Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2268. 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 22-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\endoproductopt.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt freq rpddg geom=connectivity integral=grid=ultrafine ---------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=4000000,71=1,75=-5,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=4000000,71=1,75=-5,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.15686 1.28968 0.10057 C 1.15686 -1.28968 0.10056 C 1.04977 -0.67197 1.46627 C 1.04977 0.67196 1.46627 H 1.14699 2.40711 0.13905 H 1.14699 -2.40711 0.13903 H 0.98579 -1.31538 2.34837 H 0.98579 1.31536 2.34838 C -0.00353 0.77433 -0.76348 H 0.09208 1.18214 -1.80355 C -0.00353 -0.77432 -0.76349 H 0.09207 -1.18213 -1.80356 C -1.36444 1.14257 -0.21932 C -1.36444 -1.14257 -0.21932 O -1.91602 -2.20936 -0.00563 O -1.91602 2.20936 -0.00562 O -2.12115 0. 0.05743 C 2.44989 0.76318 -0.54193 H 3.32649 1.15111 0.03595 H 2.53319 1.15368 -1.58757 C 2.44989 -0.76317 -0.54193 H 3.32649 -1.1511 0.03594 H 2.53319 -1.15367 -1.58758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5027 estimate D2E/DX2 ! ! R2 R(1,5) 1.1181 estimate D2E/DX2 ! ! R3 R(1,9) 1.5358 estimate D2E/DX2 ! ! R4 R(1,18) 1.5369 estimate D2E/DX2 ! ! R5 R(2,3) 1.5027 estimate D2E/DX2 ! ! R6 R(2,6) 1.1181 estimate D2E/DX2 ! ! R7 R(2,11) 1.5358 estimate D2E/DX2 ! ! R8 R(2,21) 1.5369 estimate D2E/DX2 ! ! R9 R(3,4) 1.3439 estimate D2E/DX2 ! ! R10 R(3,7) 1.0937 estimate D2E/DX2 ! ! R11 R(4,8) 1.0937 estimate D2E/DX2 ! ! R12 R(9,10) 1.1213 estimate D2E/DX2 ! ! R13 R(9,11) 1.5486 estimate D2E/DX2 ! ! R14 R(9,13) 1.5112 estimate D2E/DX2 ! ! R15 R(11,12) 1.1213 estimate D2E/DX2 ! ! R16 R(11,14) 1.5112 estimate D2E/DX2 ! ! R17 R(13,16) 1.2198 estimate D2E/DX2 ! ! R18 R(13,17) 1.3981 estimate D2E/DX2 ! ! R19 R(14,15) 1.2198 estimate D2E/DX2 ! ! R20 R(14,17) 1.3981 estimate D2E/DX2 ! ! R21 R(18,19) 1.1193 estimate D2E/DX2 ! ! R22 R(18,20) 1.1193 estimate D2E/DX2 ! ! R23 R(18,21) 1.5263 estimate D2E/DX2 ! ! R24 R(21,22) 1.1193 estimate D2E/DX2 ! ! R25 R(21,23) 1.1193 estimate D2E/DX2 ! ! A1 A(4,1,5) 112.2662 estimate D2E/DX2 ! ! A2 A(4,1,9) 108.6344 estimate D2E/DX2 ! ! A3 A(4,1,18) 107.4017 estimate D2E/DX2 ! ! A4 A(5,1,9) 110.3674 estimate D2E/DX2 ! ! A5 A(5,1,18) 111.3568 estimate D2E/DX2 ! ! A6 A(9,1,18) 106.5903 estimate D2E/DX2 ! ! A7 A(3,2,6) 112.2661 estimate D2E/DX2 ! ! A8 A(3,2,11) 108.6344 estimate D2E/DX2 ! ! A9 A(3,2,21) 107.4017 estimate D2E/DX2 ! ! A10 A(6,2,11) 110.3675 estimate D2E/DX2 ! ! A11 A(6,2,21) 111.3567 estimate D2E/DX2 ! ! A12 A(11,2,21) 106.5904 estimate D2E/DX2 ! ! A13 A(2,3,4) 114.2716 estimate D2E/DX2 ! ! A14 A(2,3,7) 119.6921 estimate D2E/DX2 ! ! A15 A(4,3,7) 126.0354 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.2717 estimate D2E/DX2 ! ! A17 A(1,4,8) 119.6921 estimate D2E/DX2 ! ! A18 A(3,4,8) 126.0354 estimate D2E/DX2 ! ! A19 A(1,9,10) 109.597 estimate D2E/DX2 ! ! A20 A(1,9,11) 109.6068 estimate D2E/DX2 ! ! A21 A(1,9,13) 113.3319 estimate D2E/DX2 ! ! A22 A(10,9,11) 111.3282 estimate D2E/DX2 ! ! A23 A(10,9,13) 108.7944 estimate D2E/DX2 ! ! A24 A(11,9,13) 104.1035 estimate D2E/DX2 ! ! A25 A(2,11,9) 109.6067 estimate D2E/DX2 ! ! A26 A(2,11,12) 109.597 estimate D2E/DX2 ! ! A27 A(2,11,14) 113.3319 estimate D2E/DX2 ! ! A28 A(9,11,12) 111.3283 estimate D2E/DX2 ! ! A29 A(9,11,14) 104.1035 estimate D2E/DX2 ! ! A30 A(12,11,14) 108.7944 estimate D2E/DX2 ! ! A31 A(9,13,16) 133.1093 estimate D2E/DX2 ! ! A32 A(9,13,17) 111.0726 estimate D2E/DX2 ! ! A33 A(16,13,17) 115.8039 estimate D2E/DX2 ! ! A34 A(11,14,15) 133.1093 estimate D2E/DX2 ! ! A35 A(11,14,17) 111.0726 estimate D2E/DX2 ! ! A36 A(15,14,17) 115.8039 estimate D2E/DX2 ! ! A37 A(13,17,14) 109.6174 estimate D2E/DX2 ! ! A38 A(1,18,19) 108.9256 estimate D2E/DX2 ! ! A39 A(1,18,20) 109.4904 estimate D2E/DX2 ! ! A40 A(1,18,21) 110.0344 estimate D2E/DX2 ! ! A41 A(19,18,20) 107.6444 estimate D2E/DX2 ! ! A42 A(19,18,21) 110.2782 estimate D2E/DX2 ! ! A43 A(20,18,21) 110.419 estimate D2E/DX2 ! ! A44 A(2,21,18) 110.0344 estimate D2E/DX2 ! ! A45 A(2,21,22) 108.9256 estimate D2E/DX2 ! ! A46 A(2,21,23) 109.4903 estimate D2E/DX2 ! ! A47 A(18,21,22) 110.2783 estimate D2E/DX2 ! ! A48 A(18,21,23) 110.4191 estimate D2E/DX2 ! ! A49 A(22,21,23) 107.6444 estimate D2E/DX2 ! ! D1 D(5,1,4,3) 179.6219 estimate D2E/DX2 ! ! D2 D(5,1,4,8) -0.6895 estimate D2E/DX2 ! ! D3 D(9,1,4,3) 57.281 estimate D2E/DX2 ! ! D4 D(9,1,4,8) -123.0303 estimate D2E/DX2 ! ! D5 D(18,1,4,3) -57.6458 estimate D2E/DX2 ! ! D6 D(18,1,4,8) 122.0429 estimate D2E/DX2 ! ! D7 D(4,1,9,10) -176.9619 estimate D2E/DX2 ! ! D8 D(4,1,9,11) -54.5054 estimate D2E/DX2 ! ! D9 D(4,1,9,13) 61.3024 estimate D2E/DX2 ! ! D10 D(5,1,9,10) 59.5525 estimate D2E/DX2 ! ! D11 D(5,1,9,11) -177.991 estimate D2E/DX2 ! ! D12 D(5,1,9,13) -62.1832 estimate D2E/DX2 ! ! D13 D(18,1,9,10) -61.5078 estimate D2E/DX2 ! ! D14 D(18,1,9,11) 60.9487 estimate D2E/DX2 ! ! D15 D(18,1,9,13) 176.7565 estimate D2E/DX2 ! ! D16 D(4,1,18,19) -65.9451 estimate D2E/DX2 ! ! D17 D(4,1,18,20) 176.5863 estimate D2E/DX2 ! ! D18 D(4,1,18,21) 55.0534 estimate D2E/DX2 ! ! D19 D(5,1,18,19) 57.3475 estimate D2E/DX2 ! ! D20 D(5,1,18,20) -60.1211 estimate D2E/DX2 ! ! D21 D(5,1,18,21) 178.3459 estimate D2E/DX2 ! ! D22 D(9,1,18,19) 177.7739 estimate D2E/DX2 ! ! D23 D(9,1,18,20) 60.3053 estimate D2E/DX2 ! ! D24 D(9,1,18,21) -61.2276 estimate D2E/DX2 ! ! D25 D(6,2,3,4) -179.6219 estimate D2E/DX2 ! ! D26 D(6,2,3,7) 0.6895 estimate D2E/DX2 ! ! D27 D(11,2,3,4) -57.2811 estimate D2E/DX2 ! ! D28 D(11,2,3,7) 123.0303 estimate D2E/DX2 ! ! D29 D(21,2,3,4) 57.6458 estimate D2E/DX2 ! ! D30 D(21,2,3,7) -122.0428 estimate D2E/DX2 ! ! D31 D(3,2,11,9) 54.5056 estimate D2E/DX2 ! ! D32 D(3,2,11,12) 176.9621 estimate D2E/DX2 ! ! D33 D(3,2,11,14) -61.3022 estimate D2E/DX2 ! ! D34 D(6,2,11,9) 177.9911 estimate D2E/DX2 ! ! D35 D(6,2,11,12) -59.5524 estimate D2E/DX2 ! ! D36 D(6,2,11,14) 62.1833 estimate D2E/DX2 ! ! D37 D(21,2,11,9) -60.9485 estimate D2E/DX2 ! ! D38 D(21,2,11,12) 61.508 estimate D2E/DX2 ! ! D39 D(21,2,11,14) -176.7563 estimate D2E/DX2 ! ! D40 D(3,2,21,18) -55.0534 estimate D2E/DX2 ! ! D41 D(3,2,21,22) 65.9452 estimate D2E/DX2 ! ! D42 D(3,2,21,23) -176.5863 estimate D2E/DX2 ! ! D43 D(6,2,21,18) -178.3459 estimate D2E/DX2 ! ! D44 D(6,2,21,22) -57.3473 estimate D2E/DX2 ! ! D45 D(6,2,21,23) 60.1212 estimate D2E/DX2 ! ! D46 D(11,2,21,18) 61.2277 estimate D2E/DX2 ! ! D47 D(11,2,21,22) -177.7738 estimate D2E/DX2 ! ! D48 D(11,2,21,23) -60.3052 estimate D2E/DX2 ! ! D49 D(2,3,4,1) 0.0 estimate D2E/DX2 ! ! D50 D(2,3,4,8) -179.6655 estimate D2E/DX2 ! ! D51 D(7,3,4,1) 179.6655 estimate D2E/DX2 ! ! D52 D(7,3,4,8) -0.0001 estimate D2E/DX2 ! ! D53 D(1,9,11,2) -0.0001 estimate D2E/DX2 ! ! D54 D(1,9,11,12) -121.4202 estimate D2E/DX2 ! ! D55 D(1,9,11,14) 121.5335 estimate D2E/DX2 ! ! D56 D(10,9,11,2) 121.42 estimate D2E/DX2 ! ! D57 D(10,9,11,12) -0.0001 estimate D2E/DX2 ! ! D58 D(10,9,11,14) -117.0463 estimate D2E/DX2 ! ! D59 D(13,9,11,2) -121.5338 estimate D2E/DX2 ! ! D60 D(13,9,11,12) 117.0461 estimate D2E/DX2 ! ! D61 D(13,9,11,14) -0.0001 estimate D2E/DX2 ! ! D62 D(1,9,13,16) 61.3859 estimate D2E/DX2 ! ! D63 D(1,9,13,17) -120.077 estimate D2E/DX2 ! ! D64 D(10,9,13,16) -60.7977 estimate D2E/DX2 ! ! D65 D(10,9,13,17) 117.7395 estimate D2E/DX2 ! ! D66 D(11,9,13,16) -179.5903 estimate D2E/DX2 ! ! D67 D(11,9,13,17) -1.0531 estimate D2E/DX2 ! ! D68 D(2,11,14,15) -61.3856 estimate D2E/DX2 ! ! D69 D(2,11,14,17) 120.0771 estimate D2E/DX2 ! ! D70 D(9,11,14,15) 179.5905 estimate D2E/DX2 ! ! D71 D(9,11,14,17) 1.0533 estimate D2E/DX2 ! ! D72 D(12,11,14,15) 60.7979 estimate D2E/DX2 ! ! D73 D(12,11,14,17) -117.7393 estimate D2E/DX2 ! ! D74 D(9,13,17,14) 1.7725 estimate D2E/DX2 ! ! D75 D(16,13,17,14) -179.4137 estimate D2E/DX2 ! ! D76 D(11,14,17,13) -1.7726 estimate D2E/DX2 ! ! D77 D(15,14,17,13) 179.4135 estimate D2E/DX2 ! ! D78 D(1,18,21,2) 0.0 estimate D2E/DX2 ! ! D79 D(1,18,21,22) -120.1837 estimate D2E/DX2 ! ! D80 D(1,18,21,23) 120.9772 estimate D2E/DX2 ! ! D81 D(19,18,21,2) 120.1836 estimate D2E/DX2 ! ! D82 D(19,18,21,22) -0.0001 estimate D2E/DX2 ! ! D83 D(19,18,21,23) -118.8391 estimate D2E/DX2 ! ! D84 D(20,18,21,2) -120.9774 estimate D2E/DX2 ! ! D85 D(20,18,21,22) 118.8389 estimate D2E/DX2 ! ! D86 D(20,18,21,23) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156855 1.289679 0.100574 2 6 0 1.156857 -1.289679 0.100563 3 6 0 1.049773 -0.671970 1.466266 4 6 0 1.049772 0.671958 1.466271 5 1 0 1.146988 2.407105 0.139046 6 1 0 1.146992 -2.407105 0.139026 7 1 0 0.985788 -1.315380 2.348369 8 1 0 0.985785 1.315361 2.348380 9 6 0 -0.003533 0.774325 -0.763480 10 1 0 0.092075 1.182139 -1.803554 11 6 0 -0.003533 -0.774320 -0.763485 12 1 0 0.092073 -1.182128 -1.803561 13 6 0 -1.364439 1.142567 -0.219317 14 6 0 -1.364438 -1.142566 -0.219322 15 8 0 -1.916017 -2.209361 -0.005628 16 8 0 -1.916020 2.209361 -0.005621 17 8 0 -2.121151 -0.000001 0.057430 18 6 0 2.449890 0.763178 -0.541927 19 1 0 3.326486 1.151105 0.035950 20 1 0 2.533193 1.153684 -1.587571 21 6 0 2.449891 -0.763171 -0.541934 22 1 0 3.326487 -1.151103 0.035938 23 1 0 2.533192 -1.153668 -1.587582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.579358 0.000000 3 C 2.392624 1.502723 0.000000 4 C 1.502722 2.392623 1.343928 0.000000 5 H 1.118132 3.696997 3.354350 2.186713 0.000000 6 H 3.696997 1.118131 2.186712 3.354349 4.814210 7 H 3.445022 2.254453 1.093698 2.175248 4.331742 8 H 2.254453 3.445023 2.175248 1.093699 2.469625 9 C 1.535799 2.520553 2.858844 2.468141 2.191854 10 H 2.184268 3.296863 3.878998 3.445174 2.527267 11 C 2.520554 1.535799 2.468141 2.858843 3.501389 12 H 3.296865 2.184267 3.445173 3.878998 4.215348 13 C 2.545760 3.517823 3.458635 2.981794 2.834563 14 C 3.517821 2.545761 2.981792 3.458631 4.363010 15 O 4.658015 3.209306 3.650473 4.389122 5.542083 16 O 3.209307 4.658018 4.389128 3.650479 3.072792 17 O 3.522848 3.522849 3.534278 3.534277 4.059748 18 C 1.536864 2.509771 2.837748 2.449798 2.205397 19 H 2.175012 3.266327 3.248512 2.731085 2.517613 20 H 2.182346 3.273243 3.854798 3.429074 2.544373 21 C 2.509771 1.536864 2.449799 2.837748 3.494559 22 H 3.266328 2.175011 2.731086 3.248513 4.173930 23 H 3.273243 2.182345 3.429075 3.854797 4.193079 6 7 8 9 10 6 H 0.000000 7 H 2.469625 0.000000 8 H 4.331742 2.630741 0.000000 9 C 3.501389 3.876755 3.309855 0.000000 10 H 4.215346 4.926945 4.249120 1.121252 0.000000 11 C 2.191853 3.309855 3.876754 1.548645 2.217795 12 H 2.527265 4.249118 4.926945 2.217796 2.364267 13 C 4.363011 4.261230 3.485180 1.511218 2.152395 14 C 2.834564 3.485178 4.261226 2.413015 3.167882 15 O 3.072792 3.842002 5.136679 3.624130 4.332118 16 O 5.542087 5.136687 3.842008 2.508243 2.884475 17 O 4.059750 4.078197 4.078196 2.399537 3.123954 18 C 3.494558 3.849391 3.286698 2.463431 2.706755 19 H 4.173928 4.112140 3.294419 3.445298 3.721042 20 H 4.193079 4.897179 4.232295 2.694071 2.450819 21 C 2.205396 3.286698 3.849392 2.903836 3.306843 22 H 2.517611 3.294419 4.112143 3.928788 4.391944 23 H 2.544372 4.232295 4.897180 3.291090 3.385512 11 12 13 14 15 11 C 0.000000 12 H 1.121252 0.000000 13 C 2.413015 3.167880 0.000000 14 C 1.511218 2.152395 2.285133 0.000000 15 O 2.508243 2.884475 3.403722 1.219818 0.000000 16 O 3.624130 4.332115 1.219818 3.403722 4.418722 17 O 2.399537 3.123951 1.398093 1.398092 2.219759 18 C 2.903838 3.306847 3.846702 4.276100 5.308931 19 H 3.928789 4.391948 4.697873 5.227892 6.227222 20 H 3.291093 3.385519 4.130833 4.726140 5.797248 21 C 2.463432 2.706757 4.276100 3.846703 4.630361 22 H 3.445298 3.721042 5.227893 4.697873 5.348410 23 H 2.694070 2.450820 4.726137 4.130833 4.838649 16 17 18 19 20 16 O 0.000000 17 O 2.219760 0.000000 18 C 4.630361 4.672910 0.000000 19 H 5.348411 5.567967 1.119308 0.000000 20 H 4.838648 5.069510 1.119288 1.806970 0.000000 21 C 5.308932 4.672910 1.526349 2.183305 2.185092 22 H 6.227225 5.567967 2.183305 2.302208 2.928675 23 H 5.797245 5.069509 2.185093 2.928677 2.307352 21 22 23 21 C 0.000000 22 H 1.119307 0.000000 23 H 1.119288 1.806970 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073523 -1.289679 0.089967 2 6 0 -1.073525 1.289679 0.089961 3 6 0 -0.991620 0.671967 1.457404 4 6 0 -0.991618 -0.671961 1.457407 5 1 0 -1.064366 -2.407105 0.128613 6 1 0 -1.064371 2.407105 0.128601 7 1 0 -0.943897 1.315376 2.340537 8 1 0 -0.943893 -1.315365 2.340544 9 6 0 0.102587 -0.774324 -0.752561 10 1 0 0.026156 -1.182136 -1.794221 11 6 0 0.102586 0.774321 -0.752563 12 1 0 0.026158 1.182131 -1.794223 13 6 0 1.453237 -1.142566 -0.183419 14 6 0 1.453235 1.142567 -0.183420 15 8 0 2.000783 2.209362 0.040401 16 8 0 2.000787 -2.209360 0.040401 17 8 0 2.204721 0.000001 0.107224 18 6 0 -2.354502 -0.763178 -0.576245 19 1 0 -3.241595 -1.151106 -0.014617 20 1 0 -2.418527 -1.153682 -1.623247 21 6 0 -2.354503 0.763171 -0.576249 22 1 0 -3.241596 1.151102 -0.014624 23 1 0 -2.418526 1.153670 -1.623254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074241 0.8812971 0.6590851 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.7015131700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = -0.177165940536 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9965 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.66405 -1.45240 -1.39022 -1.31189 -1.18188 Alpha occ. eigenvalues -- -1.17260 -1.15084 -0.92753 -0.85216 -0.83098 Alpha occ. eigenvalues -- -0.80789 -0.77023 -0.70504 -0.67181 -0.66149 Alpha occ. eigenvalues -- -0.64712 -0.61469 -0.60789 -0.58923 -0.56739 Alpha occ. eigenvalues -- -0.56343 -0.54572 -0.54473 -0.52575 -0.52151 Alpha occ. eigenvalues -- -0.52030 -0.48191 -0.46478 -0.45310 -0.45044 Alpha occ. eigenvalues -- -0.43221 -0.42781 -0.41573 -0.38913 Alpha virt. eigenvalues -- 0.00730 0.01559 0.03168 0.03775 0.05217 Alpha virt. eigenvalues -- 0.08645 0.08660 0.09336 0.10282 0.10302 Alpha virt. eigenvalues -- 0.10907 0.11410 0.12337 0.12534 0.12896 Alpha virt. eigenvalues -- 0.13157 0.13532 0.14271 0.14278 0.15455 Alpha virt. eigenvalues -- 0.16303 0.16702 0.17007 0.18588 0.19261 Alpha virt. eigenvalues -- 0.20531 0.23514 0.23784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062014 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.062014 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.195301 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.195301 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865247 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865248 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.831686 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.831686 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.150372 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853386 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150372 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853386 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.664008 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.664008 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.291699 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.291699 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.211455 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.192664 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.889646 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.898249 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.192664 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.889646 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.898249 Mulliken charges: 1 1 C -0.062014 2 C -0.062014 3 C -0.195301 4 C -0.195301 5 H 0.134753 6 H 0.134752 7 H 0.168314 8 H 0.168314 9 C -0.150372 10 H 0.146614 11 C -0.150372 12 H 0.146614 13 C 0.335992 14 C 0.335992 15 O -0.291699 16 O -0.291699 17 O -0.211455 18 C -0.192664 19 H 0.110354 20 H 0.101751 21 C -0.192664 22 H 0.110354 23 H 0.101751 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.072739 2 C 0.072738 3 C -0.026987 4 C -0.026987 9 C -0.003758 11 C -0.003758 13 C 0.335992 14 C 0.335992 15 O -0.291699 16 O -0.291699 17 O -0.211455 18 C 0.019441 21 C 0.019441 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1967 Y= 0.0000 Z= -1.8193 Tot= 5.5060 N-N= 4.647015131700D+02 E-N=-8.291591488254D+02 KE=-4.997042884933D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002134024 -0.002460090 0.000779681 2 6 -0.002134140 0.002460074 0.000780320 3 6 0.000305244 0.004170130 -0.002386587 4 6 0.000304986 -0.004169801 -0.002385618 5 1 0.000512005 0.001334955 0.000500195 6 1 0.000511991 -0.001335147 0.000500156 7 1 -0.000191321 -0.000099574 0.002278452 8 1 -0.000191250 0.000099283 0.002278060 9 6 0.002260154 -0.000381726 -0.002423684 10 1 0.001797996 0.001059494 -0.001790622 11 6 0.002260312 0.000381756 -0.002423563 12 1 0.001798022 -0.001059490 -0.001790906 13 6 -0.021661367 0.006280201 0.009907168 14 6 -0.021660650 -0.006279978 0.009907136 15 8 0.012357372 0.025810992 -0.004739387 16 8 0.012357768 -0.025811765 -0.004739480 17 8 0.010756562 0.000000587 -0.003589995 18 6 0.003118937 0.007104214 -0.000322123 19 1 -0.003510487 0.000486982 -0.005503149 20 1 0.001766828 0.000700669 0.005494673 21 6 0.003118275 -0.007104169 -0.000322645 22 1 -0.003510129 -0.000487017 -0.005502934 23 1 0.001766917 -0.000700580 0.005494854 ------------------------------------------------------------------- Cartesian Forces: Max 0.025811765 RMS 0.007040349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028991982 RMS 0.004039414 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 0.00774 0.00821 0.01220 Eigenvalues --- 0.01302 0.01718 0.01961 0.02004 0.02806 Eigenvalues --- 0.03098 0.03742 0.04236 0.04521 0.04588 Eigenvalues --- 0.04830 0.05030 0.05038 0.05098 0.05537 Eigenvalues --- 0.05667 0.06381 0.07512 0.07871 0.07871 Eigenvalues --- 0.08126 0.08142 0.08778 0.09410 0.10549 Eigenvalues --- 0.12277 0.15999 0.16000 0.16358 0.18662 Eigenvalues --- 0.21383 0.24657 0.24768 0.24994 0.24994 Eigenvalues --- 0.26640 0.26949 0.28606 0.28945 0.29024 Eigenvalues --- 0.29838 0.31034 0.31345 0.31437 0.31437 Eigenvalues --- 0.31634 0.31634 0.31636 0.31636 0.31754 Eigenvalues --- 0.31754 0.34389 0.34389 0.42337 0.44620 Eigenvalues --- 0.50384 0.95464 0.95464 RFO step: Lambda=-5.06544068D-03 EMin= 4.15502431D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01478444 RMS(Int)= 0.00013822 Iteration 2 RMS(Cart)= 0.00015980 RMS(Int)= 0.00004493 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83973 -0.00029 0.00000 -0.00166 -0.00167 2.83806 R2 2.11296 0.00135 0.00000 0.00417 0.00417 2.11714 R3 2.90224 0.00027 0.00000 0.00176 0.00179 2.90403 R4 2.90425 0.00117 0.00000 0.00383 0.00382 2.90807 R5 2.83973 -0.00029 0.00000 -0.00166 -0.00167 2.83806 R6 2.11296 0.00135 0.00000 0.00418 0.00418 2.11714 R7 2.90224 0.00027 0.00000 0.00176 0.00179 2.90403 R8 2.90425 0.00117 0.00000 0.00383 0.00382 2.90807 R9 2.53966 -0.00452 0.00000 -0.00902 -0.00905 2.53061 R10 2.06679 0.00191 0.00000 0.00547 0.00547 2.07226 R11 2.06679 0.00191 0.00000 0.00546 0.00546 2.07226 R12 2.11886 0.00220 0.00000 0.00689 0.00689 2.12575 R13 2.92651 -0.00506 0.00000 -0.00671 -0.00652 2.91999 R14 2.85579 0.00342 0.00000 0.01266 0.01268 2.86847 R15 2.11886 0.00220 0.00000 0.00689 0.00689 2.12575 R16 2.85579 0.00342 0.00000 0.01266 0.01268 2.86847 R17 2.30512 -0.02899 0.00000 -0.03021 -0.03021 2.27491 R18 2.64201 -0.01479 0.00000 -0.03611 -0.03620 2.60581 R19 2.30512 -0.02899 0.00000 -0.03021 -0.03021 2.27491 R20 2.64201 -0.01478 0.00000 -0.03611 -0.03620 2.60581 R21 2.11519 -0.00542 0.00000 -0.01687 -0.01687 2.09832 R22 2.11515 -0.00476 0.00000 -0.01480 -0.01480 2.10035 R23 2.88438 0.00792 0.00000 0.02574 0.02570 2.91008 R24 2.11518 -0.00542 0.00000 -0.01687 -0.01687 2.09832 R25 2.11515 -0.00476 0.00000 -0.01480 -0.01480 2.10035 A1 1.95941 -0.00028 0.00000 -0.00495 -0.00495 1.95446 A2 1.89603 -0.00037 0.00000 0.00284 0.00286 1.89889 A3 1.87451 0.00064 0.00000 0.00168 0.00167 1.87618 A4 1.92628 0.00069 0.00000 0.00343 0.00340 1.92968 A5 1.94354 -0.00050 0.00000 -0.00354 -0.00356 1.93999 A6 1.86035 -0.00018 0.00000 0.00091 0.00094 1.86129 A7 1.95941 -0.00028 0.00000 -0.00495 -0.00495 1.95446 A8 1.89603 -0.00037 0.00000 0.00284 0.00286 1.89888 A9 1.87451 0.00064 0.00000 0.00168 0.00167 1.87618 A10 1.92628 0.00069 0.00000 0.00343 0.00340 1.92968 A11 1.94354 -0.00050 0.00000 -0.00354 -0.00355 1.93999 A12 1.86035 -0.00018 0.00000 0.00091 0.00094 1.86129 A13 1.99442 0.00079 0.00000 0.00092 0.00092 1.99533 A14 2.08902 0.00091 0.00000 0.00746 0.00746 2.09648 A15 2.19973 -0.00170 0.00000 -0.00837 -0.00837 2.19136 A16 1.99442 0.00079 0.00000 0.00092 0.00092 1.99533 A17 2.08902 0.00091 0.00000 0.00746 0.00746 2.09648 A18 2.19973 -0.00170 0.00000 -0.00837 -0.00837 2.19136 A19 1.91283 -0.00118 0.00000 -0.00373 -0.00371 1.90911 A20 1.91300 0.00077 0.00000 -0.00001 -0.00007 1.91293 A21 1.97801 0.00144 0.00000 -0.00802 -0.00819 1.96982 A22 1.94304 0.00125 0.00000 0.00797 0.00799 1.95103 A23 1.89882 0.00177 0.00000 0.01832 0.01837 1.91719 A24 1.81695 -0.00407 0.00000 -0.01446 -0.01443 1.80252 A25 1.91300 0.00077 0.00000 -0.00001 -0.00007 1.91293 A26 1.91283 -0.00118 0.00000 -0.00373 -0.00371 1.90911 A27 1.97801 0.00144 0.00000 -0.00802 -0.00819 1.96982 A28 1.94304 0.00125 0.00000 0.00797 0.00799 1.95103 A29 1.81695 -0.00407 0.00000 -0.01446 -0.01443 1.80252 A30 1.89882 0.00177 0.00000 0.01832 0.01837 1.91719 A31 2.32320 -0.00125 0.00000 -0.00644 -0.00647 2.31672 A32 1.93858 0.00466 0.00000 0.02157 0.02160 1.96018 A33 2.02116 -0.00341 0.00000 -0.01495 -0.01498 2.00618 A34 2.32320 -0.00125 0.00000 -0.00645 -0.00647 2.31672 A35 1.93858 0.00466 0.00000 0.02157 0.02160 1.96018 A36 2.02116 -0.00341 0.00000 -0.01495 -0.01498 2.00618 A37 1.91318 -0.00118 0.00000 -0.01419 -0.01430 1.89888 A38 1.90111 0.00061 0.00000 0.00504 0.00501 1.90613 A39 1.91097 0.00019 0.00000 -0.00051 -0.00051 1.91046 A40 1.92046 -0.00172 0.00000 -0.00622 -0.00621 1.91425 A41 1.87875 -0.00216 0.00000 -0.03047 -0.03051 1.84824 A42 1.92472 0.00127 0.00000 0.01659 0.01657 1.94128 A43 1.92718 0.00180 0.00000 0.01501 0.01501 1.94219 A44 1.92046 -0.00172 0.00000 -0.00622 -0.00621 1.91425 A45 1.90111 0.00061 0.00000 0.00504 0.00502 1.90613 A46 1.91097 0.00019 0.00000 -0.00051 -0.00051 1.91046 A47 1.92472 0.00127 0.00000 0.01658 0.01656 1.94128 A48 1.92718 0.00180 0.00000 0.01501 0.01501 1.94219 A49 1.87875 -0.00216 0.00000 -0.03047 -0.03051 1.84824 D1 3.13499 -0.00084 0.00000 0.00031 0.00032 3.13531 D2 -0.01203 -0.00004 0.00000 0.00221 0.00221 -0.00982 D3 0.99974 -0.00127 0.00000 -0.00276 -0.00271 0.99703 D4 -2.14728 -0.00046 0.00000 -0.00086 -0.00082 -2.14810 D5 -1.00611 -0.00120 0.00000 -0.00612 -0.00612 -1.01223 D6 2.13005 -0.00040 0.00000 -0.00422 -0.00423 2.12582 D7 -3.08857 -0.00003 0.00000 -0.00441 -0.00443 -3.09300 D8 -0.95130 0.00126 0.00000 0.00308 0.00305 -0.94825 D9 1.06993 -0.00244 0.00000 -0.01978 -0.01973 1.05020 D10 1.03939 0.00012 0.00000 -0.00236 -0.00237 1.03702 D11 -3.10653 0.00141 0.00000 0.00513 0.00511 -3.10142 D12 -1.08530 -0.00229 0.00000 -0.01773 -0.01767 -1.10297 D13 -1.07351 0.00044 0.00000 -0.00059 -0.00059 -1.07411 D14 1.06375 0.00173 0.00000 0.00690 0.00689 1.07064 D15 3.08498 -0.00197 0.00000 -0.01596 -0.01589 3.06909 D16 -1.15096 -0.00120 0.00000 -0.01805 -0.01803 -1.16899 D17 3.08201 0.00094 0.00000 0.01603 0.01604 3.09805 D18 0.96086 -0.00032 0.00000 0.00170 0.00171 0.96257 D19 1.00090 -0.00143 0.00000 -0.02532 -0.02531 0.97559 D20 -1.04931 0.00071 0.00000 0.00877 0.00876 -1.04055 D21 3.11272 -0.00055 0.00000 -0.00556 -0.00557 3.10716 D22 3.10274 -0.00099 0.00000 -0.02261 -0.02262 3.08012 D23 1.05253 0.00115 0.00000 0.01148 0.01145 1.06398 D24 -1.06862 -0.00011 0.00000 -0.00285 -0.00288 -1.07150 D25 -3.13499 0.00084 0.00000 -0.00030 -0.00032 -3.13531 D26 0.01203 0.00004 0.00000 -0.00221 -0.00221 0.00982 D27 -0.99974 0.00127 0.00000 0.00276 0.00271 -0.99703 D28 2.14728 0.00046 0.00000 0.00086 0.00082 2.14810 D29 1.00611 0.00120 0.00000 0.00612 0.00612 1.01223 D30 -2.13005 0.00040 0.00000 0.00422 0.00423 -2.12582 D31 0.95130 -0.00126 0.00000 -0.00308 -0.00305 0.94825 D32 3.08857 