Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4464. 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 13-Dec-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endo\ endo 631G opt+freq.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ endo 631G opt+freq ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.84605 -0.69778 1.43652 C 0.84618 0.6995 1.4359 C 1.30335 1.35755 0.29636 C 1.30343 -1.35699 0.29779 H 0.34893 -1.25308 2.2464 H 0.34931 1.25564 2.24534 H 1.15352 2.44459 0.19079 H 1.15298 -2.44398 0.19283 C -1.46642 -1.13995 -0.24339 C -0.27699 -0.70401 -1.02625 C -0.27748 0.70446 -1.02622 C -1.4673 1.13929 -0.24317 O -2.15478 -0.00062 0.21848 H 0.14332 -1.34853 -1.80245 H 0.14162 1.34939 -1.80273 O -1.95018 2.21904 0.05806 O -1.94847 -2.22012 0.05763 C 2.40154 -0.76164 -0.51545 H 2.35208 -1.14519 -1.56914 H 3.37624 -1.12924 -0.08773 C 2.40128 0.76136 -0.5165 H 2.3517 1.14335 -1.57076 H 3.37596 1.12983 -0.08945 Add virtual bond connecting atoms C10 and C4 Dist= 4.09D+00. Add virtual bond connecting atoms C11 and C3 Dist= 4.09D+00. Add virtual bond connecting atoms H14 and H19 Dist= 4.21D+00. Add virtual bond connecting atoms H15 and H22 Dist= 4.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3973 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.393 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.393 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.1006 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.1024 calculate D2E/DX2 analytically ! ! R7 R(3,11) 2.1621 calculate D2E/DX2 analytically ! ! R8 R(3,21) 1.4905 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(4,10) 2.1627 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.4905 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4892 calculate D2E/DX2 analytically ! ! R13 R(9,13) 1.409 calculate D2E/DX2 analytically ! ! R14 R(9,17) 1.2206 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4085 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0929 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.4893 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.093 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.409 calculate D2E/DX2 analytically ! ! R20 R(12,16) 1.2206 calculate D2E/DX2 analytically ! ! R21 R(14,19) 2.2303 calculate D2E/DX2 analytically ! ! R22 R(15,22) 2.2318 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.1224 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.1261 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.523 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1224 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1261 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.218 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.3245 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.7349 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.2148 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.3261 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.7351 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 119.9696 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 96.7622 calculate D2E/DX2 analytically ! ! A9 A(2,3,21) 119.9271 calculate D2E/DX2 analytically ! ! A10 A(7,3,11) 98.042 calculate D2E/DX2 analytically ! ! A11 A(7,3,21) 116.2519 calculate D2E/DX2 analytically ! ! A12 A(11,3,21) 94.8274 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 119.9768 calculate D2E/DX2 analytically ! ! A14 A(1,4,10) 96.7565 calculate D2E/DX2 analytically ! ! A15 A(1,4,18) 119.9273 calculate D2E/DX2 analytically ! ! A16 A(8,4,10) 98.0302 calculate D2E/DX2 analytically ! ! A17 A(8,4,18) 116.2603 calculate D2E/DX2 analytically ! ! A18 A(10,4,18) 94.804 calculate D2E/DX2 analytically ! ! A19 A(10,9,13) 109.0158 calculate D2E/DX2 analytically ! ! A20 A(10,9,17) 134.762 calculate D2E/DX2 analytically ! ! A21 A(13,9,17) 116.22 calculate D2E/DX2 analytically ! ! A22 A(4,10,9) 99.9881 calculate D2E/DX2 analytically ! ! A23 A(4,10,11) 107.5879 calculate D2E/DX2 analytically ! ! A24 A(4,10,14) 88.6086 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 107.0044 calculate D2E/DX2 analytically ! ! A26 A(9,10,14) 120.5222 calculate D2E/DX2 analytically ! ! A27 A(11,10,14) 126.1467 calculate D2E/DX2 analytically ! ! A28 A(3,11,10) 107.5671 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 100.0388 calculate D2E/DX2 analytically ! ! A30 A(3,11,15) 88.6249 calculate D2E/DX2 analytically ! ! A31 A(10,11,12) 106.9937 calculate D2E/DX2 analytically ! ! A32 A(10,11,15) 126.1518 calculate D2E/DX2 analytically ! ! A33 A(12,11,15) 120.5057 calculate D2E/DX2 analytically ! ! A34 A(11,12,13) 109.019 calculate D2E/DX2 analytically ! ! A35 A(11,12,16) 134.759 calculate D2E/DX2 analytically ! ! A36 A(13,12,16) 116.2199 calculate D2E/DX2 analytically ! ! A37 A(9,13,12) 107.9644 calculate D2E/DX2 analytically ! ! A38 A(10,14,19) 104.6427 calculate D2E/DX2 analytically ! ! A39 A(11,15,22) 104.5605 calculate D2E/DX2 analytically ! ! A40 A(4,18,19) 110.0745 calculate D2E/DX2 analytically ! ! A41 A(4,18,20) 107.4607 calculate D2E/DX2 analytically ! ! A42 A(4,18,21) 113.5575 calculate D2E/DX2 analytically ! ! A43 A(19,18,20) 106.449 calculate D2E/DX2 analytically ! ! A44 A(19,18,21) 109.942 calculate D2E/DX2 analytically ! ! A45 A(20,18,21) 109.0776 calculate D2E/DX2 analytically ! ! A46 A(14,19,18) 99.9621 calculate D2E/DX2 analytically ! ! A47 A(3,21,18) 113.5624 calculate D2E/DX2 analytically ! ! A48 A(3,21,22) 110.0946 calculate D2E/DX2 analytically ! ! A49 A(3,21,23) 107.4495 calculate D2E/DX2 analytically ! ! A50 A(18,21,22) 109.9364 calculate D2E/DX2 analytically ! ! A51 A(18,21,23) 109.0746 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 106.4425 calculate D2E/DX2 analytically ! ! A53 A(15,22,21) 99.9497 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0182 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 170.3428 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -170.3149 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0097 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -169.2072 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,10) -65.8671 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,18) 33.6597 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 1.0846 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,10) 104.4247 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,18) -156.0485 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) 169.2404 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,11) 65.8846 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,21) -33.6731 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -1.0429 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,11) -104.3988 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,21) 156.0436 calculate D2E/DX2 analytically ! ! D17 D(2,3,11,10) -57.5639 calculate D2E/DX2 analytically ! ! D18 D(2,3,11,12) 53.9898 calculate D2E/DX2 analytically ! ! D19 D(2,3,11,15) 174.7479 calculate D2E/DX2 analytically ! ! D20 D(7,3,11,10) -179.218 calculate D2E/DX2 analytically ! ! D21 D(7,3,11,12) -67.6643 calculate D2E/DX2 analytically ! ! D22 D(7,3,11,15) 53.0938 calculate D2E/DX2 analytically ! ! D23 D(21,3,11,10) 63.3797 calculate D2E/DX2 analytically ! ! D24 D(21,3,11,12) 174.9334 calculate D2E/DX2 analytically ! ! D25 D(21,3,11,15) -64.3084 calculate D2E/DX2 analytically ! ! D26 D(2,3,21,18) 32.1862 calculate D2E/DX2 analytically ! ! D27 D(2,3,21,22) 155.9418 calculate D2E/DX2 analytically ! ! D28 D(2,3,21,23) -88.5313 calculate D2E/DX2 analytically ! ! D29 D(7,3,21,18) -169.9043 calculate D2E/DX2 analytically ! ! D30 D(7,3,21,22) -46.1487 calculate D2E/DX2 analytically ! ! D31 D(7,3,21,23) 69.3782 calculate D2E/DX2 analytically ! ! D32 D(11,3,21,18) -68.4728 calculate D2E/DX2 analytically ! ! D33 D(11,3,21,22) 55.2828 calculate D2E/DX2 analytically ! ! D34 D(11,3,21,23) 170.8097 calculate D2E/DX2 analytically ! ! D35 D(1,4,10,9) -54.0714 calculate D2E/DX2 analytically ! ! D36 D(1,4,10,11) 57.4798 calculate D2E/DX2 analytically ! ! D37 D(1,4,10,14) -174.8394 calculate D2E/DX2 analytically ! ! D38 D(8,4,10,9) 67.586 calculate D2E/DX2 analytically ! ! D39 D(8,4,10,11) 179.1372 calculate D2E/DX2 analytically ! ! D40 D(8,4,10,14) -53.1819 calculate D2E/DX2 analytically ! ! D41 D(18,4,10,9) -175.0099 calculate D2E/DX2 analytically ! ! D42 D(18,4,10,11) -63.4587 calculate D2E/DX2 analytically ! ! D43 D(18,4,10,14) 64.2222 calculate D2E/DX2 analytically ! ! D44 D(1,4,18,19) -155.9612 calculate D2E/DX2 analytically ! ! D45 D(1,4,18,20) 88.5086 calculate D2E/DX2 analytically ! ! D46 D(1,4,18,21) -32.2173 calculate D2E/DX2 analytically ! ! D47 D(8,4,18,19) 46.0846 calculate D2E/DX2 analytically ! ! D48 D(8,4,18,20) -69.4456 calculate D2E/DX2 analytically ! ! D49 D(8,4,18,21) 169.8285 calculate D2E/DX2 analytically ! ! D50 D(10,4,18,19) -55.3228 calculate D2E/DX2 analytically ! ! D51 D(10,4,18,20) -170.8531 calculate D2E/DX2 analytically ! ! D52 D(10,4,18,21) 68.4211 calculate D2E/DX2 analytically ! ! D53 D(13,9,10,4) 111.6796 calculate D2E/DX2 analytically ! ! D54 D(13,9,10,11) -0.3263 calculate D2E/DX2 analytically ! ! D55 D(13,9,10,14) -154.0071 calculate D2E/DX2 analytically ! ! D56 D(17,9,10,4) -68.9022 calculate D2E/DX2 analytically ! ! D57 D(17,9,10,11) 179.0918 calculate D2E/DX2 analytically ! ! D58 D(17,9,10,14) 25.411 calculate D2E/DX2 analytically ! ! D59 D(10,9,13,12) 0.5271 calculate D2E/DX2 analytically ! ! D60 D(17,9,13,12) -179.0124 calculate D2E/DX2 analytically ! ! D61 D(4,10,11,3) 0.0474 calculate D2E/DX2 analytically ! ! D62 D(4,10,11,12) -106.6874 calculate D2E/DX2 analytically ! ! D63 D(4,10,11,15) 101.5916 calculate D2E/DX2 analytically ! ! D64 D(9,10,11,3) 106.7381 calculate D2E/DX2 analytically ! ! D65 D(9,10,11,12) 0.0034 calculate D2E/DX2 analytically ! ! D66 D(9,10,11,15) -151.7177 calculate D2E/DX2 analytically ! ! D67 D(14,10,11,3) -101.4897 calculate D2E/DX2 analytically ! ! D68 D(14,10,11,12) 151.7756 calculate D2E/DX2 analytically ! ! D69 D(14,10,11,15) 0.0545 calculate D2E/DX2 analytically ! ! D70 D(4,10,14,19) -38.7743 calculate D2E/DX2 analytically ! ! D71 D(9,10,14,19) -139.5569 calculate D2E/DX2 analytically ! ! D72 D(11,10,14,19) 72.1152 calculate D2E/DX2 analytically ! ! D73 D(3,11,12,13) -111.6796 calculate D2E/DX2 analytically ! ! D74 D(3,11,12,16) 68.9044 calculate D2E/DX2 analytically ! ! D75 D(10,11,12,13) 0.3206 calculate D2E/DX2 analytically ! ! D76 D(10,11,12,16) -179.0954 calculate D2E/DX2 analytically ! ! D77 D(15,11,12,13) 153.961 calculate D2E/DX2 analytically ! ! D78 D(15,11,12,16) -25.455 calculate D2E/DX2 analytically ! ! D79 D(3,11,15,22) 38.8361 calculate D2E/DX2 analytically ! ! D80 D(10,11,15,22) -72.0409 calculate D2E/DX2 analytically ! ! D81 D(12,11,15,22) 139.6859 calculate D2E/DX2 analytically ! ! D82 D(11,12,13,9) -0.525 calculate D2E/DX2 analytically ! ! D83 D(16,12,13,9) 179.0127 calculate D2E/DX2 analytically ! ! D84 D(10,14,19,18) 20.082 calculate D2E/DX2 analytically ! ! D85 D(11,15,22,21) -20.207 calculate D2E/DX2 analytically ! ! D86 D(4,18,19,14) 33.8453 calculate D2E/DX2 analytically ! ! D87 D(20,18,19,14) 150.0122 calculate D2E/DX2 analytically ! ! D88 D(21,18,19,14) -91.9758 calculate D2E/DX2 analytically ! ! D89 D(4,18,21,3) 0.0243 calculate D2E/DX2 analytically ! ! D90 D(4,18,21,22) -123.8174 calculate D2E/DX2 analytically ! ! D91 D(4,18,21,23) 119.8225 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,3) 123.8402 calculate D2E/DX2 analytically ! ! D93 D(19,18,21,22) -0.0015 calculate D2E/DX2 analytically ! ! D94 D(19,18,21,23) -116.3616 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,3) -119.787 calculate D2E/DX2 analytically ! ! D96 D(20,18,21,22) 116.3713 calculate D2E/DX2 analytically ! ! D97 D(20,18,21,23) 0.0112 calculate D2E/DX2 analytically ! ! D98 D(3,21,22,15) -33.755 calculate D2E/DX2 analytically ! ! D99 D(18,21,22,15) 92.0827 calculate D2E/DX2 analytically ! ! D100 D(23,21,22,15) -149.9154 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846046 -0.697784 1.436521 2 6 0 0.846177 0.699500 1.435897 3 6 0 1.303348 1.357553 0.296358 4 6 0 1.303427 -1.356985 0.297789 5 1 0 0.348925 -1.253079 2.246398 6 1 0 0.349308 1.255636 2.245345 7 1 0 1.153515 2.444587 0.190787 8 1 0 1.152981 -2.443975 0.192828 9 6 0 -1.466418 -1.139947 -0.243387 10 6 0 -0.276985 -0.704010 -1.026250 11 6 0 -0.277475 0.704463 -1.026215 12 6 0 -1.467303 1.139294 -0.243169 13 8 0 -2.154780 -0.000621 0.218479 14 1 0 0.143321 -1.348525 -1.802446 15 1 0 0.141617 1.349390 -1.802729 16 8 0 -1.950180 2.219045 0.058055 17 8 0 -1.948471 -2.220124 0.057632 18 6 0 2.401540 -0.761637 -0.515452 19 1 0 2.352076 -1.145190 -1.569141 20 1 0 3.376238 -1.129241 -0.087727 21 6 0 2.401276 0.761356 -0.516496 22 1 0 2.351704 1.143348 -1.570760 23 1 0 3.375961 1.129834 -0.089453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397284 0.000000 3 C 2.394474 1.393050 0.000000 4 C 1.393002 2.394472 2.714538 0.000000 5 H 1.100628 2.171805 3.395435 2.172314 0.000000 6 H 2.171818 1.100624 2.172356 3.395454 2.508715 7 H 3.394243 2.165660 1.102378 3.806031 4.306464 8 H 2.165679 3.394228 3.805909 1.102360 2.506370 9 C 2.892246 3.398773 3.768346 2.830551 3.083391 10 C 2.706747 3.048524 2.914925 2.162674 3.376902 11 C 3.048551 2.706402 2.162112 2.915786 3.864498 12 C 3.398205 2.892209 2.831119 3.768420 3.901292 13 O 3.312796 3.313309 3.716094 3.715536 3.456826 14 H 3.377602 3.895546 3.615729 2.399355 4.055184 15 H 3.896137 3.377493 2.399136 3.617519 4.817806 16 O 4.269302 3.468008 3.374078 4.840601 4.704293 17 O 3.468167 4.270114 4.840567 3.373059 3.317213 18 C 2.496765 2.891684 2.521116 1.490521 3.475998 19 H 3.391504 3.834171 3.292968 2.151732 4.310753 20 H 2.985190 3.473749 3.260144 2.120621 3.824670 21 C 2.891731 2.496797 1.490513 2.521052 3.987941 22 H 3.834125 3.391696 2.151991 3.292723 4.932006 23 H 3.474083 2.985245 2.120479 3.260310 4.505266 6 7 8 9 10 6 H 0.000000 7 H 2.506304 0.000000 8 H 4.306488 4.888562 0.000000 9 C 3.902495 4.461103 2.958382 0.000000 10 C 3.864685 3.666220 2.560944 1.489183 0.000000 11 C 3.376352 2.560636 3.666733 2.329861 1.408473 12 C 3.083231 2.959864 4.460471 2.279241 2.329773 13 O 3.457864 4.113955 4.112410 1.408981 2.360131 14 H 4.817541 4.402405 2.490089 2.250651 1.092949 15 H 4.054483 2.489478 4.403944 3.348749 2.234860 16 O 3.316631 3.114709 5.602814 3.407010 3.538298 17 O 4.706037 5.603532 3.112458 1.220561 2.503451 18 C 3.987862 3.512294 2.211520 3.895926 2.727404 19 H 4.932073 4.173775 2.495838 4.042097 2.720539 20 H 4.504794 4.217857 2.598097 4.845169 3.795746 21 C 3.476011 2.211430 3.512197 4.318402 3.095194 22 H 4.311016 2.496383 4.173256 4.642565 3.258716 23 H 3.824622 2.597379 4.218226 5.350162 4.193398 11 12 13 14 15 11 C 0.000000 12 C 1.489272 0.000000 13 O 2.360229 1.408953 0.000000 14 H 2.234807 3.348835 3.343987 0.000000 15 H 1.092951 2.250554 3.343838 2.697916 0.000000 16 O 2.503506 1.220561 2.234841 4.535611 2.931626 17 O 3.538384 3.407006 2.234867 2.931752 4.535509 18 C 3.096361 4.319216 4.677377 2.664647 3.349742 19 H 3.260448 4.643783 4.981704 2.230331 3.341201 20 H 4.194383 5.350729 5.653292 3.666074 4.421269 21 C 2.727409 3.896594 4.677440 3.347182 2.665753 22 H 2.720612 4.043183 4.981811 3.337674 2.231759 23 H 3.795531 4.845712 5.653481 4.418888 3.666674 16 17 18 19 20 16 O 0.000000 17 O 4.439169 0.000000 18 C 5.305737 4.623657 0.000000 19 H 5.698706 4.721925 1.122417 0.000000 20 H 6.293091 5.437249 1.126107 1.801041 0.000000 21 C 4.624947 5.304634 1.522993 2.178394 2.169966 22 H 4.724020 5.697026 2.178331 2.288539 2.900641 23 H 5.438374 6.292331 2.169939 2.900612 2.259076 21 22 23 21 C 0.000000 22 H 1.122429 0.000000 23 H 1.126123 1.800987 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 -0.846046 0.697784 1.436521 2 6 0 -0.846177 -0.699500 1.435897 3 6 0 -1.303348 -1.357553 0.296358 4 6 0 -1.303427 1.356985 0.297789 5 1 0 -0.348925 1.253079 2.246398 6 1 0 -0.349308 -1.255636 2.245345 7 1 0 -1.153515 -2.444587 0.190787 8 1 0 -1.152981 2.443975 0.192828 9 6 0 1.466418 1.139947 -0.243387 10 6 0 0.276985 0.704010 -1.026250 11 6 0 0.277475 -0.704463 -1.026215 12 6 0 1.467303 -1.139294 -0.243169 13 8 0 2.154780 0.000621 0.218479 14 1 0 -0.143321 1.348525 -1.802446 15 1 0 -0.141617 -1.349390 -1.802729 16 8 0 1.950180 -2.219045 0.058055 17 8 0 1.948471 2.220124 0.057632 18 6 0 -2.401540 0.761637 -0.515452 19 1 0 -2.352076 1.145190 -1.569141 20 1 0 -3.376238 1.129241 -0.087727 21 6 0 -2.401276 -0.761356 -0.516496 22 1 0 -2.351704 -1.143348 -1.570760 23 1 0 -3.375961 -1.129834 -0.089453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577181 0.8581926 0.6510245 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.5256757162 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.82D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.671557881 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.21D-01 1.49D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 7.17D-02 6.54D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 4.80D-04 2.99D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.39D-06 2.07D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.12D-09 5.85D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-12 1.78D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.80D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 402 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19841 -19.14155 -19.14152 -10.32383 -10.32380 Alpha occ. eigenvalues -- -10.23792 -10.23790 -10.23271 -10.23220 -10.22243 Alpha occ. eigenvalues -- -10.22221 -10.21138 -10.21083 -1.11399 -1.04311 Alpha occ. eigenvalues -- -1.00116 -0.88518 -0.81590 -0.77803 -0.77768 Alpha occ. eigenvalues -- -0.68095 -0.64027 -0.62702 -0.60723 -0.57687 Alpha occ. eigenvalues -- -0.53904 -0.50093 -0.49578 -0.48873 -0.46702 Alpha occ. eigenvalues -- -0.46130 -0.45217 -0.43710 -0.43249 -0.42400 Alpha occ. eigenvalues -- -0.42109 -0.39534 -0.39229 -0.37645 -0.36892 Alpha occ. eigenvalues -- -0.36102 -0.34772 -0.30568 -0.29584 -0.26611 Alpha occ. eigenvalues -- -0.26137 -0.24772 Alpha virt. eigenvalues -- -0.06252 -0.05624 0.01074 0.04501 0.05222 Alpha virt. eigenvalues -- 0.08422 0.09717 0.09847 0.12428 0.13495 Alpha virt. eigenvalues -- 0.13559 0.14867 0.16614 0.16977 0.17182 Alpha virt. eigenvalues -- 0.19119 0.21460 0.21597 0.22229 0.25203 Alpha virt. eigenvalues -- 0.27492 0.28180 0.29997 0.31303 0.38227 Alpha virt. eigenvalues -- 0.39911 0.41628 0.44841 0.45191 0.46608 Alpha virt. eigenvalues -- 0.48350 0.50126 0.52750 0.53590 0.54225 Alpha virt. eigenvalues -- 0.55817 0.56412 0.57448 0.59501 0.61927 Alpha virt. eigenvalues -- 0.62184 0.64066 0.65037 0.65400 0.67187 Alpha virt. eigenvalues -- 0.69722 0.71830 0.73809 0.75507 0.77843 Alpha virt. eigenvalues -- 0.77931 0.78048 0.80659 0.81106 0.81905 Alpha virt. eigenvalues -- 0.82647 0.83120 0.83546 0.84203 0.85171 Alpha virt. eigenvalues -- 0.85877 0.86679 0.89546 0.89677 0.91169 Alpha virt. eigenvalues -- 0.93861 0.94792 0.98148 1.00030 1.02018 Alpha virt. eigenvalues -- 1.03847 1.05672 1.06831 1.07411 1.08326 Alpha virt. eigenvalues -- 1.13799 1.16538 1.18807 1.20715 1.23734 Alpha virt. eigenvalues -- 1.24801 1.34645 1.35161 1.35395 1.38806 Alpha virt. eigenvalues -- 1.41214 1.41819 1.42896 1.45464 1.49296 Alpha virt. eigenvalues -- 1.50453 1.53756 1.55059 1.63599 1.63896 Alpha virt. eigenvalues -- 1.67079 1.72683 1.74123 1.74497 1.75815 Alpha virt. eigenvalues -- 1.76641 1.79672 1.80883 1.81912 1.83506 Alpha virt. eigenvalues -- 1.83511 1.85627 1.86088 1.87625 1.90425 Alpha virt. eigenvalues -- 1.92792 1.94044 1.97982 1.99222 2.02166 Alpha virt. eigenvalues -- 2.03922 2.04558 2.06164 2.07401 2.11827 Alpha virt. eigenvalues -- 2.12716 2.14609 2.21584 2.21692 2.26787 Alpha virt. eigenvalues -- 2.26852 2.28630 2.30127 2.32532 2.34741 Alpha virt. eigenvalues -- 2.38050 2.39143 2.41981 2.42180 2.44307 Alpha virt. eigenvalues -- 2.52349 2.57021 2.58458 2.62083 2.64497 Alpha virt. eigenvalues -- 2.65605 2.66220 2.67680 2.68540 2.70080 Alpha virt. eigenvalues -- 2.71777 2.76370 2.81117 2.87465 2.91528 Alpha virt. eigenvalues -- 2.99012 3.02166 3.10652 3.13161 3.21273 Alpha virt. eigenvalues -- 4.03965 4.09918 4.12341 4.18840 4.23819 Alpha virt. eigenvalues -- 4.36255 4.41475 4.42526 4.52079 4.54427 Alpha virt. eigenvalues -- 4.56298 4.76867 4.93633 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.902135 0.542452 -0.041435 0.524921 0.371821 -0.043622 2 C 0.542452 4.902238 0.524882 -0.041445 -0.043629 0.371823 3 C -0.041435 0.524882 4.996292 -0.022791 0.005407 -0.046662 4 C 0.524921 -0.041445 -0.022791 4.996349 -0.046664 0.005408 5 H 0.371821 -0.043629 0.005407 -0.046664 0.551776 -0.005981 6 H -0.043622 0.371823 -0.046662 0.005408 -0.005981 0.551761 7 H 0.006224 -0.035905 0.365028 0.000205 -0.000111 -0.006020 8 H -0.035901 0.006224 0.000204 0.365012 -0.006020 -0.000111 9 C -0.004649 -0.001304 0.000403 -0.012052 0.001811 -0.000082 10 C -0.008341 -0.039009 -0.023945 0.125976 0.000771 0.000053 11 C -0.038958 -0.008383 0.126074 -0.023919 0.000054 0.000766 12 C -0.001309 -0.004634 -0.012077 0.000403 -0.000083 0.001813 13 O 0.002525 0.002509 -0.001258 -0.001266 -0.000332 -0.000331 14 H 0.000251 0.000961 0.001358 -0.013896 -0.000099 0.000009 15 H 0.000959 0.000252 -0.013900 0.001357 0.000009 -0.000099 16 O 0.000150 -0.002487 -0.002201 0.000021 0.000002 0.000361 17 O -0.002490 0.000151 0.000021 -0.002216 0.000359 0.000002 18 C -0.032830 -0.028813 -0.034009 0.373116 0.004941 -0.000099 19 H 0.003855 0.000720 0.001796 -0.036363 -0.000143 0.000013 20 H -0.005292 0.001895 0.001863 -0.036558 -0.000089 0.000003 21 C -0.028824 -0.032814 0.373096 -0.034009 -0.000099 0.004941 22 H 0.000720 0.003853 -0.036344 0.001794 0.000013 -0.000143 23 H 0.001894 -0.005289 -0.036556 0.001862 0.000003 -0.000089 7 8 9 10 11 12 1 C 0.006224 -0.035901 -0.004649 -0.008341 -0.038958 -0.001309 2 C -0.035905 0.006224 -0.001304 -0.039009 -0.008383 -0.004634 3 C 0.365028 0.000204 0.000403 -0.023945 0.126074 -0.012077 4 C 0.000205 0.365012 -0.012052 0.125976 -0.023919 0.000403 5 H -0.000111 -0.006020 0.001811 0.000771 0.000054 -0.000083 6 H -0.006020 -0.000111 -0.000082 0.000053 0.000766 0.001813 7 H 0.555357 0.000000 -0.000036 0.001806 -0.016984 -0.000023 8 H 0.000000 0.555273 -0.000018 -0.016991 0.001802 -0.000036 9 C -0.000036 -0.000018 4.347806 0.303273 -0.026963 -0.026915 10 C 0.001806 -0.016991 0.303273 5.427794 0.360619 -0.026995 11 C -0.016984 0.001802 -0.026963 0.360619 5.427769 0.303189 12 C -0.000023 -0.000036 -0.026915 -0.026995 0.303189 4.347895 13 O 0.000080 0.000080 0.219020 -0.091153 -0.091184 0.219086 14 H -0.000056 -0.000483 -0.023722 0.355221 -0.028818 0.003187 15 H -0.000491 -0.000056 0.003184 -0.028806 0.355234 -0.023723 16 O 0.002961 0.000000 0.000585 0.002923 -0.066707 0.598594 17 O 0.000000 0.002982 0.598600 -0.066723 0.002924 0.000584 18 C 0.005078 -0.045553 0.001275 -0.019750 -0.012844 0.000132 19 H -0.000168 -0.001697 0.000375 -0.007611 0.001526 -0.000031 20 H -0.000108 -0.001209 -0.000045 0.002833 0.000193 0.000005 21 C -0.045562 0.005079 0.000132 -0.012884 -0.019788 0.001279 22 H -0.001691 -0.000168 -0.000031 0.001530 -0.007596 0.000375 23 H -0.001214 -0.000108 0.000005 0.000194 0.002833 -0.000045 13 14 15 16 17 18 1 C 0.002525 0.000251 0.000959 0.000150 -0.002490 -0.032830 2 C 0.002509 0.000961 0.000252 -0.002487 0.000151 -0.028813 3 C -0.001258 0.001358 -0.013900 -0.002201 0.000021 -0.034009 4 C -0.001266 -0.013896 0.001357 0.000021 -0.002216 0.373116 5 H -0.000332 -0.000099 0.000009 0.000002 0.000359 0.004941 6 H -0.000331 0.000009 -0.000099 0.000361 0.000002 -0.000099 7 H 0.000080 -0.000056 -0.000491 0.002961 0.000000 0.005078 8 H 0.000080 -0.000483 -0.000056 0.000000 0.002982 -0.045553 9 C 0.219020 -0.023722 0.003184 0.000585 0.598600 0.001275 10 C -0.091153 0.355221 -0.028806 0.002923 -0.066723 -0.019750 11 C -0.091184 -0.028818 0.355234 -0.066707 0.002924 -0.012844 12 C 0.219086 0.003187 -0.023723 0.598594 0.000584 0.000132 13 O 8.345066 0.002134 0.002133 -0.078192 -0.078185 -0.000014 14 H 0.002134 0.520896 -0.002785 -0.000026 0.000168 -0.004228 15 H 0.002133 -0.002785 0.520836 0.000169 -0.000026 -0.000568 16 O -0.078192 -0.000026 0.000169 8.012500 -0.000041 0.000000 17 O -0.078185 0.000168 -0.000026 -0.000041 8.012564 0.000091 18 C -0.000014 -0.004228 -0.000568 0.000000 0.000091 5.076303 19 H 0.000000 0.006176 -0.000402 0.000000 0.000003 0.364430 20 H 0.000000 0.000080 0.000019 0.000000 -0.000001 0.371546 21 C -0.000014 -0.000572 -0.004235 0.000091 0.000000 0.326611 22 H 0.000000 -0.000404 0.006165 0.000003 0.000000 -0.033357 23 H 0.000000 0.000019 0.000080 -0.000001 0.000000 -0.033664 19 20 21 22 23 1 C 0.003855 -0.005292 -0.028824 0.000720 0.001894 2 C 0.000720 0.001895 -0.032814 0.003853 -0.005289 3 C 0.001796 0.001863 0.373096 -0.036344 -0.036556 4 C -0.036363 -0.036558 -0.034009 0.001794 0.001862 5 H -0.000143 -0.000089 -0.000099 0.000013 0.000003 6 H 0.000013 0.000003 0.004941 -0.000143 -0.000089 7 H -0.000168 -0.000108 -0.045562 -0.001691 -0.001214 8 H -0.001697 -0.001209 0.005079 -0.000168 -0.000108 9 C 0.000375 -0.000045 0.000132 -0.000031 0.000005 10 C -0.007611 0.002833 -0.012884 0.001530 0.000194 11 C 0.001526 0.000193 -0.019788 -0.007596 0.002833 12 C -0.000031 0.000005 0.001279 0.000375 -0.000045 13 O 0.000000 0.000000 -0.000014 0.000000 0.000000 14 H 0.006176 0.000080 -0.000572 -0.000404 0.000019 15 H -0.000402 0.000019 -0.004235 0.006165 0.000080 16 O 0.000000 0.000000 0.000091 0.000003 -0.000001 17 O 0.000003 -0.000001 0.000000 0.000000 0.000000 18 C 0.364430 0.371546 0.326611 -0.033357 -0.033664 19 H 0.596075 -0.033837 -0.033353 -0.011641 0.004483 20 H -0.033837 0.576401 -0.033679 0.004487 -0.012930 21 C -0.033353 -0.033679 5.076384 0.364407 0.371547 22 H -0.011641 0.004487 0.364407 0.596075 -0.033841 23 H 0.004483 -0.012930 0.371547 -0.033841 0.576392 Mulliken charges: 1 1 C -0.114256 2 C -0.114248 3 C -0.125244 4 C -0.125246 5 H 0.166283 6 H 0.166286 7 H 0.171630 8 H 0.171694 9 C 0.619349 10 C -0.240786 11 C -0.240839 12 C 0.619330 13 O -0.450705 14 H 0.184628 15 H 0.184691 16 O -0.468703 17 O -0.468766 18 C -0.277794 19 H 0.145795 20 H 0.164419 21 C -0.277732 22 H 0.145794 23 H 0.164424 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052027 2 C 0.052038 3 C 0.046385 4 C 0.046447 9 C 0.619349 10 C -0.056159 11 C -0.056148 12 C 0.619330 13 O -0.450705 16 O -0.468703 17 O -0.468766 18 C 0.032420 21 C 0.032485 APT charges: 1 1 C -0.510593 2 C -0.510460 3 C -0.450585 4 C -0.450130 5 H 0.517386 6 H 0.517483 7 H 0.506345 8 H 0.506125 9 C -0.425815 10 C -0.565566 11 C -0.565799 12 C -0.425913 13 O -0.074133 14 H 0.523505 15 H 0.523770 16 O 0.397557 17 O 0.397362 18 C -0.992856 19 H 0.409269 20 H 0.628316 21 C -0.992971 22 H 0.409377 23 H 0.628328 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006792 2 C 0.007023 3 C 0.055760 4 C 0.055995 9 C -0.425815 10 C -0.042060 11 C -0.042029 12 C -0.425913 13 O -0.074133 16 O 0.397557 17 O 0.397362 18 C 0.044729 21 C 0.044733 Electronic spatial extent (au): = 1899.6669 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.5274 Y= -0.0029 Z= -1.5905 Tot= 6.7184 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.4614 YY= -82.2007 ZZ= -69.3087 XY= -0.0002 XZ= -0.6201 YZ= 0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4711 YY= -4.2105 ZZ= 8.6816 XY= -0.0002 XZ= -0.6201 YZ= 0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.4215 YYY= -0.0293 ZZZ= 1.9501 XYY= -27.9468 XXY= 0.0135 XXZ= -8.4510 XZZ= 8.4961 YZZ= -0.0022 YYZ= -1.8209 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1280.0741 YYYY= -838.6852 ZZZZ= -357.6353 XXXY= 0.0507 XXXZ= -7.6616 YYYX= -0.0182 YYYZ= 0.0114 ZZZX= 15.3175 ZZZY= 0.0027 XXYY= -393.0091 XXZZ= -278.4547 YYZZ= -179.1069 XXYZ= 0.0099 YYXZ= -0.8528 ZZXY= -0.0084 N-N= 8.175256757162D+02 E-N=-3.062203013043D+03 KE= 6.068797682675D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 187.263 0.002 225.969 -13.710 -0.007 167.658 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002468148 0.003291182 0.021393304 2 6 0.002481242 -0.003271628 0.021377390 3 6 -0.019299314 0.012930729 -0.007523624 4 6 -0.019280972 -0.012887380 -0.007535669 5 1 0.002362948 0.004855329 -0.008306821 6 1 0.002359398 -0.004862611 -0.008304052 7 1 0.002233192 -0.009144722 0.004304529 8 1 0.002244700 0.009136560 0.004306242 9 6 -0.035736956 -0.020582202 0.012632371 10 6 0.000691795 -0.010401836 0.001284824 11 6 0.000692010 0.010371901 0.001321544 12 6 -0.035760015 0.020558921 0.012660354 13 8 0.032197967 0.000019790 -0.011692308 14 1 -0.007153900 0.004845052 0.003331248 15 1 -0.007115660 -0.004859739 0.003334764 16 8 0.024718274 -0.015881197 -0.015468129 17 8 0.024696347 0.015897411 -0.015458711 18 6 0.023800712 -0.020310764 -0.014095225 19 1 0.003664373 0.002426818 0.015857979 20 1 -0.013866283 0.003024490 -0.007580939 21 6 0.023840385 0.020279521 -0.014129813 22 1 0.003631495 -0.002387868 0.015871616 23 1 -0.013869887 -0.003047756 -0.007580873 ------------------------------------------------------------------- Cartesian Forces: Max 0.035760015 RMS 0.013965412 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027646518 RMS 0.005993343 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02767 0.00074 0.00163 0.00522 0.00709 Eigenvalues --- 0.00837 0.00992 0.01411 0.01429 0.01496 Eigenvalues --- 0.01503 0.01656 0.02010 0.02179 0.02630 Eigenvalues --- 0.02869 0.02873 0.03232 0.03658 0.03815 Eigenvalues --- 0.03883 0.04027 0.04149 0.04425 0.04576 Eigenvalues --- 0.05128 0.05737 0.06038 0.07039 0.07279 Eigenvalues --- 0.07935 0.09271 0.10661 0.11613 0.11947 Eigenvalues --- 0.12504 0.13134 0.15144 0.16612 0.22756 Eigenvalues --- 0.23065 0.23268 0.24432 0.25524 0.25681 Eigenvalues --- 0.26149 0.27746 0.28192 0.28929 0.29240 Eigenvalues --- 0.31307 0.32624 0.32729 0.32936 0.32999 Eigenvalues --- 0.33375 0.33450 0.34107 0.40293 0.41609 Eigenvalues --- 0.43896 0.80587 0.81750 Eigenvectors required to have negative eigenvalues: R7 R10 D13 D7 D26 1 -0.51389 -0.51345 -0.15039 0.15037 0.14417 D46 D10 D16 D66 D68 1 -0.14413 0.14223 -0.14222 0.13971 -0.13947 RFO step: Lambda0=1.498808944D-03 Lambda=-2.09786832D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.883 Iteration 1 RMS(Cart)= 0.02885700 RMS(Int)= 0.00070922 Iteration 2 RMS(Cart)= 0.00075118 RMS(Int)= 0.00018262 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00018262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64048 -0.00320 0.00000 0.00703 0.00685 2.64734 R2 2.63239 0.01145 0.00000 -0.00257 -0.00266 2.62974 R3 2.07989 -0.00963 0.00000 -0.02314 -0.02314 2.05675 R4 2.63248 0.01144 0.00000 -0.00260 -0.00269 2.62980 R5 2.07988 -0.00963 0.00000 -0.02313 -0.02313 2.05674 R6 2.08319 -0.00973 0.00000 -0.02469 -0.02469 2.05850 R7 4.08580 0.00073 0.00000 0.13874 0.13882 4.22462 R8 2.81666 0.01096 0.00000 0.03517 0.03511 2.85177 R9 2.08316 -0.00973 0.00000 -0.02466 -0.02466 2.05849 R10 4.08686 0.00074 0.00000 0.13877 0.13885 4.22571 R11 2.81668 0.01093 0.00000 0.03512 0.03506 2.85173 R12 2.81415 -0.00873 0.00000 -0.01694 -0.01697 2.79718 R13 2.66259 -0.00562 0.00000 -0.01703 -0.01697 2.64562 R14 2.30653 -0.02764 0.00000 -0.03307 -0.03307 2.27345 R15 2.66163 0.00577 0.00000 -0.02253 -0.02250 2.63913 R16 2.06537 -0.00736 0.00000 -0.01876 -0.01872 2.04665 R17 2.81432 -0.00873 0.00000 -0.01698 -0.01700 2.79731 R18 2.06538 -0.00736 0.00000 -0.01875 -0.01871 2.04667 R19 2.66254 -0.00563 0.00000 -0.01709 -0.01703 2.64551 R20 2.30653 -0.02765 0.00000 -0.03308 -0.03308 2.27345 R21 4.21471 0.00308 0.00000 0.05576 0.05577 4.27049 R22 4.21741 0.00305 0.00000 0.05512 0.05515 4.27256 R23 2.12106 -0.01487 0.00000 -0.04523 -0.04529 2.07578 R24 2.12803 -0.01587 0.00000 -0.04739 -0.04739 2.08065 R25 2.87804 0.01300 0.00000 0.04903 0.04910 2.92714 R26 2.12108 -0.01488 0.00000 -0.04524 -0.04530 2.07578 R27 2.12806 -0.01587 0.00000 -0.04742 -0.04742 2.08064 A1 2.06329 0.00024 0.00000 0.00575 0.00559 2.06889 A2 2.10006 -0.00018 0.00000 -0.00411 -0.00438 2.09568 A3 2.10722 -0.00047 0.00000 -0.00727 -0.00750 2.09972 A4 2.06324 0.00024 0.00000 0.00577 0.00562 2.06886 A5 2.10009 -0.00018 0.00000 -0.00413 -0.00439 2.09569 A6 2.10723 -0.00047 0.00000 -0.00729 -0.00751 2.09971 A7 2.09386 -0.00047 0.00000 -0.00888 -0.00906 2.08480 A8 1.68882 0.00435 0.00000 0.02092 0.02089 1.70970 A9 2.09312 0.00082 0.00000 0.00322 0.00342 2.09654 A10 1.71116 0.00047 0.00000 0.00132 0.00157 1.71272 A11 2.02898 -0.00143 0.00000 0.00397 0.00396 2.03294 A12 1.65505 -0.00217 0.00000 -0.01844 -0.01862 1.63643 A13 2.09399 -0.00047 0.00000 -0.00891 -0.00910 2.08489 A14 1.68872 0.00435 0.00000 0.02097 0.02094 1.70966 A15 2.09313 0.00082 0.00000 0.00323 0.00344 2.09656 A16 1.71095 0.00047 0.00000 0.00137 0.00162 1.71257 A17 2.02913 -0.00143 0.00000 0.00393 0.00393 2.03305 A18 1.65464 -0.00216 0.00000 -0.01839 -0.01857 1.63607 A19 1.90268 -0.00738 0.00000 -0.01902 -0.01947 1.88322 A20 2.35204 -0.01749 0.00000 -0.05796 -0.05783 2.29421 A21 2.02842 0.02488 0.00000 0.07716 0.07727 2.10569 A22 1.74512 -0.00053 0.00000 -0.01322 -0.01320 1.73193 A23 1.87776 0.00031 0.00000 -0.00395 -0.00396 1.87380 A24 1.54651 0.00038 0.00000 -0.00840 -0.00834 1.53817 A25 1.86758 0.00156 0.00000 0.00743 0.00729 1.87487 A26 2.10351 -0.00287 0.00000 -0.00722 -0.00734 2.09617 A27 2.20167 0.00102 0.00000 0.01172 0.01162 2.21329 A28 1.87740 0.00033 0.00000 -0.00374 -0.00375 1.87365 A29 1.74601 -0.00054 0.00000 -0.01334 -0.01332 1.73268 A30 1.54680 0.00038 0.00000 -0.00856 -0.00850 1.53829 A31 1.86739 0.00156 0.00000 0.00750 0.00735 1.87475 A32 2.20177 0.00101 0.00000 0.01168 0.01158 2.21334 A33 2.10322 -0.00287 0.00000 -0.00719 -0.00731 2.09591 A34 1.90274 -0.00738 0.00000 -0.01903 -0.01947 1.88327 A35 2.35199 -0.01750 0.00000 -0.05800 -0.05788 2.29411 A36 2.02842 0.02489 0.00000 0.07721 0.07732 2.10574 A37 1.88433 0.01161 0.00000 0.02257 0.02215 1.90649 A38 1.82636 0.00032 0.00000 0.00536 0.00536 1.83172 A39 1.82492 0.00033 0.00000 0.00557 0.00556 1.83049 A40 1.92116 0.00036 0.00000 0.00289 0.00297 1.92413 A41 1.87554 0.00026 0.00000 -0.00315 -0.00314 1.87240 A42 1.98195 -0.00252 0.00000 -0.00886 -0.00894 1.97301 A43 1.85789 -0.00155 0.00000 -0.00794 -0.00796 1.84992 A44 1.91885 0.00154 0.00000 0.01067 0.01057 1.92942 A45 1.90376 0.00195 0.00000 0.00606 0.00618 1.90994 A46 1.74467 0.00201 0.00000 0.02228 0.02224 1.76691 A47 1.98204 -0.00252 0.00000 -0.00888 -0.00896 1.97308 A48 1.92151 0.00036 0.00000 0.00275 0.00282 1.92434 A49 1.87535 0.00026 0.00000 -0.00308 -0.00307 1.87228 A50 1.91875 0.00154 0.00000 0.01071 0.01061 1.92936 A51 1.90371 0.00195 0.00000 0.00609 0.00620 1.90991 A52 1.85777 -0.00155 0.00000 -0.00791 -0.00793 1.84984 A53 1.74445 0.00201 0.00000 0.02236 0.02232 1.76677 D1 0.00032 0.00000 0.00000 -0.00004 -0.00004 0.00028 D2 2.97304 -0.00278 0.00000 -0.03813 -0.03828 2.93476 D3 -2.97256 0.00277 0.00000 0.03806 0.03821 -2.93435 D4 0.00017 0.00000 0.00000 -0.00003 -0.00003 0.00014 D5 -2.95322 0.00012 0.00000 -0.00139 -0.00124 -2.95447 D6 -1.14960 0.00326 0.00000 0.01094 0.01116 -1.13844 D7 0.58747 0.00353 0.00000 0.00271 0.00278 0.59025 D8 0.01893 -0.00263 0.00000 -0.03934 -0.03927 -0.02034 D9 1.82256 0.00050 0.00000 -0.02700 -0.02687 1.79569 D10 -2.72356 0.00077 0.00000 -0.03524 -0.03525 -2.75881 D11 2.95380 -0.00013 0.00000 0.00126 0.00111 2.95492 D12 1.14990 -0.00326 0.00000 -0.01099 -0.01120 1.13870 D13 -0.58771 -0.00352 0.00000 -0.00267 -0.00274 -0.59044 D14 -0.01820 0.00263 0.00000 0.03919 0.03913 0.02092 D15 -1.82210 -0.00050 0.00000 0.02694 0.02681 -1.79529 D16 2.72347 -0.00076 0.00000 0.03526 0.03527 2.75875 D17 -1.00468 0.00233 0.00000 0.01449 0.01442 -0.99026 D18 0.94230 0.00393 0.00000 0.01604 0.01590 0.95819 D19 3.04993 0.00103 0.00000 0.00605 0.00603 3.05596 D20 -3.12794 0.00167 0.00000 0.01838 0.01831 -3.10963 D21 -1.18096 0.00327 0.00000 0.01993 0.01979 -1.16118 D22 0.92666 0.00037 0.00000 0.00994 0.00992 0.93659 D23 1.10618 0.00349 0.00000 0.01784 0.01772 1.12391 D24 3.05316 0.00509 0.00000 0.01939 0.01920 3.07236 D25 -1.12239 0.00220 0.00000 0.00940 0.00933 -1.11306 D26 0.56176 0.00256 0.00000 -0.00181 -0.00170 0.56006 D27 2.72170 0.00301 0.00000 0.00788 0.00782 2.72952 D28 -1.54516 0.00151 0.00000 -0.00177 -0.00181 -1.54697 D29 -2.96539 -0.00052 0.00000 -0.00845 -0.00833 -2.97372 D30 -0.80545 -0.00007 0.00000 0.00124 0.00119 -0.80426 D31 1.21088 -0.00158 0.00000 -0.00842 -0.00844 1.20243 D32 -1.19508 -0.00138 0.00000 -0.01581 -0.01556 -1.21063 D33 0.96487 -0.00093 0.00000 -0.00613 -0.00604 0.95883 D34 2.98119 -0.00244 0.00000 -0.01578 -0.01567 2.96552 D35 -0.94372 -0.00392 0.00000 -0.01595 -0.01581 -0.95953 D36 1.00321 -0.00234 0.00000 -0.01448 -0.01441 0.98880 D37 -3.05152 -0.00103 0.00000 -0.00598 -0.00596 -3.05749 D38 1.17960 -0.00327 0.00000 -0.01986 -0.01972 1.15988 D39 3.12653 -0.00168 0.00000 -0.01839 -0.01832 3.10821 D40 -0.92820 -0.00037 0.00000 -0.00989 -0.00988 -0.93808 D41 -3.05450 -0.00509 0.00000 -0.01933 -0.01914 -3.07363 D42 -1.10756 -0.00350 0.00000 -0.01785 -0.01774 -1.12530 D43 1.12089 -0.00220 0.00000 -0.00936 -0.00929 1.11160 D44 -2.72204 -0.00301 0.00000 -0.00788 -0.00782 -2.72986 D45 1.54477 -0.00151 0.00000 0.00178 0.00181 1.54658 D46 -0.56230 -0.00256 0.00000 0.00188 0.00177 -0.56053 D47 0.80433 0.00008 0.00000 -0.00108 -0.00103 0.80330 D48 -1.21206 0.00158 0.00000 0.00858 0.00861 -1.20345 D49 2.96407 0.00053 0.00000 0.00868 0.00856 2.97263 D50 -0.96556 0.00094 0.00000 0.00621 0.00612 -0.95944 D51 -2.98195 0.00244 0.00000 0.01587 0.01576 -2.96619 D52 1.19417 0.00139 0.00000 0.01597 0.01571 1.20989 D53 1.94918 -0.00104 0.00000 -0.03909 -0.03912 1.91005 D54 -0.00570 -0.00166 0.00000 -0.03181 -0.03174 -0.03743 D55 -2.68793 -0.00154 0.00000 -0.05861 -0.05835 -2.74628 D56 -1.20257 0.00098 0.00000 -0.01559 -0.01598 -1.21855 D57 3.12574 0.00037 0.00000 -0.00830 -0.00860 3.11715 D58 0.44351 0.00048 0.00000 -0.03510 -0.03521 0.40830 D59 0.00920 0.00276 0.00000 0.05185 0.05244 0.06164 D60 -3.12436 0.00140 0.00000 0.03401 0.03309 -3.09126 D61 0.00083 0.00000 0.00000 -0.00003 -0.00003 0.00080 D62 -1.86205 -0.00019 0.00000 0.01340 0.01347 -1.84857 D63 1.77311 0.00124 0.00000 -0.00889 -0.00897 1.76414 D64 1.86293 0.00019 0.00000 -0.01343 -0.01350 1.84943 D65 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D66 -2.64797 0.00143 0.00000 -0.02229 -0.02244 -2.67041 D67 -1.77133 -0.00124 0.00000 0.00878 0.00886 -1.76247 D68 2.64898 -0.00143 0.00000 0.02221 0.02236 2.67134 D69 0.00095 0.00000 0.00000 -0.00009 -0.00008 0.00087 D70 -0.67674 -0.00030 0.00000 0.01005 0.00992 -0.66682 D71 -2.43573 0.00034 0.00000 0.03107 0.03071 -2.40502 D72 1.25865 0.00065 0.00000 0.00152 0.00127 1.25992 D73 -1.94918 0.00102 0.00000 0.03889 0.03892 -1.91026 D74 1.20261 -0.00100 0.00000 0.01536 0.01576 1.21837 D75 0.00560 0.00166 0.00000 0.03181 0.03174 0.03733 D76 -3.12580 -0.00036 0.00000 0.00828 0.00858 -3.11723 D77 2.68713 0.00154 0.00000 0.05866 0.05841 2.74554 D78 -0.44427 -0.00048 0.00000 0.03514 0.03525 -0.40902 D79 0.67782 0.00030 0.00000 -0.01006 -0.00993 0.66789 D80 -1.25735 -0.00066 0.00000 -0.00167 -0.00142 -1.25877 D81 2.43798 -0.00036 0.00000 -0.03132 -0.03096 2.40702 D82 -0.00916 -0.00276 0.00000 -0.05185 -0.05244 -0.06161 D83 3.12436 -0.00140 0.00000 -0.03400 -0.03307 3.09129 D84 0.35050 -0.00089 0.00000 -0.00068 -0.00095 0.34954 D85 -0.35268 0.00089 0.00000 0.00073 0.00101 -0.35167 D86 0.59071 0.00025 0.00000 0.01774 0.01778 0.60849 D87 2.61821 -0.00011 0.00000 0.01110 0.01119 2.62940 D88 -1.60528 0.00213 0.00000 0.01942 0.01955 -1.58573 D89 0.00042 0.00000 0.00000 -0.00006 -0.00006 0.00036 D90 -2.16102 0.00019 0.00000 -0.00543 -0.00534 -2.16636 D91 2.09130 0.00006 0.00000 -0.00547 -0.00544 2.08586 D92 2.16142 -0.00019 0.00000 0.00547 0.00538 2.16680 D93 -0.00003 0.00000 0.00000 0.00011 0.00011 0.00008 D94 -2.03089 -0.00012 0.00000 0.00007 0.00000 -2.03089 D95 -2.09068 -0.00006 0.00000 0.00543 0.00541 -2.08527 D96 2.03106 0.00013 0.00000 0.00007 0.00014 2.03120 D97 0.00020 0.00000 0.00000 0.00003 0.00003 0.00023 D98 -0.58914 -0.00026 0.00000 -0.01785 -0.01789 -0.60703 D99 1.60715 -0.00214 0.00000 -0.01963 -0.01975 1.58740 D100 -2.61652 0.00011 0.00000 -0.01124 -0.01133 -2.62785 Item Value Threshold Converged? Maximum Force 0.027647 0.000450 NO RMS Force 0.005993 0.000300 NO Maximum Displacement 0.131450 0.001800 NO RMS Displacement 0.028818 0.001200 NO Predicted change in Energy=-1.055765D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.878724 -0.699567 1.472026 2 6 0 0.878825 0.701344 1.471379 3 6 0 1.310704 1.365598 0.327317 4 6 0 1.310807 -1.364960 0.328743 5 1 0 0.371806 -1.244563 2.266124 6 1 0 0.372103 1.247159 2.265036 7 1 0 1.155000 2.440266 0.241024 8 1 0 1.154623 -2.439611 0.243158 9 6 0 -1.490958 -1.141754 -0.266002 10 6 0 -0.317351 -0.698148 -1.051413 11 6 0 -0.317791 0.698420 -1.051326 12 6 0 -1.491730 1.141033 -0.265721 13 8 0 -2.136081 -0.000603 0.225517 14 1 0 0.106710 -1.346922 -1.807881 15 1 0 0.105192 1.347602 -1.808059 16 8 0 -1.911466 2.239439 -0.011409 17 8 0 -1.910031 -2.240470 -0.011928 18 6 0 2.408726 -0.774612 -0.521762 19 1 0 2.343840 -1.160840 -1.548025 20 1 0 3.366288 -1.140490 -0.119921 21 6 0 2.408484 0.774365 -0.522787 22 1 0 2.343390 1.159155 -1.549580 23 1 0 3.366032 1.141045 -0.121646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400911 0.000000 3 C 2.400390 1.391629 0.000000 4 C 1.391596 2.400383 2.730558 0.000000 5 H 1.088384 2.162231 3.384294 2.156308 0.000000 6 H 2.162238 1.088381 2.156329 3.384311 2.491723 7 H 3.383822 2.147999 1.089313 3.809425 4.276961 8 H 2.148020 3.383812 3.809338 1.089309 2.476557 9 C 2.971810 3.468627 3.806329 2.872877 3.145174 10 C 2.792550 3.123122 2.968249 2.236149 3.432136 11 C 3.123031 2.792122 2.235571 2.968916 3.905919 12 C 3.467942 2.971595 2.873283 3.806258 3.946401 13 O 3.336372 3.336849 3.709069 3.708525 3.464247 14 H 3.431160 3.942727 3.656013 2.452618 4.083903 15 H 3.943122 3.430871 2.452226 3.657516 4.836256 16 O 4.315495 3.514274 3.355698 4.846693 4.747500 17 O 3.514776 4.316502 4.846849 3.355051 3.374630 18 C 2.514305 2.914044 2.550899 1.509072 3.484568 19 H 3.388222 3.838073 3.311672 2.151995 4.294609 20 H 2.986082 3.480238 3.271991 2.115819 3.830270 21 C 2.914090 2.514336 1.509090 2.550825 4.000269 22 H 3.837994 3.388324 2.152163 3.311417 4.921850 23 H 3.480567 2.986178 2.115742 3.272134 4.511980 6 7 8 9 10 6 H 0.000000 7 H 2.476501 0.000000 8 H 4.276985 4.879878 0.000000 9 C 3.947664 4.482079 2.990447 0.000000 10 C 3.906201 3.699710 2.622082 1.480206 0.000000 11 C 3.431520 2.621700 3.700126 2.319330 1.396569 12 C 3.144816 2.991651 4.481424 2.282787 2.319282 13 O 3.465189 4.097474 4.096072 1.400000 2.329141 14 H 4.836150 4.431672 2.549284 2.229804 1.083042 15 H 4.083067 2.548480 4.433033 3.335046 2.221746 16 O 3.373650 3.083386 5.599930 3.416740 3.500319 17 O 4.749343 5.600687 3.081693 1.203060 2.448655 18 C 4.000205 3.533994 2.220383 3.925270 2.778106 19 H 4.921956 4.193090 2.501566 4.043467 2.746388 20 H 4.511544 4.223966 2.590561 4.859442 3.825251 21 C 3.484586 2.220327 3.533905 4.352366 3.142915 22 H 4.294766 2.501955 4.192636 4.652309 3.282879 23 H 3.830289 2.590012 4.224276 5.368645 4.220712 11 12 13 14 15 11 C 0.000000 12 C 1.480275 0.000000 13 O 2.329193 1.399941 0.000000 14 H 2.221711 3.335145 3.313215 0.000000 15 H 1.083050 2.229717 3.313064 2.694525 