,-0.00822385,0.03503029,0 .00443440,-0.12226636,0.33144992,0.00164028,-0.00082677,-0.00056055,0. 00420792,0.00059033,0.00290379,-0.00420791,-0.00059033,0.00290379,-0.0 0164029,0.00082677,-0.00056055,-0.00001659,0.00033832,0.00042183,0.000 01659,-0.00033832,0.00042183,-0.00232780,-0.00111611,-0.00134923,-0.00 027948,0.00035778,0.00021543,0.00041252,-0.00097603,0.00068774,0.00232 780,0.00111611,-0.00134923,0.00027948,-0.00035778,0.00021543,-0.000412 52,0.00097603,0.00068774,-0.00020926,-0.00122268,0.00078613,0.00020926 ,0.00122268,0.00078613,-0.00295269,0.01089093,-0.01139158,0.00017535,0 .00249265,0.00196523,0.00295269,-0.01089093,-0.01139157,-0.00017535,-0 .00249265,0.00196523,-0.02246082,0.05410733,-0.08957680,0.02246082,-0. 05410733,-0.08957680,-0.00399408,0.01528058,-0.11027942,0.00399408,-0. 01528057,-0.11027942,0.,0.,0.41235485||0.00004579,0.00000051,-0.000070 84,-0.00013308,-0.00008293,-0.00004501,-0.00013308,-0.00008293,0.00004 501,0.00004579,0.00000051,0.00007084,0.00000500,-0.00001220,0.00001123 ,0.00000500,-0.00001220,-0.00001123,0.00002202,0.00001000,-0.00000337, -0.00000923,-0.00000280,-0.00000811,0.00002350,0.00001746,-0.00000984, 0.00002202,0.00001000,0.00000337,-0.00000923,-0.00000280,0.00000811,0. 00002350,0.00001746,0.00000984,0.00002179,0.00001038,-0.00000642,0.000 02179,0.00001038,0.00000642,0.00008911,0.00014758,-0.00009186,-0.00003 387,-0.00002586,0.00001352,0.00008911,0.00014758,0.00009186,-0.0000338 7,-0.00002586,-0.00001352,-0.00003974,-0.00005261,0.00002254,-0.000039 74,-0.00005261,-0.00002254,0.00001448,0.00001327,-0.00001268,0.0000144 8,0.00001327,0.00001268,-0.00001156,-0.00004562,0.|||@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 4 minutes 27.0 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 16:17:59 2015.