0.00003 0.00000 0.00441 0.00443 3.09300 D33 -1.06993 0.00244 0.00000 0.01978 0.01973 -1.05020 D34 3.10653 -0.00141 0.00000 -0.00513 -0.00511 3.10142 D35 -1.03939 -0.00012 0.00000 0.00235 0.00237 -1.03701 D36 1.08530 0.00229 0.00000 0.01773 0.01767 1.10297 D37 -1.06375 -0.00173 0.00000 -0.00690 -0.00689 -1.07064 D38 1.07352 -0.00044 0.00000 0.00059 0.00059 1.07411 D39 -3.08498 0.00197 0.00000 0.01596 0.01589 -3.06909 D40 -0.96086 0.00032 0.00000 -0.00170 -0.00171 -0.96257 D41 1.15096 0.00120 0.00000 0.01805 0.01803 1.16899 D42 -3.08201 -0.00094 0.00000 -0.01603 -0.01604 -3.09805 D43 -3.11272 0.00055 0.00000 0.00556 0.00557 -3.10716 D44 -1.00090 0.00143 0.00000 0.02532 0.02531 -0.97559 D45 1.04931 -0.00071 0.00000 -0.00877 -0.00876 1.04055 D46 1.06862 0.00011 0.00000 0.00285 0.00288 1.07150 D47 -3.10274 0.00099 0.00000 0.02261 0.02262 -3.08012 D48 -1.05252 -0.00115 0.00000 -0.01148 -0.01145 -1.06397 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -3.13576 -0.00088 0.00000 -0.00210 -0.00207 -3.13783 D51 3.13575 0.00088 0.00000 0.00210 0.00207 3.13783 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.11918 0.00014 0.00000 -0.00053 -0.00053 -2.11972 D55 2.12116 -0.00024 0.00000 -0.01773 -0.01775 2.10341 D56 2.11918 -0.00014 0.00000 0.00053 0.00054 2.11971 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.04284 -0.00038 0.00000 -0.01720 -0.01722 -2.06006 D59 -2.12116 0.00024 0.00000 0.01773 0.01775 -2.10341 D60 2.04284 0.00038 0.00000 0.01720 0.01722 2.06006 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.07139 0.00059 0.00000 0.00503 0.00490 1.07628 D63 -2.09574 0.00080 0.00000 0.01389 0.01373 -2.08201 D64 -1.06112 -0.00015 0.00000 0.00194 0.00194 -1.05918 D65 2.05494 0.00006 0.00000 0.01080 0.01077 2.06571 D66 -3.13444 -0.00029 0.00000 -0.00836 -0.00830 3.14045 D67 -0.01838 -0.00009 0.00000 0.00051 0.00054 -0.01784 D68 -1.07138 -0.00059 0.00000 -0.00503 -0.00490 -1.07628 D69 2.09574 -0.00080 0.00000 -0.01389 -0.01373 2.08201 D70 3.13445 0.00029 0.00000 0.00835 0.00829 -3.14045 D71 0.01838 0.00009 0.00000 -0.00051 -0.00054 0.01785 D72 1.06112 0.00015 0.00000 -0.00194 -0.00194 1.05918 D73 -2.05494 -0.00006 0.00000 -0.01080 -0.01077 -2.06571 D74 0.03094 0.00015 0.00000 -0.00105 -0.00110 0.02984 D75 -3.13136 0.00033 0.00000 0.00616 0.00608 -3.12528 D76 -0.03094 -0.00015 0.00000 0.00105 0.00110 -0.02984 D77 3.13136 -0.00033 0.00000 -0.00616 -0.00607 3.12528 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.09760 -0.00047 0.00000 -0.01284 -0.01285 -2.11045 D80 2.11145 0.00028 0.00000 0.00504 0.00503 2.11648 D81 2.09760 0.00047 0.00000 0.01284 0.01285 2.11045 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.07413 0.00074 0.00000 0.01788 0.01788 -2.05625 D84 -2.11145 -0.00028 0.00000 -0.00504 -0.00503 -2.11648 D85 2.07413 -0.00074 0.00000 -0.01788 -0.01788 2.05625 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.028992 0.000450 NO RMS Force 0.004039 0.000300 NO Maximum Displacement 0.075593 0.001800 NO RMS Displacement 0.014776 0.001200 NO Predicted change in Energy=-2.585110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.153547 1.288176 0.096656 2 6 0 1.153549 -1.288176 0.096646 3 6 0 1.042615 -0.669575 1.460664 4 6 0 1.042614 0.669564 1.460669 5 1 0 1.143333 2.407562 0.141750 6 1 0 1.143336 -2.407563 0.141731 7 1 0 0.973647 -1.307242 2.350122 8 1 0 0.973644 1.307224 2.350133 9 6 0 -0.001302 0.772599 -0.776321 10 1 0 0.101274 1.190097 -1.815823 11 6 0 -0.001302 -0.772594 -0.776326 12 1 0 0.101273 -1.190085 -1.815831 13 6 0 -1.367215 1.121201 -0.213410 14 6 0 -1.367214 -1.121200 -0.213416 15 8 0 -1.914256 -2.169360 0.013120 16 8 0 -1.914258 2.169359 0.013130 17 8 0 -2.117765 -0.000001 0.071279 18 6 0 2.454217 0.769976 -0.542010 19 1 0 3.322987 1.172010 0.020620 20 1 0 2.546518 1.173345 -1.573567 21 6 0 2.454218 -0.769970 -0.542017 22 1 0 3.322989 -1.172008 0.020609 23 1 0 2.546518 -1.173329 -1.573578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.576352 0.000000 3 C 2.388642 1.501839 0.000000 4 C 1.501838 2.388642 1.339139 0.000000 5 H 1.120341 3.696027 3.349396 2.184108 0.000000 6 H 3.696027 1.120341 2.184108 3.349395 4.815125 7 H 3.441899 2.260727 1.096591 2.168789 4.324982 8 H 2.260727 3.441899 2.168789 1.096591 2.473154 9 C 1.536745 2.518441 2.858974 2.470729 2.196850 10 H 2.185057 3.302523 3.883281 3.448547 2.529862 11 C 2.518441 1.536745 2.470729 2.858973 3.502349 12 H 3.302524 2.185057 3.448547 3.883281 4.226237 13 C 2.545244 3.500783 3.437541 2.968803 2.843188 14 C 3.500782 2.545244 2.968802 3.437538 4.345244 15 O 4.623088 3.192943 3.617710 4.347179 5.505779 16 O 3.192944 4.623090 4.347183 3.617713 3.069551 17 O 3.515896 3.515898 3.516636 3.516635 4.054144 18 C 1.538885 2.517064 2.841766 2.452230 2.206271 19 H 2.173878 3.280969 3.265771 2.743409 2.508417 20 H 2.177889 3.284670 3.855468 3.423757 2.536639 21 C 2.517064 1.538885 2.452230 2.841766 3.504663 22 H 3.280970 2.173878 2.743410 3.265772 4.192720 23 H 3.284669 2.177888 3.423757 3.855468 4.211183 6 7 8 9 10 6 H 0.000000 7 H 2.473154 0.000000 8 H 4.324982 2.614466 0.000000 9 C 3.502349 3.879550 3.318291 0.000000 10 H 4.226236 4.934860 4.257926 1.124896 0.000000 11 C 2.196850 3.318290 3.879549 1.545193 2.223338 12 H 2.529862 4.257926 4.934859 2.223338 2.380182 13 C 4.345246 4.236587 3.476489 1.517929 2.174611 14 C 2.843189 3.476488 4.236583 2.401885 3.172737 15 O 3.069552 3.813765 5.088047 3.596905 4.323580 16 O 5.505782 5.088053 3.813769 2.496712 2.892472 17 O 4.054146 4.056949 4.056947 2.407229 3.146684 18 C 3.504663 3.856340 3.293208 2.466675 2.708402 19 H 4.192719 4.134329 3.311242 3.441736 3.708408 20 H 4.211183 4.901283 4.229335 2.699553 2.457273 21 C 2.206271 3.293209 3.856340 2.909295 3.316744 22 H 2.508416 3.311243 4.134331 3.932875 4.396757 23 H 2.536638 4.229335 4.901283 3.303580 3.409352 11 12 13 14 15 11 C 0.000000 12 H 1.124896 0.000000 13 C 2.401885 3.172736 0.000000 14 C 1.517929 2.174611 2.242400 0.000000 15 O 2.496712 2.892472 3.343405 1.203832 0.000000 16 O 3.596905 4.323578 1.203832 3.343405 4.338719 17 O 2.407229 3.146683 1.378936 1.378936 2.179660 18 C 2.909296 3.316747 3.851582 4.276430 5.294471 19 H 3.932876 4.396760 4.696313 5.226048 6.212369 20 H 3.303583 3.409357 4.143676 4.736269 5.795667 21 C 2.466675 2.708404 4.276430 3.851582 4.620609 22 H 3.441736 3.708409 5.226049 4.696313 5.331369 23 H 2.699553 2.457273 4.736267 4.143676 4.838200 16 17 18 19 20 16 O 0.000000 17 O 2.179660 0.000000 18 C 4.620609 4.676752 0.000000 19 H 5.331369 5.565785 1.110381 0.000000 20 H 4.838199 5.083089 1.111456 1.773229 0.000000 21 C 5.294471 4.676752 1.539946 2.200593 2.202064 22 H 6.212370 5.565786 2.200593 2.344019 2.940235 23 H 5.795664 5.083088 2.202064 2.940236 2.346674 21 22 23 21 C 0.000000 22 H 1.110381 0.000000 23 H 1.111456 1.773229 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069692 -1.288176 0.091477 2 6 0 -1.069694 1.288176 0.091473 3 6 0 -0.974420 0.669572 1.456673 4 6 0 -0.974419 -0.669567 1.456675 5 1 0 -1.059996 -2.407562 0.136683 6 1 0 -1.060000 2.407562 0.136676 7 1 0 -0.915663 1.307236 2.346866 8 1 0 -0.915660 -1.307229 2.346870 9 6 0 0.095099 -0.772597 -0.768188 10 1 0 0.004458 -1.190092 -1.808801 11 6 0 0.095099 0.772596 -0.768190 12 1 0 0.004459 1.190090 -1.808803 13 6 0 1.454462 -1.121200 -0.189642 14 6 0 1.454461 1.121200 -0.189642 15 8 0 1.998867 2.169360 0.043159 16 8 0 1.998869 -2.169359 0.043159 17 8 0 2.201696 0.000001 0.103645 18 6 0 -2.362948 -0.769975 -0.562071 19 1 0 -3.238117 -1.172011 -0.009448 20 1 0 -2.443405 -1.173341 -1.594620 21 6 0 -2.362948 0.769971 -0.562074 22 1 0 -3.238119 1.172008 -0.009454 23 1 0 -2.443405 1.173333 -1.594625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3293828 0.8816306 0.6651126 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.7686880912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\endoproductopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 -0.002260 0.000000 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = -0.179329871865 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000591011 -0.000724994 -0.000034713 2 6 -0.000591022 0.000725005 -0.000034562 3 6 0.000191264 -0.002526319 -0.000526399 4 6 0.000191251 0.002526369 -0.000526175 5 1 0.000171740 0.000164388 0.000109571 6 1 0.000171730 -0.000164400 0.000109555 7 1 0.000020365 0.000230195 0.000398011 8 1 0.000020381 -0.000230223 0.000397949 9 6 0.001757734 0.000416167 -0.002010946 10 1 0.000644153 0.000136472 0.000317207 11 6 0.001757692 -0.000416156 -0.002010862 12 1 0.000644170 -0.000136471 0.000317171 13 6 -0.000012588 0.001278669 0.001003043 14 6 -0.000012693 -0.001278940 0.001002945 15 8 -0.002150415 -0.006459839 0.000645982 16 8 -0.002150554 0.006460038 0.000646033 17 8 0.000819328 0.000000051 -0.000250784 18 6 -0.001307318 -0.001722260 0.000868482 19 1 -0.000034538 -0.000286969 -0.001354330 20 1 0.000901096 -0.000199006 0.000709347 21 6 -0.001307415 0.001722227 0.000868397 22 1 -0.000034485 0.000286971 -0.001354300 23 1 0.000901135 0.000199024 0.000709378 ------------------------------------------------------------------- Cartesian Forces: Max 0.006460038 RMS 0.001466302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006723478 RMS 0.001151402 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= -2.16D-03 DEPred=-2.59D-03 R= 8.37D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 5.0454D-01 4.5067D-01 Trust test= 8.37D-01 RLast= 1.50D-01 DXMaxT set to 4.51D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00418 0.00622 0.00774 0.00820 0.01216 Eigenvalues --- 0.01294 0.01715 0.01949 0.01990 0.02824 Eigenvalues --- 0.03085 0.03701 0.04213 0.04526 0.04581 Eigenvalues --- 0.04876 0.04964 0.04985 0.05044 0.05305 Eigenvalues --- 0.05640 0.06423 0.07470 0.07886 0.07956 Eigenvalues --- 0.08125 0.08126 0.08806 0.09399 0.10505 Eigenvalues --- 0.12299 0.15908 0.16000 0.16296 0.18631 Eigenvalues --- 0.21472 0.24731 0.24906 0.24997 0.26059 Eigenvalues --- 0.26618 0.27599 0.28643 0.28937 0.29180 Eigenvalues --- 0.29705 0.29789 0.31286 0.31437 0.31458 Eigenvalues --- 0.31633 0.31634 0.31636 0.31657 0.31754 Eigenvalues --- 0.31754 0.34368 0.34389 0.44566 0.45543 Eigenvalues --- 0.51182 0.95464 1.06679 RFO step: Lambda=-3.52987127D-04 EMin= 4.17633030D-03 Quartic linear search produced a step of -0.13672. Iteration 1 RMS(Cart)= 0.00422901 RMS(Int)= 0.00001944 Iteration 2 RMS(Cart)= 0.00001707 RMS(Int)= 0.00000923 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83806 -0.00027 0.00023 -0.00112 -0.00089 2.83717 R2 2.11714 0.00017 -0.00057 0.00132 0.00075 2.11789 R3 2.90403 -0.00051 -0.00024 -0.00067 -0.00092 2.90311 R4 2.90807 -0.00041 -0.00052 -0.00090 -0.00142 2.90665 R5 2.83806 -0.00027 0.00023 -0.00112 -0.00089 2.83717 R6 2.11714 0.00017 -0.00057 0.00132 0.00075 2.11789 R7 2.90403 -0.00051 -0.00024 -0.00067 -0.00092 2.90311 R8 2.90807 -0.00041 -0.00052 -0.00090 -0.00142 2.90665 R9 2.53061 0.00195 0.00124 0.00108 0.00232 2.53293 R10 2.07226 0.00019 -0.00075 0.00160 0.00086 2.07311 R11 2.07226 0.00019 -0.00075 0.00160 0.00086 2.07311 R12 2.12575 -0.00018 -0.00094 0.00093 -0.00001 2.12573 R13 2.91999 0.00283 0.00089 0.00728 0.00814 2.92813 R14 2.86847 0.00275 -0.00173 0.00988 0.00814 2.87661 R15 2.12575 -0.00018 -0.00094 0.00093 -0.00001 2.12573 R16 2.86847 0.00275 -0.00173 0.00988 0.00814 2.87661 R17 2.27491 0.00672 0.00413 -0.00006 0.00407 2.27898 R18 2.60581 0.00389 0.00495 0.00068 0.00565 2.61146 R19 2.27491 0.00672 0.00413 -0.00006 0.00407 2.27898 R20 2.60581 0.00389 0.00495 0.00068 0.00565 2.61146 R21 2.09832 -0.00082 0.00231 -0.00574 -0.00343 2.09489 R22 2.10035 -0.00066 0.00202 -0.00487 -0.00284 2.09750 R23 2.91008 -0.00205 -0.00351 -0.00192 -0.00542 2.90465 R24 2.09832 -0.00082 0.00231 -0.00574 -0.00343 2.09489 R25 2.10035 -0.00066 0.00202 -0.00487 -0.00284 2.09750 A1 1.95446 -0.00005 0.00068 -0.00166 -0.00098 1.95348 A2 1.89889 0.00045 -0.00039 0.00267 0.00228 1.90116 A3 1.87618 -0.00026 -0.00023 -0.00025 -0.00048 1.87570 A4 1.92968 -0.00011 -0.00047 0.00230 0.00184 1.93152 A5 1.93999 0.00013 0.00049 -0.00159 -0.00110 1.93889 A6 1.86129 -0.00016 -0.00013 -0.00145 -0.00158 1.85971 A7 1.95446 -0.00005 0.00068 -0.00166 -0.00098 1.95348 A8 1.89888 0.00045 -0.00039 0.00267 0.00228 1.90116 A9 1.87618 -0.00026 -0.00023 -0.00025 -0.00048 1.87570 A10 1.92968 -0.00011 -0.00047 0.00230 0.00184 1.93152 A11 1.93999 0.00013 0.00049 -0.00159 -0.00110 1.93889 A12 1.86129 -0.00016 -0.00013 -0.00145 -0.00158 1.85971 A13 1.99533 -0.00022 -0.00013 -0.00011 -0.00023 1.99510 A14 2.09648 0.00054 -0.00102 0.00408 0.00306 2.09954 A15 2.19136 -0.00032 0.00114 -0.00398 -0.00284 2.18853 A16 1.99533 -0.00022 -0.00013 -0.00011 -0.00023 1.99510 A17 2.09648 0.00054 -0.00102 0.00408 0.00306 2.09954 A18 2.19136 -0.00032 0.00114 -0.00398 -0.00284 2.18853 A19 1.90911 0.00014 0.00051 -0.00455 -0.00404 1.90507 A20 1.91293 -0.00034 0.00001 -0.00132 -0.00130 1.91163 A21 1.96982 -0.00091 0.00112 -0.00644 -0.00529 1.96453 A22 1.95103 -0.00018 -0.00109 0.00352 0.00240 1.95343 A23 1.91719 0.00009 -0.00251 0.00847 0.00593 1.92312 A24 1.80252 0.00123 0.00197 0.00072 0.00268 1.80520 A25 1.91293 -0.00034 0.00001 -0.00132 -0.00130 1.91163 A26 1.90911 0.00014 0.00051 -0.00455 -0.00404 1.90507 A27 1.96982 -0.00091 0.00112 -0.00644 -0.00529 1.96453 A28 1.95103 -0.00018 -0.00109 0.00351 0.00240 1.95343 A29 1.80252 0.00123 0.00197 0.00072 0.00268 1.80520 A30 1.91719 0.00009 -0.00251 0.00847 0.00593 1.92312 A31 2.31672 -0.00002 0.00088 -0.00120 -0.00033 2.31640 A32 1.96018 -0.00277 -0.00295 -0.00554 -0.00849 1.95168 A33 2.00618 0.00279 0.00205 0.00666 0.00870 2.01488 A34 2.31672 -0.00002 0.00088 -0.00120 -0.00033 2.31640 A35 1.96018 -0.00277 -0.00295 -0.00554 -0.00849 1.95168 A36 2.00618 0.00279 0.00205 0.00666 0.00870 2.01488 A37 1.89888 0.00306 0.00196 0.00969 0.01167 1.91056 A38 1.90613 0.00032 -0.00069 0.00708 0.00639 1.91252 A39 1.91046 0.00016 0.00007 0.00370 0.00377 1.91423 A40 1.91425 0.00054 0.00085 0.00039 0.00124 1.91549 A41 1.84824 -0.00040 0.00417 -0.01558 -0.01140 1.83684 A42 1.94128 -0.00038 -0.00226 0.00271 0.00042 1.94170 A43 1.94219 -0.00025 -0.00205 0.00150 -0.00057 1.94162 A44 1.91425 0.00053 0.00085 0.00039 0.00124 1.91549 A45 1.90613 0.00032 -0.00069 0.00708 0.00639 1.91252 A46 1.91046 0.00016 0.00007 0.00370 0.00377 1.91423 A47 1.94128 -0.00038 -0.00226 0.00271 0.00042 1.94170 A48 1.94219 -0.00025 -0.00205 0.00150 -0.00057 1.94162 A49 1.84824 -0.00040 0.00417 -0.01558 -0.01140 1.83684 D1 3.13531 0.00039 -0.00004 0.00344 0.00339 3.13871 D2 -0.00982 0.00013 -0.00030 0.00161 0.00130 -0.00852 D3 0.99703 0.00026 0.00037 -0.00024 0.00013 0.99716 D4 -2.14810 -0.00001 0.00011 -0.00207 -0.00197 -2.15006 D5 -1.01223 0.00035 0.00084 0.00024 0.00108 -1.01115 D6 2.12582 0.00008 0.00058 -0.00159 -0.00101 2.12481 D7 -3.09300 0.00016 0.00061 0.00025 0.00086 -3.09214 D8 -0.94825 -0.00020 -0.00042 0.00080 0.00038 -0.94787 D9 1.05020 0.00058 0.00270 -0.00290 -0.00021 1.04999 D10 1.03702 0.00000 0.00032 -0.00098 -0.00065 1.03636 D11 -3.10142 -0.00036 -0.00070 -0.00043 -0.00113 -3.10255 D12 -1.10297 0.00041 0.00242 -0.00413 -0.00173 -1.10470 D13 -1.07411 0.00000 0.00008 0.00052 0.00060 -1.07350 D14 1.07064 -0.00036 -0.00094 0.00107 0.00012 1.07077 D15 3.06909 0.00041 0.00217 -0.00263 -0.00047 3.06862 D16 -1.16899 0.00003 0.00247 -0.00808 -0.00563 -1.17462 D17 3.09805 0.00024 -0.00219 0.00456 0.00237 3.10042 D18 0.96257 0.00010 -0.00023 0.00005 -0.00018 0.96239 D19 0.97559 -0.00013 0.00346 -0.01130 -0.00785 0.96774 D20 -1.04055 0.00008 -0.00120 0.00134 0.00014 -1.04041 D21 3.10716 -0.00005 0.00076 -0.00317 -0.00241 3.10475 D22 3.08012 -0.00029 0.00309 -0.01033 -0.00724 3.07288 D23 1.06398 -0.00008 -0.00157 0.00232 0.00076 1.06473 D24 -1.07150 -0.00021 0.00039 -0.00219 -0.00179 -1.07329 D25 -3.13531 -0.00039 0.00004 -0.00344 -0.00339 -3.13871 D26 0.00982 -0.00013 0.00030 -0.00161 -0.00130 0.00852 D27 -0.99703 -0.00026 -0.00037 0.00024 -0.00013 -0.99716 D28 2.14810 0.00001 -0.00011 0.00207 0.00197 2.15006 D29 1.01223 -0.00035 -0.00084 -0.00024 -0.00108 1.01115 D30 -2.12582 -0.00008 -0.00058 0.00159 0.00101 -2.12481 D31 0.94825 0.00020 0.00042 -0.00080 -0.00039 0.94787 D32 3.09300 -0.00016 -0.00061 -0.00025 -0.00087 3.09214 D33 -1.05020 -0.00058 -0.00270 0.00290 0.00021 -1.04999 D34 3.10142 0.00036 0.00070 0.00043 0.00113 3.10255 D35 -1.03701 0.00000 -0.00032 0.00098 0.00065 -1.03636 D36 1.10297 -0.00041 -0.00242 0.00413 0.00173 1.10470 D37 -1.07064 0.00036 0.00094 -0.00107 -0.00013 -1.07077 D38 1.07411 0.00000 -0.00008 -0.00052 -0.00061 1.07350 D39 -3.06909 -0.00041 -0.00217 0.00263 0.00047 -3.06862 D40 -0.96257 -0.00010 0.00023 -0.00005 0.00018 -0.96239 D41 1.16899 -0.00003 -0.00247 0.00808 0.00563 1.17462 D42 -3.09805 -0.00024 0.00219 -0.00456 -0.00237 -3.10042 D43 -3.10716 0.00005 -0.00076 0.00317 0.00241 -3.10475 D44 -0.97559 0.00013 -0.00346 0.01130 0.00785 -0.96774 D45 1.04055 -0.00008 0.00120 -0.00134 -0.00014 1.04041 D46 1.07150 0.00021 -0.00039 0.00219 0.00179 1.07330 D47 -3.08012 0.00029 -0.00309 0.01032 0.00724 -3.07288 D48 -1.06397 0.00008 0.00157 -0.00232 -0.00076 -1.06473 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -3.13783 0.00028 0.00028 0.00193 0.00220 -3.13563 D51 3.13783 -0.00028 -0.00028 -0.00193 -0.00220 3.13562 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.11972 0.00018 0.00007 0.00434 0.00441 -2.11530 D55 2.10341 -0.00054 0.00243 -0.00775 -0.00532 2.09808 D56 2.11971 -0.00018 -0.00007 -0.00433 -0.00441 2.11530 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.06006 -0.00073 0.00235 -0.01209 -0.00974 -2.06980 D59 -2.10341 0.00054 -0.00243 0.00775 0.00533 -2.09808 D60 2.06006 0.00073 -0.00235 0.01209 0.00974 2.06980 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.07628 0.00008 -0.00067 0.01187 0.01121 1.08749 D63 -2.08201 0.00007 -0.00188 0.00517 0.00331 -2.07870 D64 -1.05918 0.00047 -0.00027 0.01604 0.01578 -1.04340 D65 2.06571 0.00046 -0.00147 0.00934 0.00789 2.07360 D66 3.14045 -0.00004 0.00113 0.00754 0.00865 -3.13409 D67 -0.01784 -0.00004 -0.00007 0.00084 0.00076 -0.01709 D68 -1.07628 -0.00008 0.00067 -0.01187 -0.01121 -1.08749 D69 2.08201 -0.00007 0.00188 -0.00517 -0.00331 2.07870 D70 -3.14045 0.00004 -0.00113 -0.00754 -0.00865 3.13409 D71 0.01785 0.00004 0.00007 -0.00085 -0.00076 0.01708 D72 1.05918 -0.00047 0.00027 -0.01604 -0.01578 1.04340 D73 -2.06571 -0.00046 0.00147 -0.00935 -0.00789 -2.07360 D74 0.02984 0.00013 0.00015 -0.00122 -0.00105 0.02878 D75 -3.12528 0.00011 -0.00083 -0.00670 -0.00753 -3.13282 D76 -0.02984 -0.00013 -0.00015 0.00122 0.00105 -0.02878 D77 3.12528 -0.00011 0.00083 0.00670 0.00753 3.13281 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.11045 -0.00051 0.00176 -0.01089 -0.00913 -2.11959 D80 2.11648 0.00040 -0.00069 0.00590 0.00521 2.12169 D81 2.11045 0.00051 -0.00176 0.01089 0.00913 2.11958 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.05625 0.00091 -0.00244 0.01679 0.01434 -2.04191 D84 -2.11648 -0.00040 0.00069 -0.00589 -0.00521 -2.12169 D85 2.05625 -0.00091 0.00244 -0.01679 -0.01434 2.04191 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006723 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.020283 0.001800 NO RMS Displacement 0.004227 0.001200 NO Predicted change in Energy=-2.283744D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.151506 1.288279 0.096911 2 6 0 1.151507 -1.288279 0.096902 3 6 0 1.040257 -0.670190 1.460607 4 6 0 1.040256 0.670180 1.460612 5 1 0 1.144721 2.408043 0.143152 6 1 0 1.144724 -2.408043 0.143134 7 1 0 0.972862 -1.305586 2.352367 8 1 0 0.972861 1.305570 2.352377 9 6 0 -0.001705 0.774753 -0.778582 10 1 0 0.107501 1.194756 -1.816392 11 6 0 -0.001704 -0.774747 -0.778588 12 1 0 0.107502 -1.194743 -1.816400 13 6 0 -1.368779 1.128306 -0.209977 14 6 0 -1.368778 -1.128306 -0.209986 15 8 0 -1.916091 -2.180093 0.010450 16 8 0 -1.916093 2.180091 0.010466 17 8 0 -2.113632 -0.000001 0.076086 18 6 0 2.451036 0.768541 -0.541012 19 1 0 3.323275 1.170351 0.012763 20 1 0 2.548714 1.170776 -1.570894 21 6 0 2.451036 -0.768535 -0.541017 22 1 0 3.323276 -1.170349 0.012754 23 1 0 2.548715 -1.170762 -1.570903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.576559 0.000000 3 C 2.389067 1.501367 0.000000 4 C 1.501367 2.389067 1.340369 0.000000 5 H 1.120738 3.696618 3.349943 2.183296 0.000000 6 H 3.696618 1.120739 2.183296 3.349943 4.816086 7 H 3.441967 2.262595 1.097045 2.168737 4.324490 8 H 2.262595 3.441967 2.168737 1.097045 2.475006 9 C 1.536260 2.520411 2.861383 2.471964 2.198073 10 H 2.181610 3.303953 3.884170 3.447313 2.527390 11 C 2.520411 1.536260 2.471964 2.861383 3.506287 12 H 3.303953 2.181610 3.447313 3.884170 4.230335 13 C 2.543935 3.505125 3.439315 2.967186 2.842553 14 C 3.505125 2.543935 2.967187 3.439315 4.352947 15 O 4.631116 3.195773 3.622535 4.355114 5.516990 16 O 3.195773 4.631116 4.355114 3.622535 3.072158 17 O 3.510160 3.510160 3.508997 3.508997 4.052165 18 C 1.538133 2.515198 2.840197 2.450810 2.205109 19 H 2.176595 3.281542 3.270476 2.749293 2.508979 20 H 2.178893 3.283396 3.854166 3.422875 2.537711 21 C 2.515198 1.538133 2.450810 2.840197 3.502170 22 H 3.281542 2.176595 2.749293 3.270476 4.191419 23 H 3.283395 2.178893 3.422875 3.854166 4.209160 6 7 8 9 10 6 H 0.000000 7 H 2.475006 0.000000 8 H 4.324490 2.611156 0.000000 9 C 3.506287 3.883353 3.321814 0.000000 10 H 4.230335 4.937521 4.259079 1.124890 0.000000 11 C 2.198073 3.321814 3.883353 1.549500 2.228880 12 H 2.527390 4.259079 4.937521 2.228880 2.389499 13 C 4.352947 4.239424 3.475680 1.522236 2.182747 14 C 2.842554 3.475681 4.239425 2.411187 3.186935 15 O 3.072158 3.820391 5.097108 3.608124 4.338420 16 O 5.516990 5.097108 3.820391 2.502490 2.898832 17 O 4.052165 4.051228 4.051228 2.406436 3.153149 18 C 3.502170 3.854691 3.293189 2.464228 2.701927 19 H 4.191418 4.138653 3.319114 3.440671 3.699676 20 H 4.209161 4.899761 4.230075 2.699858 2.453644 21 C 2.205109 3.293190 3.854691 2.907596 3.312590 22 H 2.508979 3.319115 4.138654 3.932573 4.390979 23 H 2.537711 4.230075 4.899761 3.304156 3.408147 11 12 13 14 15 11 C 0.000000 12 H 1.124890 0.000000 13 C 2.411187 3.186935 0.000000 14 C 1.522236 2.182747 2.256612 0.000000 15 O 2.502490 2.898832 3.360602 1.205985 0.000000 16 O 3.608124 4.338420 1.205985 3.360602 4.360184 17 O 2.406436 3.153149 1.381925 1.381925 2.190007 18 C 2.907596 3.312590 3.850974 4.277684 5.298146 19 H 3.932573 4.390979 4.697525 5.229608 6.219038 20 H 3.304156 3.408148 4.147367 4.741792 5.802023 21 C 2.464227 2.701927 4.277684 3.850974 4.622599 22 H 3.440671 3.699676 5.229608 4.697525 5.335781 23 H 2.699857 2.453643 4.741792 4.147366 4.842925 16 17 18 19 20 16 O 0.000000 17 O 2.190007 0.000000 18 C 4.622599 4.669867 0.000000 19 H 5.335781 5.561806 1.108566 0.000000 20 H 4.842925 5.081411 1.109951 1.762928 0.000000 21 C 5.298146 4.669867 1.537076 2.196987 2.197980 22 H 6.219039 5.561806 2.196987 2.340700 2.930657 23 H 5.802022 5.081410 2.197980 2.930658 2.341539 21 22 23 21 C 0.000000 22 H 1.108566 0.000000 23 H 1.109951 1.762928 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068587 -1.288279 0.092074 2 6 0 -1.068587 1.288279 0.092074 3 6 0 -0.972299 0.670185 1.456915 4 6 0 -0.972299 -0.670185 1.456914 5 1 0 -1.062310 -2.408043 0.138382 6 1 0 -1.062310 2.408043 0.138382 7 1 0 -0.914689 1.305578 2.349362 8 1 0 -0.914689 -1.305578 2.349362 9 6 0 0.094157 -0.774750 -0.770718 10 1 0 -0.003661 -1.194750 -1.809664 11 6 0 0.094157 0.774750 -0.770718 12 1 0 -0.003661 1.194750 -1.809664 13 6 0 1.454912 -1.128306 -0.187155 14 6 0 1.454912 1.128306 -0.187156 15 8 0 1.999776 2.180092 0.039273 16 8 0 1.999776 -2.180092 0.039273 17 8 0 2.196583 0.000000 0.107064 18 6 0 -2.361042 -0.768538 -0.560061 19 1 0 -3.239302 -1.170350 -0.015887 20 1 0 -2.447420 -1.170769 -1.590955 21 6 0 -2.361042 0.768538 -0.560061 22 1 0 -3.239302 1.170350 -0.015888 23 1 0 -2.447419 1.170769 -1.590955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3225210 0.8823800 0.6638913 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.4840834476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\endoproductopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000239 