0.000000 16 O 2.448666 1.203058 2.263708 4.490248 2.844334 17 O 3.500379 3.416717 2.263732 2.844489 4.490153 18 C 3.143909 4.353023 4.670416 2.698318 3.385945 19 H 3.284485 4.653442 4.955936 2.259846 3.372158 20 H 4.221558 5.369073 5.629808 3.676503 4.435669 21 C 2.778074 3.925836 4.670503 3.383709 2.699199 22 H 2.746347 4.044350 4.955973 3.368958 2.260941 23 H 3.825020 4.859897 5.630020 4.433570 3.676918 16 17 18 19 20 16 O 0.000000 17 O 4.479910 0.000000 18 C 5.292355 4.589154 0.000000 19 H 5.659569 4.649797 1.098453 0.000000 20 H 6.268204 5.390841 1.101031 1.756501 0.000000 21 C 4.590197 5.291481 1.548978 2.190962 2.178615 22 H 4.651536 5.658040 2.190921 2.319996 2.894584 23 H 5.391716 6.267657 2.178593 2.894497 2.281536 21 22 23 21 C 0.000000 22 H 1.098456 0.000000 23 H 1.101030 1.756451 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 -0.908914 0.699549 1.459043 2 6 0 -0.909095 -0.701361 1.458317 3 6 0 -1.313261 -1.365524 0.304121 4 6 0 -1.313212 1.365033 0.305694 5 1 0 -0.421286 1.244468 2.265183 6 1 0 -0.421727 -1.247255 2.263951 7 1 0 -1.155592 -2.440199 0.221554 8 1 0 -1.154934 2.439678 0.223966 9 6 0 1.502084 1.141664 -0.221220 10 6 0 0.347759 0.698182 -1.034771 11 6 0 0.348102 -0.698386 -1.034751 12 6 0 1.502694 -1.141123 -0.221046 13 8 0 2.135070 0.000442 0.285674 14 1 0 -0.057863 1.347026 -1.801225 15 1 0 -0.056525 -1.347499 -1.801515 16 8 0 1.916090 -2.239572 0.043269 17 8 0 1.914974 2.240337 0.042962 18 6 0 -2.390310 0.774807 -0.571113 19 1 0 -2.300630 1.161086 -1.595488 20 1 0 -3.357273 1.140730 -0.192496 21 6 0 -2.390148 -0.774170 -0.572217 22 1 0 -2.300301 -1.158910 -1.597160 23 1 0 -3.357130 -1.140805 -0.194340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2328526 0.8529382 0.6482566 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.0771708388 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.29D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo 631G opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.000024 0.009372 0.000039 Ang= -1.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682047101 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003551856 0.000467463 0.005234778 2 6 0.003554985 -0.000464863 0.005229826 3 6 -0.006348198 0.001203652 -0.002517997 4 6 -0.006347678 -0.001188733 -0.002525481 5 1 -0.000616712 0.000736689 -0.001721132 6 1 -0.000617573 -0.000737858 -0.001720988 7 1 0.000775566 -0.001073623 0.001639175 8 1 0.000783361 0.001072222 0.001644016 9 6 -0.006238834 -0.001937844 0.001595466 10 6 0.000581711 -0.001748362 -0.000639739 11 6 0.000583698 0.001738105 -0.000629140 12 6 -0.006239336 0.001937464 0.001600114 13 8 0.007177147 0.000002367 0.000261710 14 1 -0.002032795 0.000933007 -0.000076375 15 1 -0.002008268 -0.000943151 -0.000073441 16 8 0.002644703 0.000096037 -0.002956877 17 8 0.002643221 -0.000092877 -0.002958029 18 6 0.004275302 -0.003622491 -0.002167383 19 1 0.001376975 -0.000448685 0.002352164 20 1 -0.001575116 0.000248170 -0.000876494 21 6 0.004294249 0.003614281 -0.002170773 22 1 0.001354879 0.000463001 0.002354148 23 1 -0.001573145 -0.000253969 -0.000877546 ------------------------------------------------------------------- Cartesian Forces: Max 0.007177147 RMS 0.002633368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004797633 RMS 0.001047245 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02758 0.00074 0.00163 0.00522 0.00698 Eigenvalues --- 0.00834 0.00992 0.01411 0.01428 0.01496 Eigenvalues --- 0.01500 0.01656 0.02009 0.02170 0.02630 Eigenvalues --- 0.02868 0.02870 0.03231 0.03673 0.03815 Eigenvalues --- 0.03890 0.04022 0.04142 0.04424 0.04574 Eigenvalues --- 0.05127 0.05736 0.06040 0.06943 0.07278 Eigenvalues --- 0.07869 0.09236 0.10658 0.11604 0.11937 Eigenvalues --- 0.12495 0.13130 0.15142 0.16609 0.22663 Eigenvalues --- 0.23055 0.23264 0.24426 0.25521 0.25705 Eigenvalues --- 0.26206 0.27746 0.28359 0.28936 0.29234 Eigenvalues --- 0.31375 0.32603 0.32726 0.32936 0.33072 Eigenvalues --- 0.33375 0.33451 0.34090 0.40290 0.41597 Eigenvalues --- 0.43839 0.80586 0.82084 Eigenvectors required to have negative eigenvalues: R7 R10 D13 D7 D26 1 -0.52027 -0.51986 -0.14693 0.14691 0.14019 D46 D10 D16 D66 D68 1 -0.14015 0.13964 -0.13964 0.13944 -0.13920 RFO step: Lambda0=5.688791796D-05 Lambda=-2.48517747D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02068041 RMS(Int)= 0.00085342 Iteration 2 RMS(Cart)= 0.00098140 RMS(Int)= 0.00026606 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00026606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64734 -0.00056 0.00000 0.00279 0.00272 2.65006 R2 2.62974 0.00229 0.00000 -0.00062 -0.00065 2.62908 R3 2.05675 -0.00133 0.00000 -0.00303 -0.00303 2.05371 R4 2.62980 0.00228 0.00000 -0.00066 -0.00070 2.62910 R5 2.05674 -0.00133 0.00000 -0.00303 -0.00303 2.05371 R6 2.05850 -0.00130 0.00000 -0.00330 -0.00330 2.05520 R7 4.22462 0.00107 0.00000 0.05000 0.05008 4.27470 R8 2.85177 0.00247 0.00000 0.01093 0.01077 2.86254 R9 2.05849 -0.00130 0.00000 -0.00330 -0.00330 2.05520 R10 4.22571 0.00107 0.00000 0.04959 0.04967 4.27538 R11 2.85173 0.00247 0.00000 0.01094 0.01078 2.86251 R12 2.79718 -0.00051 0.00000 -0.00151 -0.00153 2.79565 R13 2.64562 -0.00036 0.00000 -0.00096 -0.00089 2.64473 R14 2.27345 -0.00146 0.00000 -0.00109 -0.00109 2.27237 R15 2.63913 0.00145 0.00000 -0.00498 -0.00521 2.63392 R16 2.04665 -0.00098 0.00000 -0.00273 -0.00273 2.04393 R17 2.79731 -0.00051 0.00000 -0.00157 -0.00160 2.79571 R18 2.04667 -0.00098 0.00000 -0.00273 -0.00273 2.04394 R19 2.64551 -0.00037 0.00000 -0.00091 -0.00085 2.64466 R20 2.27345 -0.00146 0.00000 -0.00108 -0.00108 2.27237 R21 4.27049 0.00129 0.00000 0.11330 0.11336 4.38385 R22 4.27256 0.00128 0.00000 0.11191 0.11197 4.38453 R23 2.07578 -0.00173 0.00000 -0.00544 -0.00551 2.07027 R24 2.08065 -0.00177 0.00000 -0.00447 -0.00447 2.07617 R25 2.92714 0.00316 0.00000 0.01677 0.01698 2.94413 R26 2.07578 -0.00173 0.00000 -0.00544 -0.00550 2.07028 R27 2.08064 -0.00177 0.00000 -0.00447 -0.00447 2.07617 A1 2.06889 0.00006 0.00000 -0.00006 -0.00014 2.06875 A2 2.09568 -0.00006 0.00000 -0.00434 -0.00476 2.09092 A3 2.09972 -0.00022 0.00000 -0.00375 -0.00415 2.09558 A4 2.06886 0.00006 0.00000 -0.00003 -0.00012 2.06874 A5 2.09569 -0.00006 0.00000 -0.00435 -0.00477 2.09092 A6 2.09971 -0.00022 0.00000 -0.00376 -0.00415 2.09556 A7 2.08480 -0.00027 0.00000 -0.00809 -0.00842 2.07639 A8 1.70970 0.00152 0.00000 0.01766 0.01777 1.72747 A9 2.09654 -0.00008 0.00000 -0.00791 -0.00802 2.08852 A10 1.71272 0.00019 0.00000 0.00901 0.00907 1.72180 A11 2.03294 -0.00016 0.00000 0.00316 0.00298 2.03592 A12 1.63643 -0.00044 0.00000 0.00596 0.00592 1.64236 A13 2.08489 -0.00027 0.00000 -0.00815 -0.00848 2.07641 A14 1.70966 0.00152 0.00000 0.01773 0.01784 1.72749 A15 2.09656 -0.00008 0.00000 -0.00794 -0.00805 2.08851 A16 1.71257 0.00019 0.00000 0.00916 0.00923 1.72179 A17 2.03305 -0.00016 0.00000 0.00311 0.00293 2.03598 A18 1.63607 -0.00044 0.00000 0.00612 0.00609 1.64216 A19 1.88322 -0.00147 0.00000 -0.00749 -0.00874 1.87448 A20 2.29421 -0.00333 0.00000 -0.01145 -0.01083 2.28338 A21 2.10569 0.00480 0.00000 0.01894 0.01957 2.12526 A22 1.73193 -0.00016 0.00000 -0.01660 -0.01659 1.71534 A23 1.87380 -0.00003 0.00000 -0.00290 -0.00291 1.87089 A24 1.53817 0.00033 0.00000 0.01766 0.01772 1.55589 A25 1.87487 0.00031 0.00000 0.00199 0.00153 1.87640 A26 2.09617 -0.00065 0.00000 -0.00082 -0.00031 2.09586 A27 2.21329 0.00022 0.00000 -0.00172 -0.00178 2.21151 A28 1.87365 -0.00002 0.00000 -0.00274 -0.00275 1.87091 A29 1.73268 -0.00017 0.00000 -0.01692 -0.01691 1.71577 A30 1.53829 0.00032 0.00000 0.01745 0.01751 1.55580 A31 1.87475 0.00031 0.00000 0.00206 0.00160 1.87635 A32 2.21334 0.00022 0.00000 -0.00175 -0.00181 2.21153 A33 2.09591 -0.00065 0.00000 -0.00069 -0.00018 2.09573 A34 1.88327 -0.00147 0.00000 -0.00751 -0.00876 1.87450 A35 2.29411 -0.00333 0.00000 -0.01141 -0.01078 2.28333 A36 2.10574 0.00480 0.00000 0.01893 0.01955 2.12529 A37 1.90649 0.00222 0.00000 0.00419 0.00237 1.90886 A38 1.83172 0.00000 0.00000 -0.01704 -0.01714 1.81458 A39 1.83049 0.00001 0.00000 -0.01641 -0.01651 1.81398 A40 1.92413 0.00000 0.00000 0.00295 0.00271 1.92684 A41 1.87240 0.00007 0.00000 -0.00358 -0.00350 1.86890 A42 1.97301 -0.00061 0.00000 -0.00443 -0.00452 1.96849 A43 1.84992 -0.00034 0.00000 -0.00464 -0.00467 1.84526 A44 1.92942 0.00045 0.00000 0.00988 0.01021 1.93963 A45 1.90994 0.00044 0.00000 -0.00069 -0.00079 1.90915 A46 1.76691 0.00042 0.00000 -0.00436 -0.00444 1.76247 A47 1.97308 -0.00061 0.00000 -0.00447 -0.00456 1.96852 A48 1.92434 0.00000 0.00000 0.00278 0.00253 1.92687 A49 1.87228 0.00007 0.00000 -0.00348 -0.00340 1.86888 A50 1.92936 0.00046 0.00000 0.00991 0.01024 1.93960 A51 1.90991 0.00044 0.00000 -0.00066 -0.00076 1.90915 A52 1.84984 -0.00034 0.00000 -0.00458 -0.00460 1.84524 A53 1.76677 0.00042 0.00000 -0.00419 -0.00428 1.76250 D1 0.00028 0.00000 0.00000 -0.00014 -0.00014 0.00014 D2 2.93476 -0.00123 0.00000 -0.04457 -0.04461 2.89015 D3 -2.93435 0.00123 0.00000 0.04436 0.04439 -2.88995 D4 0.00014 0.00000 0.00000 -0.00008 -0.00008 0.00006 D5 -2.95447 -0.00008 0.00000 -0.01119 -0.01100 -2.96546 D6 -1.13844 0.00100 0.00000 0.00827 0.00839 -1.13005 D7 0.59025 0.00138 0.00000 0.02444 0.02442 0.61467 D8 -0.02034 -0.00130 0.00000 -0.05587 -0.05573 -0.07606 D9 1.79569 -0.00022 0.00000 -0.03641 -0.03634 1.75935 D10 -2.75881 0.00017 0.00000 -0.02023 -0.02031 -2.77911 D11 2.95492 0.00008 0.00000 0.01089 0.01070 2.96562 D12 1.13870 -0.00100 0.00000 -0.00836 -0.00848 1.13022 D13 -0.59044 -0.00138 0.00000 -0.02430 -0.02429 -0.61473 D14 0.02092 0.00129 0.00000 0.05551 0.05537 0.07629 D15 -1.79529 0.00021 0.00000 0.03625 0.03619 -1.75910 D16 2.75875 -0.00017 0.00000 0.02031 0.02038 2.77913 D17 -0.99026 0.00076 0.00000 0.00738 0.00741 -0.98285 D18 0.95819 0.00103 0.00000 0.00202 0.00168 0.95987 D19 3.05596 0.00041 0.00000 0.00332 0.00333 3.05929 D20 -3.10963 0.00061 0.00000 0.00908 0.00912 -3.10051 D21 -1.16118 0.00087 0.00000 0.00372 0.00339 -1.15779 D22 0.93659 0.00026 0.00000 0.00501 0.00504 0.94163 D23 1.12391 0.00083 0.00000 0.00335 0.00347 1.12738 D24 3.07236 0.00109 0.00000 -0.00201 -0.00226 3.07010 D25 -1.11306 0.00048 0.00000 -0.00072 -0.00061 -1.11367 D26 0.56006 0.00111 0.00000 0.02170 0.02162 0.58168 D27 2.72952 0.00125 0.00000 0.03355 0.03365 2.76317 D28 -1.54697 0.00089 0.00000 0.02764 0.02763 -1.51934 D29 -2.97372 -0.00033 0.00000 -0.01491 -0.01506 -2.98878 D30 -0.80426 -0.00019 0.00000 -0.00307 -0.00302 -0.80728 D31 1.20243 -0.00055 0.00000 -0.00897 -0.00904 1.19339 D32 -1.21063 -0.00038 0.00000 -0.00112 -0.00118 -1.21181 D33 0.95883 -0.00024 0.00000 0.01073 0.01085 0.96968 D34 2.96552 -0.00060 0.00000 0.00482 0.00483 2.97036 D35 -0.95953 -0.00102 0.00000 -0.00154 -0.00120 -0.96073 D36 0.98880 -0.00076 0.00000 -0.00690 -0.00692 0.98188 D37 -3.05749 -0.00041 0.00000 -0.00276 -0.00277 -3.06025 D38 