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = -0.179555951920 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242324 -0.000249100 0.000142247 2 6 -0.000242357 0.000249108 0.000142283 3 6 0.000108283 -0.000723548 -0.000102559 4 6 0.000108226 0.000723513 -0.000102531 5 1 0.000011725 -0.000020668 0.000030920 6 1 0.000011720 0.000020677 0.000030923 7 1 -0.000005743 0.000218869 0.000001207 8 1 -0.000005733 -0.000218858 0.000001212 9 6 -0.000506567 -0.000912951 -0.000225699 10 1 0.000026266 -0.000270358 0.000306271 11 6 -0.000506658 0.000912961 -0.000225774 12 1 0.000026276 0.000270351 0.000306271 13 6 0.000245085 -0.001302339 -0.000423668 14 6 0.000245151 0.001302272 -0.000423443 15 8 -0.000015521 -0.000585578 0.000111194 16 8 -0.000015526 0.000585651 0.000111277 17 8 0.000626548 -0.000000003 0.000223199 18 6 -0.000743526 -0.000864602 0.000453138 19 1 0.000478178 0.000129224 -0.000008308 20 1 0.000330897 0.000219193 -0.000396490 21 6 -0.000743483 0.000864599 0.000453145 22 1 0.000478166 -0.000129220 -0.000008317 23 1 0.000330917 -0.000219193 -0.000396497 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302339 RMS 0.000438144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001274956 RMS 0.000201394 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= -2.26D-04 DEPred=-2.28D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 6.24D-02 DXNew= 7.5793D-01 1.8733D-01 Trust test= 9.90D-01 RLast= 6.24D-02 DXMaxT set to 4.51D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00622 0.00799 0.00822 0.01185 Eigenvalues --- 0.01290 0.01715 0.01945 0.01982 0.02838 Eigenvalues --- 0.03091 0.03686 0.04234 0.04377 0.04529 Eigenvalues --- 0.04595 0.04879 0.04968 0.05042 0.05210 Eigenvalues --- 0.05607 0.06432 0.07488 0.07921 0.07938 Eigenvalues --- 0.08128 0.08148 0.08788 0.09405 0.10517 Eigenvalues --- 0.12350 0.15729 0.15999 0.16263 0.18624 Eigenvalues --- 0.21232 0.24602 0.24723 0.24994 0.26605 Eigenvalues --- 0.26968 0.27121 0.28940 0.29014 0.29134 Eigenvalues --- 0.29804 0.31004 0.31384 0.31437 0.31515 Eigenvalues --- 0.31630 0.31634 0.31636 0.31749 0.31754 Eigenvalues --- 0.32855 0.34389 0.34397 0.44597 0.47838 Eigenvalues --- 0.52188 0.95464 1.05331 RFO step: Lambda=-3.56623884D-05 EMin= 4.17313300D-03 Quartic linear search produced a step of -0.01241. Iteration 1 RMS(Cart)= 0.00263015 RMS(Int)= 0.00001539 Iteration 2 RMS(Cart)= 0.00001148 RMS(Int)= 0.00000663 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83717 -0.00025 0.00001 -0.00069 -0.00067 2.83650 R2 2.11789 -0.00002 -0.00001 0.00004 0.00003 2.11792 R3 2.90311 0.00008 0.00001 0.00004 0.00005 2.90316 R4 2.90665 0.00001 0.00002 -0.00012 -0.00011 2.90654 R5 2.83717 -0.00025 0.00001 -0.00069 -0.00067 2.83650 R6 2.11789 -0.00002 -0.00001 0.00004 0.00003 2.11792 R7 2.90311 0.00008 0.00001 0.00004 0.00005 2.90316 R8 2.90665 0.00001 0.00002 -0.00012 -0.00011 2.90654 R9 2.53293 0.00014 -0.00003 0.00070 0.00067 2.53361 R10 2.07311 -0.00013 -0.00001 -0.00024 -0.00025 2.07287 R11 2.07311 -0.00013 -0.00001 -0.00024 -0.00025 2.07287 R12 2.12573 -0.00038 0.00000 -0.00116 -0.00116 2.12458 R13 2.92813 -0.00127 -0.00010 -0.00401 -0.00411 2.92402 R14 2.87661 -0.00062 -0.00010 -0.00100 -0.00110 2.87551 R15 2.12573 -0.00038 0.00000 -0.00116 -0.00116 2.12458 R16 2.87661 -0.00062 -0.00010 -0.00100 -0.00110 2.87551 R17 2.27898 0.00054 -0.00005 0.00082 0.00077 2.27976 R18 2.61146 -0.00051 -0.00007 -0.00076 -0.00083 2.61063 R19 2.27898 0.00054 -0.00005 0.00082 0.00077 2.27976 R20 2.61146 -0.00051 -0.00007 -0.00076 -0.00083 2.61063 R21 2.09489 0.00042 0.00004 0.00084 0.00088 2.09577 R22 2.09750 0.00048 0.00004 0.00109 0.00113 2.09863 R23 2.90465 -0.00059 0.00007 -0.00247 -0.00241 2.90225 R24 2.09489 0.00042 0.00004 0.00084 0.00088 2.09577 R25 2.09750 0.00048 0.00004 0.00109 0.00113 2.09863 A1 1.95348 -0.00008 0.00001 -0.00054 -0.00052 1.95295 A2 1.90116 0.00004 -0.00003 0.00075 0.00072 1.90189 A3 1.87570 0.00003 0.00001 -0.00067 -0.00066 1.87504 A4 1.93152 0.00006 -0.00002 0.00035 0.00033 1.93185 A5 1.93889 -0.00002 0.00001 -0.00024 -0.00023 1.93866 A6 1.85971 -0.00003 0.00002 0.00037 0.00039 1.86010 A7 1.95348 -0.00008 0.00001 -0.00054 -0.00052 1.95295 A8 1.90116 0.00004 -0.00003 0.00075 0.00072 1.90189 A9 1.87570 0.00003 0.00001 -0.00067 -0.00066 1.87504 A10 1.93152 0.00006 -0.00002 0.00035 0.00033 1.93185 A11 1.93889 -0.00002 0.00001 -0.00024 -0.00023 1.93866 A12 1.85971 -0.00003 0.00002 0.00037 0.00039 1.86010 A13 1.99510 -0.00012 0.00000 -0.00057 -0.00057 1.99454 A14 2.09954 0.00024 -0.00004 0.00179 0.00175 2.10129 A15 2.18853 -0.00013 0.00004 -0.00122 -0.00118 2.18734 A16 1.99510 -0.00012 0.00000 -0.00057 -0.00057 1.99454 A17 2.09954 0.00024 -0.00004 0.00179 0.00175 2.10129 A18 2.18853 -0.00013 0.00004 -0.00122 -0.00118 2.18734 A19 1.90507 0.00005 0.00005 0.00000 0.00005 1.90512 A20 1.91163 0.00010 0.00002 0.00021 0.00023 1.91186 A21 1.96453 -0.00020 0.00007 -0.00210 -0.00204 1.96249 A22 1.95343 -0.00012 -0.00003 -0.00067 -0.00070 1.95273 A23 1.92312 0.00011 -0.00007 0.00199 0.00191 1.92504 A24 1.80520 0.00005 -0.00003 0.00055 0.00052 1.80571 A25 1.91163 0.00010 0.00002 0.00021 0.00023 1.91186 A26 1.90507 0.00005 0.00005 0.00000 0.00005 1.90512 A27 1.96453 -0.00020 0.00007 -0.00210 -0.00204 1.96249 A28 1.95343 -0.00012 -0.00003 -0.00067 -0.00070 1.95273 A29 1.80520 0.00005 -0.00003 0.00055 0.00052 1.80571 A30 1.92312 0.00011 -0.00007 0.00199 0.00191 1.92504 A31 2.31640 -0.00031 0.00000 -0.00123 -0.00125 2.31514 A32 1.95168 0.00009 0.00011 -0.00030 -0.00023 1.95145 A33 2.01488 0.00022 -0.00011 0.00181 0.00168 2.01656 A34 2.31640 -0.00031 0.00000 -0.00123 -0.00125 2.31514 A35 1.95168 0.00009 0.00011 -0.00030 -0.00023 1.95145 A36 2.01488 0.00022 -0.00011 0.00181 0.00168 2.01656 A37 1.91056 -0.00028 -0.00014 -0.00009 -0.00025 1.91031 A38 1.91252 0.00012 -0.00008 0.00212 0.00204 1.91455 A39 1.91423 0.00010 -0.00005 0.00212 0.00207 1.91630 A40 1.91549 -0.00002 -0.00002 -0.00005 -0.00006 1.91542 A41 1.83684 -0.00013 0.00014 -0.00381 -0.00367 1.83316 A42 1.94170 0.00000 -0.00001 -0.00064 -0.00065 1.94106 A43 1.94162 -0.00007 0.00001 0.00024 0.00024 1.94187 A44 1.91549 -0.00002 -0.00002 -0.00005 -0.00006 1.91542 A45 1.91252 0.00012 -0.00008 0.00212 0.00204 1.91455 A46 1.91423 0.00011 -0.00005 0.00212 0.00207 1.91630 A47 1.94170 0.00000 -0.00001 -0.00064 -0.00065 1.94106 A48 1.94162 -0.00007 0.00001 0.00024 0.00024 1.94187 A49 1.83684 -0.00013 0.00014 -0.00381 -0.00367 1.83316 D1 3.13871 -0.00003 -0.00004 0.00017 0.00012 3.13883 D2 -0.00852 0.00002 -0.00002 0.00033 0.00032 -0.00820 D3 0.99716 -0.00008 0.00000 -0.00045 -0.00045 0.99671 D4 -2.15006 -0.00003 0.00002 -0.00028 -0.00026 -2.15032 D5 -1.01115 -0.00008 -0.00001 -0.00092 -0.00093 -1.01208 D6 2.12481 -0.00003 0.00001 -0.00075 -0.00074 2.12407 D7 -3.09214 0.00000 -0.00001 0.00064 0.00063 -3.09150 D8 -0.94787 -0.00005 0.00000 -0.00006 -0.00006 -0.94793 D9 1.04999 -0.00004 0.00000 -0.00046 -0.00046 1.04953 D10 1.03636 0.00003 0.00001 0.00057 0.00058 1.03694 D11 -3.10255 -0.00002 0.00001 -0.00013 -0.00011 -3.10267 D12 -1.10470 -0.00001 0.00002 -0.00053 -0.00051 -1.10521 D13 -1.07350 0.00003 -0.00001 0.00043 0.00042 -1.07308 D14 1.07077 -0.00002 0.00000 -0.00027 -0.00027 1.07050 D15 3.06862 -0.00001 0.00001 -0.00068 -0.00067 3.06795 D16 -1.17462 0.00007 0.00007 0.00062 0.00069 -1.17393 D17 3.10042 0.00010 -0.00003 0.00282 0.00279 3.10321 D18 0.96239 0.00014 0.00000 0.00117 0.00117 0.96356 D19 0.96774 -0.00002 0.00010 -0.00063 -0.00054 0.96720 D20 -1.04041 0.00002 0.00000 0.00157 0.00157 -1.03884 D21 3.10475 0.00005 0.00003 -0.00008 -0.00005 3.10470 D22 3.07288 0.00003 0.00009 -0.00011 -0.00002 3.07286 D23 1.06473 0.00006 -0.00001 0.00209 0.00208 1.06682 D24 -1.07329 0.00010 0.00002 0.00044 0.00047 -1.07283 D25 -3.13871 0.00003 0.00004 -0.00017 -0.00012 -3.13883 D26 0.00852 -0.00002 0.00002 -0.00033 -0.00032 0.00820 D27 -0.99716 0.00008 0.00000 0.00045 0.00045 -0.99671 D28 2.15006 0.00003 -0.00002 0.00028 0.00026 2.15032 D29 1.01115 0.00008 0.00001 0.00092 0.00093 1.01208 D30 -2.12481 0.00003 -0.00001 0.00075 0.00074 -2.12407 D31 0.94787 0.00005 0.00000 0.00006 0.00006 0.94793 D32 3.09214 0.00000 0.00001 -0.00064 -0.00063 3.09151 D33 -1.04999 0.00004 0.00000 0.00047 0.00046 -1.04953 D34 3.10255 0.00002 -0.00001 0.00013 0.00011 3.10267 D35 -1.03636 -0.00003 -0.00001 -0.00057 -0.00058 -1.03694 D36 1.10470 0.00001 -0.00002 0.00054 0.00052 1.10521 D37 -1.07077 0.00002 0.00000 0.00027 0.00027 -1.07050 D38 1.07350 -0.00003 0.00001 -0.00043 -0.00042 1.07308 D39 -3.06862 0.00001 -0.00001 0.00068 0.00067 -3.06795 D40 -0.96239 -0.00014 0.00000 -0.00117 -0.00117 -0.96356 D41 1.17462 -0.00007 -0.00007 -0.00062 -0.00069 1.17393 D42 -3.10042 -0.00010 0.00003 -0.00282 -0.00279 -3.10321 D43 -3.10475 -0.00005 -0.00003 0.00008 0.00005 -3.10470 D44 -0.96774 0.00002 -0.00010 0.00063 0.00054 -0.96720 D45 1.04041 -0.00002 0.00000 -0.00157 -0.00157 1.03884 D46 1.07330 -0.00010 -0.00002 -0.00044 -0.00047 1.07283 D47 -3.07288 -0.00003 -0.00009 0.00011 0.00002 -3.07286 D48 -1.06473 -0.00006 0.00001 -0.00209 -0.00208 -1.06682 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -3.13563 -0.00005 -0.00003 -0.00019 -0.00022 -3.13584 D51 3.13562 0.00005 0.00003 0.00019 0.00022 3.13584 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.11530 -0.00005 -0.00005 0.00030 0.00024 -2.11506 D55 2.09808 -0.00015 0.00007 -0.00205 -0.00198 2.09610 D56 2.11530 0.00005 0.00005 -0.00030 -0.00025 2.11506 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.06980 -0.00010 0.00012 -0.00235 -0.00222 -2.07202 D59 -2.09808 0.00015 -0.00007 0.00204 0.00198 -2.09611 D60 2.06980 0.00010 -0.00012 0.00235 0.00222 2.07202 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.08749 -0.00009 -0.00014 -0.00717 -0.00731 1.08018 D63 -2.07870 0.00004 -0.00004 0.00821 0.00818 -2.07052 D64 -1.04340 -0.00009 -0.00020 -0.00714 -0.00733 -1.05073 D65 2.07360 0.00004 -0.00010 0.00825 0.00815 2.08176 D66 -3.13409 -0.00004 -0.00011 -0.00762 -0.00773 3.14137 D67 -0.01709 0.00010 -0.00001 0.00776 0.00776 -0.00933 D68 -1.08749 0.00009 0.00014 0.00717 0.00730 -1.08018 D69 2.07870 -0.00004 0.00004 -0.00821 -0.00817 2.07052 D70 3.13409 0.00004 0.00011 0.00762 0.00772 -3.14138 D71 0.01708 -0.00010 0.00001 -0.00776 -0.00776 0.00933 D72 1.04340 0.00009 0.00020 0.00713 0.00733 1.05072 D73 -2.07360 -0.00004 0.00010 -0.00825 -0.00815 -2.08175 D74 0.02878 -0.00017 0.00001 -0.01308 -0.01307 0.01571 D75 -3.13282 -0.00007 0.00009 -0.00061 -0.00049 -3.13331 D76 -0.02878 0.00017 -0.00001 0.01308 0.01307 -0.01571 D77 3.13281 0.00007 -0.00009 0.00061 0.00050 3.13331 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.11959 -0.00014 0.00011 -0.00221 -0.00210 -2.12169 D80 2.12169 0.00007 -0.00006 0.00280 0.00273 2.12442 D81 2.11958 0.00014 -0.00011 0.00221 0.00210 2.12168 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.04191 0.00021 -0.00018 0.00501 0.00483 -2.03708 D84 -2.12169 -0.00007 0.00006 -0.00280 -0.00273 -2.12442 D85 2.04191 -0.00021 0.00018 -0.00501 -0.00483 2.03708 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001275 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.015918 0.001800 NO RMS Displacement 0.002631 0.001200 NO Predicted change in Energy=-1.789179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.149569 1.287536 0.095545 2 6 0 1.149570 -1.287536 0.095535 3 6 0 1.037884 -0.670368 1.459230 4 6 0 1.037883 0.670358 1.459235 5 1 0 1.142900 2.407320 0.141748 6 1 0 1.142903 -2.407320 0.141730 7 1 0 0.969965 -1.304631 2.351597 8 1 0 0.969963 1.304613 2.351607 9 6 0 -0.002660 0.773665 -0.781084 10 1 0 0.107848 1.192705 -1.818483 11 6 0 -0.002659 -0.773660 -0.781089 12 1 0 0.107847 -1.192693 -1.818491 13 6 0 -1.368507 1.127848 -0.211480 14 6 0 -1.368506 -1.127848 -0.211486 15 8 0 -1.911439 -2.181058 0.015139 16 8 0 -1.911441 2.181057 0.015153 17 8 0 -2.109350 -0.000001 0.084510 18 6 0 2.450102 0.767905 -0.540280 19 1 0 3.323202 1.169214 0.013437 20 1 0 2.552292 1.170607 -1.570187 21 6 0 2.450103 -0.767898 -0.540286 22 1 0 3.323203 -1.169212 0.013427 23 1 0 2.552293 -1.170592 -1.570197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.575071 0.000000 3 C 2.388618 1.501011 0.000000 4 C 1.501011 2.388618 1.340726 0.000000 5 H 1.120757 3.695150 3.349470 2.182622 0.000000 6 H 3.695150 1.120757 2.182622 3.349470 4.814640 7 H 3.441127 2.263264 1.096914 2.168295 4.323415 8 H 2.263264 3.441127 2.168295 1.096914 2.475752 9 C 1.536285 2.518858 2.861288 2.472333 2.198353 10 H 2.181210 3.301552 3.883222 3.446918 2.527672 11 C 2.518858 1.536285 2.472333 2.861288 3.504649 12 H 3.301552 2.181210 3.446918 3.883222 4.227761 13 C 2.541746 3.502721 3.437379 2.965013 2.840596 14 C 3.502720 2.541745 2.965012 3.437377 4.350787 15 O 4.626811 3.189769 3.614705 4.349079 5.513459 16 O 3.189768 4.626812 4.349081 3.614705 3.065326 17 O 3.504058 3.504059 3.499190 3.499189 4.046678 18 C 1.538076 2.514057 2.839195 2.449886 2.204908 19 H 2.178399 3.281316 3.270636 2.749886 2.510594 20 H 2.180819 3.284011 3.854866 3.423607 2.539009 21 C 2.514056 1.538076 2.449886 2.839196 3.500851 22 H 3.281317 2.178399 2.749887 3.270637 4.190676 23 H 3.284010 2.180819 3.423607 3.854866 4.209346 6 7 8 9 10 6 H 0.000000 7 H 2.475751 0.000000 8 H 4.323415 2.609244 0.000000 9 C 3.504649 3.883169 3.322898 0.000000 10 H 4.227760 4.936547 4.259743 1.124278 0.000000 11 C 2.198353 3.322898 3.883168 1.547325 2.225980 12 H 2.527672 4.259743 4.936547 2.225980 2.385397 13 C 4.350788 4.237307 3.474061 1.521655 2.183183 14 C 2.840596 3.474060 4.237304 2.409508 3.185439 15 O 3.065327 3.811778 5.090330 3.606633 4.338429 16 O 5.513460 5.090333 3.811778 2.501638 2.901136 17 O 4.046679 4.040288 4.040286 2.405402 3.155930 18 C 3.500851 3.853461 3.292701 2.464561 2.701928 19 H 4.190675 4.138191 3.320106 3.442249 3.700673 20 H 4.209347 4.900097 4.231098 2.703336 2.457122 21 C 2.204908 3.292701 3.853461 2.906965 3.311179 22 H 2.510594 3.320107 4.138192 3.932859 4.390108 23 H 2.539009 4.231098 4.900097 3.306149 3.409125 11 12 13 14 15 11 C 0.000000 12 H 1.124278 0.000000 13 C 2.409508 3.185438 0.000000 14 C 1.521655 2.183183 2.255696 0.000000 15 O 2.501638 2.901135 3.360803 1.206395 0.000000 16 O 3.606633 4.338428 1.206395 3.360803 4.362115 17 O 2.405402 3.155929 1.381486 1.381486 2.191117 18 C 2.906966 3.311181 3.849604 4.275950 5.294140 19 H 3.932860 4.390110 4.697279 5.228691 6.214966 20 H 3.306150 3.409128 4.149769 4.743588 5.802743 21 C 2.464561 2.701929 4.275951 3.849604 4.618287 22 H 3.442249 3.700674 5.228692 4.697279 5.331540 23 H 2.703336 2.457123 4.743587 4.149769 4.843474 16 17 18 19 20 16 O 0.000000 17 O 2.191117 0.000000 18 C 4.618286 4.665688 0.000000 19 H 5.331539 5.557404 1.109033 0.000000 20 H 4.843473 5.083233 1.110550 1.761297 0.000000 21 C 5.294140 4.665689 1.535803 2.195750 2.197485 22 H 6.214966 5.557404 2.195750 2.338426 2.928633 23 H 5.802741 5.083233 2.197485 2.928633 2.341199 21 22 23 21 C 0.000000 22 H 1.109033 0.000000 23 H 1.110550 1.761297 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066096 -1.287536 0.091803 2 6 0 -1.066097 1.287536 0.091801 3 6 0 -0.967127 0.670364 1.456476 4 6 0 -0.967126 -0.670362 1.456477 5 1 0 -1.059859 -2.407320 0.138063 6 1 0 -1.059861 2.407320 0.138059 7 1 0 -0.907529 1.304624 2.349439 8 1 0 -0.907527 -1.304620 2.349441 9 6 0 0.094254 -0.773663 -0.774046 10 1 0 -0.006579 -1.192699 -1.812431 11 6 0 0.094254 0.773662 -0.774047 12 1 0 -0.006578 1.192698 -1.812432 13 6 0 1.454732 -1.127848 -0.191737 14 6 0 1.454732 1.127848 -0.191736 15 8 0 1.995529 2.181058 0.039944 16 8 0 1.995530 -2.181058 0.039944 17 8 0 2.192784 0.000000 0.111149 18 6 0 -2.360646 -0.767902 -0.556116 19 1 0 -3.238869 -1.169214 -0.010562 20 1 0 -2.453232 -1.170602 -1.586931 21 6 0 -2.360647 0.767900 -0.556117 22 1 0 -3.238870 1.169212 -0.010565 23 1 0 -2.453232 1.170598 -1.586934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3224659 0.8842029 0.6649757 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.6193120547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\endoproductopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000466 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = -0.179562648816 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122442 0.000261493 0.000101853 2 6 0.000122493 -0.000261489 0.000101810 3 6 0.000018189 -0.000053667 0.000090725 4 6 0.000018279 0.000053679 0.000090695 5 1 -0.000024305 -0.000011744 -0.000015779 6 1 -0.000024304 0.000011749 -0.000015786 7 1 0.000003091 0.000081066 -0.000016644 8 1 0.000003081 -0.000081054 -0.000016641 9 6 -0.000233798 0.000020161 -0.000533916 10 1 0.000040089 0.000001017 0.000023840 11 6 -0.000233710 -0.000020158 -0.000533784 12 1 0.000040091 -0.000001018 0.000023862 13 6 0.000415234 -0.000080277 0.001025954 14 6 0.000415032 0.000080277 0.001025509 15 8 -0.000062432 0.000192096 -0.000427514 16 8 -0.000062497 -0.000192114 -0.000427676 17 8 -0.000486213 0.000000003 -0.000478873 18 6 -0.000212717 -0.000066403 0.000047753 19 1 0.000164894 0.000144908 0.000087976 20 1 0.000012455 0.000119865 -0.000144559 21 6 -0.000212723 0.000066389 0.000047774 22 1 0.000164887 -0.000144910 0.000087972 23 1 0.000012443 -0.000119866 -0.000144554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001025954 RMS 0.000257408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260972 RMS 0.000085940 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.70D-06 DEPred=-1.79D-05 R= 3.74D-01 Trust test= 3.74D-01 RLast= 3.62D-02 DXMaxT set to 4.51D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00417 0.00621 0.00822 0.00887 0.01289 Eigenvalues --- 0.01715 0.01930 0.01944 0.02130 0.02838 Eigenvalues --- 0.03090 0.03681 0.03763 0.04237 0.04529 Eigenvalues --- 0.04599 0.04881 0.04963 0.05060 0.05211 Eigenvalues --- 0.05601 0.06449 0.07494 0.07928 0.07974 Eigenvalues --- 0.08149 0.08154 0.08662 0.09431 0.10517 Eigenvalues --- 0.12364 0.15299 0.15999 0.16246 0.18619 Eigenvalues --- 0.21106 0.23959 0.24717 0.24999 0.26599 Eigenvalues --- 0.26820 0.27052 0.28938 0.28942 0.29435 Eigenvalues --- 0.29805 0.30963 0.31429 0.31437 0.31627 Eigenvalues --- 0.31634 0.31636 0.31742 0.31754 0.32044 Eigenvalues --- 0.32390 0.34383 0.34389 0.44598 0.47122 Eigenvalues --- 0.51998 0.95464 1.04438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.60958023D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61456 0.38544 Iteration 1 RMS(Cart)= 0.00210219 RMS(Int)= 0.00001455 Iteration 2 RMS(Cart)= 0.00001107 RMS(Int)= 0.00000729 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83650 0.00011 0.00026 -0.00048 -0.00022 2.83628 R2 2.11792 -0.00001 -0.00001 0.00005 0.00004 2.11796 R3 2.90316 0.00018 -0.00002 0.00039 0.00037 2.90353 R4 2.90654 -0.00001 0.00004 -0.00012 -0.00008 2.90646 R5 2.83650 0.00011 0.00026 -0.00048 -0.00022 2.83628 R6 2.11792 -0.00001 -0.00001 0.00005 0.00004 2.11796 R7 2.90316 0.00018 -0.00002 0.00039 0.00037 2.90353 R8 2.90654 -0.00001 0.00004 -0.00012 -0.00008 2.90646 R9 2.53361 0.00007 -0.00026 0.00073 0.00047 2.53407 R10 2.07287 -0.00006 0.00010 -0.00028 -0.00019 2.07268 R11 2.07287 -0.00006 0.00010 -0.00028 -0.00019 2.07268 R12 2.12458 -0.00002 0.00045 -0.00108 -0.00064 2.12394 R13 2.92402 -0.00003 0.00158 -0.00361 -0.00202 2.92200 R14 2.87551 0.00000 0.00042 -0.00066 -0.00024 2.87527 R15 2.12458 -0.00002 0.00045 -0.00108 -0.00064 2.12394 R16 2.87551 0.00000 0.00042 -0.00066 -0.00024 2.87527 R17 2.27976 -0.00022 -0.00030 0.00059 0.00030 2.28005 R18 2.61063 -0.00003 0.00032 -0.00078 -0.00046 2.61017 R19 2.27976 -0.00022 -0.00030 0.00059 0.00030 2.28005 R20 2.61063 -0.00003 0.00032 -0.00078 -0.00046 2.61017 R21 2.09577 0.00023 -0.00034 0.00107 0.00073 2.09650 R22 2.09863 0.00018 -0.00044 0.00123 0.00080 2.09943 R23 2.90225 0.00026 0.00093 -0.00173 -0.00080 2.90145 R24 2.09577 0.00023 -0.00034 0.00107 0.00073 2.09650 R25 2.09863 0.00018 -0.00044 0.00123 0.00080 2.09943 A1 1.95295 0.00002 0.00020 -0.00032 -0.00011 1.95284 A2 1.90189 0.00001 -0.00028 0.00083 0.00055 1.90243 A3 1.87504 -0.00001 0.00025 -0.00078 -0.00052 1.87452 A4 1.93185 0.00001 -0.00013 0.00040 0.00027 1.93212 A5 1.93866 0.00003 0.00009 -0.00004 0.00005 1.93871 A6 1.86010 -0.00006 -0.00015 -0.00010 -0.00025 1.85985 A7 1.95295 0.00002 0.00020 -0.00032 -0.00011 1.95284 A8 1.90189 0.00001 -0.00028 0.00083 0.00055 1.90243 A9 1.87504 -0.00001 0.00025 -0.00078 -0.00052 1.87452 A10 1.93185 0.00001 -0.00013 0.00040 0.00027 1.93212 A11 1.93866 0.00003 0.00009 -0.00004 0.00005 1.93871 A12 1.86010 -0.00006 -0.00015 -0.00010 -0.00025 1.85985 A13 1.99454 0.00002 0.00022 -0.00035 -0.00013 1.99440 A14 2.10129 0.00005 -0.00068 0.00190 0.00123 2.10252 A15 2.18734 -0.00007 0.00046 -0.00155 -0.00109 2.18625 A16 1.99454 0.00002 0.00022 -0.00035 -0.00013 1.99440 A17 2.10129 0.00005 -0.00068 0.00190 0.00123 2.10252 A18 2.18734 -0.00007 0.00046 -0.00155 -0.00109 2.18625 A19 1.90512 -0.00002 -0.00002 -0.00014 -0.00015 1.90497 A20 1.91186 0.00003 -0.00009 0.00034 0.00025 1.91211 A21 1.96249 0.00001 0.00078 -0.00209 -0.00131 1.96118 A22 1.95273 0.00001 0.00027 -0.00073 -0.00045 1.95228 A23 1.92504 0.00003 -0.00074 0.00225 0.00151 1.92655 A24 1.80571 -0.00006 -0.00020 0.00034 0.00014 1.80586 A25 1.91186 0.00003 -0.00009 0.00034 0.00025 1.91211 A26 1.90512 -0.00002 -0.00002 -0.00014 -0.00015 1.90497 A27 1.96249 0.00001 0.00078 -0.00209 -0.00131 1.96118 A28 1.95273 0.00001 0.00027 -0.00072 -0.00045 1.95228 A29 1.80571 -0.00006 -0.00020 0.00034 0.00014 1.80586 A30 1.92504 0.00003 -0.00074 0.00225 0.00151 1.92655 A31 2.31514 -0.00009 0.00048 -0.00149 -0.00105 2.31410 A32 1.95145 0.00017 0.00009 -0.00010 -0.00003 1.95143 A33 2.01656 -0.00009 -0.00065 0.00151 0.00082 2.01738 A34 2.31514 -0.00009 0.00048 -0.00149 -0.00105 2.31410 A35 1.95145 0.00017 0.00009 -0.00010 -0.00003 1.95143 A36 2.01656 -0.00009 -0.00065 0.00151 0.00082 2.01738 A37 1.91031 -0.00022 0.00010 -0.00051 -0.00039 1.90992 A38 1.91455 -0.00002 -0.00079 0.00200 0.00122 1.91577 A39 1.91630 -0.00003 -0.00080 0.00179 0.00099 1.91729 A40 1.91542 0.00000 0.00002 0.00006 0.00008 1.91551 A41 1.83316 -0.00002 0.00142 -0.00419 -0.00278 1.83039 A42 1.94106 0.00003 0.00025 -0.00020 0.00005 1.94111 A43 1.94187 0.00004 -0.00009 0.00047 0.00038 1.94224 A44 1.91542 0.00000 0.00002 0.00006 0.00008 1.91551 A45 1.91455 -0.00002 -0.00079 0.00200 0.00122 1.91577 A46 1.91630 -0.00003 -0.00080 0.00179 0.00099 1.91729 A47 1.94106 0.00003 0.00025 -0.00020 0.00005 1.94111 A48 1.94187 0.00004 -0.00009 0.00047 0.00038 1.94224 A49 1.83316 -0.00002 0.00142 -0.00419 -0.00278 1.83039 D1 3.13883 -0.00003 -0.00005 0.00005 0.00000 3.13883 D2 -0.00820 -0.00001 -0.00012 0.00018 0.00006 -0.00814 D3 0.99671 -0.00006 0.00017 -0.00083 -0.00065 0.99606 D4 -2.15032 -0.00004 0.00010 -0.00069 -0.00059 -2.15091 D5 -1.01208 0.00001 0.00036 -0.00072 -0.00036 -1.01244 D6 2.12407 0.00003 0.00028 -0.00058 -0.00030 2.12377 D7 -3.09150 0.00004 -0.00024 0.00112 0.00088 -3.09063 D8 -0.94793 0.00005 0.00002 0.00035 0.00038 -0.94755 D9 1.04953 0.00000 0.00018 -0.00023 -0.00005 1.04948 D10 1.03694 0.00000 -0.00022 0.00069 0.00047 1.03741 D11 -3.10267 0.00002 0.00004 -0.00007 -0.00003 -3.10270 D12 -1.10521 -0.00003 0.00020 -0.00066 -0.00046 -1.10567 D13 -1.07308 0.00000 -0.00016 0.00057 0.00041 -1.07267 D14 1.07050 0.00002 0.00010 -0.00020 -0.00009 1.07040 D15 3.06795 -0.00003 0.00026 -0.00078 -0.00052 3.06743 D16 -1.17393 -0.00005 -0.00027 -0.00020 -0.00046 -1.17439 D17 3.10321 0.00000 -0.00108 0.00271 0.00163 3.10484 D18 0.96356 -0.00002 -0.00045 0.00091 0.00046 0.96402 D19 0.96720 -0.00002 0.00021 -0.00113 -0.00092 0.96629 D20 -1.03884 0.00003 -0.00060 0.00178 0.00118 -1.03766 D21 3.10470 0.00001 0.00002 -0.00002 0.00000 3.10470 D22 3.07286 -0.00003 0.00001 -0.00072 -0.00072 3.07215 D23 1.06682 0.00003 -0.00080 0.00218 0.00138 1.06820 D24 -1.07283 0.00000 -0.00018 0.00038 0.00020 -1.07263 D25 -3.13883 0.00003 0.00005 -0.00005 0.00000 -3.13883 D26 0.00820 0.00001 0.00012 -0.00018 -0.00006 0.00814 D27 -0.99671 0.00006 -0.00017 0.00083 0.00065 -0.99606 D28 2.15032 0.00004 -0.00010 0.00069 0.00059 2.15091 D29 1.01208 -0.00001 -0.00036 0.00072 0.00036 