1.15988 -0.00087 0.00000 -0.00325 -0.00292 1.15696 D39 3.10821 -0.00061 0.00000 -0.00860 -0.00864 3.09957 D40 -0.93808 -0.00025 0.00000 -0.00446 -0.00449 -0.94256 D41 -3.07363 -0.00109 0.00000 0.00248 0.00273 -3.07091 D42 -1.12530 -0.00083 0.00000 -0.00288 -0.00299 -1.12830 D43 1.11160 -0.00048 0.00000 0.00127 0.00116 1.11276 D44 -2.72986 -0.00125 0.00000 -0.03356 -0.03366 -2.76352 D45 1.54658 -0.00089 0.00000 -0.02761 -0.02760 1.51898 D46 -0.56053 -0.00111 0.00000 -0.02159 -0.02150 -0.58203 D47 0.80330 0.00019 0.00000 0.00349 0.00344 0.80674 D48 -1.20345 0.00055 0.00000 0.00943 0.00950 -1.19395 D49 2.97263 0.00034 0.00000 0.01545 0.01560 2.98823 D50 -0.95944 0.00024 0.00000 -0.01056 -0.01068 -0.97013 D51 -2.96619 0.00060 0.00000 -0.00461 -0.00462 -2.97081 D52 1.20989 0.00038 0.00000 0.00141 0.00147 1.21136 D53 1.91005 -0.00083 0.00000 -0.06675 -0.06667 1.84338 D54 -0.03743 -0.00082 0.00000 -0.05751 -0.05735 -0.09479 D55 -2.74628 -0.00066 0.00000 -0.05600 -0.05577 -2.80205 D56 -1.21855 -0.00032 0.00000 -0.06747 -0.06750 -1.28605 D57 3.11715 -0.00031 0.00000 -0.05823 -0.05818 3.05897 D58 0.40830 -0.00015 0.00000 -0.05672 -0.05659 0.35170 D59 0.06164 0.00145 0.00000 0.09504 0.09509 0.15673 D60 -3.09126 0.00094 0.00000 0.09542 0.09558 -2.99569 D61 0.00080 0.00000 0.00000 -0.00028 -0.00028 0.00052 D62 -1.84857 0.00007 0.00000 0.01908 0.01923 -1.82935 D63 1.76414 0.00052 0.00000 0.01991 0.01996 1.78410 D64 1.84943 -0.00007 0.00000 -0.01937 -0.01951 1.82992 D65 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D66 -2.67041 0.00045 0.00000 0.00082 0.00073 -2.66969 D67 -1.76247 -0.00052 0.00000 -0.02062 -0.02067 -1.78315 D68 2.67134 -0.00045 0.00000 -0.00126 -0.00117 2.67017 D69 0.00087 0.00000 0.00000 -0.00043 -0.00043 0.00043 D70 -0.66682 0.00007 0.00000 0.01888 0.01854 -0.64829 D71 -2.40502 0.00011 0.00000 0.02787 0.02743 -2.37759 D72 1.25992 0.00034 0.00000 0.02866 0.02836 1.28828 D73 -1.91026 0.00082 0.00000 0.06671 0.06663 -1.84363 D74 1.21837 0.00031 0.00000 0.06737 0.06740 1.28577 D75 0.03733 0.00082 0.00000 0.05754 0.05738 0.09471 D76 -3.11723 0.00031 0.00000 0.05820 0.05815 -3.05908 D77 2.74554 0.00066 0.00000 0.05636 0.05613 2.80166 D78 -0.40902 0.00016 0.00000 0.05702 0.05690 -0.35213 D79 0.66789 -0.00007 0.00000 -0.01921 -0.01887 0.64902 D80 -1.25877 -0.00035 0.00000 -0.02902 -0.02873 -1.28750 D81 2.40702 -0.00011 0.00000 -0.02868 -0.02825 2.37877 D82 -0.06161 -0.00145 0.00000 -0.09505 -0.09510 -0.15670 D83 3.09129 -0.00094 0.00000 -0.09539 -0.09554 2.99575 D84 0.34954 -0.00042 0.00000 -0.02317 -0.02307 0.32647 D85 -0.35167 0.00042 0.00000 0.02388 0.02377 -0.32790 D86 0.60849 0.00015 0.00000 0.01426 0.01424 0.62273 D87 2.62940 0.00005 0.00000 0.00898 0.00891 2.63831 D88 -1.58573 0.00061 0.00000 0.01069 0.01064 -1.57509 D89 0.00036 0.00000 0.00000 -0.00011 -0.00011 0.00025 D90 -2.16636 0.00011 0.00000 -0.00806 -0.00794 -2.17430 D91 2.08586 -0.00001 0.00000 -0.00785 -0.00783 2.07802 D92 2.16680 -0.00011 0.00000 0.00808 0.00796 2.17476 D93 0.00008 0.00000 0.00000 0.00012 0.00013 0.00021 D94 -2.03089 -0.00011 0.00000 0.00034 0.00023 -2.03066 D95 -2.08527 0.00001 0.00000 0.00776 0.00774 -2.07752 D96 2.03120 0.00012 0.00000 -0.00020 -0.00009 2.03111 D97 0.00023 0.00000 0.00000 0.00002 0.00002 0.00025 D98 -0.60703 -0.00016 0.00000 -0.01479 -0.01477 -0.62179 D99 1.58740 -0.00062 0.00000 -0.01136 -0.01132 1.57608 D100 -2.62785 -0.00005 0.00000 -0.00957 -0.00950 -2.63735 Item Value Threshold Converged? Maximum Force 0.004798 0.000450 NO RMS Force 0.001047 0.000300 NO Maximum Displacement 0.135818 0.001800 NO RMS Displacement 0.020678 0.001200 NO Predicted change in Energy=-1.391900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.899571 -0.700355 1.481105 2 6 0 0.899579 0.701995 1.480522 3 6 0 1.309066 1.366003 0.328560 4 6 0 1.309206 -1.365334 0.329767 5 1 0 0.372339 -1.240140 2.263247 6 1 0 0.372403 1.242443 2.262243 7 1 0 1.157258 2.440599 0.257857 8 1 0 1.157272 -2.439962 0.259862 9 6 0 -1.496215 -1.142282 -0.262931 10 6 0 -0.338496 -0.696956 -1.069146 11 6 0 -0.338804 0.696856 -1.069205 12 6 0 -1.496724 1.141675 -0.262939 13 8 0 -2.080040 -0.000410 0.297389 14 1 0 0.070545 -1.343442 -1.833736 15 1 0 0.069617 1.343478 -1.834020 16 8 0 -1.931199 2.242903 -0.051983 17 8 0 -1.930273 -2.243675 -0.051984 18 6 0 2.417248 -0.778991 -0.520520 19 1 0 2.365609 -1.174524 -1.540860 20 1 0 3.367980 -1.143327 -0.107690 21 6 0 2.417041 0.778973 -0.521366 22 1 0 2.365084 1.173352 -1.542143 23 1 0 3.367778 1.144009 -0.109168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402350 0.000000 3 C 2.401226 1.391260 0.000000 4 C 1.391250 2.401225 2.731337 0.000000 5 H 1.086778 2.159289 3.378232 2.152147 0.000000 6 H 2.159293 1.086778 2.152147 3.378249 2.482583 7 H 3.380582 2.141040 1.087567 3.809644 4.264449 8 H 2.141046 3.380579 3.809610 1.087564 2.463584 9 C 2.996123 3.490102 3.809325 2.876009 3.143667 10 C 2.834890 3.160807 2.987280 2.262434 3.450388 11 C 3.160673 2.834559 2.262074 2.987589 3.919556 12 C 3.489555 2.995871 2.876222 3.809152 3.943102 13 O 3.281645 3.281967 3.654326 3.653909 3.378712 14 H 3.476926 3.981886 3.681107 2.493092 4.109382 15 H 3.981976 3.476568 2.492688 3.681877 4.853279 16 O 4.361925 3.568792 3.378326 4.864703 4.774743 17 O 3.569344 4.362752 4.864967 3.378082 3.416050 18 C 2.513171 2.915614 2.559297 1.514775 3.484777 19 H 3.392105 3.846988 3.326453 2.156767 4.295191 20 H 2.968760 3.467078 3.275084 2.116413 3.821594 21 C 2.915651 2.513200 1.514790 2.559254 4.001462 22 H 3.846886 3.392106 2.156807 3.326237 4.927166 23 H 3.467376 2.968922 2.116408 3.275239 4.503907 6 7 8 9 10 6 H 0.000000 7 H 2.463563 0.000000 8 H 4.264465 4.880562 0.000000 9 C 3.944002 4.488783 2.999713 0.000000 10 C 3.919796 3.720547 2.653612 1.479395 0.000000 11 C 3.449931 2.653287 3.720792 2.317781 1.393812 12 C 3.143300 3.000342 4.488334 2.283958 2.317764 13 O 3.379321 4.054650 4.053766 1.399529 2.320683 14 H 4.853346 4.458102 2.601247 2.227696 1.081599 15 H 4.108681 2.600497 4.458896 3.331539 2.216971 16 O 3.415134 3.110249 5.618285 3.419531 3.494867 17 O 4.776084 5.618832 3.109455 1.202485 2.441456 18 C 4.001419 3.543897 2.226064 3.938721 2.811022 19 H 4.927291 4.214808 2.510779 4.067902 2.786175 20 H 4.503550 4.226753 2.589128 4.866671 3.855076 21 C 3.484800 2.226038 3.543851 4.367103 3.173549 22 H 4.295219 2.510928 4.214507 4.680617 3.321314 23 H 3.821721 2.588870 4.226981 5.376728 4.248197 11 12 13 14 15 11 C 0.000000 12 C 1.479428 0.000000 13 O 2.320703 1.399494 0.000000 14 H 2.216955 3.331598 3.312166 0.000000 15 H 1.081605 2.227655 3.312093 2.686920 0.000000 16 O 2.441460 1.202486 2.275229 4.476996 2.826285 17 O 3.494887 3.419512 2.275243 2.826363 4.476927 18 C 3.174114 4.367434 4.636891 2.747754 3.426591 19 H 3.322404 4.681397 4.951918 2.319834 3.420212 20 H 4.248650 5.376865 5.581332 3.727246 4.477009 21 C 2.810970 3.939022 4.636975 3.425347 2.748113 22 H 2.785988 4.068283 4.951840 3.418214 2.320195 23 H 3.854915 4.866933 5.581551 4.475857 3.727300 16 17 18 19 20 16 O 0.000000 17 O 4.486578 0.000000 18 C 5.316047 4.611481 0.000000 19 H 5.688420 4.670593 1.095539 0.000000 20 H 6.288955 5.411594 1.098664 1.749200 0.000000 21 C 4.612007 5.315624 1.557964 2.204124 2.184182 22 H 4.671463 5.687419 2.204104 2.347876 2.903525 23 H 5.412023 6.288801 2.184182 2.903391 2.287337 21 22 23 21 C 0.000000 22 H 1.095545 0.000000 23 H 1.098663 1.749192 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 -0.937331 0.700556 1.463030 2 6 0 -0.937517 -0.701794 1.462488 3 6 0 -1.312223 -1.365784 0.298737 4 6 0 -1.312017 1.365553 0.299860 5 1 0 -0.433814 1.240294 2.260678 6 1 0 -0.434194 -1.242289 2.259745 7 1 0 -1.158505 -2.440403 0.232669 8 1 0 -1.157897 2.440158 0.234529 9 6 0 1.509948 1.142092 -0.208085 10 6 0 0.376969 0.696900 -1.048783 11 6 0 0.377083 -0.696913 -1.048792 12 6 0 1.510138 -1.141865 -0.208011 13 8 0 2.076476 0.000158 0.369594 14 1 0 -0.008773 1.343416 -1.825363 15 1 0 -0.008213 -1.343503 -1.825540 16 8 0 1.937909 -2.243147 0.015965 17 8 0 1.937611 2.243432 0.015804 18 6 0 -2.394034 0.779335 -0.583391 19 1 0 -2.311639 1.174826 -1.601725 20 1 0 -3.356716 1.143817 -0.199387 21 6 0 -2.394020 -0.778629 -0.584185 22 1 0 -2.311404 -1.173049 -1.602922 23 1 0 -3.356789 -1.143520 -0.200791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2243424 0.8475956 0.6463284 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4323039570 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.27D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo 631G opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000024 0.003654 0.000052 Ang= 0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683364397 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117794 -0.000247880 0.000468614 2 6 0.000118187 0.000244524 0.000473255 3 6 -0.000484425 -0.000137483 -0.000187790 4 6 -0.000484368 0.000142321 -0.000185570 5 1 0.000030147 0.000052612 -0.000039267 6 1 0.000030221 -0.000052937 -0.000039390 7 1 0.000114454 -0.000039998 0.000044850 8 1 0.000116293 0.000039284 0.000044314 9 6 -0.000208140 -0.001004449 0.000430336 10 6 0.000236464 -0.000766878 -0.000212620 11 6 0.000239675 0.000766497 -0.000217039 12 6 -0.000209649 0.001008022 0.000435417 13 8 -0.000444662 0.000000757 0.000365002 14 1 -0.000515175 0.000097933 -0.000272820 15 1 -0.000507924 -0.000104142 -0.000273363 16 8 0.000454726 -0.001140007 -0.000407729 17 8 0.000453989 0.001138682 -0.000406305 18 6 0.000499497 -0.000344649 -0.000140957 19 1 0.000330631 0.000051211 0.000261999 20 1 -0.000357999 0.000206028 -0.000129872 21 6 0.000502232 0.000345314 -0.000145333 22 1 0.000326250 -0.000047108 0.000264686 23 1 -0.000358218 -0.000207652 -0.000130417 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140007 RMS 0.000398616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001281444 RMS 0.000170399 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02745 0.00074 0.00163 0.00522 0.00657 Eigenvalues --- 0.00968 0.00992 0.01410 0.01431 0.01495 Eigenvalues --- 0.01506 0.01690 0.02009 0.02166 0.02629 Eigenvalues --- 0.02867 0.02867 0.03230 0.03681 0.03815 Eigenvalues --- 0.03888 0.04019 0.04139 0.04423 0.04572 Eigenvalues --- 0.05124 0.05735 0.06041 0.06941 0.07277 Eigenvalues --- 0.07862 0.09225 0.10651 0.11570 0.11913 Eigenvalues --- 0.12467 0.13119 0.15137 0.16606 0.22658 Eigenvalues --- 0.22973 0.23261 0.24381 0.25517 0.25699 Eigenvalues --- 0.26196 0.27746 0.28361 0.28927 0.29214 Eigenvalues --- 0.31372 0.32597 0.32726 0.32936 0.33070 Eigenvalues --- 0.33374 0.33451 0.34067 0.40285 0.41583 Eigenvalues --- 0.43819 0.80579 0.82149 Eigenvectors required to have negative eigenvalues: R7 R10 D13 D7 D26 1 -0.52075 -0.52038 -0.14708 0.14706 0.13996 D46 D66 D68 D10 D16 1 -0.13991 0.13896 -0.13875 0.13819 -0.13818 RFO step: Lambda0=1.906414867D-06 