1.01244 D30 -2.12407 -0.00003 -0.00028 0.00058 0.00030 -2.12377 D31 0.94793 -0.00005 -0.00002 -0.00035 -0.00038 0.94755 D32 3.09151 -0.00004 0.00024 -0.00112 -0.00088 3.09063 D33 -1.04953 0.00000 -0.00018 0.00023 0.00005 -1.04948 D34 3.10267 -0.00002 -0.00004 0.00007 0.00003 3.10270 D35 -1.03694 0.00000 0.00022 -0.00069 -0.00047 -1.03741 D36 1.10521 0.00003 -0.00020 0.00066 0.00046 1.10567 D37 -1.07050 -0.00002 -0.00011 0.00020 0.00009 -1.07040 D38 1.07308 0.00000 0.00016 -0.00057 -0.00041 1.07267 D39 -3.06795 0.00003 -0.00026 0.00078 0.00052 -3.06743 D40 -0.96356 0.00002 0.00045 -0.00091 -0.00046 -0.96402 D41 1.17393 0.00005 0.00027 0.00020 0.00046 1.17439 D42 -3.10321 0.00000 0.00108 -0.00271 -0.00163 -3.10484 D43 -3.10470 -0.00001 -0.00002 0.00002 0.00000 -3.10470 D44 -0.96720 0.00002 -0.00021 0.00112 0.00092 -0.96629 D45 1.03884 -0.00003 0.00060 -0.00178 -0.00118 1.03766 D46 1.07283 0.00000 0.00018 -0.00038 -0.00020 1.07263 D47 -3.07286 0.00003 -0.00001 0.00072 0.00072 -3.07215 D48 -1.06682 -0.00003 0.00080 -0.00218 -0.00138 -1.06820 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -3.13584 -0.00002 0.00008 -0.00016 -0.00007 -3.13591 D51 3.13584 0.00002 -0.00008 0.00016 0.00007 3.13591 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.11506 0.00000 -0.00009 0.00041 0.00032 -2.11474 D55 2.09610 0.00000 0.00076 -0.00209 -0.00133 2.09478 D56 2.11506 0.00000 0.00010 -0.00041 -0.00032 2.11474 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.07202 0.00000 0.00086 -0.00250 -0.00165 -2.07367 D59 -2.09611 0.00000 -0.00076 0.00209 0.00133 -2.09478 D60 2.07202 0.00000 -0.00086 0.00250 0.00165 2.07367 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.08018 0.00022 0.00282 0.01140 0.01420 1.09438 D63 -2.07052 -0.00014 -0.00315 -0.00082 -0.00398 -2.07450 D64 -1.05073 0.00021 0.00283 0.01141 0.01423 -1.03650 D65 2.08176 -0.00015 -0.00314 -0.00081 -0.00396 2.07780 D66 3.14137 0.00022 0.00298 0.01097 0.01394 -3.12787 D67 -0.00933 -0.00014 -0.00299 -0.00125 -0.00424 -0.01357 D68 -1.08018 -0.00022 -0.00282 -0.01139 -0.01420 -1.09438 D69 2.07052 0.00014 0.00315 0.00082 0.00398 2.07450 D70 -3.14138 -0.00022 -0.00298 -0.01097 -0.01394 3.12787 D71 0.00933 0.00014 0.00299 0.00125 0.00424 0.01357 D72 1.05072 -0.00021 -0.00282 -0.01141 -0.01423 1.03650 D73 -2.08175 0.00015 0.00314 0.00081 0.00395 -2.07780 D74 0.01571 0.00023 0.00504 0.00209 0.00714 0.02285 D75 -3.13331 -0.00007 0.00019 -0.00788 -0.00772 -3.14103 D76 -0.01571 -0.00023 -0.00504 -0.00209 -0.00714 -0.02285 D77 3.13331 0.00006 -0.00019 0.00788 0.00771 3.14102 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.12169 0.00000 0.00081 -0.00243 -0.00163 -2.12331 D80 2.12442 -0.00001 -0.00105 0.00261 0.00156 2.12598 D81 2.12168 0.00000 -0.00081 0.00244 0.00163 2.12331 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.03708 -0.00002 -0.00186 0.00505 0.00318 -2.03390 D84 -2.12442 0.00001 0.00105 -0.00261 -0.00156 -2.12598 D85 2.03708 0.00002 0.00186 -0.00504 -0.00318 2.03390 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.014263 0.001800 NO RMS Displacement 0.002103 0.001200 NO Predicted change in Energy=-1.376508D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.149342 1.287429 0.096227 2 6 0 1.149343 -1.287429 0.096217 3 6 0 1.039304 -0.670492 1.460024 4 6 0 1.039303 0.670482 1.460029 5 1 0 1.142730 2.407235 0.142416 6 1 0 1.142732 -2.407236 0.142398 7 1 0 0.972351 -1.303718 2.353077 8 1 0 0.972350 1.303701 2.353086 9 6 0 -0.003278 0.773130 -0.779983 10 1 0 0.107139 1.191572 -1.817268 11 6 0 -0.003277 -0.773124 -0.779989 12 1 0 0.107140 -1.191559 -1.817277 13 6 0 -1.367981 1.127494 -0.208092 14 6 0 -1.367980 -1.127494 -0.208101 15 8 0 -1.914238 -2.181461 0.007592 16 8 0 -1.914241 2.181459 0.007607 17 8 0 -2.110392 -0.000001 0.084150 18 6 0 2.449482 0.767692 -0.540210 19 1 0 3.324041 1.169197 0.011830 20 1 0 2.552785 1.170938 -1.570249 21 6 0 2.449482 -0.767687 -0.540216 22 1 0 3.324042 -1.169195 0.011822 23 1 0 2.552786 -1.170924 -1.570258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.574859 0.000000 3 C 2.388621 1.500896 0.000000 4 C 1.500896 2.388621 1.340974 0.000000 5 H 1.120777 3.694959 3.349507 2.182456 0.000000 6 H 3.694959 1.120777 2.182456 3.349507 4.814471 7 H 3.440747 2.263848 1.096814 2.167829 4.322872 8 H 2.263848 3.440747 2.167829 1.096814 2.476667 9 C 1.536483 2.518365 2.861582 2.472886 2.198739 10 H 2.181017 3.300464 3.882893 3.446903 2.527972 11 C 2.518365 1.536483 2.472886 2.861582 3.504119 12 H 3.300464 2.181017 3.446903 3.882893 4.226602 13 C 2.540689 3.501625 3.436624 2.964204 2.839764 14 C 3.501625 2.540689 2.964204 3.436625 4.349809 15 O 4.628885 3.192597 3.621601 4.355061 5.515375 16 O 3.192597 4.628885 4.355062 3.621602 3.068260 17 O 3.504781 3.504781 3.501881 3.501881 4.047343 18 C 1.538032 2.513747 2.838646 2.449287 2.204921 19 H 2.179545 3.281988 3.271352 2.750640 2.511554 20 H 2.181826 3.284864 3.855392 3.423984 2.539667 21 C 2.513747 1.538032 2.449287 2.838646 3.500531 22 H 3.281988 2.179545 2.750640 3.271352 4.191184 23 H 3.284864 2.181826 3.423984 3.855392 4.210075 6 7 8 9 10 6 H 0.000000 7 H 2.476667 0.000000 8 H 4.322872 2.607419 0.000000 9 C 3.504119 3.883453 3.324076 0.000000 10 H 4.226602 4.936278 4.260636 1.123942 0.000000 11 C 2.198739 3.324076 3.883453 1.546254 2.224449 12 H 2.527972 4.260636 4.936278 2.224449 2.383132 13 C 4.349809 4.236453 3.473878 1.521528 2.183926 14 C 2.839764 3.473879 4.236453 2.408699 3.184881 15 O 3.068259 3.821535 5.097066 3.605780 4.335139 16 O 5.515375 5.097067 3.821535 2.501093 2.897589 17 O 4.047343 4.043638 4.043638 2.405076 3.154787 18 C 3.500531 3.852761 3.292474 2.464457 2.701318 19 H 4.191184 4.138501 3.321147 3.443092 3.700616 20 H 4.210075 4.900426 4.231780 2.704853 2.458176 21 C 2.204921 3.292474 3.852761 2.906481 3.310004 22 H 2.511554 3.321148 4.138501 3.933273 4.389448 23 H 2.539667 4.231780 4.900426 3.307165 3.409339 11 12 13 14 15 11 C 0.000000 12 H 1.123942 0.000000 13 C 2.408699 3.184881 0.000000 14 C 1.521528 2.183926 2.254988 0.000000 15 O 2.501093 2.897589 3.360669 1.206552 0.000000 16 O 3.605780 4.335139 1.206552 3.360670 4.362919 17 O 2.405076 3.154787 1.381241 1.381241 2.191598 18 C 2.906481 3.310004 3.848737 4.274932 5.295247 19 H 3.933273 4.389448 4.697358 5.228596 6.218239 20 H 3.307165 3.409339 4.150875 4.744538 5.803659 21 C 2.464457 2.701318 4.274931 3.848737 4.619622 22 H 3.443092 3.700616 5.228596 4.697358 5.335192 23 H 2.704853 2.458176 4.744538 4.150875 4.844079 16 17 18 19 20 16 O 0.000000 17 O 2.191598 0.000000 18 C 4.619622 4.666007 0.000000 19 H 5.335193 5.559255 1.109418 0.000000 20 H 4.844079 5.084620 1.110972 1.760061 0.000000 21 C 5.295247 4.666007 1.535379 2.195706 2.197704 22 H 6.218239 5.559255 2.195706 2.338392 2.928140 23 H 5.803659 5.084620 2.197704 2.928140 2.341862 21 22 23 21 C 0.000000 22 H 1.109418 0.000000 23 H 1.110972 1.760061 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066437 -1.287429 0.091679 2 6 0 -1.066437 1.287429 0.091678 3 6 0 -0.970795 0.670487 1.456568 4 6 0 -0.970795 -0.670487 1.456568 5 1 0 -1.060314 -2.407235 0.137931 6 1 0 -1.060314 2.407235 0.137931 7 1 0 -0.913269 1.303710 2.350280 8 1 0 -0.913269 -1.303709 2.350280 9 6 0 0.095363 -0.773127 -0.772319 10 1 0 -0.004102 -1.191566 -1.810712 11 6 0 0.095363 0.773127 -0.772319 12 1 0 -0.004103 1.191566 -1.810712 13 6 0 1.453956 -1.127494 -0.186061 14 6 0 1.453956 1.127494 -0.186061 15 8 0 1.997909 2.181460 0.035387 16 8 0 1.997909 -2.181460 0.035387 17 8 0 2.193243 0.000000 0.114003 18 6 0 -2.359789 -0.767690 -0.558439 19 1 0 -3.240125 -1.169196 -0.015659 20 1 0 -2.452219 -1.170931 -1.589512 21 6 0 -2.359789 0.767689 -0.558439 22 1 0 -3.240125 1.169196 -0.015659 23 1 0 -2.452219 1.170931 -1.589513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3226020 0.8836316 0.6646232 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.5896596006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\endoproductopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000368 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = -0.179565070496 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306209 0.000321608 0.000012985 2 6 0.000306207 -0.000321622 0.000012950 3 6 -0.000085420 0.000374303 0.000097088 4 6 -0.000085416 -0.000374301 0.000097044 5 1 -0.000040560 -0.000027883 -0.000039864 6 1 -0.000040559 0.000027881 -0.000039862 7 1 0.000016499 -0.000026794 -0.000033959 8 1 0.000016498 0.000026800 -0.000033952 9 6 0.000230993 0.000474184 0.000324483 10 1 -0.000052813 0.000190528 -0.000117998 11 6 0.000230995 -0.000474188 0.000324418 12 1 -0.000052807 -0.000190523 -0.000117994 13 6 -0.000365590 0.000554832 -0.000684855 14 6 -0.000365512 -0.000554771 -0.000684721 15 8 0.000226642 0.000499904 0.000186436 16 8 0.000226692 -0.000499957 0.000186475 17 8 -0.000391994 -0.000000005 0.000556355 18 6 0.000203710 0.000333123 -0.000180265 19 1 -0.000062784 0.000061594 0.000143622 20 1 -0.000180953 -0.000002787 0.000014126 21 6 0.000203709 -0.000333113 -0.000180258 22 1 -0.000062791 -0.000061596 0.000143624 23 1 -0.000180957 0.000002783 0.000014125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684855 RMS 0.000270327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622946 RMS 0.000117655 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.42D-06 DEPred=-1.38D-05 R= 1.76D-01 Trust test= 1.76D-01 RLast= 4.03D-02 DXMaxT set to 4.51D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00417 0.00621 0.00823 0.00972 0.01287 Eigenvalues --- 0.01715 0.01942 0.01977 0.02814 0.03037 Eigenvalues --- 0.03090 0.03677 0.03842 0.04239 0.04530 Eigenvalues --- 0.04605 0.04881 0.04959 0.05074 0.05200 Eigenvalues --- 0.05597 0.06514 0.07498 0.07935 0.08107 Eigenvalues --- 0.08159 0.08184 0.08724 0.09420 0.10521 Eigenvalues --- 0.12365 0.15202 0.15999 0.16239 0.18616 Eigenvalues --- 0.22232 0.23939 0.24712 0.24993 0.26596 Eigenvalues --- 0.26822 0.27512 0.28871 0.28938 0.29544 Eigenvalues --- 0.29803 0.30779 0.31353 0.31437 0.31437 Eigenvalues --- 0.31630 0.31634 0.31636 0.31754 0.31758 Eigenvalues --- 0.33730 0.34385 0.34389 0.44595 0.48226 Eigenvalues --- 0.52124 0.95464 1.03292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.60773037D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.45620 0.33815 0.20565 Iteration 1 RMS(Cart)= 0.00088937 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83628 0.00015 0.00026 0.00012 0.00038 2.83666 R2 2.11796 -0.00003 -0.00003 -0.00006 -0.00009 2.11787 R3 2.90353 0.00012 -0.00021 0.00044 0.00023 2.90376 R4 2.90646 0.00000 0.00007 0.00000 0.00007 2.90652 R5 2.83628 0.00015 0.00026 0.00012 0.00038 2.83666 R6 2.11796 -0.00003 -0.00003 -0.00006 -0.00009 2.11787 R7 2.90353 0.00012 -0.00021 0.00044 0.00023 2.90376 R8 2.90646 0.00000 0.00007 0.00000 0.00007 2.90652 R9 2.53407 -0.00012 -0.00039 0.00003 -0.00037 2.53371 R10 2.07268 -0.00001 0.00015 -0.00016 0.00000 2.07268 R11 2.07268 -0.00001 0.00015 -0.00016 0.00000 2.07268 R12 2.12394 0.00017 0.00058 -0.00006 0.00052 2.12446 R13 2.92200 0.00062 0.00195 0.00003 0.00198 2.92398 R14 2.87527 0.00021 0.00036 -0.00007 0.00029 2.87556 R15 2.12394 0.00017 0.00058 -0.00006 0.00052 2.12446 R16 2.87527 0.00021 0.00036 -0.00007 0.00029 2.87556 R17 2.28005 -0.00051 -0.00032 -0.00010 -0.00042 2.27963 R18 2.61017 0.00023 0.00042 0.00002 0.00045 2.61061 R19 2.28005 -0.00051 -0.00032 -0.00010 -0.00042 2.27963 R20 2.61017 0.00023 0.00042 0.00002 0.00045 2.61061 R21 2.09650 0.00004 -0.00058 0.00058 0.00001 2.09650 R22 2.09943 -0.00003 -0.00067 0.00048 -0.00019 2.09924 R23 2.90145 0.00047 0.00093 0.00048 0.00141 2.90285 R24 2.09650 0.00004 -0.00058 0.00058 0.00001 2.09650 R25 2.09943 -0.00003 -0.00067 0.00048 -0.00019 2.09924 A1 1.95284 0.00005 0.00017 0.00022 0.00039 1.95323 A2 1.90243 -0.00003 -0.00045 0.00000 -0.00044 1.90199 A3 1.87452 -0.00002 0.00042 -0.00011 0.00031 1.87483 A4 1.93212 -0.00004 -0.00021 -0.00009 -0.00030 1.93182 A5 1.93871 0.00003 0.00002 0.00024 0.00026 1.93897 A6 1.85985 0.00000 0.00005 -0.00029 -0.00024 1.85961 A7 1.95284 0.00005 0.00017 0.00022 0.00039 1.95323 A8 1.90243 -0.00003 -0.00045 0.00000 -0.00044 1.90199 A9 1.87452 -0.00002 0.00042 -0.00011 0.00031 1.87483 A10 1.93212 -0.00004 -0.00021 -0.00009 -0.00030 1.93182 A11 1.93871 0.00003 0.00002 0.00024 0.00026 1.93897 A12 1.85985 0.00000 0.00005 -0.00029 -0.00024 1.85961 A13 1.99440 0.00009 0.00019 0.00016 0.00035 1.99475 A14 2.10252 -0.00009 -0.00103 0.00021 -0.00081 2.10171 A15 2.18625 0.00000 0.00084 -0.00037 0.00046 2.18671 A16 1.99440 0.00009 0.00019 0.00016 0.00035 1.99475 A17 2.10252 -0.00009 -0.00103 0.00021 -0.00081 2.10171 A18 2.18625 0.00000 0.00084 -0.00037 0.00046 2.18671 A19 1.90497 -0.00005 0.00007 -0.00012 -0.00005 1.90492 A20 1.91211 -0.00005 -0.00018 0.00011 -0.00007 1.91204 A21 1.96118 0.00015 0.00113 -0.00004 0.00109 1.96227 A22 1.95228 0.00011 0.00039 0.00027 0.00066 1.95294 A23 1.92655 -0.00007 -0.00121 -0.00005 -0.00126 1.92528 A24 1.80586 -0.00009 -0.00018 -0.00016 -0.00035 1.80551 A25 1.91211 -0.00005 -0.00018 0.00011 -0.00007 1.91204 A26 1.90497 -0.00005 0.00007 -0.00012 -0.00005 1.90492 A27 1.96118 0.00015 0.00113 -0.00004 0.00109 1.96227 A28 1.95228 0.00011 0.00039 0.00027 0.00066 1.95294 A29 1.80586 -0.00009 -0.00018 -0.00016 -0.00035 1.80551 A30 1.92655 -0.00007 -0.00121 -0.00005 -0.00126 1.92528 A31 2.31410 0.00007 0.00083 -0.00030 0.00054 2.31463 A32 1.95143 0.00015 0.00006 0.00050 0.00056 1.95199 A33 2.01738 -0.00022 -0.00079 -0.00019 -0.00098 2.01640 A34 2.31410 0.00007 0.00083 -0.00030 0.00054 2.31463 A35 1.95143 0.00015 0.00006 0.00050 0.00056 1.95199 A36 2.01738 -0.00022 -0.00079 -0.00019 -0.00098 2.01640 A37 1.90992 -0.00012 0.00026 -0.00064 -0.00038 1.90954 A38 1.91577 -0.00008 -0.00108 -0.00013 -0.00121 1.91457 A39 1.91729 -0.00008 -0.00097 -0.00026 -0.00123 1.91606 A40 1.91551 0.00000 -0.00003 0.00009 0.00005 1.91556 A41 1.83039 0.00007 0.00226 -0.00021 0.00206 1.83245 A42 1.94111 0.00002 0.00010 0.00029 0.00040 1.94151 A43 1.94224 0.00007 -0.00025 0.00020 -0.00006 1.94218 A44 1.91551 0.00000 -0.00003 0.00009 0.00005 1.91556 A45 1.91577 -0.00008 -0.00108 -0.00013 -0.00121 1.91457 A46 1.91729 -0.00008 -0.00097 -0.00026 -0.00123 1.91606 A47 1.94111 0.00002 0.00010 0.00029 0.00040 1.94151 A48 1.94224 0.00007 -0.00025 0.00020 -0.00006 1.94218 A49 1.83039 0.00007 0.00227 -0.00021 0.00206 1.83245 D1 3.13883 -0.00001 -0.00002 -0.00022 -0.00025 3.13858 D2 -0.00814 -0.00003 -0.00010 -0.00038 -0.00047 -0.00862 D3 0.99606 0.00002 0.00045 -0.00026 0.00018 0.99624 D4 -2.15091 0.00000 0.00037 -0.00042 -0.00004 -2.15096 D5 -1.01244 0.00004 0.00039 0.00014 0.00053 -1.01192 D6 2.12377 0.00002 0.00032 -0.00001 0.00030 2.12407 D7 -3.09063 -0.00002 -0.00061 -0.00005 -0.00066 -3.09129 D8 -0.94755 0.00006 -0.00019 0.00028 0.00009 -0.94746 D9 1.04948 0.00001 0.00012 0.00013 0.00025 1.04972 D10 1.03741 -0.00004 -0.00037 -0.00028 -0.00065 1.03676 D11 -3.10270 0.00004 0.00004 0.00006 0.00010 -3.10260 D12 -1.10567 -0.00002 0.00036 -0.00010 0.00026 -1.10541 D13 -1.07267 -0.00005 -0.00031 -0.00033 -0.00064 -1.07331 D14 1.07040 0.00003 0.00011 0.00000 0.00011 1.07051 D15 3.06743 -0.00003 0.00042 -0.00015 0.00027 3.06770 D16 -1.17439 -0.00007 0.00011 -0.00052 -0.00041 -1.17480 D17 3.10484 -0.00006 -0.00146 -0.00005 -0.00152 3.10333 D18 0.96402 -0.00009 -0.00049 -0.00018 -0.00067 0.96335 D19 0.96629 0.00001 0.00061 -0.00017 0.00044 0.96673 D20 -1.03766 0.00001 -0.00096 0.00030 -0.00066 -1.03833 D21 3.10470 -0.00002 0.00001 0.00017 0.00018 3.10488 D22 3.07215 -0.00003 0.00039 -0.00032 0.00007 3.07221 D23 1.06820 -0.00002 -0.00118 0.00014 -0.00104 1.06716 D24 -1.07263 -0.00005 -0.00021 0.00001 -0.00019 -1.07282 D25 -3.13883 0.00001 0.00003 0.00022 0.00025 -3.13858 D26 0.00814 0.00003 0.00010 0.00038 0.00047 0.00862 D27 -0.99606 -0.00002 -0.00045 0.00026 -0.00018 -0.99624 D28 2.15091 0.00000 -0.00037 0.00042 0.00004 2.15096 D29 1.01244 -0.00004 -0.00039 -0.00014 -0.00053 1.01192 D30 -2.12377 -0.00002 -0.00032 0.00002 -0.00030 -2.12407 D31 0.94755 -0.00006 0.00019 -0.00028 -0.00009 0.94746 D32 3.09063 0.00002 0.00061 0.00005 0.00066 3.09129 D33 -1.04948 -0.00001 -0.00012 -0.00013 -0.00025 -1.04973 D34 3.10270 -0.00004 -0.00004 -0.00006 -0.00010 3.10260 D35 -1.03741 0.00004 0.00037 0.00028 0.00065 -1.03676 D36 1.10567 0.00002 -0.00036 0.00010 -0.00026 1.10541 D37 -1.07040 -0.00003 -0.00011 0.00000 -0.00011 -1.07051 D38 1.07267 0.00005 0.00031 0.00033 0.00064 1.07331 D39 -3.06743 0.00003 -0.00042 0.00015 -0.00027 -3.06770 D40 -0.96402 0.00009 0.00049 0.00018 0.00067 -0.96335 D41 1.17439 0.00007 -0.00011 0.00052 0.00041 1.17480 D42 -3.10484 0.00006 0.00146 0.00005 0.00152 -3.10333 D43 -3.10470 0.00002 -0.00001 -0.00017 -0.00018 -3.10488 D44 -0.96629 -0.00001 -0.00061 0.00017 -0.00044 -0.96673 D45 1.03766 -0.00001 0.00096 -0.00030 0.00066 1.03833 D46 1.07263 0.00005 0.00021 -0.00001 0.00019 1.07282 D47 -3.07215 0.00003 -0.00039 0.00032 -0.00007 -3.07221 D48 -1.06820 0.00002 0.00118 -0.00014 0.00104 -1.06716 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -3.13591 0.00002 0.00008 0.00016 0.00024 -3.13567 D51 3.13591 -0.00002 -0.00008 -0.00016 -0.00024 3.13567 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.11474 0.00002 -0.00022 -0.00010 -0.00033 -2.11507 D55 2.09478 0.00011 0.00113 -0.00008 0.00105 2.09583 D56 2.11474 -0.00002 0.00022 0.00010 0.00033 2.11507 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.07367 0.00008 0.00135 0.00002 0.00138 -2.07229 D59 -2.09478 -0.00011 -0.00113 0.00008 -0.00105 -2.09583 D60 2.07367 -0.00008 -0.00135 -0.00002 -0.00138 2.07229 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.09438 -0.00012 -0.00622 0.00040 -0.00582 1.08856 D63 -2.07450 0.00011 0.00048 0.00058 0.00106 -2.07344 D64 -1.03650 -0.00011 -0.00623 0.00062 -0.00561 -1.04211 D65 2.07780 0.00012 0.00047 0.00080 0.00127 2.07907 D66 -3.12787 -0.00015 -0.00599 0.00042 -0.00557 -3.13344 D67 -0.01357 0.00007 0.00071 0.00059 0.00131 -0.01226 D68 -1.09438 0.00012 0.00622 -0.00040 0.00582 -1.08856 D69 2.07450 -0.00011 -0.00048 -0.00058 -0.00106 2.07344 D70 3.12787 0.00015 0.00599 -0.00042 0.00557 3.13344 D71 0.01357 -0.00007 -0.00071 -0.00060 -0.00131 0.01226 D72 1.03650 0.00011 0.00623 -0.00062 0.00561 1.04211 D73 -2.07780 -0.00012 -0.00047 -0.00080 -0.00127 -2.07907 D74 0.02285 -0.00012 -0.00119 -0.00101 -0.00220 0.02064 D75 -3.14103 0.00006 0.00430 -0.00087 0.00343 -3.13760 D76 -0.02285 0.00012 0.00119 0.00101 0.00220 -0.02064 D77 3.14102 -0.00006 -0.00430 0.00087 -0.00343 3.13760 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.12331 0.00009 0.00132 -0.00009 0.00122 -2.12209 D80 2.12598 -0.00005 -0.00141 -0.00014 -0.00155 2.12442 D81 2.12331 -0.00009 -0.00132 0.00009 -0.00122 2.12209 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.03390 -0.00014 -0.00272 -0.00005 -0.00277 -2.03667 D84 -2.12598 0.00005 0.00141 0.00014 0.00155 -2.12442 D85 2.03390 0.00014 0.00272 0.00005 0.00277 2.03667 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000623 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.004752 0.001800 NO RMS Displacement 0.000890 0.001200 YES Predicted change in Energy=-6.914157D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.149892 1.287893 0.096294 2 6 0 1.149893 -1.287893 0.096284 3 6 0 1.039132 -0.670395 1.460001 4 6 0 1.039131 0.670385 1.460005 5 1 0 1.143003 2.407652 0.142407 6 1 0 1.143005 -2.407652 0.142390 7 1 0 0.971943 -1.304035 2.352740 8 1 0 0.971942 1.304018 2.352750 9 6 0 -0.002717 0.773653 -0.780175 10 1 0 0.107509 1.192890 -1.817458 11 6 0 -0.002716 -0.773648 -0.780180 12 1 0 0.107510 -1.192877 -1.817466 13 6 0 -1.368354 1.127537 -0.209811 14 6 0 -1.368353 -1.127537 -0.209820 15 8 0 -1.913709 -2.180840 0.010106 16 8 0 -1.913711 2.180838 0.010122 17 8 0 -2.110822 -0.000002 0.083237 18 6 0 2.449938 0.768065 -0.540344 19 1 0 3.323776 1.169982 0.012547 20 1 0 2.551477 1.171214 -1.570488 21 6 0 2.449939 -0.768059 -0.540350 22 1 0 3.323777 -1.169979 0.012538 23 1 0 2.551478 -1.171201 -1.570497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.575786 0.000000 3 C 2.388903 1.501098 0.000000 4 C 1.501098 2.388903 1.340780 0.000000 5 H 1.120729 3.695839 3.349808 2.182877 0.000000 6 H 3.695839 1.120729 2.182877 3.349808 4.815304 7 H 3.441120 2.263519 1.096813 2.167908 4.323361 8 H 2.263519 3.441120 2.167908 1.096813 2.476466 9 C 1.536602 2.519259 2.861662 2.472755 2.198586 10 H 2.181292 3.302009 3.883489 3.447129 2.527640 11 C 2.519259 1.536602 2.472755 2.861662 3.504926 12 H 3.302009 2.181292 3.447129 3.883489 4.228139 13 C 2.541845 3.502794 3.437560 2.965343 2.840716 14 C 3.502794 2.541845 2.965344 3.437560 4.350693 15 O 4.628735 3.192247 3.619794 4.353270 5.515002 16 O 3.192247 4.628735 4.353270 3.619794 3.067971 17 O 3.505866 3.505866 3.502444 3.502444 4.048169 18 C 1.538067 2.514434 2.839176 2.449759 2.205102 19 H 2.178689 3.282366 3.271346 2.750333 2.510868 20 H 2.180875 3.284780 3.855201 3.423728 2.539013 21 C 2.514434 1.538067 2.449759 2.839176 3.501340 22 H 3.282366 2.178689 2.750333 3.271346 4.191907 23 H 3.284780 2.180875 3.423728 3.855201 4.210229 6 7 8 9 10 6 H 0.000000 7 H 2.476466 0.000000 8 H 4.323361 2.608053 0.000000 9 C 3.504926 3.883543 3.323621 0.000000 10 H 4.228139 4.936844 4.260308 1.124218 0.000000 11 C 2.198586 3.323621 3.883543 1.547301 2.226065 12 H 2.527640 4.260308 4.936844 2.226065 2.385768 13 C 4.350693 4.237476 3.474888 1.521681 2.183339 14 C 2.840716 3.474888 4.237476 2.409313 3.185443 15 O 3.067971 3.818862 5.095017 3.606309 4.336746 16 O 5.515002 5.095017 3.818862 2.501327 2.898520 17 O 4.048169 4.044080 4.044080 2.405853 3.155411 18 C 3.501340 3.853311 3.292676 2.464359 2.701568 19 H 4.191907 4.138645 3.320488 3.442533 3.700515 20 H 4.210229 4.900358 4.231355 2.703064 2.456510 21 C 2.205102 3.292676 3.853311 2.906873 3.311088 22 H 2.510868 3.320488 4.138645 3.933403 4.390492 23 H 2.539013 4.231355 4.900358 3.306203 3.409238 11 12 13 14 15 11 C 0.000000 12 H 1.124218 0.000000 13 C 2.409313 3.185443 0.000000 14 C 1.521681 2.183339 2.255073 0.000000 15 O 2.501327 2.898520 3.360228 1.206328 0.000000 16 O 3.606309 4.336746 1.206328 3.360228 4.361678 17 O 2.405853 3.155412 1.381477 1.381477 2.190949 18 C 2.906873 3.311088 3.849393 4.275734 5.295324 19 H 3.933403 4.390491 4.697587 5.229160 6.217657 20 H 3.306203 3.409238 4.149509 4.743495 5.802795 21 C 2.464359 2.701568 4.275734 3.849393 4.619564 22 H 3.442533 3.700515 5.229159 4.697587 5.334145 23 H 2.703064 2.456510 4.743495 4.149509 4.843095 16 17 18 19 20 16 O 0.000000 17 O 2.190949 0.000000 18 C 4.619564 4.666831 0.000000 19 H 5.334145 5.559560 1.109422 0.000000 20 H 4.843095 5.083658 1.110872 1.761376 0.000000 21 C 5.295324 4.666831 1.536125 2.196654 2.198244 22 H 6.217657 5.559560 2.196654 2.339961 2.929779 23 H 5.802795 5.083658 2.198244 2.929779 2.342415 21 22 23 21 C 0.000000 22 H 1.109422 0.000000 23 H 1.110872 1.761376 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066812 -1.287893 0.091883 2 6 0 -1.066812 1.287893 0.091883 3 6 0 -0.970145 0.670390 1.456669 4 6 0 -0.970145 -0.670390 1.456669 5 1 0 -1.060400 -2.407652 0.138061 6 1 0 -1.060400 2.407652 0.138061 7 1 0 -0.912182 1.304027 2.350057 8 1 0 -0.912182 -1.304027 2.350057 9 6 0 0.094791 -0.773651 -0.772629 10 1 0 -0.004713 -1.192884 -1.810997 11 6 0 0.094791 0.773651 -0.772629 12 1 0 -0.004713 1.192884 -1.810997 13 6 0 1.454462 -1.127537 -0.188189 14 6 0 1.454463 1.127537 -0.188189 15 8 0 1.997518 2.180839 0.037363 16 8 0 1.997518 -2.180839 0.037363 17 8 0 2.193864 0.000000 0.112519 18 6 0 -2.360211 -0.768062 -0.558150 19 1 0 -3.239714 -1.169981 -0.014317 20 1 0 -2.451102 -1.171208 -1.589289 21 6 0 -2.360211 0.768062 -0.558150 22 1 0 -3.239714 1.169981 -0.014317 23 1 0 -2.451102 1.171208 -1.589289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3225323 0.8835201 0.6645926 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.5708624884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\endoproductopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = -0.179571966883 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035909 -0.000009805 0.000035525 2 6 0.000035893 0.000009801 0.000035525 3 6 -0.000007922 0.000032387 -0.000041490 4 6 -0.000007955 -0.000032394 -0.000041492 5 1 -0.000014925 -0.000014258 -0.000005959 6 1 -0.000014926 0.000014257 -0.000005957 7 1 0.000000611 0.000011354 0.000002092 8 1 0.000000614 -0.000011353 0.000002094 9 6 -0.000012829 0.000007072 0.000015856 10 1 -0.000000670 0.000014046 -0.000000954 11 6 -0.000012857 -0.000007071 0.000015809 12 1 -0.000000666 -0.000014045 -0.000000956 13 6 0.000009724 0.000016798 -0.000003044 14 6 0.000009780 -0.000016791 -0.000002915 15 8 0.000016843 0.000035438 -0.000012162 16 8 0.000016863 -0.000035441 -0.000012117 17 8 -0.000033492 -0.000000001 0.000018796 18 6 0.000004789 -0.000037831 -0.000007568 19 1 -0.000007712 -0.000008783 0.000006211 20 1 -0.000007078 -0.000007975 0.000002034 21 6 0.000004792 0.000037837 -0.000007573 22 1 -0.000007714 0.000008783 0.000006214 23 1 -0.000007073 0.000007974 0.000002033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041492 RMS 0.000018143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054470 RMS 0.000010543 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 3 4 5 6 DE= -6.90D-06 DEPred=-6.91D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 7.5793D-01 5.3192D-02 Trust test= 9.97D-01 RLast= 1.77D-02 DXMaxT set to 4.51D-01 ITU= 1 0 0 1 1 0 Eigenvalues --- 0.00417 0.00621 0.00822 0.01013 0.01288 Eigenvalues --- 0.01715 0.01943 0.01986 0.02814 0.03090 Eigenvalues --- 0.03286 0.03680 0.04044 0.04237 0.04529 Eigenvalues --- 0.04605 0.04880 0.04962 0.05023 0.05214 Eigenvalues --- 0.05601 0.06499 0.07495 0.07931 0.08134 Eigenvalues --- 0.08152 0.08156 0.08717 0.09424 0.10522 Eigenvalues --- 0.12375 0.15336 0.15999 0.16248 0.18618 Eigenvalues --- 0.21738 0.24182 0.24717 0.24996 0.26599 Eigenvalues --- 0.27060 0.27564 0.28726 0.28939 0.29377 Eigenvalues --- 0.29804 0.30640 0.31228 0.31437 0.31489 Eigenvalues --- 0.31634 0.31636 0.31636 0.31754 0.31797 Eigenvalues --- 0.34329 0.34389 0.34808 0.44595 0.48210 Eigenvalues --- 0.53752 0.95464 1.05285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.22643560D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99053 0.00083 0.00188 0.00676 Iteration 1 RMS(Cart)= 0.00007331 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83666 -0.00004 0.00000 -0.00013 -0.00013 2.83654 R2 2.11787 -0.00001 0.00000 -0.00005 -0.00005 2.11782 R3 2.90376 -0.00001 -0.00001 -0.00001 -0.00001 2.90374 R4 2.90652 -0.00001 0.00000 -0.00003 -0.00003 2.90649 R5 2.83666 -0.00004 0.00000 -0.00013 -0.00013 2.83654 R6 2.11787 -0.00001 0.00000 -0.00005 -0.00005 2.11782 R7 2.90376 -0.00001 -0.00001 -0.00001 -0.00001 2.90374 R8 2.90652 -0.00001 0.00000 -0.00003 -0.00003 2.90649 R9 2.53371 -0.00005 -0.00001 -0.00010 -0.00011 2.53360 R10 2.07268 0.00000 0.00000 -0.00002 -0.00002 2.07266 R11 2.07268 0.00000 0.00000 -0.00002 -0.00002 2.07266 R12 2.12446 0.00001 0.00001 0.00001 0.00002 2.12449 R13 2.92398 -0.00001 0.00003 0.00000 0.00003 2.92400 R14 2.87556 -0.00001 0.00001 -0.00005 -0.00004 2.87552 R15 2.12446 0.00001 0.00001 0.00001 0.00002 2.12449 R16 2.87556 -0.00001 0.00001 -0.00005 -0.00004 2.87552 R17 2.27963 -0.00004 0.00000 -0.00004 -0.00004 2.27959 R18 2.61061 0.00001 0.00001 0.00002 0.00003 2.61064 R19 2.27963 -0.00004 0.00000 -0.00004 -0.00004 2.27959 R20 2.61061 0.00001 0.00001 0.00002 0.00003 2.61064 R21 2.09650 -0.00001 -0.00001 0.00000 -0.00002 2.09649 R22 2.09924 -0.00001 -0.00001 0.00000 -0.00002 2.09923 R23 2.90285 -0.00005 0.00001 -0.00018 -0.00017 2.90268 R24 2.09650 -0.00001 -0.00001 0.00000 -0.00002 2.09649 R25 2.09924 -0.00001 -0.00001 0.00000 -0.00002 2.09923 A1 1.95323 0.00000 0.00000 0.00004 0.00004 1.95327 A2 1.90199 -0.00001 -0.00001 -0.00007 -0.00008 1.90191 A3 1.87483 0.00000 0.00001 0.00005 0.00005 1.87488 A4 1.93182 -0.00001 0.00000 -0.00013 -0.00013 1.93169 A5 1.93897 0.00001 0.00000 0.00010 0.00010 1.93907 A6 1.85961 0.00001 0.00000 0.00002 0.00002 1.85963 A7 1.95323 0.00000 0.00000 0.00004 0.00004 1.95327 A8 1.90199 -0.00001 -0.00001 -0.00007 -0.00008 1.90191 A9 1.87483 0.00000 0.00001 0.00005 0.00005 1.87488 A10 1.93182 -0.00001 0.00000 -0.00013 -0.00013 1.93169 A11 1.93897 0.00001 0.00000 0.00010 0.00010 1.93907 A12 1.85961 0.00001 0.00000 0.00002 0.00002 1.85963 A13 1.99475 0.00001 0.00000 0.00002 0.00002 1.99477 A14 2.10171 0.00001 -0.00001 0.00007 0.00005 2.10176 A15 2.18671 -0.00001 0.00001 -0.00008 -0.00007 2.18664 A16 1.99475 0.00001 0.00000 0.00002 0.00002 1.99477 A17 2.10171 0.00001 -0.00001 0.00007 0.00005 2.10176 A18 2.18671 -0.00001 0.00001 -0.00008 -0.00007 2.18664 A19 1.90492 0.00000 0.00000 -0.00003 -0.00003 1.90489 A20 1.91204 -0.00001 0.00000 -0.00002 -0.00002 1.91202 A21 1.96227 0.00001 0.00001 0.00001 0.00002 1.96230 A22 1.95294 0.00001 0.00000 0.00012 0.00012 1.95306 A23 1.92528 0.00000 -0.00001 -0.00005 -0.00006 1.92522 A24 1.80551 0.00000 0.00000 -0.00002 -0.00002 1.80549 A25 1.91204 -0.00001 0.00000 -0.00002 -0.00002 1.91202 A26 1.90492 0.00000 0.00000 -0.00003 -0.00003 1.90489 A27 1.96227 0.00001 0.00001 0.00001 0.00002 1.96230 A28 1.95294 0.00001 0.00000 0.00012 0.00012 1.95306 A29 1.80551 0.00000 0.00000 -0.00002 -0.00002 1.80549 A30 1.92528 0.00000 -0.00001 -0.00005 -0.00006 1.92522 A31 2.31463 -0.00001 0.00001 -0.00004 -0.00003 2.31460 A32 1.95199 0.00002 0.00000 0.00007 0.00007 1.95206 A33 2.01640 -0.00001 -0.00001 -0.00003 -0.00004 2.01637 A34 2.31463 -0.00001 0.00001 -0.00004 -0.00003 2.31460 A35 1.95199 0.00002 0.00000 0.00007 0.00007 1.95206 A36 2.01640 -0.00001 -0.00001 -0.00003 -0.00004 2.01637 A37 1.90954 -0.00003 0.00001 -0.00010 -0.00009 1.90945 A38 1.91457 0.00000 -0.00001 -0.00003 -0.00004 1.91452 A39 1.91606 0.00000 -0.00001 0.00000 -0.00001 1.91605 A40 1.91556 0.00000 0.00000 0.00001 0.00001 1.91558 A41 1.83245 0.00001 0.00003 0.00010 0.00013 1.83257 A42 1.94151 -0.00001 0.00000 -0.00005 -0.00005 1.94145 A43 1.94218 0.00000 0.00000 -0.00003 -0.00003 1.94215 A44 1.91556 0.00000 0.00000 0.00001 0.00001 1.91558 A45 1.91457 0.00000 -0.00001 -0.00003 -0.00004 1.91452 A46 1.91606 0.00000 -0.00001 0.00000 -0.00001 1.91605 A47 1.94151 -0.00001 0.00000 -0.00005 -0.00005 1.94145 A48 1.94218 0.00000 0.00000 -0.00003 -0.00003 1.94215 A49 1.83245 0.00001 0.00003 0.00010 0.00013 1.83257 D1 3.13858 0.00000 0.00000 -0.00012 -0.00011 3.13847 D2 -0.00862 -0.00001 0.00000 -0.00015 -0.00015 -0.00877 D3 0.99624 0.00001 0.00001 0.00007 0.00008 0.99632 D4 -2.15096 0.00001 0.00001 0.00004 0.00005 -2.15091 D5 -1.01192 0.00000 0.00000 0.00006 0.00007 -1.01185 D6 2.12407 0.00000 0.00000 0.00003 0.00003 2.12410 D7 -3.09129 0.00000 -0.00001 -0.00015 -0.00016 -3.09145 D8 -0.94746 0.00000 0.00000 -0.00004 -0.00005 -0.94751 D9 1.04972 0.00000 0.00000 -0.00008 -0.00007 1.04965 D10 1.03676 0.00000 0.00000 -0.00006 -0.00007 1.03670 D11 -3.10260 0.00000 0.00000 0.00004 0.00004 -3.10256 D12 -1.10541 0.00000 0.00001 0.00001 0.00002 -1.10539 D13 -1.07331 0.00000 0.00000 -0.00012 -0.00012 -1.07344 D14 1.07051 0.00000 0.00000 -0.00002 -0.00001 1.07050 D15 3.06770 0.00000 0.00001 -0.00005 -0.00004 3.06766 D16 -1.17480 0.00000 0.00000 0.00002 0.00002 -1.17478 D17 3.10333 -0.00001 -0.00002 -0.00009 -0.00010 3.10322 D18 0.96335 -0.00001 -0.00001 -0.00006 -0.00007 0.96328 D19 0.96673 0.00001 0.00001 0.00015 0.00016 0.96689 D20 -1.03833 0.00000 -0.00001 0.00005 0.00004 -1.03829 D21 3.10488 0.00000 0.00000 0.00008 0.00008 3.10496 D22 3.07221 0.00000 0.00001 0.00007 0.00008 3.07229 D23 1.06716 0.00000 -0.00002 -0.00003 -0.00005 1.06711 D24 -1.07282 0.00000 0.00000 -0.00001 -0.00001 -1.07283 D25 -3.13858 0.00000 0.00000 0.00012 0.00011 -3.13846 D26 0.00862 0.00001 0.00000 0.00015 0.00015 0.00877 D27 -0.99624 -0.00001 -0.00001 -0.00007 -0.00008 -0.99632 D28 2.15096 -0.00001 -0.00001 -0.00004 -0.00005 2.15091 D29 1.01192 0.00000 0.00000 -0.00006 -0.00007 1.01185 D30 -2.12407 0.00000 0.00000 -0.00003 -0.00003 -2.12410 D31 0.94746 0.00000 0.00000 0.00005 0.00005 0.94751 D32 3.09129 0.00000 0.00001 0.00015 0.00016 3.09145 D33 -1.04973 0.00000 0.00000 0.00008 0.00008 -1.04965 D34 3.10260 0.00000 0.00000 -0.00004 -0.00004 3.10256 D35 -1.03676 0.00000 0.00000 0.00007 0.00007 -1.03669 D36 1.10541 0.00000 -0.00001 -0.00001 -0.00002 1.10539 D37 -1.07051 0.00000 0.00000 0.00002 0.00002 -1.07050 D38 1.07331 0.00000 0.00000 0.00013 0.00013 1.07344 D39 -3.06770 0.00000 -0.00001 0.00005 0.00004 -3.06766 D40 -0.96335 0.00001 0.00001 0.00006 0.00007 -0.96328 D41 1.17480 0.00000 0.00000 -0.00002 -0.00002 1.17478 D42 -3.10333 0.00001 0.00002 0.00009 0.00010 -3.10322 D43 -3.10488 0.00000 0.00000 -0.00008 -0.00008 -3.10495 D44 -0.96673 -0.00001 -0.00001 -0.00015 -0.00016 -0.96689 D45 1.03833 0.00000 0.00001 -0.00005 -0.00004 1.03829 D46 1.07282 0.00000 0.00000 0.00001 0.00001 1.07283 D47 -3.07221 0.00000 -0.00001 -0.00007 -0.00008 -3.07229 D48 -1.06716 0.00000 0.00002 0.00003 0.00005 -1.06711 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -3.13567 0.00000 0.00000 0.00004 0.00004 -3.13563 D51 3.13567 0.00000 0.00000 -0.00004 -0.00004 3.13563 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.11507 0.00000 0.00000 -0.00002 -0.00002 -2.11509 D55 2.09583 0.00000 0.00001 -0.00001 0.00000 2.09583 D56 2.11507 0.00000 0.00000 0.00002 0.00002 2.11509 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.07229 0.00000 0.00002 0.00001 0.00002 -2.07227 D59 -2.09583 0.00000 -0.00001 0.00001 0.00000 -2.09583 D60 2.07229 0.00000 -0.00002 -0.00001 -0.00002 2.07227 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.08856 0.00000 -0.00002 0.00019 0.00017 1.08873 D63 -2.07344 0.00000 -0.00003 0.00013 0.00009 -2.07335 D64 -1.04211 0.00001 -0.00002 0.00026 0.00024 -1.04187 D65 2.07907 0.00000 -0.00003 0.00020 0.00016 2.07923 D66 -3.13344 0.00000 -0.00002 0.00015 0.00014 -3.13330 D67 -0.01226 0.00000 -0.00003 0.00009 0.00007 -0.01220 D68 -1.08856 0.00000 0.00002 -0.00019 -0.00017 -1.08873 D69 2.07344 0.00000 0.00003 -0.00012 -0.00009 2.07335 D70 3.13344 0.00000 0.00002 -0.00016 -0.00014 3.13330 D71 0.01226 0.00000 0.00003 -0.00009 -0.00006 0.01220 D72 1.04211 -0.00001 0.00002 -0.00026 -0.00024 1.04187 D73 -2.07907 0.00000 0.00003 -0.00020 -0.00016 -2.07923 D74 0.02064 0.00000 0.00005 -0.00016 -0.00011 0.02053 D75 -3.13760 0.00000 0.00004 -0.00021 -0.00017 -3.13777 D76 -0.02064 0.00000 -0.00005 0.00016 0.00011 -0.02053 D77 3.13760 0.00000 -0.00004 0.00021 0.00017 3.13777 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.12209 0.00000 0.00002 0.00006 0.00008 -2.12201 D80 2.12442 0.00000 -0.00002 -0.00001 -0.00002 2.12440 D81 2.12209 0.00000 -0.00002 -0.00006 -0.00008 2.12201 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.03667 0.00000 -0.00003 -0.00007 -0.00011 -2.03678 D84 -2.12442 0.00000 0.00002 0.00001 0.00002 -2.12440 D85 2.03667 0.00000 0.00003 0.00007 0.00011 2.03678 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000335 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-3.690477D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5011 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1207 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5366 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5381 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5011 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1207 -DE/DX = 0.0 ! ! R7 R(2,11) 1.5366 -DE/DX = 0.0 ! ! R8 R(2,21) 1.5381 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3408 -DE/DX = -0.0001 ! ! R10 R(3,7) 1.0968 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0968 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1242 -DE/DX = 0.0 ! ! R13 R(9,11) 1.5473 -DE/DX = 0.0 ! ! R14 R(9,13) 1.5217 -DE/DX = 0.0 ! ! R15 R(11,12) 1.1242 -DE/DX = 0.0 ! ! R16 R(11,14) 1.5217 -DE/DX = 0.0 ! ! R17 R(13,16) 1.2063 -DE/DX = 0.0 ! ! R18 R(13,17) 1.3815 -DE/DX = 0.0 ! ! R19 R(14,15) 1.2063 -DE/DX = 0.0 ! ! R20 R(14,17) 1.3815 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1094 -DE/DX = 0.0 ! ! R22 R(18,20) 1.1109 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5361 -DE/DX = -0.0001 ! ! R24 R(21,22) 1.1094 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1109 -DE/DX = 0.0 ! ! A1 A(4,1,5) 111.912 -DE/DX = 0.0 ! ! A2 A(4,1,9) 108.976 -DE/DX = 0.0 ! ! A3 A(4,1,18) 107.4199 -DE/DX = 0.0 ! ! A4 A(5,1,9) 110.6849 -DE/DX = 0.0 ! ! A5 A(5,1,18) 111.0946 -DE/DX = 0.0 ! ! A6 A(9,1,18) 106.5479 -DE/DX = 0.0 ! ! A7 A(3,2,6) 111.912 -DE/DX = 0.0 ! ! A8 A(3,2,11) 108.976 -DE/DX = 0.0 ! ! A9 A(3,2,21) 107.4199 -DE/DX = 0.0 ! ! A10 A(6,2,11) 110.6849 -DE/DX = 0.0 ! ! A11 A(6,2,21) 111.0946 -DE/DX = 0.0 ! ! A12 A(11,2,21) 106.5479 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.2908 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.4189 -DE/DX = 0.0 ! ! A15 A(4,3,7) 125.2895 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.2908 -DE/DX = 0.0 ! ! A17 A(1,4,8) 120.4189 -DE/DX = 0.0 ! ! A18 A(3,4,8) 125.2895 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.1439 -DE/DX = 0.0 ! ! A20 A(1,9,11) 109.552 -DE/DX = 0.0 ! ! A21 A(1,9,13) 112.4301 -DE/DX = 0.0 ! ! A22 A(10,9,11) 111.8953 -DE/DX = 0.0 ! ! A23 A(10,9,13) 110.3104 -DE/DX = 0.0 ! ! A24 A(11,9,13) 103.448 -DE/DX = 0.0 ! ! A25 A(2,11,9) 109.552 -DE/DX = 0.0 ! ! A26 A(2,11,12) 109.1439 -DE/DX = 0.0 ! ! A27 A(2,11,14) 112.4301 -DE/DX = 0.0 ! ! A28 A(9,11,12) 111.8953 -DE/DX = 0.0 ! ! A29 A(9,11,14) 103.448 -DE/DX = 0.0 ! ! A30 A(12,11,14) 110.3104 -DE/DX = 0.0 ! ! A31 A(9,13,16) 132.6187 -DE/DX = 0.0 ! ! A32 A(9,13,17) 111.8409 -DE/DX = 0.0 ! ! A33 A(16,13,17) 115.5314 -DE/DX = 0.0 ! ! A34 A(11,14,15) 132.6188 -DE/DX = 0.0 ! ! A35 A(11,14,17) 111.8409 -DE/DX = 0.0 ! ! A36 A(15,14,17) 115.5314 -DE/DX = 0.0 ! ! A37 A(13,17,14) 109.4088 -DE/DX = 0.0 ! ! A38 A(1,18,19) 109.6965 -DE/DX = 0.0 ! ! A39 A(1,18,20) 109.7822 -DE/DX = 0.0 ! ! A40 A(1,18,21) 109.7537 -DE/DX = 0.0 ! ! A41 A(19,18,20) 104.9914 -DE/DX = 0.0 ! ! A42 A(19,18,21) 111.2401 -DE/DX = 0.0 ! ! A43 A(20,18,21) 111.279 -DE/DX = 0.0 ! ! A44 A(2,21,18) 109.7537 -DE/DX = 0.0 ! ! A45 A(2,21,22) 109.6965 -DE/DX = 0.0 ! ! A46 A(2,21,23) 109.7822 -DE/DX = 0.0 ! ! A47 A(18,21,22) 111.2401 -DE/DX = 0.0 ! ! A48 A(18,21,23) 111.279 -DE/DX = 0.0 ! ! A49 A(22,21,23) 104.9914 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 179.8274 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -0.4938 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 57.0805 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) -123.2407 -DE/DX = 0.0 ! ! D5 D(18,1,4,3) -57.9786 -DE/DX = 0.0 ! ! D6 D(18,1,4,8) 121.7003 -DE/DX = 0.0 ! ! D7 D(4,1,9,10) -177.1177 -DE/DX = 0.0 ! ! D8 D(4,1,9,11) -54.2856 -DE/DX = 0.0 ! ! D9 D(4,1,9,13) 60.1448 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) 59.4021 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) -177.7659 -DE/DX = 0.0 ! ! D12 D(5,1,9,13) -63.3355 -DE/DX = 0.0 ! ! D13 D(18,1,9,10) -61.4962 -DE/DX = 0.0 ! ! D14 D(18,1,9,11) 61.3358 -DE/DX = 0.0 ! ! D15 D(18,1,9,13) 175.7663 -DE/DX = 0.0 ! ! D16 D(4,1,18,19) -67.3113 -DE/DX = 0.0 ! ! D17 D(4,1,18,20) 177.8076 -DE/DX = 0.0 ! ! D18 D(4,1,18,21) 55.1958 -DE/DX = 0.0 ! ! D19 D(5,1,18,19) 55.3893 -DE/DX = 0.0 ! ! D20 D(5,1,18,20) -59.4918 -DE/DX = 0.0 ! ! D21 D(5,1,18,21) 177.8964 -DE/DX = 0.0 ! ! D22 D(9,1,18,19) 176.0249 -DE/DX = 0.0 ! ! D23 D(9,1,18,20) 61.1438 -DE/DX = 0.0 ! ! D24 D(9,1,18,21) -61.468 -DE/DX = 0.0 ! ! D25 D(6,2,3,4) -179.8274 -DE/DX = 0.0 ! ! D26 D(6,2,3,7) 0.4938 -DE/DX = 0.0 ! ! D27 D(11,2,3,4) -57.0805 -DE/DX = 0.0 ! ! D28 D(11,2,3,7) 123.2407 -DE/DX = 0.0 ! ! D29 D(21,2,3,4) 57.9785 -DE/DX = 0.0 ! ! D30 D(21,2,3,7) -121.7003 -DE/DX = 0.0 ! ! D31 D(3,2,11,9) 54.2856 -DE/DX = 0.0 ! ! D32 D(3,2,11,12) 177.1176 -DE/DX = 0.0 ! ! D33 D(3,2,11,14) -60.1448 -DE/DX = 0.0 ! ! D34 D(6,2,11,9) 177.7659 -DE/DX = 0.0 ! ! D35 D(6,2,11,12) -59.4021 -DE/DX = 0.0 ! ! D36 D(6,2,11,14) 63.3355 -DE/DX = 0.0 ! ! D37 D(21,2,11,9) -61.3359 -DE/DX = 0.0 ! ! D38 D(21,2,11,12) 61.4962 -DE/DX = 0.0 ! ! D39 D(21,2,11,14) -175.7663 -DE/DX = 0.0 ! ! D40 D(3,2,21,18) -55.1958 -DE/DX = 0.0 ! ! D41 D(3,2,21,22) 67.3113 -DE/DX = 0.0 ! ! D42 D(3,2,21,23) -177.8076 -DE/DX = 0.0 ! ! D43 D(6,2,21,18) -177.8964 -DE/DX = 0.0 ! ! D44 D(6,2,21,22) -55.3893 -DE/DX = 0.0 ! ! D45 D(6,2,21,23) 59.4918 -DE/DX = 0.0 ! ! D46 D(11,2,21,18) 61.468 -DE/DX = 0.0 ! ! D47 D(11,2,21,22) -176.0249 -DE/DX = 0.0 ! ! D48 D(11,2,21,23) -61.1438 -DE/DX = 0.0 ! ! D49 D(2,3,4,1) 0.0 -DE/DX = 0.0 ! ! D50 D(2,3,4,8) -179.6607 -DE/DX = 0.0 ! ! D51 D(7,3,4,1) 179.6607 -DE/DX = 0.0 ! ! D52 D(7,3,4,8) 0.0 -DE/DX = 0.0 ! ! D53 D(1,9,11,2) 0.0 -DE/DX = 0.0 ! ! D54 D(1,9,11,12) -121.1844 -DE/DX = 0.0 ! ! D55 D(1,9,11,14) 120.082 -DE/DX = 0.0 ! ! D56 D(10,9,11,2) 121.1844 -DE/DX = 0.0 ! ! D57 D(10,9,11,12) 0.0 -DE/DX = 0.0 ! ! D58 D(10,9,11,14) -118.7337 -DE/DX = 0.0 ! ! D59 D(13,9,11,2) -120.0819 -DE/DX = 0.0 ! ! D60 D(13,9,11,12) 118.7337 -DE/DX = 0.0 ! ! D61 D(13,9,11,14) 0.0 -DE/DX = 0.0 ! ! D62 D(1,9,13,16) 62.3701 -DE/DX = 0.0 ! ! D63 D(1,9,13,17) -118.7995 -DE/DX = 0.0 ! ! D64 D(10,9,13,16) -59.7085 -DE/DX = 0.0 ! ! D65 D(10,9,13,17) 119.1219 -DE/DX = 0.0 ! ! D66 D(11,9,13,16) -179.533 -DE/DX = 0.0 ! ! D67 D(11,9,13,17) -0.7026 -DE/DX = 0.0 ! ! D68 D(2,11,14,15) -62.37 -DE/DX = 0.0 ! ! D69 D(2,11,14,17) 118.7995 -DE/DX = 0.0 ! ! D70 D(9,11,14,15) 179.5331 -DE/DX = 0.0 ! ! D71 D(9,11,14,17) 0.7026 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) 59.7085 -DE/DX = 0.0 ! ! D73 D(12,11,14,17) -119.1219 -DE/DX = 0.0 ! ! D74 D(9,13,17,14) 1.1828 -DE/DX = 0.0 ! ! D75 D(16,13,17,14) -179.771 -DE/DX = 0.0 ! ! D76 D(11,14,17,13) -1.1827 -DE/DX = 0.0 ! ! D77 D(15,14,17,13) 179.771 -DE/DX = 0.0 ! ! D78 D(1,18,21,2) 0.0 -DE/DX = 0.0 ! ! D79 D(1,18,21,22) -121.5867 -DE/DX = 0.0 ! ! D80 D(1,18,21,23) 121.7205 -DE/DX = 0.0 ! ! D81 D(19,18,21,2) 121.5867 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) 0.0 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) -116.6928 -DE/DX = 0.0 ! ! D84 D(20,18,21,2) -121.7205 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 116.6928 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.149892 1.287893 0.096294 2 6 0 1.149893 -1.287893 0.096284 3 6 0 1.039132 -0.670395 1.460001 4 6 0 1.039131 0.670385 1.460005 5 1 0 1.143003 2.407652 0.142407 6 1 0 1.143005 -2.407652 0.142390 7 1 0 0.971943 -1.304035 2.352740 8 1 0 0.971942 1.304018 2.352750 9 6 0 -0.002717 0.773653 -0.780175 10 1 0 0.107509 1.192890 -1.817458 11 6 0 -0.002716 -0.773648 -0.780180 12 1 0 0.107510 -1.192877 -1.817466 13 6 0 -1.368354 1.127537 -0.209811 14 6 0 -1.368353 -1.127537 -0.209820 15 8 0 -1.913709 -2.180840 0.010106 16 8 0 -1.913711 2.180838 0.010122 17 8 0 -2.110822 -0.000002 0.083237 18 6 0 2.449938 0.768065 -0.540344 19 1 0 3.323776 1.169982 0.012547 20 1 0 2.551477 1.171214 -1.570488 21 6 0 2.449939 -0.768059 -0.540350 22 1 0 3.323777 -1.169979 0.012538 23 1 0 2.551478 -1.171201 -1.570497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.575786 0.000000 3 C 2.388903 1.501098 0.000000 4 C 1.501098 2.388903 1.340780 0.000000 5 H 1.120729 3.695839 3.349808 2.182877 0.000000 6 H 3.695839 1.120729 2.182877 3.349808 4.815304 7 H 3.441120 2.263519 1.096813 2.167908 4.323361 8 H 2.263519 3.441120 2.167908 1.096813 2.476466 9 C 1.536602 2.519259 2.861662 2.472755 2.198586 10 H 2.181292 3.302009 3.883489 3.447129 2.527640 11 C 2.519259 1.536602 2.472755 2.861662 3.504926 12 H 3.302009 2.181292 3.447129 3.883489 4.228139 13 C 2.541845 3.502794 3.437560 2.965343 2.840716 14 C 3.502794 2.541845 2.965344 3.437560 4.350693 15 O 4.628735 3.192247 3.619794 4.353270 5.515002 16 O 3.192247 4.628735 4.353270 3.619794 3.067971 17 O 3.505866 3.505866 3.502444 3.502444 4.048169 18 C 1.538067 2.514434 2.839176 2.449759 2.205102 19 H 2.178689 3.282366 3.271346 2.750333 2.510868 20 H 2.180875 3.284780 3.855201 3.423728 2.539013 21 C 2.514434 1.538067 2.449759 2.839176 3.501340 22 H 3.282366 2.178689 2.750333 3.271346 4.191907 23 H 3.284780 2.180875 3.423728 3.855201 4.210229 6 7 8 9 10 6 H 0.000000 7 H 2.476466 0.000000 8 H 4.323361 2.608053 0.000000 9 C 3.504926 3.883543 3.323621 0.000000 10 H 4.228139 4.936844 4.260308 1.124218 0.000000 11 C 2.198586 3.323621 3.883543 1.547301 2.226065 12 H 2.527640 4.260308 4.936844 2.226065 2.385768 13 C 4.350693 4.237476 3.474888 1.521681 2.183339 14 C 2.840716 3.474888 4.237476 2.409313 3.185443 15 O 3.067971 3.818862 5.095017 3.606309 4.336746 16 O 5.515002 5.095017 3.818862 2.501327 2.898520 17 O 4.048169 4.044080 4.044080 2.405853 3.155411 18 C 3.501340 3.853311 3.292676 2.464359 2.701568 19 H 4.191907 4.138645 3.320488 3.442533 3.700515 20 H 4.210229 4.900358 4.231355 2.703064 2.456510 21 C 2.205102 3.292676 3.853311 2.906873 3.311088 22 H 2.510868 3.320488 4.138645 3.933403 4.390492 23 H 2.539013 4.231355 4.900358 3.306203 3.409238 11 12 13 14 15 11 C 0.000000 12 H 1.124218 0.000000 13 C 2.409313 3.185443 0.000000 14 C 1.521681 2.183339 2.255073 0.000000 15 O 2.501327 2.898520 3.360228 1.206328 0.000000 16 O 3.606309 4.336746 1.206328 3.360228 4.361678 17 O 2.405853 3.155412 1.381477 1.381477 2.190949 18 C 2.906873 3.311088 3.849393 4.275734 5.295324 19 H 3.933403 4.390491 4.697587 5.229160 6.217657 20 H 3.306203 3.409238 4.149509 4.743495 5.802795 21 C 2.464359 2.701568 4.275734 3.849393 4.619564 22 H 3.442533 3.700515 5.229159 4.697587 5.334145 23 H 2.703064 2.456510 4.743495 4.149509 4.843095 16 17 18 19 20 16 O 0.000000 17 O 2.190949 0.000000 18 C 4.619564 4.666831 0.000000 19 H 5.334145 5.559560 1.109422 0.000000 20 H 4.843095 5.083658 1.110872 1.761376 0.000000 21 C 5.295324 4.666831 1.536125 2.196654 2.198244 22 H 6.217657 5.559560 2.196654 2.339961 2.929779 23 H 5.802795 5.083658 2.198244 2.929779 2.342415 21 22 23 21 C 0.000000 22 H 1.109422 0.000000 23 H 1.110872 1.761376 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066812 -1.287893 0.091883 2 6 0 -1.066812 1.287893 0.091883 3 6 0 -0.970145 0.670390 1.456669 4 6 0 -0.970145 -0.670390 1.456669 5 1 0 -1.060400 -2.407652 0.138061 6 1 0 -1.060400 2.407652 0.138061 7 1 0 -0.912182 1.304027 2.350057 8 1 0 -0.912182 -1.304027 2.350057 9 6 0 0.094791 -0.773651 -0.772629 10 1 0 -0.004713 -1.192884 -1.810997 11 6 0 0.094791 0.773651 -0.772629 12 1 0 -0.004713 1.192884 -1.810997 13 6 0 1.454462 -1.127537 -0.188189 14 6 0 1.454463 1.127537 -0.188189 15 8 0 1.997518 2.180839 0.037363 16 8 0 1.997518 -2.180839 0.037363 17 8 0 2.193864 0.000000 0.112519 18 6 0 -2.360211 -0.768062 -0.558150 19 1 0 -3.239714 -1.169981 -0.014317 20 1 0 -2.451102 -1.171208 -1.589289 21 6 0 -2.360211 0.768062 -0.558150 22 1 0 -3.239714 1.169981 -0.014317 23 1 0 -2.451102 1.171208 -1.589289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3225323 0.8835201 0.6645926 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.66447 -1.46293 -1.40160 -1.32260 -1.18127 Alpha occ. eigenvalues -- -1.17263 -1.15133 -0.92530 -0.85115 -0.83748 Alpha occ. eigenvalues -- -0.80899 -0.77033 -0.70485 -0.67184 -0.66373 Alpha occ. eigenvalues -- -0.65089 -0.61329 -0.60842 -0.58987 -0.56666 Alpha occ. eigenvalues -- -0.56414 -0.54713 -0.54640 -0.52535 -0.52058 Alpha occ. eigenvalues -- -0.51940 -0.48268 -0.46566 -0.45398 -0.45019 Alpha occ. eigenvalues -- -0.43146 -0.42724 -0.41441 -0.38895 Alpha virt. eigenvalues -- 0.01083 0.01669 0.03552 0.03971 0.05263 Alpha virt. eigenvalues -- 0.08717 0.08780 0.09412 0.10252 0.10476 Alpha virt. eigenvalues -- 0.11083 0.11670 0.12451 0.12710 0.12994 Alpha virt. eigenvalues -- 0.13252 0.13707 0.14379 0.14387 0.15511 Alpha virt. eigenvalues -- 0.16361 0.16813 0.17165 0.18708 0.19602 Alpha virt. eigenvalues -- 0.20555 0.23789 0.24053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062228 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.062228 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.196804 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.196804 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865942 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865942 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.831748 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.831748 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.149622 