Lambda=-6.40955899D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00516199 RMS(Int)= 0.00002783 Iteration 2 RMS(Cart)= 0.00002772 RMS(Int)= 0.00001346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65006 0.00012 0.00000 0.00167 0.00167 2.65173 R2 2.62908 0.00028 0.00000 -0.00020 -0.00020 2.62888 R3 2.05371 -0.00007 0.00000 -0.00018 -0.00018 2.05353 R4 2.62910 0.00029 0.00000 -0.00026 -0.00027 2.62883 R5 2.05371 -0.00007 0.00000 -0.00018 -0.00018 2.05353 R6 2.05520 -0.00006 0.00000 -0.00014 -0.00014 2.05506 R7 4.27470 0.00009 0.00000 0.01281 0.01282 4.28752 R8 2.86254 0.00018 0.00000 0.00035 0.00032 2.86286 R9 2.05520 -0.00006 0.00000 -0.00014 -0.00014 2.05506 R10 4.27538 0.00009 0.00000 0.01181 0.01182 4.28720 R11 2.86251 0.00018 0.00000 0.00040 0.00037 2.86288 R12 2.79565 0.00001 0.00000 0.00038 0.00038 2.79603 R13 2.64473 0.00026 0.00000 0.00123 0.00123 2.64596 R14 2.27237 -0.00128 0.00000 -0.00163 -0.00163 2.27073 R15 2.63392 0.00032 0.00000 -0.00006 -0.00007 2.63385 R16 2.04393 -0.00003 0.00000 0.00006 0.00007 2.04400 R17 2.79571 0.00001 0.00000 0.00027 0.00027 2.79598 R18 2.04394 -0.00003 0.00000 0.00005 0.00006 2.04399 R19 2.64466 0.00026 0.00000 0.00133 0.00133 2.64599 R20 2.27237 -0.00128 0.00000 -0.00163 -0.00163 2.27074 R21 4.38385 0.00028 0.00000 0.04783 0.04784 4.43169 R22 4.38453 0.00028 0.00000 0.04744 0.04746 4.43199 R23 2.07027 -0.00018 0.00000 -0.00097 -0.00098 2.06929 R24 2.07617 -0.00042 0.00000 -0.00135 -0.00135 2.07482 R25 2.94413 0.00007 0.00000 0.00081 0.00082 2.94494 R26 2.07028 -0.00018 0.00000 -0.00098 -0.00099 2.06929 R27 2.07617 -0.00042 0.00000 -0.00134 -0.00134 2.07483 A1 2.06875 -0.00005 0.00000 -0.00024 -0.00024 2.06851 A2 2.09092 0.00000 0.00000 -0.00056 -0.00055 2.09036 A3 2.09558 0.00005 0.00000 0.00044 0.00044 2.09602 A4 2.06874 -0.00006 0.00000 -0.00023 -0.00023 2.06851 A5 2.09092 0.00000 0.00000 -0.00055 -0.00055 2.09037 A6 2.09556 0.00005 0.00000 0.00046 0.00046 2.09603 A7 2.07639 -0.00005 0.00000 0.00023 0.00023 2.07662 A8 1.72747 0.00017 0.00000 0.00019 0.00019 1.72766 A9 2.08852 0.00001 0.00000 -0.00111 -0.00111 2.08741 A10 1.72180 0.00001 0.00000 -0.00036 -0.00036 1.72144 A11 2.03592 -0.00002 0.00000 -0.00037 -0.00038 2.03554 A12 1.64236 -0.00005 0.00000 0.00310 0.00309 1.64545 A13 2.07641 -0.00005 0.00000 0.00017 0.00017 2.07658 A14 1.72749 0.00017 0.00000 0.00024 0.00024 1.72773 A15 2.08851 0.00001 0.00000 -0.00111 -0.00111 2.08740 A16 1.72179 0.00001 0.00000 -0.00031 -0.00030 1.72149 A17 2.03598 -0.00002 0.00000 -0.00044 -0.00045 2.03553 A18 1.64216 -0.00005 0.00000 0.00330 0.00329 1.64545 A19 1.87448 0.00020 0.00000 0.00072 0.00071 1.87519 A20 2.28338 -0.00023 0.00000 -0.00121 -0.00122 2.28217 A21 2.12526 0.00003 0.00000 0.00054 0.00054 2.12580 A22 1.71534 -0.00006 0.00000 -0.00665 -0.00668 1.70866 A23 1.87089 -0.00003 0.00000 -0.00079 -0.00079 1.87010 A24 1.55589 0.00014 0.00000 0.00908 0.00910 1.56498 A25 1.87640 -0.00006 0.00000 -0.00015 -0.00014 1.87626 A26 2.09586 0.00007 0.00000 -0.00085 -0.00082 2.09504 A27 2.21151 -0.00004 0.00000 -0.00044 -0.00048 2.21103 A28 1.87091 -0.00003 0.00000 -0.00088 -0.00088 1.87002 A29 1.71577 -0.00006 0.00000 -0.00707 -0.00710 1.70867 A30 1.55580 0.00014 0.00000 0.00902 0.00904 1.56485 A31 1.87635 -0.00006 0.00000 -0.00007 -0.00007 1.87628 A32 2.21153 -0.00004 0.00000 -0.00039 -0.00043 2.21110 A33 2.09573 0.00007 0.00000 -0.00072 -0.00068 2.09505 A34 1.87450 0.00020 0.00000 0.00069 0.00069 1.87519 A35 2.28333 -0.00023 0.00000 -0.00114 -0.00114 2.28219 A36 2.12529 0.00003 0.00000 0.00049 0.00049 2.12578 A37 1.90886 -0.00027 0.00000 -0.00166 -0.00166 1.90719 A38 1.81458 -0.00013 0.00000 -0.01123 -0.01122 1.80336 A39 1.81398 -0.00013 0.00000 -0.01050 -0.01050 1.80348 A40 1.92684 0.00005 0.00000 0.00215 0.00212 1.92896 A41 1.86890 0.00000 0.00000 -0.00151 -0.00150 1.86740 A42 1.96849 -0.00001 0.00000 -0.00013 -0.00013 1.96836 A43 1.84526 0.00000 0.00000 -0.00071 -0.00071 1.84455 A44 1.93963 -0.00001 0.00000 0.00153 0.00155 1.94118 A45 1.90915 -0.00002 0.00000 -0.00156 -0.00156 1.90759 A46 1.76247 0.00005 0.00000 -0.00306 -0.00307 1.75940 A47 1.96852 -0.00001 0.00000 -0.00014 -0.00014 1.96838 A48 1.92687 0.00005 0.00000 0.00214 0.00210 1.92897 A49 1.86888 0.00000 0.00000 -0.00152 -0.00151 1.86736 A50 1.93960 -0.00001 0.00000 0.00155 0.00158 1.94118 A51 1.90915 -0.00002 0.00000 -0.00156 -0.00156 1.90759 A52 1.84524 0.00000 0.00000 -0.00069 -0.00069 1.84455 A53 1.76250 0.00005 0.00000 -0.00321 -0.00322 1.75927 D1 0.00014 0.00000 0.00000 -0.00023 -0.00023 -0.00009 D2 2.89015 -0.00003 0.00000 -0.00156 -0.00156 2.88859 D3 -2.88995 0.00003 0.00000 0.00126 0.00126 -2.88869 D4 0.00006 0.00000 0.00000 -0.00007 -0.00007 -0.00001 D5 -2.96546 -0.00004 0.00000 -0.00087 -0.00087 -2.96634 D6 -1.13005 0.00006 0.00000 -0.00103 -0.00103 -1.13109 D7 0.61467 0.00011 0.00000 0.00271 0.00271 0.61738 D8 -0.07606 -0.00008 0.00000 -0.00251 -0.00252 -0.07858 D9 1.75935 0.00002 0.00000 -0.00268 -0.00268 1.75667 D10 -2.77911 0.00007 0.00000 0.00107 0.00106 -2.77805 D11 2.96562 0.00004 0.00000 0.00068 0.00068 2.96630 D12 1.13022 -0.00006 0.00000 0.00091 0.00092 1.13114 D13 -0.61473 -0.00011 0.00000 -0.00256 -0.00256 -0.61729 D14 0.07629 0.00008 0.00000 0.00216 0.00217 0.07846 D15 -1.75910 -0.00002 0.00000 0.00240 0.00240 -1.75670 D16 2.77913 -0.00007 0.00000 -0.00107 -0.00107 2.77806 D17 -0.98285 0.00001 0.00000 -0.00001 -0.00001 -0.98287 D18 0.95987 -0.00008 0.00000 -0.00309 -0.00308 0.95679 D19 3.05929 0.00000 0.00000 -0.00285 -0.00284 3.05645 D20 -3.10051 0.00001 0.00000 -0.00020 -0.00021 -3.10072 D21 -1.15779 -0.00008 0.00000 -0.00328 -0.00327 -1.16106 D22 0.94163 0.00000 0.00000 -0.00304 -0.00304 0.93859 D23 1.12738 0.00004 0.00000 -0.00042 -0.00041 1.12696 D24 3.07010 -0.00005 0.00000 -0.00350 -0.00348 3.06662 D25 -1.11367 0.00003 0.00000 -0.00326 -0.00324 -1.11691 D26 0.58168 0.00011 0.00000 0.00273 0.00272 0.58440 D27 2.76317 0.00013 0.00000 0.00632 0.00633 2.76951 D28 -1.51934 0.00015 0.00000 0.00576 0.00575 -1.51359 D29 -2.98878 -0.00004 0.00000 -0.00029 -0.00029 -2.98907 D30 -0.80728 -0.00002 0.00000 0.00331 0.00332 -0.80396 D31 1.19339 0.00000 0.00000 0.00274 0.00274 1.19613 D32 -1.21181 -0.00006 0.00000 0.00087 0.00088 -1.21094 D33 0.96968 -0.00004 0.00000 0.00447 0.00448 0.97417 D34 2.97036 -0.00002 0.00000 0.00391 0.00391 2.97426 D35 -0.96073 0.00008 0.00000 0.00393 0.00393 -0.95680 D36 0.98188 -0.00001 0.00000 0.00097 0.00097 0.98285 D37 -3.06025 0.00000 0.00000 0.00379 0.00379 -3.05646 D38 1.15696 0.00008 0.00000 0.00410 0.00409 1.16105 D39 3.09957 -0.00001 0.00000 0.00113 0.00113 3.10071 D40 -0.94256 0.00000 0.00000 0.00396 0.00395 -0.93861 D41 -3.07091 0.00006 0.00000 0.00428 0.00427 -3.06664 D42 -1.12830 -0.00004 0.00000 0.00132 0.00132 -1.12698 D43 1.11276 -0.00003 0.00000 0.00414 0.00413 1.11689 D44 -2.76352 -0.00013 0.00000 -0.00586 -0.00587 -2.76938 D45 1.51898 -0.00015 0.00000 -0.00529 -0.00528 1.51370 D46 -0.58203 -0.00011 0.00000 -0.00228 -0.00227 -0.58430 D47 0.80674 0.00002 0.00000 -0.00252 -0.00253 0.80421 D48 -1.19395 0.00000 0.00000 -0.00195 -0.00194 -1.19589 D49 2.98823 0.00004 0.00000 0.00107 0.00107 2.98930 D50 -0.97013 0.00004 0.00000 -0.00383 -0.00384 -0.97396 D51 -2.97081 0.00002 0.00000 -0.00326 -0.00326 -2.97407 D52 1.21136 0.00006 0.00000 -0.00025 -0.00024 1.21112 D53 1.84338 -0.00007 0.00000 -0.00512 -0.00512 1.83826 D54 -0.09479 0.00000 0.00000 -0.00160 -0.00161 -0.09640 D55 -2.80205 0.00007 0.00000 0.00142 0.00143 -2.80062 D56 -1.28605 -0.00015 0.00000 -0.00941 -0.00941 -1.29546 D57 3.05897 -0.00008 0.00000 -0.00589 -0.00589 3.05307 D58 0.35170 -0.00001 0.00000 -0.00287 -0.00286 0.34885 D59 0.15673 -0.00003 0.00000 0.00253 0.00253 0.15926 D60 -2.99569 0.00004 0.00000 0.00633 0.00634 -2.98935 D61 0.00052 0.00000 0.00000 -0.00053 -0.00053 0.00000 D62 -1.82935 0.00010 0.00000 0.00781 0.00783 -1.82151 D63 1.78410 0.00014 0.00000 0.01060 0.01062 1.79472 D64 1.82992 -0.00010 0.00000 -0.00838 -0.00840 1.82152 D65 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D66 -2.66969 0.00004 0.00000 0.00275 0.00274 -2.66694 D67 -1.78315 -0.00014 0.00000 -0.01179 -0.01180 -1.79495 D68 2.67017 -0.00004 0.00000 -0.00345 -0.00344 2.66673 D69 0.00043 0.00000 0.00000 -0.00065 -0.00065 -0.00022 D70 -0.64829 0.00003 0.00000 0.00523 0.00517 -0.64312 D71 -2.37759 0.00001 0.00000 0.00769 0.00765 -2.36994 D72 1.28828 0.00009 0.00000 0.01130 0.01126 1.29954 D73 -1.84363 0.00006 0.00000 0.00544 0.00543 -1.83820 D74 1.28577 0.00015 0.00000 0.00976 0.00976 1.29553 D75 0.09471 0.00000 0.00000 0.00167 0.00167 0.09638 D76 -3.05908 0.00008 0.00000 0.00599 0.00600 -3.05308 D77 2.80166 -0.00007 0.00000 -0.00082 -0.00083 2.80083 D78 -0.35213 0.00001 0.00000 0.00351 0.00350 -0.34863 D79 0.64902 -0.00003 0.00000 -0.00601 -0.00595 0.64307 D80 -1.28750 -0.00009 0.00000 -0.01193 -0.01189 -1.29939 D81 2.37877 -0.00001 0.00000 -0.00899 -0.00895 2.36983 D82 -0.15670 0.00003 0.00000 -0.00255 -0.00255 -0.15926 D83 2.99575 -0.00004 0.00000 -0.00639 -0.00640 2.98935 D84 0.32647 -0.00005 0.00000 -0.00546 -0.00544 0.32104 D85 -0.32790 0.00005 0.00000 0.00696 0.00694 -0.32096 D86 0.62273 0.00000 0.00000 0.00289 0.00290 0.62563 D87 2.63831 0.00002 0.00000 0.00179 0.00179 2.64009 D88 -1.57509 -0.00001 0.00000 0.00032 0.00032 -1.57477 D89 0.00025 0.00000 0.00000 -0.00033 -0.00033 -0.00008 D90 -2.17430 -0.00005 0.00000 -0.00426 -0.00424 -2.17854 D91 2.07802 -0.00003 0.00000 -0.00339 -0.00338 2.07464 D92 2.17476 0.00005 0.00000 0.00361 0.00359 2.17835 D93 0.00021 0.00000 0.00000 -0.00032 -0.00032 -0.00011 D94 -2.03066 0.00002 0.00000 0.00055 0.00054 -2.03011 D95 -2.07752 0.00003 0.00000 0.00269 0.00269 -2.07484 D96 2.03111 -0.00002 0.00000 -0.00124 -0.00122 2.02989 D97 0.00025 0.00000 0.00000 -0.00036 -0.00036 -0.00011 D98 -0.62179 0.00000 0.00000 -0.00400 -0.00401 -0.62580 D99 1.57608 0.00001 0.00000 -0.00144 -0.00144 1.57464 D100 -2.63735 -0.00002 0.00000 -0.00289 -0.00288 -2.64023 Item Value Threshold Converged? Maximum Force 0.001281 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.026438 0.001800 NO RMS Displacement 0.005164 0.001200 NO Predicted change in Energy=-3.133025D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.899429 -0.700950 1.479422 2 6 0 0.899268 0.702284 1.478980 3 6 0 1.309218 1.366108 0.327246 4 6 0 1.309435 -1.365419 0.328050 5 1 0 0.370795 -1.240307 2.260777 6 1 0 0.370505 1.242021 2.259987 7 1 0 1.158095 2.440714 0.256389 8 1 0 1.158570 -2.440110 0.257933 9 6 0 -1.494958 -1.142032 -0.258684 10 6 0 -0.343670 -0.697198 -1.074685 11 6 0 -0.343862 0.696575 -1.075171 12 6 0 -1.495239 1.141682 -0.259488 13 8 0 -2.073590 -0.000058 0.308398 14 1 0 0.056555 -1.343559 -1.844084 15 1 0 0.056333 1.342571 -1.844889 16 8 0 -1.929907 2.242279 -0.050572 17 8 0 -1.929331 -2.242601 -0.049016 18 6 0 2.420241 -0.779017 -0.518933 19 1 0 2.375655 -1.175650 -1.538623 20 1 0 