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851975 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.149622 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851975 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.666077 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.666077 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.290497 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.290497 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.204192 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.189841 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892248 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.900923 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.189841 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892248 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900923 Mulliken charges: 1 1 C -0.062228 2 C -0.062228 3 C -0.196804 4 C -0.196804 5 H 0.134058 6 H 0.134058 7 H 0.168252 8 H 0.168252 9 C -0.149622 10 H 0.148025 11 C -0.149622 12 H 0.148025 13 C 0.333923 14 C 0.333923 15 O -0.290497 16 O -0.290497 17 O -0.204192 18 C -0.189841 19 H 0.107752 20 H 0.099077 21 C -0.189841 22 H 0.107752 23 H 0.099077 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071830 2 C 0.071830 3 C -0.028552 4 C -0.028552 9 C -0.001597 11 C -0.001597 13 C 0.333923 14 C 0.333923 15 O -0.290497 16 O -0.290497 17 O -0.204192 18 C 0.016989 21 C 0.016989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1081 Y= 0.0000 Z= -1.8049 Tot= 5.4176 N-N= 4.655708624884D+02 E-N=-8.307402351840D+02 KE=-5.004625596756D+01 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RPDDG|ZDO|C10H10O3|PN813|22-Oct-20 15|0||# opt freq rpddg geom=connectivity integral=grid=ultrafine||Titl e Card Required||0,1|C,1.1498921964,1.2878931635,0.0962939144|C,1.1498 93339,-1.2878930929,0.0962844836|C,1.0391320092,-0.6703948319,1.460000 577|C,1.0391314927,0.6703848353,1.4600054974|H,1.1430033382,2.40765195 48,0.1424071685|H,1.1430054798,-2.4076522275,0.1423895284|H,0.97194286 ,-1.3040350143,2.3527400259|H,0.9719417888,1.3040184146,2.3527495861|C ,-0.0027166493,0.773653475,-0.7801745124|H,0.1075089852,1.1928904753,- 1.8174575545|C,-0.0027158999,-0.7736480215,-0.780180263|H,0.1075102663 ,-1.1928771881,-1.8174664163|C,-1.3683538197,1.1275366834,-0.209811305 4|C,-1.3683528407,-1.1275368098,-0.2098199767|O,-1.9137087143,-2.18084 01666,0.010105962|O,-1.9137109634,2.1808378882,0.0101218083|O,-2.11082 15278,-0.0000015089,0.0832370586|C,2.4499381953,0.7680652188,-0.540344 4332|H,3.3237757219,1.1699819129,0.0125468251|H,2.5514770829,1.1712144 001,-1.5704882081|C,2.449938863,-0.7680593506,-0.5403500769|H,3.323776 7848,-1.1699793585,0.0125381438|H,2.5514780116,-1.1712008514,-1.570496 8323||Version=EM64W-G09RevD.01|State=1-A|HF=-0.179572|RMSD=3.126e-009| RMSF=1.814e-005|Dipole=2.016927,0.0000035,-0.6893153|PG=C01 [X(C10H10O 3)]||@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 22 14:48:00 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPDDG/ZDO Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=4000000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\endoproductopt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1498921964,1.2878931635,0.0962939144 C,0,1.149893339,-1.2878930929,0.0962844836 C,0,1.0391320092,-0.6703948319,1.460000577 C,0,1.0391314927,0.6703848353,1.4600054974 H,0,1.1430033382,2.4076519548,0.1424071685 H,0,1.1430054798,-2.4076522275,0.1423895284 H,0,0.97194286,-1.3040350143,2.3527400259 H,0,0.9719417888,1.3040184146,2.3527495861 C,0,-0.0027166493,0.773653475,-0.7801745124 H,0,0.1075089852,1.1928904753,-1.8174575545 C,0,-0.0027158999,-0.7736480215,-0.780180263 H,0,0.1075102663,-1.1928771881,-1.8174664163 C,0,-1.3683538197,1.1275366834,-0.2098113054 C,0,-1.3683528407,-1.1275368098,-0.2098199767 O,0,-1.9137087143,-2.1808401666,0.010105962 O,0,-1.9137109634,2.1808378882,0.0101218083 O,0,-2.1108215278,-0.0000015089,0.0832370586 C,0,2.4499381953,0.7680652188,-0.5403444332 H,0,3.3237757219,1.1699819129,0.0125468251 H,0,2.5514770829,1.1712144001,-1.5704882081 C,0,2.449938863,-0.7680593506,-0.5403500769 H,0,3.3237767848,-1.1699793585,0.0125381438 H,0,2.5514780116,-1.1712008514,-1.5704968323 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5011 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1207 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5366 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.5381 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5011 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1207 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.5366 calculate D2E/DX2 analytically ! ! R8 R(2,21) 1.5381 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3408 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0968 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0968 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1242 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.5473 calculate D2E/DX2 analytically ! ! R14 R(9,13) 1.5217 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.1242 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.5217 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.2063 calculate D2E/DX2 analytically ! ! R18 R(13,17) 1.3815 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.2063 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.3815 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1094 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.1109 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5361 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1094 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1109 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 111.912 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 108.976 calculate D2E/DX2 analytically ! ! A3 A(4,1,18) 107.4199 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 110.6849 calculate D2E/DX2 analytically ! ! A5 A(5,1,18) 111.0946 calculate D2E/DX2 analytically ! ! A6 A(9,1,18) 106.5479 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 111.912 calculate D2E/DX2 analytically ! ! A8 A(3,2,11) 108.976 calculate D2E/DX2 analytically ! ! A9 A(3,2,21) 107.4199 calculate D2E/DX2 analytically ! ! A10 A(6,2,11) 110.6849 calculate D2E/DX2 analytically ! ! A11 A(6,2,21) 111.0946 calculate D2E/DX2 analytically ! ! A12 A(11,2,21) 106.5479 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.2908 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 120.4189 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 125.2895 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.2908 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 120.4189 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 125.2895 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 109.1439 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 109.552 calculate D2E/DX2 analytically ! ! A21 A(1,9,13) 112.4301 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 111.8953 calculate D2E/DX2 analytically ! ! A23 A(10,9,13) 110.3104 calculate D2E/DX2 analytically ! ! A24 A(11,9,13) 103.448 calculate D2E/DX2 analytically ! ! A25 A(2,11,9) 109.552 calculate D2E/DX2 analytically ! ! A26 A(2,11,12) 109.1439 calculate D2E/DX2 analytically ! ! A27 A(2,11,14) 112.4301 calculate D2E/DX2 analytically ! ! A28 A(9,11,12) 111.8953 calculate D2E/DX2 analytically ! ! A29 A(9,11,14) 103.448 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 110.3104 calculate D2E/DX2 analytically ! ! A31 A(9,13,16) 132.6187 calculate D2E/DX2 analytically ! ! A32 A(9,13,17) 111.8409 calculate D2E/DX2 analytically ! ! A33 A(16,13,17) 115.5314 calculate D2E/DX2 analytically ! ! A34 A(11,14,15) 132.6188 calculate D2E/DX2 analytically ! ! A35 A(11,14,17) 111.8409 calculate D2E/DX2 analytically ! ! A36 A(15,14,17) 115.5314 calculate D2E/DX2 analytically ! ! A37 A(13,17,14) 109.4088 calculate D2E/DX2 analytically ! ! A38 A(1,18,19) 109.6965 calculate D2E/DX2 analytically ! ! A39 A(1,18,20) 109.7822 calculate D2E/DX2 analytically ! ! A40 A(1,18,21) 109.7537 calculate D2E/DX2 analytically ! ! A41 A(19,18,20) 104.9914 calculate D2E/DX2 analytically ! ! A42 A(19,18,21) 111.2401 calculate D2E/DX2 analytically ! ! A43 A(20,18,21) 111.279 calculate D2E/DX2 analytically ! ! A44 A(2,21,18) 109.7537 calculate D2E/DX2 analytically ! ! A45 A(2,21,22) 109.6965 calculate D2E/DX2 analytically ! ! A46 A(2,21,23) 109.7822 calculate D2E/DX2 analytically ! ! A47 A(18,21,22) 111.2401 calculate D2E/DX2 analytically ! ! A48 A(18,21,23) 111.279 calculate D2E/DX2 analytically ! ! A49 A(22,21,23) 104.9914 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) 179.8274 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -0.4938 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 57.0805 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) -123.2407 calculate D2E/DX2 analytically ! ! D5 D(18,1,4,3) -57.9786 calculate D2E/DX2 analytically ! ! D6 D(18,1,4,8) 121.7003 calculate D2E/DX2 analytically ! ! D7 D(4,1,9,10) -177.1177 calculate D2E/DX2 analytically ! ! D8 D(4,1,9,11) -54.2856 calculate D2E/DX2 analytically ! ! D9 D(4,1,9,13) 60.1448 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,10) 59.4021 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,11) -177.7659 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,13) -63.3355 calculate D2E/DX2 analytically ! ! D13 D(18,1,9,10) -61.4962 calculate D2E/DX2 analytically ! ! D14 D(18,1,9,11) 61.3358 calculate D2E/DX2 analytically ! ! D15 D(18,1,9,13) 175.7663 calculate D2E/DX2 analytically ! ! D16 D(4,1,18,19) -67.3113 calculate D2E/DX2 analytically ! ! D17 D(4,1,18,20) 177.8076 calculate D2E/DX2 analytically ! ! D18 D(4,1,18,21) 55.1958 calculate D2E/DX2 analytically ! ! D19 D(5,1,18,19) 55.3893 calculate D2E/DX2 analytically ! ! D20 D(5,1,18,20) -59.4918 calculate D2E/DX2 analytically ! ! D21 D(5,1,18,21) 177.8964 calculate D2E/DX2 analytically ! ! D22 D(9,1,18,19) 176.0249 calculate D2E/DX2 analytically ! ! D23 D(9,1,18,20) 61.1438 calculate D2E/DX2 analytically ! ! D24 D(9,1,18,21) -61.468 calculate D2E/DX2 analytically ! ! D25 D(6,2,3,4) -179.8274 calculate D2E/DX2 analytically ! ! D26 D(6,2,3,7) 0.4938 calculate D2E/DX2 analytically ! ! D27 D(11,2,3,4) -57.0805 calculate D2E/DX2 analytically ! ! D28 D(11,2,3,7) 123.2407 calculate D2E/DX2 analytically ! ! D29 D(21,2,3,4) 57.9785 calculate D2E/DX2 analytically ! ! D30 D(21,2,3,7) -121.7003 calculate D2E/DX2 analytically ! ! D31 D(3,2,11,9) 54.2856 calculate D2E/DX2 analytically ! ! D32 D(3,2,11,12) 177.1176 calculate D2E/DX2 analytically ! ! D33 D(3,2,11,14) -60.1448 calculate D2E/DX2 analytically ! ! D34 D(6,2,11,9) 177.7659 calculate D2E/DX2 analytically ! ! D35 D(6,2,11,12) -59.4021 calculate D2E/DX2 analytically ! ! D36 D(6,2,11,14) 63.3355 calculate D2E/DX2 analytically ! ! D37 D(21,2,11,9) -61.3359 calculate D2E/DX2 analytically ! ! D38 D(21,2,11,12) 61.4962 calculate D2E/DX2 analytically ! ! D39 D(21,2,11,14) -175.7663 calculate D2E/DX2 analytically ! ! D40 D(3,2,21,18) -55.1958 calculate D2E/DX2 analytically ! ! D41 D(3,2,21,22) 67.3113 calculate D2E/DX2 analytically ! ! D42 D(3,2,21,23) -177.8076 calculate D2E/DX2 analytically ! ! D43 D(6,2,21,18) -177.8964 calculate D2E/DX2 analytically ! ! D44 D(6,2,21,22) -55.3893 calculate D2E/DX2 analytically ! ! D45 D(6,2,21,23) 59.4918 calculate D2E/DX2 analytically ! ! D46 D(11,2,21,18) 61.468 calculate D2E/DX2 analytically ! ! D47 D(11,2,21,22) -176.0249 calculate D2E/DX2 analytically ! ! D48 D(11,2,21,23) -61.1438 calculate D2E/DX2 analytically ! ! D49 D(2,3,4,1) 0.0 calculate D2E/DX2 analytically ! ! D50 D(2,3,4,8) -179.6607 calculate D2E/DX2 analytically ! ! D51 D(7,3,4,1) 179.6607 calculate D2E/DX2 analytically ! ! D52 D(7,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D53 D(1,9,11,2) 0.0 calculate D2E/DX2 analytically ! ! D54 D(1,9,11,12) -121.1844 calculate D2E/DX2 analytically ! ! D55 D(1,9,11,14) 120.082 calculate D2E/DX2 analytically ! ! D56 D(10,9,11,2) 121.1844 calculate D2E/DX2 analytically ! ! D57 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D58 D(10,9,11,14) -118.7337 calculate D2E/DX2 analytically ! ! D59 D(13,9,11,2) -120.0819 calculate D2E/DX2 analytically ! ! D60 D(13,9,11,12) 118.7337 calculate D2E/DX2 analytically ! ! D61 D(13,9,11,14) 0.0 calculate D2E/DX2 analytically ! ! D62 D(1,9,13,16) 62.3701 calculate D2E/DX2 analytically ! ! D63 D(1,9,13,17) -118.7995 calculate D2E/DX2 analytically ! ! D64 D(10,9,13,16) -59.7085 calculate D2E/DX2 analytically ! ! D65 D(10,9,13,17) 119.1219 calculate D2E/DX2 analytically ! ! D66 D(11,9,13,16) -179.533 calculate D2E/DX2 analytically ! ! D67 D(11,9,13,17) -0.7026 calculate D2E/DX2 analytically ! ! D68 D(2,11,14,15) -62.37 calculate D2E/DX2 analytically ! ! D69 D(2,11,14,17) 118.7995 calculate D2E/DX2 analytically ! ! D70 D(9,11,14,15) 179.5331 calculate D2E/DX2 analytically ! ! D71 D(9,11,14,17) 0.7026 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,15) 59.7085 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,17) -119.1219 calculate D2E/DX2 analytically ! ! D74 D(9,13,17,14) 1.1828 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,14) -179.771 calculate D2E/DX2 analytically ! ! D76 D(11,14,17,13) -1.1827 calculate D2E/DX2 analytically ! ! D77 D(15,14,17,13) 179.771 calculate D2E/DX2 analytically ! ! D78 D(1,18,21,2) 0.0 calculate D2E/DX2 analytically ! ! D79 D(1,18,21,22) -121.5867 calculate D2E/DX2 analytically ! ! D80 D(1,18,21,23) 121.7205 calculate D2E/DX2 analytically ! ! D81 D(19,18,21,2) 121.5867 calculate D2E/DX2 analytically ! ! D82 D(19,18,21,22) 0.0 calculate D2E/DX2 analytically ! ! D83 D(19,18,21,23) -116.6928 calculate D2E/DX2 analytically ! ! D84 D(20,18,21,2) -121.7205 calculate D2E/DX2 analytically ! ! D85 D(20,18,21,22) 116.6928 calculate D2E/DX2 analytically ! ! D86 D(20,18,21,23) 0.0 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 1.149892 1.287893 0.096294 2 6 0 1.149893 -1.287893 0.096284 3 6 0 1.039132 -0.670395 1.460001 4 6 0 1.039131 0.670385 1.460005 5 1 0 1.143003 2.407652 0.142407 6 1 0 1.143005 -2.407652 0.142390 7 1 0 0.971943 -1.304035 2.352740 8 1 0 0.971942 1.304018 2.352750 9 6 0 -0.002717 0.773653 -0.780175 10 1 0 0.107509 1.192890 -1.817458 11 6 0 -0.002716 -0.773648 -0.780180 12 1 0 0.107510 -1.192877 -1.817466 13 6 0 -1.368354 1.127537 -0.209811 14 6 0 -1.368353 -1.127537 -0.209820 15 8 0 -1.913709 -2.180840 0.010106 16 8 0 -1.913711 2.180838 0.010122 17 8 0 -2.110822 -0.000002 0.083237 18 6 0 2.449938 0.768065 -0.540344 19 1 0 3.323776 1.169982 0.012547 20 1 0 2.551477 1.171214 -1.570488 21 6 0 2.449939 -0.768059 -0.540350 22 1 0 3.323777 -1.169979 0.012538 23 1 0 2.551478 -1.171201 -1.570497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.575786 0.000000 3 C 2.388903 1.501098 0.000000 4 C 1.501098 2.388903 1.340780 0.000000 5 H 1.120729 3.695839 3.349808 2.182877 0.000000 6 H 3.695839 1.120729 2.182877 3.349808 4.815304 7 H 3.441120 2.263519 1.096813 2.167908 4.323361 8 H 2.263519 3.441120 2.167908 1.096813 2.476466 9 C 1.536602 2.519259 2.861662 2.472755 2.198586 10 H 2.181292 3.302009 3.883489 3.447129 2.527640 11 C 2.519259 1.536602 2.472755 2.861662 3.504926 12 H 3.302009 2.181292 3.447129 3.883489 4.228139 13 C 2.541845 3.502794 3.437560 2.965343 2.840716 14 C 3.502794 2.541845 2.965344 3.437560 4.350693 15 O 4.628735 3.192247 3.619794 4.353270 5.515002 16 O 3.192247 4.628735 4.353270 3.619794 3.067971 17 O 3.505866 3.505866 3.502444 3.502444 4.048169 18 C 1.538067 2.514434 2.839176 2.449759 2.205102 19 H 2.178689 3.282366 3.271346 2.750333 2.510868 20 H 2.180875 3.284780 3.855201 3.423728 2.539013 21 C 2.514434 1.538067 2.449759 2.839176 3.501340 22 H 3.282366 2.178689 2.750333 3.271346 4.191907 23 H 3.284780 2.180875 3.423728 3.855201 4.210229 6 7 8 9 10 6 H 0.000000 7 H 2.476466 0.000000 8 H 4.323361 2.608053 0.000000 9 C 3.504926 3.883543 3.323621 0.000000 10 H 4.228139 4.936844 4.260308 1.124218 0.000000 11 C 2.198586 3.323621 3.883543 1.547301 2.226065 12 H 2.527640 4.260308 4.936844 2.226065 2.385768 13 C 4.350693 4.237476 3.474888 1.521681 2.183339 14 C 2.840716 3.474888 4.237476 2.409313 3.185443 15 O 3.067971 3.818862 5.095017 3.606309 4.336746 16 O 5.515002 5.095017 3.818862 2.501327 2.898520 17 O 4.048169 4.044080 4.044080 2.405853 3.155411 18 C 3.501340 3.853311 3.292676 2.464359 2.701568 19 H 4.191907 4.138645 3.320488 3.442533 3.700515 20 H 4.210229 4.900358 4.231355 2.703064 2.456510 21 C 2.205102 3.292676 3.853311 2.906873 3.311088 22 H 2.510868 3.320488 4.138645 3.933403 4.390492 23 H 2.539013 4.231355 4.900358 3.306203 3.409238 11 12 13 14 15 11 C 0.000000 12 H 1.124218 0.000000 13 C 2.409313 3.185443 0.000000 14 C 1.521681 2.183339 2.255073 0.000000 15 O 2.501327 2.898520 3.360228 1.206328 0.000000 16 O 3.606309 4.336746 1.206328 3.360228 4.361678 17 O 2.405853 3.155412 1.381477 1.381477 2.190949 18 C 2.906873 3.311088 3.849393 4.275734 5.295324 19 H 3.933403 4.390491 4.697587 5.229160 6.217657 20 H 3.306203 3.409238 4.149509 4.743495 5.802795 21 C 2.464359 2.701568 4.275734 3.849393 4.619564 22 H 3.442533 3.700515 5.229159 4.697587 5.334145 23 H 2.703064 2.456510 4.743495 4.149509 4.843095 16 17 18 19 20 16 O 0.000000 17 O 2.190949 0.000000 18 C 4.619564 4.666831 0.000000 19 H 5.334145 5.559560 1.109422 0.000000 20 H 4.843095 5.083658 1.110872 1.761376 0.000000 21 C 5.295324 4.666831 1.536125 2.196654 2.198244 22 H 6.217657 5.559560 2.196654 2.339961 2.929779 23 H 5.802795 5.083658 2.198244 2.929779 2.342415 21 22 23 21 C 0.000000 22 H 1.109422 0.000000 23 H 1.110872 1.761376 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066812 -1.287893 0.091883 2 6 0 -1.066812 1.287893 0.091883 3 6 0 -0.970145 0.670390 1.456669 4 6 0 -0.970145 -0.670390 1.456669 5 1 0 -1.060400 -2.407652 0.138061 6 1 0 -1.060400 2.407652 0.138061 7 1 0 -0.912182 1.304027 2.350057 8 1 0 -0.912182 -1.304027 2.350057 9 6 0 0.094791 -0.773651 -0.772629 10 1 0 -0.004713 -1.192884 -1.810997 11 6 0 0.094791 0.773651 -0.772629 12 1 0 -0.004713 1.192884 -1.810997 13 6 0 1.454462 -1.127537 -0.188189 14 6 0 1.454463 1.127537 -0.188189 15 8 0 1.997518 2.180839 0.037363 16 8 0 1.997518 -2.180839 0.037363 17 8 0 2.193864 0.000000 0.112519 18 6 0 -2.360211 -0.768062 -0.558150 19 1 0 -3.239714 -1.169981 -0.014317 20 1 0 -2.451102 -1.171208 -1.589289 21 6 0 -2.360211 0.768062 -0.558150 22 1 0 -3.239714 1.169981 -0.014317 23 1 0 -2.451102 1.171208 -1.589289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3225323 0.8835201 0.6645926 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.5708624884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\endoproductopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = -0.179571966877 A.U. after 2 cycles NFock= 1 Conv=0.44D-09 -V/T= 0.9964 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.10D-01 Max=2.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.58D-02 Max=1.65D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=3.17D-03 Max=2.08D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=4.15D-04 Max=4.01D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=8.40D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-05 Max=1.67D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=2.19D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 38 RMS=3.85D-07 Max=3.27D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=5.57D-08 Max=3.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.96D-09 Max=3.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 76.55 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.66447 -1.46293 -1.40160 -1.32260 -1.18127 Alpha occ. eigenvalues -- -1.17263 -1.15133 -0.92530 -0.85115 -0.83748 Alpha occ. eigenvalues -- -0.80899 -0.77033 -0.70485 -0.67184 -0.66373 Alpha occ. eigenvalues -- -0.65089 -0.61329 -0.60842 -0.58987 -0.56666 Alpha occ. eigenvalues -- -0.56414 -0.54713 -0.54640 -0.52535 -0.52058 Alpha occ. eigenvalues -- -0.51940 -0.48268 -0.46566 -0.45398 -0.45019 Alpha occ. eigenvalues -- -0.43146 -0.42724 -0.41441 -0.38895 Alpha virt. eigenvalues -- 0.01083 0.01669 0.03552 0.03971 0.05263 Alpha virt. eigenvalues -- 0.08717 0.08780 0.09412 0.10252 0.10476 Alpha virt. eigenvalues -- 0.11083 0.11670 0.12451 0.12710 0.12994 Alpha virt. eigenvalues -- 0.13252 0.13707 0.14379 0.14387 0.15511 Alpha virt. eigenvalues -- 0.16361 0.16813 0.17165 0.18708 0.19602 Alpha virt. eigenvalues -- 0.20555 0.23789 0.24053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062228 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.062228 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.196804 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.196804 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865942 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865942 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.831748 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.831748 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.149622 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851975 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.149622 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851975 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.666077 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.666077 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.290497 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.290497 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.204192 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.189841 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892248 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.900923 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.189841 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892248 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900923 Mulliken charges: 1 1 C -0.062228 2 C -0.062228 3 C -0.196804 4 C -0.196804 5 H 0.134058 6 H 0.134058 7 H 0.168252 8 H 0.168252 9 C -0.149622 10 H 0.148025 11 C -0.149622 12 H 0.148025 13 C 0.333923 14 C 0.333923 15 O -0.290497 16 O -0.290497 17 O -0.204192 18 C -0.189841 19 H 0.107752 20 H 0.099077 21 C -0.189841 22 H 0.107752 23 H 0.099077 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071830 2 C 0.071830 3 C -0.028552 4 C -0.028552 9 C -0.001597 11 C -0.001597 13 C 0.333923 14 C 0.333923 15 O -0.290497 16 O -0.290497 17 O -0.204192 18 C 0.016989 21 C 0.016989 APT charges: 1 1 C 0.049400 2 C 0.049400 3 C -0.179617 4 C -0.179617 5 H 0.072913 6 H 0.072913 7 H 0.148545 8 H 0.148545 9 C -0.170795 10 H 0.090996 11 C -0.170795 12 H 0.090996 13 C 1.132288 14 C 1.132288 15 O -0.745998 16 O -0.745998 17 O -0.798168 18 C -0.108041 19 H 0.058554 20 H 0.050849 21 C -0.108041 22 H 0.058554 23 H 0.050849 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.122313 2 C 0.122313 3 C -0.031072 4 C -0.031073 9 C -0.079799 11 C -0.079799 13 C 1.132288 14 C 1.132288 15 O -0.745998 16 O -0.745998 17 O -0.798168 18 C 0.001362 21 C 0.001362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1081 Y= 0.0000 Z= -1.8049 Tot= 5.4176 N-N= 4.655708624884D+02 E-N=-8.307402351830D+02 KE=-5.004625596856D+01 Exact polarizability: 69.305 0.000 103.142 6.942 0.000 57.211 Approx polarizability: 48.087 0.000 89.651 6.068 0.000 42.025 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.1711 -0.0478 -0.0048 2.0303 2.6562 4.0766 Low frequencies --- 74.5274 154.2675 175.7613 Diagonal vibrational polarizability: 13.7397496 13.9017237 8.2930468 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 -- 74.5273 154.2675 175.7613 Red. masses -- 5.1892 10.7041 6.8172 Frc consts -- 0.0170 0.1501 0.1241 IR Inten -- 0.1508 5.7754 1.1030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.13 0.04 0.00 -0.06 -0.05 0.00 0.08 2 6 0.04 -0.04 0.13 0.04 0.00 -0.06 -0.05 0.00 0.08 3 6 0.04 -0.18 0.07 0.20 0.00 -0.07 -0.25 0.00 0.09 4 6 -0.04 -0.18 -0.07 0.20 0.00 -0.07 -0.25 0.00 0.09 5 1 -0.08 -0.04 -0.25 0.04 0.00 -0.07 -0.04 0.00 0.09 6 1 0.08 -0.04 0.25 0.04 0.00 -0.07 -0.04 0.00 0.09 7 1 0.08 -0.28 0.13 0.31 0.00 -0.08 -0.42 0.00 0.10 8 1 -0.08 -0.28 -0.13 0.31 0.00 -0.08 -0.42 0.00 0.10 9 6 0.02 0.02 -0.02 0.00 0.00 -0.13 0.00 0.00 0.15 10 1 0.12 0.04 -0.04 -0.01 -0.01 -0.12 -0.02 0.02 0.14 11 6 -0.02 0.02 0.02 0.00 0.00 -0.13 0.00 0.00 0.15 12 1 -0.12 0.04 0.04 -0.01 0.01 -0.12 -0.02 -0.02 0.14 13 6 -0.02 0.04 0.09 -0.03 0.00 -0.06 0.07 0.00 -0.03 14 6 0.02 0.04 -0.09 -0.03 0.00 -0.06 0.07 0.00 -0.03 15 8 0.07 0.05 -0.26 -0.22 0.00 0.39 0.07 -0.01 0.03 16 8 -0.07 0.05 0.26 -0.22 0.00 0.39 0.07 0.01 0.03 17 8 0.00 0.05 0.00 0.10 0.00 -0.37 0.22 0.00 -0.39 18 6 0.00 0.07 -0.12 -0.01 0.00 0.05 0.02 0.00 -0.08 19 1 -0.03 -0.01 -0.23 0.04 0.00 0.13 -0.05 0.00 -0.18 20 1 0.06 0.24 -0.19 -0.09 0.00 0.06 0.13 0.00 -0.09 21 6 0.00 0.07 0.12 -0.01 0.00 0.05 0.02 0.00 -0.08 22 1 0.03 -0.01 0.23 0.04 0.00 0.13 -0.05 0.00 -0.18 23 1 -0.06 0.24 0.19 -0.09 0.00 0.06 0.13 0.00 -0.09 4 5 6 A A A Frequencies -- 201.3129 270.4256 327.5627 Red. masses -- 4.5023 2.0178 8.1203 Frc consts -- 0.1075 0.0869 0.5133 IR Inten -- 1.4226 1.0677 17.4258 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.02 0.04 0.02 0.02 -0.10 0.00 -0.09 2 6 -0.10 0.00 0.02 -0.04 0.02 -0.02 -0.10 0.00 -0.09 3 6 -0.09 -0.02 0.01 0.01 0.08 -0.01 -0.01 0.00 -0.10 4 6 0.09 -0.02 -0.01 -0.01 0.08 0.01 -0.01 0.00 -0.10 5 1 0.25 -0.01 -0.04 0.08 0.02 0.10 -0.13 0.00 -0.11 6 1 -0.25 -0.01 0.04 -0.08 0.02 -0.10 -0.13 0.00 -0.11 7 1 -0.18 -0.02 0.02 0.03 0.11 -0.02 0.08 0.00 -0.10 8 1 0.18 -0.02 -0.02 -0.03 0.11 0.02 0.08 0.00 -0.10 9 6 -0.01 0.15 -0.07 0.02 0.02 0.00 -0.05 -0.02 -0.05 10 1 -0.04 0.25 -0.10 0.03 0.01 0.00 -0.03 -0.01 -0.05 11 6 0.01 0.15 0.07 -0.02 0.02 0.00 -0.05 0.02 -0.05 12 1 0.04 0.25 0.10 -0.03 0.01 0.00 -0.03 0.01 -0.05 13 6 -0.06 0.06 -0.04 0.00 -0.01 0.00 -0.01 0.00 -0.01 14 6 0.06 0.06 0.04 0.00 -0.01 0.00 -0.01 0.00 -0.01 15 8 0.23 -0.02 -0.04 0.05 -0.04 0.01 0.34 -0.21 0.13 16 8 -0.23 -0.02 0.04 -0.05 -0.04 -0.01 0.34 0.21 0.13 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 0.00 -0.04 18 6 0.01 -0.15 0.09 0.09 -0.06 -0.14 -0.19 0.00 0.08 19 1 0.09 -0.10 0.25 0.04 -0.28 -0.40 -0.11 0.00 0.23 20 1 -0.11 -0.28 0.15 0.35 0.12 -0.23 -0.34 0.00 0.10 21 6 -0.01 -0.15 -0.09 -0.09 -0.06 0.14 -0.19 0.00 0.08 22 1 -0.09 -0.10 -0.25 -0.04 -0.28 0.40 -0.11 0.00 0.23 23 1 0.11 -0.28 -0.15 -0.35 0.12 0.23 -0.34 0.00 0.10 7 8 9 A A A Frequencies -- 372.8676 405.9798 442.0085 Red. masses -- 3.7526 2.5830 5.0288 Frc consts -- 0.3074 0.2508 0.5789 IR Inten -- 0.0172 0.1674 11.9248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.05 0.05 -0.08 0.00 0.06 -0.12 0.00 -0.09 2 6 0.10 -0.05 -0.05 -0.08 0.00 0.06 -0.12 0.00 -0.09 3 6 0.23 -0.04 -0.04 0.13 0.00 0.04 0.07 0.00 -0.11 4 6 -0.23 -0.04 0.04 0.13 0.00 0.04 0.07 0.00 -0.11 5 1 -0.01 -0.05 0.04 -0.15 0.00 0.09 -0.17 0.00 -0.15 6 1 0.01 -0.05 -0.04 -0.15 0.00 0.09 -0.17 0.00 -0.15 7 1 0.57 -0.01 -0.09 0.45 0.00 0.02 0.34 0.00 -0.13 8 1 -0.57 -0.01 0.09 0.45 0.00 0.02 0.34 0.00 -0.13 9 6 -0.06 0.02 0.07 -0.07 -0.01 0.08 0.05 0.01 0.14 10 1 -0.06 -0.04 0.09 -0.05 0.00 0.07 0.18 0.03 0.12 11 6 0.06 0.02 -0.07 -0.07 0.01 0.08 0.05 -0.01 0.14 12 1 0.06 -0.04 -0.09 -0.05 0.00 0.07 0.18 -0.03 0.12 13 6 -0.05 0.08 0.04 -0.06 0.00 0.03 0.09 0.00 0.15 14 6 0.05 0.08 -0.04 -0.06 0.00 0.03 0.09 0.00 0.15 15 8 0.08 0.05 0.07 0.03 -0.04 0.00 -0.04 0.11 -0.07 16 8 -0.08 0.05 -0.07 0.03 0.04 0.00 -0.04 -0.11 -0.07 17 8 0.00 0.06 0.00 -0.05 0.00 -0.05 0.22 0.00 -0.01 18 6 -0.06 -0.10 -0.01 0.02 0.01 -0.14 -0.18 0.01 0.01 19 1 -0.11 -0.06 -0.04 -0.08 0.00 -0.32 -0.12 0.00 0.11 20 1 -0.04 -0.11 -0.01 0.22 0.00 -0.16 -0.27 0.00 0.03 21 6 0.06 -0.10 0.01 0.02 -0.01 -0.14 -0.18 -0.01 0.01 22 1 0.11 -0.06 0.04 -0.08 0.00 -0.32 -0.12 0.00 0.11 23 1 0.04 -0.11 0.01 0.22 0.00 -0.16 -0.27 0.00 0.03 10 11 12 A A A Frequencies -- 489.4104 567.6568 611.8110 Red. masses -- 4.4705 3.4782 6.3193 Frc consts -- 0.6309 0.6603 1.3937 IR Inten -- 4.3277 5.1389 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.07 -0.11 -0.06 0.07 -0.07 0.07 -0.10 2 6 0.01 -0.05 -0.07 0.11 -0.06 -0.07 0.07 0.07 0.10 3 6 -0.13 -0.09 -0.05 -0.11 -0.01 -0.03 -0.07 0.06 0.10 4 6 0.13 -0.09 0.05 0.11 -0.01 0.03 0.07 0.06 -0.10 5 1 -0.13 -0.05 0.01 -0.17 -0.06 0.12 0.06 0.07 -0.10 6 1 0.13 -0.05 -0.01 0.17 -0.06 -0.12 -0.06 0.07 0.10 7 1 -0.40 -0.05 -0.06 -0.41 0.05 -0.06 -0.30 -0.04 0.19 8 1 0.40 -0.05 0.06 0.41 0.05 0.06 0.30 -0.04 -0.19 9 6 0.03 -0.07 0.13 -0.13 -0.05 -0.03 -0.04 0.13 0.07 10 1 0.14 -0.27 0.20 -0.25 -0.02 -0.04 0.19 0.13 0.05 11 6 -0.03 -0.07 -0.13 0.13 -0.05 0.03 0.04 0.13 -0.07 12 1 -0.14 -0.27 -0.20 0.25 -0.02 0.04 -0.19 0.13 -0.05 13 6 0.02 0.10 0.17 -0.13 0.02 -0.10 -0.17 -0.05 0.31 14 6 -0.02 0.10 -0.17 0.13 0.02 0.10 0.17 -0.05 -0.31 15 8 0.12 -0.04 0.11 0.01 0.13 -0.01 -0.10 0.00 0.06 16 8 -0.12 -0.04 -0.11 -0.01 0.13 0.01 0.10 0.00 -0.06 17 8 0.00 0.15 0.00 0.00 -0.07 0.00 0.00 -0.11 0.00 18 6 0.03 0.08 0.01 -0.05 -0.02 -0.04 -0.10 -0.13 -0.05 19 1 -0.01 0.09 -0.06 -0.16 -0.03 -0.24 -0.08 -0.13 -0.02 20 1 0.12 0.10 0.00 0.10 0.05 -0.09 -0.15 -0.13 -0.05 21 6 -0.03 0.08 -0.01 0.05 -0.02 0.04 0.10 -0.13 0.05 22 1 0.01 0.09 0.06 0.16 -0.03 0.24 0.08 -0.13 0.02 23 1 -0.12 0.10 0.00 -0.10 0.05 0.09 0.15 -0.13 0.05 13 14 15 A A A Frequencies -- 633.7456 646.5633 668.3183 Red. masses -- 7.0292 5.2994 12.7533 Frc consts -- 1.6634 1.3053 3.3561 IR Inten -- 9.7991 0.1921 1.5765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.24 0.04 -0.08 -0.01 -0.13 -0.03 0.11 0.00 2 6 -0.07 -0.24 0.04 0.08 -0.01 0.13 -0.03 -0.11 0.00 3 6 -0.01 -0.01 0.19 -0.01 0.17 0.17 -0.01 0.00 0.06 4 6 -0.01 0.01 0.19 0.01 0.17 -0.17 -0.01 0.00 0.06 5 1 -0.10 0.25 0.04 -0.16 -0.01 0.10 -0.13 0.11 0.01 6 1 -0.10 -0.25 0.04 0.16 -0.01 -0.10 -0.13 -0.11 0.01 7 1 0.21 0.15 0.07 -0.13 0.08 0.24 0.08 0.07 0.01 8 1 0.21 -0.15 0.07 0.13 0.08 -0.24 0.08 -0.07 0.01 9 6 0.03 0.04 -0.11 0.03 -0.19 -0.08 0.10 -0.07 0.01 10 1 -0.15 -0.07 -0.05 0.11 -0.23 -0.07 -0.09 0.06 -0.02 11 6 0.03 -0.04 -0.11 -0.03 -0.19 0.08 0.10 0.07 0.01 12 1 -0.15 0.07 -0.05 -0.11 -0.23 0.07 -0.09 -0.06 -0.02 13 6 0.16 0.08 -0.21 0.10 0.06 -0.04 0.09 -0.37 -0.11 14 6 0.16 -0.08 -0.21 -0.10 0.06 0.04 0.09 0.37 -0.11 15 8 -0.04 -0.04 0.05 0.08 -0.01 0.02 0.14 0.39 0.09 16 8 -0.04 0.04 0.05 -0.08 -0.01 -0.02 0.14 -0.39 0.09 17 8 0.16 0.00 0.18 0.00 0.15 0.00 -0.36 0.00 -0.09 18 6 -0.16 0.03 -0.08 -0.13 -0.09 -0.07 -0.08 0.02 -0.02 19 1 -0.17 -0.05 -0.16 -0.10 -0.02 0.04 -0.05 -0.01 -0.01 20 1 -0.01 -0.03 -0.08 -0.32 -0.06 -0.06 -0.06 -0.01 -0.01 21 6 -0.16 -0.03 -0.08 0.13 -0.09 0.07 -0.08 -0.02 -0.02 22 1 -0.17 0.05 -0.16 0.10 -0.02 -0.04 -0.05 0.01 -0.01 23 1 -0.01 0.03 -0.08 0.32 -0.06 0.06 -0.06 0.01 -0.01 16 17 18 A A A Frequencies -- 717.3034 771.4909 811.5321 Red. masses -- 5.3364 4.3951 1.4163 Frc consts -- 1.6177 1.5413 0.5496 IR Inten -- 16.7023 1.8318 56.2435 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.25 -0.05 -0.11 0.04 0.04 0.01 0.02 -0.01 2 6 0.06 -0.25 -0.05 0.11 0.04 -0.04 0.01 -0.02 -0.01 3 6 0.05 0.00 0.12 -0.02 -0.04 -0.05 -0.12 0.00 0.02 4 6 0.05 0.00 0.12 0.02 -0.04 0.05 -0.12 0.00 0.02 5 1 0.09 0.25 -0.11 -0.01 0.04 -0.06 0.08 0.02 -0.03 6 1 0.09 -0.25 -0.11 0.01 0.04 0.06 0.08 -0.02 -0.03 7 1 -0.33 0.20 0.00 -0.34 -0.01 -0.06 0.64 0.03 -0.05 8 1 -0.33 -0.20 0.00 0.34 -0.01 0.06 0.64 -0.03 -0.05 9 6 0.05 0.03 -0.10 0.00 0.16 0.12 0.02 0.01 -0.01 10 1 0.23 -0.11 -0.06 -0.13 0.22 0.11 0.03 -0.01 -0.01 11 6 0.05 -0.03 -0.10 0.00 0.16 -0.12 0.02 -0.01 -0.01 12 1 0.23 0.11 -0.06 0.13 0.22 -0.11 0.03 0.01 -0.01 13 6 -0.14 0.00 0.24 0.19 -0.02 -0.09 -0.02 0.00 0.02 14 6 -0.14 0.00 0.24 -0.19 -0.02 0.09 -0.02 0.00 0.02 15 8 0.02 -0.02 -0.06 -0.03 -0.11 -0.05 0.00 -0.01 -0.01 16 8 0.02 0.02 -0.06 0.03 -0.11 0.05 0.00 0.01 -0.01 17 8 -0.03 0.00 -0.14 0.00 0.08 0.00 -0.01 0.00 -0.02 18 6 -0.03 0.03 -0.03 -0.15 -0.06 -0.04 0.05 0.00 0.00 19 1 0.06 -0.02 0.07 -0.30 0.02 -0.22 0.12 0.05 0.16 20 1 -0.04 -0.05 0.00 -0.03 -0.03 -0.06 -0.10 -0.05 0.04 21 6 -0.03 -0.03 -0.03 0.15 -0.06 0.04 0.05 0.00 0.00 22 1 0.06 0.02 0.07 0.30 0.02 0.22 0.12 -0.05 0.16 23 1 -0.04 0.05 0.00 0.03 -0.03 0.06 -0.10 0.05 0.04 19 20 21 A A A Frequencies -- 863.6192 918.0189 925.6936 Red. masses -- 1.5526 1.8629 2.3548 Frc consts -- 0.6823 0.9250 1.1889 IR Inten -- 9.4461 1.3457 14.1466 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.00 0.10 -0.02 0.04 0.07 -0.05 2 6 0.01 -0.02 -0.02 0.00 0.10 0.02 0.04 -0.07 -0.05 3 6 0.04 0.00 0.02 0.03 -0.02 0.03 0.00 0.01 -0.03 4 6 0.04 0.00 0.02 -0.03 -0.02 -0.03 0.00 -0.01 -0.03 5 1 -0.03 0.02 -0.04 -0.02 0.09 -0.09 0.21 0.06 -0.38 6 1 -0.03 -0.02 -0.04 0.02 0.09 0.09 0.21 -0.06 -0.38 7 1 -0.15 0.05 0.00 -0.14 -0.22 0.18 0.03 0.13 -0.12 8 1 -0.15 -0.05 0.00 0.14 -0.22 -0.18 0.03 -0.13 -0.12 9 6 -0.01 0.01 0.09 -0.01 -0.01 0.12 0.05 0.08 0.15 10 1 -0.08 0.07 0.07 -0.09 -0.40 0.28 0.05 0.21 0.10 11 6 -0.01 -0.01 0.09 0.01 -0.01 -0.12 0.05 -0.08 0.15 12 1 -0.08 -0.07 0.07 0.09 -0.40 -0.28 0.05 -0.21 0.10 13 6 0.00 0.01 -0.05 -0.01 0.01 -0.08 -0.01 0.02 -0.07 14 6 0.00 -0.01 -0.05 0.01 0.01 0.08 -0.01 -0.02 -0.07 15 8 -0.01 -0.02 0.00 0.01 0.03 -0.01 -0.03 -0.05 0.00 16 8 -0.01 0.02 0.00 -0.01 0.03 0.01 -0.03 0.05 0.00 17 8 -0.03 0.00 0.01 0.00 -0.06 0.00 -0.09 0.00 -0.01 18 6 0.03 0.01 -0.09 0.04 -0.02 -0.02 -0.02 0.01 0.06 19 1 0.21 0.20 0.37 0.20 -0.16 0.15 -0.05 -0.21 -0.17 20 1 -0.40 -0.22 0.05 -0.05 -0.10 0.02 0.23 0.18 -0.04 21 6 0.03 -0.01 -0.09 -0.04 -0.02 0.02 -0.02 -0.01 0.06 22 1 0.21 -0.20 0.37 -0.20 -0.16 -0.15 -0.05 0.21 -0.17 23 1 -0.40 0.22 0.05 0.05 -0.10 -0.02 0.23 -0.18 -0.04 22 23 24 A A A Frequencies -- 958.8873 962.6456 981.4643 Red. masses -- 1.6376 1.7190 1.7992 Frc consts -- 0.8871 0.9385 1.0211 IR Inten -- 3.6321 2.5795 0.1512 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.02 -0.04 0.12 0.01 0.03 -0.04 0.00 2 6 0.06 0.02 0.02 0.04 0.12 -0.01 -0.03 -0.04 0.00 3 6 0.01 -0.01 0.00 -0.05 -0.04 0.00 -0.15 0.01 0.05 4 6 0.01 0.01 0.00 0.05 -0.04 0.00 0.15 0.01 -0.05 5 1 0.59 -0.01 0.22 -0.21 0.12 -0.01 0.17 -0.04 0.02 6 1 0.59 0.01 0.22 0.21 0.12 0.01 -0.17 -0.04 -0.02 7 1 0.05 -0.10 0.06 0.24 -0.21 0.10 0.59 -0.01 0.02 8 1 0.05 0.10 0.06 -0.24 -0.21 -0.10 -0.59 -0.01 -0.02 9 6 -0.01 0.04 0.00 -0.01 -0.03 -0.06 0.00 0.02 0.07 10 1 -0.10 0.05 0.00 0.00 -0.03 -0.07 -0.05 -0.13 0.14 11 6 -0.01 -0.04 0.00 0.01 -0.03 0.06 0.00 0.02 -0.07 12 1 -0.10 -0.05 0.00 0.00 -0.03 0.07 0.05 -0.13 -0.14 13 6 0.00 -0.01 0.02 0.00 0.00 0.02 0.00 0.00 -0.03 14 6 0.00 0.01 0.02 0.00 0.00 -0.02 0.00 0.00 0.03 15 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 17 8 0.00 0.00 -0.01 0.00 0.04 0.00 0.00 -0.03 0.00 18 6 -0.09 -0.10 -0.05 -0.01 -0.02 0.07 -0.05 0.00 -0.01 19 1 -0.08 -0.11 -0.04 -0.15 -0.08 -0.19 -0.12 0.09 -0.08 20 1 -0.11 -0.11 -0.04 0.40 -0.24 0.11 -0.06 0.11 -0.05 21 6 -0.09 0.10 -0.05 0.01 -0.02 -0.07 0.05 0.00 0.01 22 1 -0.08 0.11 -0.04 0.15 -0.08 0.19 0.12 0.09 0.08 23 1 -0.11 0.11 -0.04 -0.40 -0.24 -0.11 0.06 0.11 0.05 25 26 27 A A A Frequencies -- 994.6197 1013.0903 1021.0869 Red. masses -- 2.3177 1.6537 1.2945 Frc consts -- 1.3509 1.0000 0.7952 IR Inten -- 0.2320 8.3887 0.0275 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.11 0.01 0.03 0.04 -0.01 0.06 0.03 0.02 2 6 0.01 -0.11 -0.01 -0.03 0.04 0.01 -0.06 0.03 -0.02 3 6 0.06 0.06 0.13 0.02 -0.02 -0.06 0.04 -0.02 0.02 4 6 -0.06 0.06 -0.13 -0.02 -0.02 0.06 -0.04 -0.02 -0.02 5 1 -0.01 -0.12 0.03 0.19 0.04 -0.11 0.48 0.04 0.19 6 1 0.01 -0.12 -0.03 -0.19 0.04 0.11 -0.48 0.04 -0.19 7 1 -0.16 -0.09 0.25 -0.09 0.11 -0.14 -0.14 -0.16 0.13 8 1 0.16 -0.09 -0.25 0.09 0.11 0.14 0.14 -0.16 -0.13 9 6 0.02 0.04 0.07 0.09 -0.02 -0.02 -0.03 -0.03 -0.03 10 1 0.19 0.07 0.05 0.49 -0.23 0.03 -0.29 -0.12 0.02 11 6 -0.02 0.04 -0.07 -0.09 -0.02 0.02 0.03 -0.03 0.03 12 1 -0.19 0.07 -0.05 -0.49 -0.23 -0.03 0.29 -0.12 -0.02 13 6 0.00 0.01 -0.03 -0.02 0.02 -0.03 0.00 0.00 0.03 14 6 0.00 0.01 0.03 0.02 0.02 0.03 0.00 0.00 -0.03 15 8 0.00 0.01 0.00 0.01 0.03 0.00 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 17 8 0.00 -0.05 0.00 0.00 -0.09 0.00 0.00 0.03 0.00 18 6 0.03 0.03 0.10 -0.07 -0.01 0.00 -0.04 0.01 0.01 19 1 -0.19 0.17 -0.16 -0.22 0.13 -0.14 -0.15 0.10 -0.12 20 1 0.42 -0.09 0.11 0.03 -0.02 -0.01 0.02 0.10 -0.03 21 6 -0.03 0.03 -0.10 0.07 -0.01 0.00 0.04 0.01 -0.01 22 1 0.19 0.17 0.16 0.22 0.13 0.14 0.15 0.10 0.12 23 1 -0.42 -0.09 -0.11 -0.03 -0.02 0.01 -0.02 0.10 0.03 28 29 30 A A A Frequencies -- 1027.5477 1050.7447 1066.1622 Red. masses -- 1.6914 1.6779 1.1518 Frc consts -- 1.0522 1.0914 0.7714 IR Inten -- 4.5362 0.7202 2.9684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 -0.01 -0.11 -0.01 0.01 -0.02 -0.03 2 6 0.00 -0.01 0.02 -0.01 0.11 -0.01 -0.01 -0.02 0.03 3 6 0.00 -0.02 -0.02 0.01 0.02 0.12 0.01 0.03 -0.01 4 6 0.00 0.02 -0.02 0.01 -0.02 0.12 -0.01 0.03 0.01 5 1 -0.12 0.02 0.39 0.02 -0.13 -0.50 0.10 -0.04 -0.59 6 1 -0.12 -0.02 0.39 0.02 0.13 -0.50 -0.10 -0.04 0.59 7 1 0.01 -0.17 0.09 0.01 -0.09 0.21 -0.03 0.18 -0.10 8 1 0.01 0.17 0.09 0.01 0.09 0.21 0.03 0.18 0.10 9 6 0.12 -0.05 0.03 0.03 0.00 -0.03 -0.03 -0.02 0.00 10 1 0.49 -0.15 0.05 0.32 0.09 -0.10 -0.21 -0.10 0.04 11 6 0.12 0.05 0.03 0.03 0.00 -0.03 0.03 -0.02 0.00 12 1 0.49 0.15 0.05 0.32 -0.09 -0.10 0.21 -0.10 -0.04 13 6 -0.01 0.03 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 14 6 -0.01 -0.03 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 15 8 -0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 -0.03 0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 -0.08 0.00 -0.02 -0.02 0.00 -0.01 0.00 0.02 0.00 18 6 -0.04 -0.02 0.00 -0.03 -0.02 -0.03 -0.01 0.00 0.05 19 1 -0.03 -0.01 0.02 -0.08 0.06 -0.04 -0.03 -0.12 -0.08 20 1 -0.01 -0.06 0.02 -0.12 0.00 -0.03 0.11 0.07 0.01 21 6 -0.04 0.02 0.00 -0.03 0.02 -0.03 0.01 0.00 -0.05 22 1 -0.03 0.01 0.02 -0.08 -0.06 -0.04 0.03 -0.12 0.08 23 1 -0.01 0.06 0.02 -0.12 0.00 -0.03 -0.11 0.07 -0.01 31 32 33 A A A Frequencies -- 1082.6677 1101.4226 1114.2213 Red. masses -- 1.1691 1.2627 1.1702 Frc consts -- 0.8074 0.9025 0.8560 IR Inten -- 0.6532 0.2462 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 -0.01 0.00 0.01 -0.03 0.00 0.00 2 6 -0.01 0.04 -0.01 0.01 0.00 -0.01 -0.03 0.00 0.00 3 6 0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.03 -0.05 0.09 -0.02 0.01 0.13 -0.05 0.01 0.20 6 1 0.03 0.05 0.09 0.02 0.01 -0.13 -0.05 -0.01 0.20 7 1 -0.03 0.58 -0.34 0.00 -0.06 0.04 -0.02 0.05 -0.04 8 1 -0.03 -0.58 -0.34 0.00 -0.06 -0.04 -0.02 -0.05 -0.04 9 6 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 0.07 -0.02 10 1 0.15 -0.08 0.01 0.13 0.03 -0.02 0.18 0.53 -0.23 11 6 -0.01 0.04 0.00 -0.01 0.00 0.00 0.00 -0.07 -0.02 12 1 0.15 0.08 0.01 -0.13 0.03 0.02 0.18 -0.53 -0.23 13 6 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 14 6 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 18 6 0.00 -0.05 0.00 -0.05 0.00 0.09 0.02 0.00 0.01 19 1 0.00 -0.06 0.00 0.10 -0.46 -0.01 -0.08 0.17 0.00 20 1 -0.01 -0.02 -0.01 -0.03 0.47 -0.08 0.10 -0.16 0.07 21 6 0.00 0.05 0.00 0.05 0.00 -0.09 0.02 0.00 0.01 22 1 0.00 0.06 0.00 -0.10 -0.46 0.01 -0.08 -0.17 0.00 23 1 -0.01 0.02 -0.01 0.03 0.47 0.08 0.10 0.16 0.07 34 35 36 A A A Frequencies -- 1126.5647 1152.3421 1176.2498 Red. masses -- 1.0582 1.4480 1.6310 Frc consts -- 0.7913 1.1329 1.3295 IR Inten -- 0.4562 0.0545 0.4600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 0.03 -0.03 0.01 -0.09 0.03 -0.02 2 6 -0.02 -0.02 0.02 0.03 0.03 0.01 -0.09 -0.03 -0.02 3 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 4 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.01 0.01 -0.01 5 1 0.13 0.01 -0.18 0.21 -0.02 0.13 0.37 0.04 0.04 6 1 0.13 -0.01 -0.18 0.21 0.02 0.13 0.37 -0.04 0.04 7 1 -0.01 0.01 -0.04 0.02 0.10 -0.07 -0.05 -0.09 0.05 8 1 -0.01 -0.01 -0.04 0.02 -0.10 -0.07 -0.05 0.09 0.05 9 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.10 0.04 0.00 10 1 0.02 -0.23 0.10 -0.04 0.00 0.01 0.46 -0.19 0.05 11 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.10 -0.04 0.00 12 1 0.02 0.23 0.10 -0.04 0.00 0.01 0.46 0.19 0.05 13 6 0.01 0.00 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.03 14 6 0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.03 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.03 0.01 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.03 0.01 17 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.02 18 6 0.00 -0.01 0.01 -0.01 0.13 0.00 0.05 0.03 0.01 19 1 -0.19 0.33 -0.04 -0.25 0.42 -0.16 0.14 -0.02 0.11 20 1 0.21 -0.40 0.16 -0.22 0.29 -0.05 0.00 0.18 -0.05 21 6 0.00 0.01 0.01 -0.01 -0.13 0.00 0.05 -0.03 0.01 22 1 -0.19 -0.33 -0.04 -0.25 -0.42 -0.16 0.14 0.02 0.11 23 1 0.21 0.40 0.16 -0.22 -0.29 -0.05 0.00 -0.18 -0.05 37 38 39 A A A Frequencies -- 1190.2212 1205.7501 1236.0694 Red. masses -- 1.5452 1.3846 1.8889 Frc consts -- 1.2897 1.1860 1.7004 IR Inten -- 18.1574 3.0173 80.6562 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.00 -0.02 -0.01 -0.06 -0.01 0.03 -0.05 2 6 -0.10 0.00 0.00 0.02 -0.01 0.06 0.01 0.03 0.05 3 6 0.03 0.00 0.01 0.00 -0.05 0.05 0.00 -0.04 0.03 4 6 -0.03 0.00 -0.01 0.00 -0.05 -0.05 0.00 -0.04 -0.03 5 1 -0.51 0.00 0.04 0.00 0.00 0.30 0.17 0.04 0.11 6 1 0.51 0.00 -0.04 0.00 0.00 -0.30 -0.17 0.04 -0.11 7 1 -0.04 0.02 -0.01 -0.02 0.38 -0.25 0.00 0.23 -0.15 8 1 0.04 0.02 0.01 0.02 0.38 0.25 0.00 0.23 0.15 9 6 0.07 0.03 -0.01 -0.02 0.06 -0.04 0.05 -0.08 0.07 10 1 -0.35 -0.09 0.07 -0.05 -0.35 0.13 -0.24 0.42 -0.10 11 6 -0.07 0.03 0.01 0.02 0.06 0.04 -0.05 -0.08 -0.07 12 1 0.35 -0.09 -0.07 0.05 -0.35 -0.13 0.24 0.42 0.10 13 6 0.01 0.03 0.03 0.00 -0.01 0.00 0.05 0.06 0.02 14 6 -0.01 0.03 -0.03 0.00 -0.01 0.00 -0.05 0.06 -0.02 15 8 0.00 0.01 0.00 -0.01 -0.02 0.00 0.02 0.03 0.01 16 8 0.00 0.01 0.00 0.01 -0.02 0.00 -0.02 0.03 -0.01 17 8 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 -0.12 0.00 18 6 -0.03 -0.03 0.01 0.00 0.02 0.02 -0.03 0.04 0.00 19 1 -0.17 0.09 -0.13 0.05 -0.10 0.00 0.05 -0.19 -0.03 20 1 -0.10 0.11 -0.04 0.12 -0.10 0.05 0.10 -0.21 0.08 21 6 0.03 -0.03 -0.01 0.00 0.02 -0.02 0.03 0.04 0.00 22 1 0.17 0.09 0.13 -0.05 -0.10 0.00 -0.05 -0.19 0.03 23 1 0.10 0.11 0.04 -0.12 -0.10 -0.05 -0.10 -0.21 -0.08 40 41 42 A A A Frequencies -- 1285.7006 1290.5366 1297.0482 Red. masses -- 4.3013 2.4155 1.3863 Frc consts -- 4.1892 2.3703 1.3741 IR Inten -- 153.3255 3.9307 41.7546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.07 0.07 0.18 0.01 0.02 -0.05 0.04 -0.03 2 6 0.13 -0.07 -0.07 0.18 -0.01 0.02 0.05 0.04 0.03 3 6 -0.02 0.05 -0.04 -0.02 0.00 -0.02 -0.01 -0.02 0.01 4 6 0.02 0.05 0.04 -0.02 0.00 -0.02 0.01 -0.02 -0.01 5 1 0.17 -0.08 -0.11 -0.43 0.01 0.02 0.03 0.04 0.02 6 1 -0.17 -0.08 0.11 -0.43 -0.01 0.02 -0.03 0.04 -0.02 7 1 0.05 -0.27 0.17 0.07 0.01 -0.03 0.01 0.09 -0.07 8 1 -0.05 -0.27 -0.17 0.07 -0.01 -0.03 -0.01 0.09 0.07 9 6 0.01 0.08 -0.15 -0.13 0.11 0.01 -0.01 -0.02 0.00 10 1 -0.12 -0.36 0.04 0.32 -0.19 0.10 -0.05 0.04 -0.01 11 6 -0.01 0.08 0.15 -0.13 -0.11 0.01 0.01 -0.02 0.00 12 1 0.12 -0.36 -0.04 0.32 0.19 0.10 0.05 0.04 0.01 13 6 0.16 0.14 0.09 0.00 -0.02 -0.02 0.03 0.02 0.01 14 6 -0.16 0.14 -0.09 0.00 0.02 -0.02 -0.03 0.02 -0.01 15 8 0.00 0.00 0.00 0.02 0.02 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.02 -0.02 0.01 0.00 0.00 0.00 17 8 0.00 -0.22 0.00 0.02 0.00 0.01 0.00 -0.04 0.00 18 6 0.02 0.04 -0.03 -0.03 0.00 -0.01 0.04 -0.09 0.02 19 1 0.17 -0.14 0.09 -0.14 -0.02 -0.19 0.01 0.38 0.29 20 1 -0.02 -0.11 0.03 -0.18 -0.05 0.02 0.27 0.36 -0.16 21 6 -0.02 0.04 0.03 -0.03 0.00 -0.01 -0.04 -0.09 -0.02 22 1 -0.17 -0.14 -0.09 -0.14 0.02 -0.19 -0.01 0.38 -0.29 23 1 0.02 -0.11 -0.03 -0.18 0.05 0.02 -0.27 0.36 0.16 43 44 45 A A A Frequencies -- 1300.7324 1318.7263 1352.7343 Red. masses -- 3.2425 2.4760 1.8324 Frc consts -- 3.2323 2.5370 1.9755 IR Inten -- 4.8111 5.4012 28.9040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.02 0.03 0.00 -0.07 0.11 -0.02 0.04 -0.02 2 6 -0.12 0.02 0.03 0.00 0.07 0.11 0.02 0.04 0.02 3 6 0.02 0.00 -0.01 0.00 0.01 -0.03 0.00 -0.02 0.02 4 6 0.02 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.02 -0.02 5 1 -0.13 -0.01 0.04 -0.01 -0.08 -0.02 0.02 0.04 0.02 6 1 -0.13 0.01 0.04 -0.01 0.08 -0.02 -0.02 0.04 -0.02 7 1 -0.07 0.03 -0.02 -0.01 0.11 -0.09 0.00 0.10 -0.06 8 1 -0.07 -0.03 -0.02 -0.01 -0.11 -0.09 0.00 0.10 0.06 9 6 0.10 0.21 -0.04 0.04 0.13 -0.05 -0.08 -0.02 0.01 10 1 -0.18 -0.26 0.18 -0.02 -0.12 0.06 0.13 0.03 -0.03 11 6 0.10 -0.21 -0.04 0.04 -0.13 -0.05 0.08 -0.02 -0.01 12 1 -0.18 0.26 0.18 -0.02 0.12 0.06 -0.13 0.03 0.03 13 6 0.03 0.02 0.02 0.02 0.01 0.02 0.05 0.03 0.01 14 6 0.03 -0.02 0.02 0.02 -0.01 0.02 -0.05 0.03 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.07 0.00 -0.03 -0.04 0.00 -0.02 0.00 -0.04 0.00 18 6 0.09 -0.12 0.03 -0.09 0.11 -0.06 0.13 -0.03 0.06 19 1 -0.13 0.03 -0.20 0.30 -0.10 0.39 -0.21 0.06 -0.39 20 1 -0.40 0.15 -0.04 0.37 0.00 -0.05 -0.47 0.06 0.07 21 6 0.09 0.12 0.03 -0.09 -0.11 -0.06 -0.13 -0.03 -0.06 22 1 -0.13 -0.03 -0.20 0.30 0.10 0.39 0.21 0.06 0.39 23 1 -0.40 -0.15 -0.04 0.37 0.00 -0.05 0.47 0.06 -0.07 46 47 48 A A A Frequencies -- 1360.3820 1386.7420 1396.7267 Red. masses -- 2.3757 4.4897 1.5764 Frc consts -- 2.5903 5.0870 1.8119 IR Inten -- 9.1336 56.5553 7.2243 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.20 -0.19 0.00 0.03 -0.02 -0.03 -0.05 2 6 -0.02 -0.05 0.20 0.19 0.00 -0.03 -0.02 0.03 -0.05 3 6 0.00 -0.01 -0.10 -0.02 0.00 0.01 0.00 0.01 0.03 4 6 0.00 0.01 -0.10 0.02 0.00 -0.01 0.00 -0.01 0.03 5 1 0.08 0.03 -0.32 0.26 0.00 -0.02 0.09 -0.03 0.11 6 1 0.08 -0.03 -0.32 -0.26 0.00 0.02 0.09 0.03 0.11 7 1 -0.02 0.04 -0.15 0.02 0.00 0.00 0.00 0.00 0.04 8 1 -0.02 -0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.04 9 6 0.02 -0.06 -0.02 0.29 0.02 -0.02 -0.01 0.01 0.00 10 1 0.15 0.16 -0.12 -0.40 -0.03 0.06 -0.04 -0.01 0.01 11 6 0.02 0.06 -0.02 -0.29 0.02 0.02 -0.01 -0.01 0.00 12 1 0.15 -0.16 -0.12 0.40 -0.03 -0.06 -0.04 0.01 0.01 13 6 -0.02 -0.01 0.00 -0.11 -0.08 -0.02 0.05 0.03 0.02 14 6 -0.02 0.01 0.00 0.11 -0.08 0.02 0.05 -0.03 0.02 15 8 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 17 8 0.02 0.00 0.01 0.00 0.08 0.00 -0.05 0.00 -0.02 18 6 0.02 0.02 -0.01 0.11 -0.03 0.04 0.02 0.12 0.01 19 1 0.03 -0.23 -0.17 -0.06 0.04 -0.16 0.05 -0.37 -0.28 20 1 -0.39 -0.06 0.05 -0.27 0.07 0.03 -0.16 -0.39 0.22 21 6 0.02 -0.02 -0.01 -0.11 -0.03 -0.04 0.02 -0.12 0.01 22 1 0.03 0.23 -0.17 0.06 0.04 0.16 0.05 0.37 -0.28 23 1 -0.39 0.06 0.05 0.27 0.07 -0.03 -0.16 0.39 0.22 49 50 51 A A A Frequencies -- 1408.4868 1421.3787 1828.0759 Red. masses -- 6.8954 4.6949 7.8089 Frc consts -- 8.0596 5.5885 15.3756 IR Inten -- 149.4667 5.5051 0.6182 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.05 0.02 0.07 0.29 0.00 0.05 0.02 2 6 0.03 -0.06 0.05 -0.02 0.07 -0.29 0.00 -0.05 0.02 3 6 -0.01 -0.01 -0.03 0.02 -0.10 0.25 -0.01 0.55 -0.07 4 6 -0.01 0.01 -0.03 -0.02 -0.10 -0.25 -0.01 -0.55 -0.07 5 1 -0.05 0.05 -0.14 -0.02 0.06 -0.32 0.01 0.06 0.13 6 1 -0.05 -0.05 -0.14 0.02 0.06 0.32 0.01 -0.06 0.13 7 1 0.01 -0.02 -0.03 -0.01 0.38 -0.08 0.03 0.09 0.40 8 1 0.01 0.02 -0.03 0.01 0.38 0.08 0.03 -0.09 0.40 9 6 -0.14 -0.08 -0.03 0.01 0.00 -0.05 -0.01 -0.01 0.00 10 1 0.06 0.21 -0.16 0.16 0.03 -0.07 0.02 0.01 -0.01 11 6 -0.14 0.08 -0.03 -0.01 0.00 0.05 -0.01 0.01 0.00 12 1 0.06 -0.21 -0.16 -0.16 0.03 0.07 0.02 -0.01 -0.01 13 6 0.33 0.21 0.13 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.33 -0.21 0.13 0.00 0.00 -0.01 0.00 0.00 0.00 15 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.27 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.08 -0.01 -0.03 0.00 -0.05 0.01 -0.01 0.00 19 1 -0.04 0.22 0.14 0.08 -0.03 0.12 0.00 0.01 0.00 20 1 0.06 0.24 -0.13 -0.11 0.05 -0.06 -0.02 0.02 -0.01 21 6 0.00 0.08 -0.01 0.03 0.00 0.05 0.01 0.01 0.00 22 1 -0.04 -0.22 0.14 -0.08 -0.03 -0.12 0.00 -0.01 0.00 23 1 0.06 -0.24 -0.13 0.11 0.05 0.06 -0.02 -0.02 -0.01 52 53 54 A A A Frequencies -- 2024.2220 2106.1641 2801.9581 Red. masses -- 13.1815 12.9852 1.0874 Frc consts -- 31.8223 33.9378 5.0301 IR Inten -- 582.5836 107.4539 9.8995 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 -0.04 0.02 0.05 -0.01 0.02 -0.01 -0.02 -0.06 10 1 -0.02 0.04 -0.03 -0.03 0.05 0.00 0.06 0.26 0.65 11 6 -0.03 -0.04 -0.02 0.05 0.01 0.02 0.01 -0.02 0.06 12 1 0.02 0.04 0.03 -0.03 -0.05 0.00 -0.06 0.26 -0.65 13 6 -0.30 0.48 -0.13 -0.26 0.53 -0.11 0.00 0.00 0.00 14 6 0.30 0.48 0.13 -0.26 -0.53 -0.11 0.00 0.00 0.00 15 8 -0.18 -0.34 -0.07 0.16 0.32 0.07 0.00 0.00 0.00 16 8 0.18 -0.34 0.07 0.16 -0.32 0.07 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 55 56 57 A A A Frequencies -- 2814.0294 2831.4314 2832.7828 Red. masses -- 1.0840 1.0883 1.0896 Frc consts -- 5.0577 5.1407 5.1514 IR Inten -- 45.3290 35.0114 0.2781 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 2 6 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.06 0.00 0.00 0.70 -0.03 0.00 0.70 -0.03 6 1 0.00 0.06 0.00 0.00 0.70 0.03 0.00 -0.70 -0.03 7 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 9 6 -0.01 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.06 0.28 0.64 0.00 0.00 0.01 0.00 0.02 0.05 11 6 -0.01 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 -0.28 0.64 0.00 0.00 -0.01 0.00 -0.02 0.05 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 58 59 60 A A A Frequencies -- 2896.0968 2914.0772 2922.7794 Red. masses -- 1.1019 1.0936 1.0656 Frc consts -- 5.4453 5.4715 5.3632 IR Inten -- 0.0168 7.5100 3.7349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.02 0.01 0.06 0.01 -0.01 -0.06 0.04 0.03 0.00 19 1 0.26 0.12 -0.15 -0.18 -0.09 0.10 -0.49 -0.21 0.32 20 1 -0.06 -0.22 -0.58 0.06 0.25 0.61 -0.01 -0.11 -0.31 21 6 0.02 0.01 -0.06 0.01 0.01 -0.06 -0.04 0.03 0.00 22 1 -0.26 0.12 0.15 -0.18 0.09 0.10 0.49 -0.21 -0.32 23 1 0.06 -0.22 0.58 0.06 -0.25 0.61 0.01 -0.11 0.31 61 62 63 A A A Frequencies -- 2933.4836 3009.9647 3026.2114 Red. masses -- 1.0672 1.0882 1.1117 Frc consts -- 5.4110 5.8087 5.9986 IR Inten -- 12.6043 43.6526 54.1726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.05 -0.05 4 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.05 -0.05 5 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 6 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 1 0.00 0.00 0.00 0.04 0.40 0.58 0.04 0.40 0.58 8 1 0.00 0.00 0.00 -0.04 0.40 -0.58 0.04 -0.40 0.58 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.04 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.52 0.24 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.08 0.23 0.00 0.00 0.00 0.00 0.00 -0.01 21 6 -0.04 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.52 -0.24 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.08 0.23 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1364.610342042.671452715.56011 X 0.99996 0.00000 0.00913 Y 0.00000 1.00000 0.00000 Z -0.00913 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06347 0.04240 0.03190 Rotational constants (GHZ): 1.32253 0.88352 0.66459 Zero-point vibrational energy 480133.8 (Joules/Mol) 114.75473 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.23 221.96 252.88 289.64 389.08 (Kelvin) 471.29 536.47 584.11 635.95 704.15 816.73 880.26 911.82 930.26 961.56 1032.04 1110.00 1167.61 1242.55 1320.82 1331.87 1379.62 1385.03 1412.11 1431.03 1457.61 1469.11 1478.41 1511.79 1533.97 1557.72 1584.70 1603.11 1620.87 1657.96 1692.36 1712.46 1734.80 1778.43 1849.83 1856.79 1866.16 1871.46 1897.35 1946.28 1957.28 1995.21 2009.58 2026.50 2045.04 2630.19 2912.40 3030.30 4031.39 4048.76 4073.79 4075.74 4166.83 4192.70 4205.22 4220.62 4330.66 4354.04 Zero-point correction= 0.182873 (Hartree/Particle) Thermal correction to Energy= 0.192053 Thermal correction to Enthalpy= 0.192997 Thermal correction to Gibbs Free Energy= 0.148291 Sum of electronic and zero-point Energies= 0.003301 Sum of electronic and thermal Energies= 0.012481 Sum of electronic and thermal Enthalpies= 0.013425 Sum of electronic and thermal Free Energies= -0.031281 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.515 37.970 94.092 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.405 Vibrational 118.738 32.009 22.249 Vibration 1 0.599 1.966 4.030 Vibration 2 0.620 1.898 2.619 Vibration 3 0.628 1.872 2.373 Vibration 4 0.638 1.838 2.121 Vibration 5 0.674 1.728 1.593 Vibration 6 0.711 1.620 1.272 Vibration 7 0.744 1.528 1.068 Vibration 8 0.771 1.457 0.941 Vibration 9 0.802 1.379 0.820 Vibration 10 0.845 1.274 0.685 Vibration 11 0.924 1.101 0.509 Vibration 12 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.617904D-68 -68.209079 -157.057208 Total V=0 0.806540D+16 15.906626 36.626360 Vib (Bot) 0.671778D-82 -82.172774 -189.209805 Vib (Bot) 1 0.276559D+01 0.441788 1.017255 Vib (Bot) 2 0.131276D+01 0.118185 0.272131 Vib (Bot) 3 0.114440D+01 0.058578 0.134881 Vib (Bot) 4 0.989976D+00 -0.004375 -0.010074 Vib (Bot) 5 0.714502D+00 -0.145997 -0.336170 Vib (Bot) 6 0.571266D+00 -0.243161 -0.559900 Vib (Bot) 7 0.487309D+00 -0.312195 -0.718856 Vib (Bot) 8 0.437098D+00 -0.359421 -0.827598 Vib (Bot) 9 0.390478D+00 -0.408404 -0.940384 Vib (Bot) 10 0.338961D+00 -0.469850 -1.081869 Vib (Bot) 11 0.271751D+00 -0.565828 -1.302868 Vib (Bot) 12 0.241093D+00 -0.617816 -1.422574 Vib (V=0) 0.876861D+02 1.942931 4.473763 Vib (V=0) 1 0.331043D+01 0.519884 1.197077 Vib (V=0) 2 0.190475D+01 0.279839 0.644353 Vib (V=0) 3 0.174886D+01 0.242755 0.558964 Vib (V=0) 4 0.160908D+01 0.206577 0.475661 Vib (V=0) 5 0.137207D+01 0.137378 0.316323 Vib (V=0) 6 0.125917D+01 0.100086 0.230456 Vib (V=0) 7 0.119819D+01 0.078526 0.180813 Vib (V=0) 8 0.116412D+01 0.065997 0.151965 Vib (V=0) 9 0.113441D+01 0.054769 0.126110 Vib (V=0) 10 0.110407D+01 0.042995 0.098999 Vib (V=0) 11 0.106908D+01 0.029009 0.066796 Vib (V=0) 12 0.105509D+01 0.023290 0.053627 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.984872D+06 5.993380 13.800267 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035909 -0.000009805 0.000035524 2 6 0.000035893 0.000009800 0.000035526 3 6 -0.000007924 0.000032388 -0.000041490 4 6 -0.000007953 -0.000032394 -0.000041493 5 1 -0.000014925 -0.000014258 -0.000005960 6 1 -0.000014926 0.000014257 -0.000005956 7 1 0.000000611 0.000011354 0.000002092 8 1 0.000000614 -0.000011353 0.000002094 9 6 -0.000012829 0.000007072 0.000015857 10 1 -0.000000670 0.000014046 -0.000000954 11 6 -0.000012856 -0.000007071 0.000015809 12 1 -0.000000666 -0.000014045 -0.000000956 13 6 0.000009721 0.000016798 -0.000003046 14 6 0.000009777 -0.000016789 -0.000002915 15 8 0.000016844 0.000035436 -0.000012164 16 8 0.000016864 -0.000035440 -0.000012117 17 8 -0.000033490 -0.000000001 0.000018798 18 6 0.000004788 -0.000037831 -0.000007569 19 1 -0.000007712 -0.000008783 0.000006211 20 1 -0.000007078 -0.000007975 0.000002034 21 6 0.000004792 0.000037837 -0.000007572 22 1 -0.000007714 0.000008783 0.000006214 23 1 -0.000007073 0.000007974 0.000002033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041493 RMS 0.000018142 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054470 RMS 0.000010543 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 --- 0.00282 0.00598 0.00741 0.01051 0.01338 Eigenvalues --- 0.01550 0.02131 0.02418 0.02625 0.02712 Eigenvalues --- 0.03246 0.03294 0.03474 0.03516 0.03808 Eigenvalues --- 0.03920 0.04086 0.04151 0.04239 0.04306 Eigenvalues --- 0.04829 0.05497 0.05954 0.06236 0.06950 Eigenvalues --- 0.07650 0.07848 0.07928 0.08616 0.09325 Eigenvalues --- 0.09557 0.10516 0.11736 0.13391 0.16028 Eigenvalues --- 0.16126 0.18405 0.20238 0.24632 0.27040 Eigenvalues --- 0.27495 0.27555 0.28219 0.28488 0.28525 Eigenvalues --- 0.29181 0.29478 0.29698 0.29788 0.30735 Eigenvalues --- 0.31545 0.31805 0.31814 0.33058 0.34090 Eigenvalues --- 0.35538 0.36505 0.37429 0.46670 0.51216 Eigenvalues --- 0.67408 1.09002 1.10488 Angle between quadratic step and forces= 65.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007950 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83666 -0.00004 0.00000 -0.00011 -0.00011 2.83655 R2 2.11787 -0.00001 0.00000 -0.00005 -0.00005 2.11782 R3 2.90376 -0.00001 0.00000 0.00004 0.00004 2.90380 R4 2.90652 -0.00001 0.00000 -0.00002 -0.00002 2.90651 R5 2.83666 -0.00004 0.00000 -0.00011 -0.00011 2.83655 R6 2.11787 -0.00001 0.00000 -0.00005 -0.00005 2.11782 R7 2.90376 -0.00001 0.00000 0.00004 0.00004 2.90380 R8 2.90652 -0.00001 0.00000 -0.00002 -0.00002 2.90651 R9 2.53371 -0.00005 0.00000 -0.00006 -0.00006 2.53365 R10 2.07268 0.00000 0.00000 -0.00001 -0.00001 2.07266 R11 2.07268 0.00000 0.00000 -0.00001 -0.00001 2.07266 R12 2.12446 0.00001 0.00000 0.00002 0.00002 2.12448 R13 2.92398 -0.00001 0.00000 0.00000 0.00000 2.92398 R14 2.87556 -0.00001 0.00000 -0.00004 -0.00004 2.87552 R15 2.12446 0.00001 0.00000 0.00002 0.00002 2.12448 R16 2.87556 -0.00001 0.00000 -0.00004 -0.00004 2.87552 R17 2.27963 -0.00004 0.00000 -0.00003 -0.00003 2.27960 R18 2.61061 0.00001 0.00000 0.00003 0.00003 2.61064 R19 2.27963 -0.00004 0.00000 -0.00003 -0.00003 2.27960 R20 2.61061 0.00001 0.00000 0.00003 0.00003 2.61064 R21 2.09650 -0.00001 0.00000 -0.00002 -0.00002 2.09649 R22 2.09924 -0.00001 0.00000 -0.00002 -0.00002 2.09923 R23 2.90285 -0.00005 0.00000 -0.00014 -0.00014 2.90271 R24 2.09650 -0.00001 0.00000 -0.00002 -0.00002 2.09649 R25 2.09924 -0.00001 0.00000 -0.00002 -0.00002 2.09923 A1 1.95323 0.00000 0.00000 0.00007 0.00007 1.95330 A2 1.90199 -0.00001 0.00000 -0.00007 -0.00007 1.90192 A3 1.87483 0.00000 0.00000 0.00005 0.00005 1.87489 A4 1.93182 -0.00001 0.00000 -0.00017 -0.00017 1.93165 A5 1.93897 0.00001 0.00000 0.00012 0.00012 1.93908 A6 1.85961 0.00001 0.00000 0.00001 0.00001 1.85962 A7 1.95323 0.00000 0.00000 0.00007 0.00007 1.95330 A8 1.90199 -0.00001 0.00000 -0.00007 -0.00007 1.90192 A9 1.87483 0.00000 0.00000 0.00005 0.00005 1.87489 A10 1.93182 -0.00001 0.00000 -0.00017 -0.00017 1.93165 A11 1.93897 0.00001 0.00000 0.00012 0.00012 1.93908 A12 1.85961 0.00001 0.00000 0.00001 0.00001 1.85962 A13 1.99475 0.00001 0.00000 0.00002 0.00002 1.99477 A14 2.10171 0.00001 0.00000 0.00012 0.00012 2.10183 A15 2.18671 -0.00001 0.00000 -0.00014 -0.00014 2.18658 A16 1.99475 0.00001 0.00000 0.00002 0.00002 1.99477 A17 2.10171 0.00001 0.00000 0.00012 0.00012 2.10183 A18 2.18671 -0.00001 0.00000 -0.00014 -0.00014 2.18658 A19 1.90492 0.00000 0.00000 -0.00006 -0.00006 1.90486 A20 1.91204 -0.00001 0.00000 -0.00002 -0.00002 1.91203 A21 1.96227 0.00001 0.00000 0.00002 0.00002 1.96230 A22 1.95294 0.00001 0.00000 0.00013 0.00013 1.95307 A23 1.92528 0.00000 0.00000 -0.00006 -0.00006 1.92523 A24 1.80551 0.00000 0.00000 -0.00001 -0.00001 1.80549 A25 1.91204 -0.00001 0.00000 -0.00002 -0.00002 1.91203 A26 1.90492 0.00000 0.00000 -0.00006 -0.00006 1.90486 A27 1.96227 0.00001 0.00000 0.00002 0.00002 1.96230 A28 1.95294 0.00001 0.00000 0.00013 0.00013 1.95307 A29 1.80551 0.00000 0.00000 -0.00001 -0.00001 1.80549 A30 1.92528 0.00000 0.00000 -0.00006 -0.00006 1.92523 A31 2.31463 -0.00001 0.00000 -0.00005 -0.00005 2.31459 A32 1.95199 0.00002 0.00000 0.00006 0.00006 1.95206 A33 2.01640 -0.00001 0.00000 -0.00002 -0.00002 2.01638 A34 2.31463 -0.00001 0.00000 -0.00005 -0.00005 2.31459 A35 1.95199 0.00002 0.00000 0.00006 0.00006 1.95206 A36 2.01640 -0.00001 0.00000 -0.00002 -0.00002 2.01638 A37 1.90954 -0.00003 0.00000 -0.00009 -0.00009 1.90945 A38 1.91457 0.00000 0.00000 -0.00007 -0.00007 1.91450 A39 1.91606 0.00000 0.00000 -0.00003 -0.00003 1.91603 A40 1.91556 0.00000 0.00000 0.00002 0.00002 1.91558 A41 1.83245 0.00001 0.00000 0.00013 0.00013 1.83258 A42 1.94151 -0.00001 0.00000 -0.00003 -0.00003 1.94147 A43 1.94218 0.00000 0.00000 -0.00002 -0.00002 1.94217 A44 1.91556 0.00000 0.00000 0.00002 0.00002 1.91558 A45 1.91457 0.00000 0.00000 -0.00007 -0.00007 1.91450 A46 1.91606 0.00000 0.00000 -0.00003 -0.00003 1.91603 A47 1.94151 -0.00001 0.00000 -0.00003 -0.00003 1.94147 A48 1.94218 0.00000 0.00000 -0.00002 -0.00002 1.94217 A49 1.83245 0.00001 0.00000 0.00013 0.00013 1.83258 D1 3.13858 0.00000 0.00000 -0.00015 -0.00015 3.13843 D2 -0.00862 -0.00001 0.00000 -0.00016 -0.00016 -0.00878 D3 0.99624 0.00001 0.00000 0.00007 0.00007 0.99631 D4 -2.15096 0.00001 0.00000 0.00005 0.00005 -2.15090 D5 -1.01192 0.00000 0.00000 0.00007 0.00007 -1.01185 D6 2.12407 0.00000 0.00000 0.00006 0.00006 2.12413 D7 -3.09129 0.00000 0.00000 -0.00015 -0.00015 -3.09144 D8 -0.94746 0.00000 0.00000 -0.00004 -0.00004 -0.94751 D9 1.04972 0.00000 0.00000 -0.00006 -0.00006 1.04967 D10 1.03676 0.00000 0.00000 -0.00007 -0.00007 1.03669 D11 -3.10260 0.00000 0.00000 0.00004 0.00004 -3.10256 D12 -1.10541 0.00000 0.00000 0.00002 0.00002 -1.10539 D13 -1.07331 0.00000 0.00000 -0.00012 -0.00012 -1.07343 D14 1.07051 0.00000 0.00000 -0.00001 -0.00001 1.07050 D15 3.06770 0.00000 0.00000 -0.00003 -0.00003 3.06767 D16 -1.17480 0.00000 0.00000 0.00001 0.00001 -1.17479 D17 3.10333 -0.00001 0.00000 -0.00009 -0.00009 3.10323 D18 0.96335 -0.00001 0.00000 -0.00006 -0.00006 0.96328 D19 0.96673 0.00001 0.00000 0.00020 0.00020 0.96693 D20 -1.03833 0.00000 0.00000 0.00009 0.00009 -1.03823 D21 3.10488 0.00000 0.00000 0.00012 0.00012 3.10500 D22 3.07221 0.00000 0.00000 0.00007 0.00007 3.07228 D23 1.06716 0.00000 0.00000 -0.00004 -0.00004 1.06712 D24 -1.07282 0.00000 0.00000 -0.00001 -0.00001 -1.07283 D25 -3.13858 0.00000 0.00000 0.00015 0.00015 -3.13843 D26 0.00862 0.00001 0.00000 0.00016 0.00016 0.00878 D27 -0.99624 -0.00001 0.00000 -0.00007 -0.00007 -0.99631 D28 2.15096 -0.00001 0.00000 -0.00006 -0.00006 2.15090 D29 1.01192 0.00000 0.00000 -0.00007 -0.00007 1.01185 D30 -2.12407 0.00000 0.00000 -0.00006 -0.00006 -2.12413 D31 0.94746 0.00000 0.00000 0.00004 0.00004 0.94751 D32 3.09129 0.00000 0.00000 0.00015 0.00015 3.09144 D33 -1.04973 0.00000 0.00000 0.00006 0.00006 -1.04967 D34 3.10260 0.00000 0.00000 -0.00004 -0.00004 3.10256 D35 -1.03676 0.00000 0.00000 0.00007 0.00007 -1.03669 D36 1.10541 0.00000 0.00000 -0.00002 -0.00002 1.10539 D37 -1.07051 0.00000 0.00000 0.00001 0.00001 -1.07050 D38 1.07331 0.00000 0.00000 0.00012 0.00012 1.07343 D39 -3.06770 0.00000 0.00000 0.00003 0.00003 -3.06767 D40 -0.96335 0.00001 0.00000 0.00006 0.00006 -0.96328 D41 1.17480 0.00000 0.00000 -0.00001 -0.00001 1.17479 D42 -3.10333 0.00001 0.00000 0.00009 0.00009 -3.10323 D43 -3.10488 0.00000 0.00000 -0.00012 -0.00012 -3.10500 D44 -0.96673 -0.00001 0.00000 -0.00020 -0.00020 -0.96693 D45 1.03833 0.00000 0.00000 -0.00009 -0.00009 1.03823 D46 1.07282 0.00000 0.00000 0.00001 0.00001 1.07283 D47 -3.07221 0.00000 0.00000 -0.00007 -0.00007 -3.07228 D48 -1.06716 0.00000 0.00000 0.00004 0.00004 -1.06712 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -3.13567 0.00000 0.00000 0.00001 0.00001 -3.13566 D51 3.13567 0.00000 0.00000 -0.00001 -0.00001 3.13566 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.11507 0.00000 0.00000 0.00000 0.00000 -2.11507 D55 2.09583 0.00000 0.00000 0.00001 0.00001 2.09584 D56 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.07229 0.00000 0.00000 0.00001 0.00001 -2.07228 D59 -2.09583 0.00000 0.00000 -0.00001 -0.00001 -2.09584 D60 2.07229 0.00000 0.00000 -0.00001 -0.00001 2.07228 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.08856 0.00000 0.00000 0.00024 0.00024 1.08880 D63 -2.07344 0.00000 0.00000 0.00014 0.00014 -2.07330 D64 -1.04211 0.00001 0.00000 0.00033 0.00033 -1.04178 D65 2.07907 0.00000 0.00000 0.00024 0.00024 2.07931 D66 -3.13344 0.00000 0.00000 0.00022 0.00022 -3.13322 D67 -0.01226 0.00000 0.00000 0.00013 0.00013 -0.01214 D68 -1.08856 0.00000 0.00000 -0.00024 -0.00024 -1.08880 D69 2.07344 0.00000 0.00000 -0.00014 -0.00014 2.07330 D70 3.13344 0.00000 0.00000 -0.00022 -0.00022 3.13322 D71 0.01226 0.00000 0.00000 -0.00012 -0.00012 0.01214 D72 1.04211 -0.00001 0.00000 -0.00033 -0.00033 1.04178 D73 -2.07907 0.00000 0.00000 -0.00024 -0.00024 -2.07931 D74 0.02064 0.00000 0.00000 -0.00021 -0.00021 0.02043 D75 -3.13760 0.00000 0.00000 -0.00029 -0.00029 -3.13789 D76 -0.02064 0.00000 0.00000 0.00021 0.00021 -0.02043 D77 3.13760 0.00000 0.00000 0.00029 0.00029 3.13789 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.12209 0.00000 0.00000 0.00010 0.00010 -2.12199 D80 2.12442 0.00000 0.00000 -0.00004 -0.00004 2.12438 D81 2.12209 0.00000 0.00000 -0.00010 -0.00010 2.12199 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.03667 0.00000 0.00000 -0.00013 -0.00013 -2.03681 D84 -2.12442 0.00000 0.00000 0.00004 0.00004 -2.12439 D85 2.03667 0.00000 0.00000 0.00014 0.00014 2.03681 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000448 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-3.621307D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5011 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1207 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5366 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5381 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5011 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1207 -DE/DX = 0.0 ! ! R7 R(2,11) 1.5366 -DE/DX = 0.0 ! ! R8 R(2,21) 1.5381 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3408 -DE/DX = -0.0001 ! ! R10 R(3,7) 1.0968 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0968 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1242 -DE/DX = 0.0 ! ! R13 R(9,11) 1.5473 -DE/DX = 0.0 ! ! R14 R(9,13) 1.5217 -DE/DX = 0.0 ! ! R15 R(11,12) 1.1242 -DE/DX = 0.0 ! ! R16 R(11,14) 1.5217 -DE/DX = 0.0 ! ! R17 R(13,16) 1.2063 -DE/DX = 0.0 ! ! R18 R(13,17) 1.3815 -DE/DX = 0.0 ! ! R19 R(14,15) 1.2063 -DE/DX = 0.0 ! ! R20 R(14,17) 1.3815 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1094 -DE/DX = 0.0 ! ! R22 R(18,20) 1.1109 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5361 -DE/DX = -0.0001 ! ! R24 R(21,22) 1.1094 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1109 -DE/DX = 0.0 ! ! A1 A(4,1,5) 111.912 -DE/DX = 0.0 ! ! A2 A(4,1,9) 108.976 -DE/DX = 0.0 ! ! A3 A(4,1,18) 107.4199 -DE/DX = 0.0 ! ! A4 A(5,1,9) 110.6849 -DE/DX = 0.0 ! ! A5 A(5,1,18) 111.0946 -DE/DX = 0.0 ! ! A6 A(9,1,18) 106.5479 -DE/DX = 0.0 ! ! A7 A(3,2,6) 111.912 -DE/DX = 0.0 ! ! A8 A(3,2,11) 108.976 -DE/DX = 0.0 ! ! A9 A(3,2,21) 107.4199 -DE/DX = 0.0 ! ! A10 A(6,2,11) 110.6849 -DE/DX = 0.0 ! ! A11 A(6,2,21) 111.0946 -DE/DX = 0.0 ! ! A12 A(11,2,21) 106.5479 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.2908 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.4189 -DE/DX = 0.0 ! ! A15 A(4,3,7) 125.2895 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.2908 -DE/DX = 0.0 ! ! A17 A(1,4,8) 120.4189 -DE/DX = 0.0 ! ! A18 A(3,4,8) 125.2895 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.1439 -DE/DX = 0.0 ! ! A20 A(1,9,11) 109.552 -DE/DX = 0.0 ! ! A21 A(1,9,13) 112.4301 -DE/DX = 0.0 ! ! A22 A(10,9,11) 111.8953 -DE/DX = 0.0 ! ! A23 A(10,9,13) 110.3104 -DE/DX = 0.0 ! ! A24 A(11,9,13) 103.448 -DE/DX = 0.0 ! ! A25 A(2,11,9) 109.552 -DE/DX = 0.0 ! ! A26 A(2,11,12) 109.1439 -DE/DX = 0.0 ! ! A27 A(2,11,14) 112.4301 -DE/DX = 0.0 ! ! A28 A(9,11,12) 111.8953 -DE/DX = 0.0 ! ! A29 A(9,11,14) 103.448 -DE/DX = 0.0 ! ! A30 A(12,11,14) 110.3104 -DE/DX = 0.0 ! ! A31 A(9,13,16) 132.6187 -DE/DX = 0.0 ! ! A32 A(9,13,17) 111.8409 -DE/DX = 0.0 ! ! A33 A(16,13,17) 115.5314 -DE/DX = 0.0 ! ! A34 A(11,14,15) 132.6188 -DE/DX = 0.0 ! ! A35 A(11,14,17) 111.8409 -DE/DX = 0.0 ! ! A36 A(15,14,17) 115.5314 -DE/DX = 0.0 ! ! A37 A(13,17,14) 109.4088 -DE/DX = 0.0 ! ! A38 A(1,18,19) 109.6965 -DE/DX = 0.0 ! ! A39 A(1,18,20) 109.7822 -DE/DX = 0.0 ! ! A40 A(1,18,21) 109.7537 -DE/DX = 0.0 ! ! A41 A(19,18,20) 104.9914 -DE/DX = 0.0 ! ! A42 A(19,18,21) 111.2401 -DE/DX = 0.0 ! ! A43 A(20,18,21) 111.279 -DE/DX = 0.0 ! ! A44 A(2,21,18) 109.7537 -DE/DX = 0.0 ! ! A45 A(2,21,22) 109.6965 -DE/DX = 0.0 ! ! A46 A(2,21,23) 109.7822 -DE/DX = 0.0 ! ! A47 A(18,21,22) 111.2401 -DE/DX = 0.0 ! ! A48 A(18,21,23) 111.279 -DE/DX = 0.0 ! ! A49 A(22,21,23) 104.9914 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 179.8274 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -0.4938 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 57.0805 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) -123.2407 -DE/DX = 0.0 ! ! D5 D(18,1,4,3) -57.9786 -DE/DX = 0.0 ! ! D6 D(18,1,4,8) 121.7003 -DE/DX = 0.0 ! ! D7 D(4,1,9,10) -177.1177 -DE/DX = 0.0 ! ! D8 D(4,1,9,11) -54.2856 -DE/DX = 0.0 ! ! D9 D(4,1,9,13) 60.1448 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) 59.4021 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) -177.7659 -DE/DX = 0.0 ! ! D12 D(5,1,9,13) -63.3355 -DE/DX = 0.0 ! ! D13 D(18,1,9,10) -61.4962 -DE/DX = 0.0 ! ! D14 D(18,1,9,11) 61.3358 -DE/DX = 0.0 ! ! D15 D(18,1,9,13) 175.7663 -DE/DX = 0.0 ! ! D16 D(4,1,18,19) -67.3113 -DE/DX = 0.0 ! ! D17 D(4,1,18,20) 177.8076 -DE/DX = 0.0 ! ! D18 D(4,1,18,21) 55.1958 -DE/DX = 0.0 ! ! D19 D(5,1,18,19) 55.3893 -DE/DX = 0.0 ! ! D20 D(5,1,18,20) -59.4918 -DE/DX = 0.0 ! ! D21 D(5,1,18,21) 177.8964 -DE/DX = 0.0 ! ! D22 D(9,1,18,19) 176.0249 -DE/DX = 0.0 ! ! D23 D(9,1,18,20) 61.1438 -DE/DX = 0.0 ! ! D24 D(9,1,18,21) -61.468 -DE/DX = 0.0 ! ! D25 D(6,2,3,4) -179.8274 -DE/DX = 0.0 ! ! D26 D(6,2,3,7) 0.4938 -DE/DX = 0.0 ! ! D27 D(11,2,3,4) -57.0805 -DE/DX = 0.0 ! ! D28 D(11,2,3,7) 123.2407 -DE/DX = 0.0 ! ! D29 D(21,2,3,4) 57.9785 -DE/DX = 0.0 ! ! D30 D(21,2,3,7) -121.7003 -DE/DX = 0.0 ! ! D31 D(3,2,11,9) 54.2856 -DE/DX = 0.0 ! ! D32 D(3,2,11,12) 177.1176 -DE/DX = 0.0 ! ! D33 D(3,2,11,14) -60.1448 -DE/DX = 0.0 ! ! D34 D(6,2,11,9) 177.7659 -DE/DX = 0.0 ! ! D35 D(6,2,11,12) -59.4021 -DE/DX = 0.0 ! ! D36 D(6,2,11,14) 63.3355 -DE/DX = 0.0 ! ! D37 D(21,2,11,9) -61.3359 -DE/DX = 0.0 ! ! D38 D(21,2,11,12) 61.4962 -DE/DX = 0.0 ! ! D39 D(21,2,11,14) -175.7663 -DE/DX = 0.0 ! ! D40 D(3,2,21,18) -55.1958 -DE/DX = 0.0 ! ! D41 D(3,2,21,22) 67.3113 -DE/DX = 0.0 ! ! D42 D(3,2,21,23) -177.8076 -DE/DX = 0.0 ! ! D43 D(6,2,21,18) -177.8964 -DE/DX = 0.0 ! ! D44 D(6,2,21,22) -55.3893 -DE/DX = 0.0 ! ! D45 D(6,2,21,23) 59.4918 -DE/DX = 0.0 ! ! D46 D(11,2,21,18) 61.468 -DE/DX = 0.0 ! ! D47 D(11,2,21,22) -176.0249 -DE/DX = 0.0 ! ! D48 D(11,2,21,23) -61.1438 -DE/DX = 0.0 ! ! D49 D(2,3,4,1) 0.0 -DE/DX = 0.0 ! ! D50 D(2,3,4,8) -179.6607 -DE/DX = 0.0 ! ! D51 D(7,3,4,1) 179.6607 -DE/DX = 0.0 ! ! D52 D(7,3,4,8) 0.0 -DE/DX = 0.0 ! ! D53 D(1,9,11,2) 0.0 -DE/DX = 0.0 ! ! D54 D(1,9,11,12) -121.1844 -DE/DX = 0.0 ! ! D55 D(1,9,11,14) 120.082 -DE/DX = 0.0 ! ! D56 D(10,9,11,2) 121.1844 -DE/DX = 0.0 ! ! D57 D(10,9,11,12) 0.0 -DE/DX = 0.0 ! ! D58 D(10,9,11,14) -118.7337 -DE/DX = 0.0 ! ! D59 D(13,9,11,2) -120.0819 -DE/DX = 0.0 ! ! D60 D(13,9,11,12) 118.7337 -DE/DX = 0.0 ! ! D61 D(13,9,11,14) 0.0 -DE/DX = 0.0 ! ! D62 D(1,9,13,16) 62.3701 -DE/DX = 0.0 ! ! D63 D(1,9,13,17) -118.7995 -DE/DX = 0.0 ! ! D64 D(10,9,13,16) -59.7085 -DE/DX = 0.0 ! ! D65 D(10,9,13,17) 119.1219 -DE/DX = 0.0 ! ! D66 D(11,9,13,16) -179.533 -DE/DX = 0.0 ! ! D67 D(11,9,13,17) -0.7026 -DE/DX = 0.0 ! ! D68 D(2,11,14,15) -62.37 -DE/DX = 0.0 ! ! D69 D(2,11,14,17) 118.7995 -DE/DX = 0.0 ! ! D70 D(9,11,14,15) 179.5331 -DE/DX = 0.0 ! ! D71 D(9,11,14,17) 0.7026 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) 59.7085 -DE/DX = 0.0 ! ! D73 D(12,11,14,17) -119.1219 -DE/DX = 0.0 ! ! D74 D(9,13,17,14) 1.1828 -DE/DX = 0.0 ! ! D75 D(16,13,17,14) -179.771 -DE/DX = 0.0 ! ! D76 D(11,14,17,13) -1.1827 -DE/DX = 0.0 ! ! D77 D(15,14,17,13) 179.771 -DE/DX = 0.0 ! ! D78 D(1,18,21,2) 0.0 -DE/DX = 0.0 ! ! D79 D(1,18,21,22) -121.5867 -DE/DX = 0.0 ! ! D80 D(1,18,21,23) 121.7205 -DE/DX = 0.0 ! ! D81 D(19,18,21,2) 121.5867 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) 0.0 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) -116.6928 -DE/DX = 0.0 ! ! D84 D(20,18,21,2) -121.7205 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 116.6928 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RPDDG|ZDO|C10H10O3|PN813|22-Oct-20 15|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPDDG/ZDO Freq|| Title Card Required||0,1|C,1.1498921964,1.2878931635,0.0962939144|C,1. 149893339,-1.2878930929,0.0962844836|C,1.0391320092,-0.6703948319,1.46 0000577|C,1.0391314927,0.6703848353,1.4600054974|H,1.1430033382,2.4076 519548,0.1424071685|H,1.1430054798,-2.4076522275,0.1423895284|H,0.9719 4286,-1.3040350143,2.3527400259|H,0.9719417888,1.3040184146,2.35274958 61|C,-0.0027166493,0.773653475,-0.7801745124|H,0.1075089852,1.19289047 53,-1.8174575545|C,-0.0027158999,-0.7736480215,-0.780180263|H,0.107510 2663,-1.1928771881,-1.8174664163|C,-1.3683538197,1.1275366834,-0.20981 13054|C,-1.3683528407,-1.1275368098,-0.2098199767|O,-1.9137087143,-2.1 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File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 22 14:48:06 2015.