3.368361 -1.141683 -0.100567 21 6 0 2.420145 0.779380 -0.519333 22 1 0 2.375626 1.175482 -1.539228 23 1 0 3.368177 1.142377 -0.101043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403233 0.000000 3 C 2.401700 1.391119 0.000000 4 C 1.391143 2.401722 2.731527 0.000000 5 H 1.086681 2.159664 3.378251 2.152238 0.000000 6 H 2.159671 1.086683 2.152224 3.378271 2.482329 7 H 3.381237 2.140995 1.087491 3.809814 4.264660 8 H 2.140997 3.381247 3.809829 1.087492 2.464041 9 C 2.991430 3.486157 3.807556 2.873809 3.136618 10 C 2.840558 3.166172 2.992437 2.268688 3.454089 11 C 3.166195 2.840614 2.268859 2.992364 3.923110 12 C 3.486192 2.991489 2.873952 3.807486 3.937981 13 O 3.271298 3.271304 3.648308 3.648213 3.365267 14 H 3.488420 3.992291 3.691359 2.507659 4.118166 15 H 3.992221 3.488353 2.507677 3.691224 4.860724 16 O 4.359887 3.565858 3.376737 4.863350 4.771160 17 O 3.565767 4.359827 4.863389 3.376571 3.410325 18 C 2.512447 2.915350 2.559678 1.514972 3.484223 19 H 3.393108 3.848673 3.328557 2.158080 4.296404 20 H 2.964159 3.462890 3.272937 2.114935 3.817208 21 C 2.915300 2.512422 1.514961 2.559668 4.000998 22 H 3.848688 3.393100 2.158076 3.328614 4.929039 23 H 3.462721 2.964062 2.114899 3.272855 4.498852 6 7 8 9 10 6 H 0.000000 7 H 2.464054 0.000000 8 H 4.264664 4.880824 0.000000 9 C 3.937940 4.487767 2.998852 0.000000 10 C 3.923092 3.724720 2.659011 1.479594 0.000000 11 C 3.454144 2.659125 3.724683 2.317790 1.393773 12 C 3.136690 2.998965 4.487724 2.283714 2.317787 13 O 3.365273 4.050168 4.050094 1.400179 2.321970 14 H 4.860781 4.466105 2.614448 2.227398 1.081637 15 H 4.118109 2.614415 4.466034 3.331036 2.216725 16 O 3.410439 3.109559 5.617707 3.418487 3.493633 17 O 4.771094 5.617732 3.109399 1.201621 2.440203 18 C 4.001051 3.544122 2.225886 3.940596 2.820419 19 H 4.929016 4.216943 2.511527 4.076889 2.799802 20 H 4.499045 4.224484 2.587974 4.865889 3.863373 21 C 3.484204 2.225881 3.544126 4.368959 3.182354 22 H 4.296391 2.511461 4.217051 4.689572 3.334262 23 H 3.817123 2.588030 4.224386 5.375263 4.255564 11 12 13 14 15 11 C 0.000000 12 C 1.479570 0.000000 13 O 2.321965 1.400198 0.000000 14 H 2.216689 3.330981 3.312958 0.000000 15 H 1.081634 2.227382 3.312985 2.686130 0.000000 16 O 2.440193 1.201622 2.275429 4.474478 2.823862 17 O 3.493632 3.418495 2.275424 2.823879 4.474537 18 C 3.182301 4.368911 4.635275 2.767986 3.441999 19 H 3.334035 4.689354 4.958759 2.345150 3.437221 20 H 4.255543 5.375279 5.575428 3.748155 4.492628 21 C 2.820559 3.940688 4.635334 3.442150 2.768012 22 H 2.800056 4.077067 4.958945 3.437528 2.345307 23 H 3.863534 4.865996 5.575449 4.492762 3.748251 16 17 18 19 20 16 O 0.000000 17 O 4.484880 0.000000 18 C 5.317084 4.613208 0.000000 19 H 5.695121 4.678699 1.095022 0.000000 20 H 6.286919 5.411120 1.097947 1.747748 0.000000 21 C 4.613325 5.317096 1.558397 2.205238 2.182879 22 H 4.678864 5.695321 2.205234 2.351132 2.902503 23 H 5.411287 6.286841 2.182880 2.902582 2.284060 21 22 23 21 C 0.000000 22 H 1.095019 0.000000 23 H 1.097951 1.747750 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 -0.935344 0.701623 1.461133 2 6 0 -0.935348 -0.701610 1.461154 3 6 0 -1.311479 -1.365767 0.298126 4 6 0 -1.311373 1.365760 0.298031 5 1 0 -0.429750 1.241177 2.257457 6 1 0 -0.429752 -1.241152 2.257487 7 1 0 -1.158482 -2.440413 0.232076 8 1 0 -1.158383 2.440411 0.232011 9 6 0 1.508972 1.141851 -0.206253 10 6 0 0.382017 0.696882 -1.055474 11 6 0 0.382046 -0.696891 -1.055498 12 6 0 1.508986 -1.141863 -0.206303 13 8 0 2.070604 -0.000004 0.377903 14 1 0 0.004577 1.343036 -1.836474 15 1 0 0.004482 -1.343094 -1.836395 16 8 0 1.937210 -2.242442 0.015612 17 8 0 1.937158 2.242438 0.015686 18 6 0 -2.396974 0.779209 -0.580927 19 1 0 -2.322495 1.175500 -1.599004 20 1 0 -3.356892 1.142125 -0.190624 21 6 0 -2.397064 -0.779188 -0.580814 22 1 0 -2.322746 -1.175632 -1.598840 23 1 0 -3.356984 -1.141935 -0.190348 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239472 0.8474618 0.6465283 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3114397012 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo 631G opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000092 0.000035 0.000011 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683396561 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029814 0.000003276 -0.000004955 2 6 -0.000028823 -0.000009263 0.000006026 3 6 0.000023285 -0.000029134 0.000085105 4 6 0.000027849 0.000036060 0.000094566 5 1 0.000010892 0.000001626 -0.000000798 6 1 0.000010732 -0.000002731 -0.000001236 7 1 0.000003628 -0.000002330 0.000011398 8 1 0.000002153 0.000002988 0.000009001 9 6 0.000059530 0.000192150 -0.000105419 10 6 -0.000060216 0.000012119 0.000018795 11 6 -0.000050832 -0.000011889 0.000020546 12 6 0.000056810 -0.000189786 -0.000095988 13 8 0.000102027 0.000001132 -0.000025569 14 1 -0.000056486 -0.000010620 -0.000020363 15 1 -0.000060461 0.000006968 -0.000025996 16 8 -0.000065765 0.000130088 0.000088118 17 8 -0.000066444 -0.000130754 0.000089501 18 6 0.000007992 0.000068969 0.000006126 19 1 0.000011196 0.000022423 -0.000083498 20 1 0.000040630 -0.000006329 0.000008470 21 6 0.000011713 -0.000069237 0.000005391 22 1 0.000010071 -0.000021493 -0.000085481 23 1 0.000040333 0.000005767 0.000006261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192150 RMS 0.000058456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157758 RMS 0.000027064 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02763 0.00074 0.00163 0.00522 0.00602 Eigenvalues --- 0.00975 0.00992 0.01410 0.01422 0.01495 Eigenvalues --- 0.01505 0.01696 0.02009 0.02167 0.02629 Eigenvalues --- 0.02861 0.02867 0.03230 0.03683 0.03815 Eigenvalues --- 0.03891 0.04019 0.04137 0.04423 0.04571 Eigenvalues --- 0.05123 0.05735 0.06041 0.06944 0.07277 Eigenvalues --- 0.07862 0.09219 0.10650 0.11568 0.11911 Eigenvalues --- 0.12466 0.13118 0.15136 0.16606 0.22657 Eigenvalues --- 0.22976 0.23261 0.24379 0.25516 0.25693 Eigenvalues --- 0.26196 0.27746 0.28364 0.28929 0.29212 Eigenvalues --- 0.31370 0.32596 0.32723 0.32936 0.33069 Eigenvalues --- 0.33374 0.33450 0.34066 0.40285 0.41580 Eigenvalues --- 0.43820 0.80578 0.82149 Eigenvectors required to have negative eigenvalues: R7 R10 D13 D7 D46 1 -0.52282 -0.52228 -0.14625 0.14623 -0.13914 D26 D10 D16 D66 D68 1 0.13909 0.13778 -0.13777 0.13752 -0.13722 RFO step: Lambda0=1.577128706D-07 Lambda=-1.12745603D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064976 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65173 -0.00003 0.00000 -0.00026 -0.00026 2.65146 R2 2.62888 -0.00001 0.00000 0.00014 0.00014 2.62902 R3 2.05353 0.00000 0.00000 -0.00002 -0.00002 2.05351 R4 2.62883 0.00000 0.00000 0.00023 0.00023 2.62906 R5 2.05353 0.00000 0.00000 -0.00003 -0.00003 2.05350 R6 2.05506 0.00000 0.00000 -0.00001 -0.00001 2.05505 R7 4.28752 0.00005 0.00000 -0.00077 -0.00077 4.28675 R8 2.86286 0.00005 0.00000 0.00020 0.00020 2.86306 R9 2.05506 0.00000 0.00000 -0.00001 -0.00001 2.05505 R10 4.28720 0.00005 0.00000 0.00005 0.00005 4.28725 R11 2.86288 0.00005 0.00000 0.00016 0.00016 2.86304 R12 2.79603 -0.00006 0.00000 -0.00022 -0.00022 2.79581 R13 2.64596 -0.00007 0.00000 -0.00027 -0.00027 2.64569 R14 2.27073 0.00016 0.00000 0.00025 0.00025 2.27099 R15 2.63385 -0.00002 0.00000 0.00034 0.00034 2.63419 R16 2.04400 0.00001 0.00000 0.00005 0.00005 2.04404 R17 2.79598 -0.00006 0.00000 -0.00012 -0.00012 2.79586 R18 2.04399 0.00001 0.00000 0.00006 0.00006 2.04405 R19 2.64599 -0.00008 0.00000 -0.00036 -0.00036 2.64563 R20 2.27074 0.00016 0.00000 0.00025 0.00025 2.27098 R21 4.43169 0.00004 0.00000 0.00501 0.00501 4.43670 R22 4.43199 0.00004 0.00000 0.00479 0.00480 4.43678 R23 2.06929 0.00007 0.00000 0.00019 0.00019 2.06949 R24 2.07482 0.00004 0.00000 0.00016 0.00016 2.07498 R25 2.94494 -0.00008 0.00000 -0.00025 -0.00025 2.94470 R26 2.06929 0.00007 0.00000 0.00021 0.00021 2.06949 R27 2.07483 0.00004 0.00000 0.00015 0.00015 2.07497 A1 2.06851 -0.00001 0.00000 -0.00012 -0.00012 2.06838 A2 2.09036 0.00001 0.00000 0.00015 0.00015 2.09052 A3 2.09602 0.00000 0.00000 0.00002 0.00002 2.09603 A4 2.06851 -0.00001 0.00000 -0.00013 -0.00013 2.06837 A5 2.09037 0.00001 0.00000 0.00014 0.00014 2.09052 A6 2.09603 0.00001 0.00000 0.00000 0.00000 2.09603 A7 2.07662 -0.00001 0.00000 -0.00026 -0.00026 2.07635 A8 1.72766 0.00001 0.00000 0.00001 0.00001 1.72767 A9 2.08741 0.00002 0.00000 0.00003 0.00003 2.08744 A10 1.72144 0.00000 0.00000 0.00015 0.00015 1.72159 A11 2.03554 0.00000 0.00000 -0.00007 -0.00007 2.03547 A12 1.64545 -0.00001 0.00000 0.00056 0.00056 1.64601 A13 2.07658 -0.00002 0.00000 -0.00020 -0.00020 2.07639 A14 1.72773 0.00001 0.00000 -0.00014 -0.00014 1.72760 A15 2.08740 0.00002 0.00000 0.00007 0.00007 2.08747 A16 1.72149 -0.00001 0.00000 0.00009 0.00009 1.72158 A17 2.03553 0.00000 0.00000 -0.00004 -0.00004 2.03549 A18 1.64545 -0.00001 0.00000 0.00047 0.00047 1.64592 A19 1.87519 -0.00002 0.00000 -0.00007 -0.00007 1.87512 A20 2.28217 0.00006 0.00000 0.00027 0.00027 2.28243 A21 2.12580 -0.00004 0.00000 -0.00020 -0.00020 2.12560 A22 1.70866 -0.00001 0.00000 -0.00057 -0.00057 1.70809 A23 1.87010 -0.00001 0.00000 -0.00019 -0.00019 1.86991 A24 1.56498 0.00002 0.00000 0.00149 0.00149 1.56647 A25 1.87626 0.00000 0.00000 -0.00006 -0.00006 1.87619 A26 2.09504 0.00000 0.00000 -0.00026 -0.00026 2.09478 A27 2.21103 0.00000 0.00000 -0.00012 -0.00012 2.21091 A28 1.87002 -0.00001 0.00000 -0.00001 -0.00001 1.87002 A29 1.70867 -0.00002 0.00000 -0.00051 -0.00051 1.70816 A30 1.56485 0.00002 0.00000 0.00172 0.00172 1.56656 A31 1.87628 0.00000 0.00000 -0.00011 -0.00011 1.87616 A32 2.21110 0.00000 0.00000 -0.00026 -0.00026 2.21084 A33 2.09505 0.00000 0.00000 -0.00030 -0.00030 2.09475 A34 1.87519 -0.00002 0.00000 -0.00006 -0.00006 1.87513 A35 2.28219 0.00006 0.00000 0.00021 0.00021 2.28240 A36 2.12578 -0.00004 0.00000 -0.00015 -0.00015 2.12563 A37 1.90719 0.00004 0.00000 0.00018 0.00018 1.90738 A38 1.80336 0.00000 0.00000 -0.00159 -0.00159 1.80176 A39 1.80348 0.00000 0.00000 -0.00189 -0.00188 1.80160 A40 1.92896 0.00001 0.00000 0.00028 0.00028 1.92924 A41 1.86740 0.00001 0.00000 -0.00001 -0.00001 1.86739 A42 1.96836 -0.00001 0.00000 -0.00009 -0.00009 1.96827 A43 1.84455 0.00001 0.00000 0.00007 0.00007 1.84462 A44 1.94118 -0.00001 0.00000 -0.00029 -0.00029 1.94089 A45 1.90759 -0.00001 0.00000 0.00006 0.00006 1.90765 A46 1.75940 0.00000 0.00000 -0.00028 -0.00028 1.75913 A47 1.96838 -0.00001 0.00000 -0.00013 -0.00013 1.96825 A48 1.92897 0.00001 0.00000 0.00026 0.00026 1.92923 A49 1.86736 0.00001 0.00000 0.00005 0.00005 1.86741 A50 1.94118 -0.00001 0.00000 -0.00029 -0.00029 1.94089 A51 1.90759 -0.00001 0.00000 0.00006 0.00006 1.90765 A52 1.84455 0.00001 0.00000 0.00007 0.00007 1.84462 A53 1.75927 0.00000 0.00000 -0.00014 -0.00014 1.75913 D1 -0.00009 0.00000 0.00000 0.00018 0.00018 0.00009 D2 2.88859 0.00001 0.00000 0.00023 0.00023 2.88882 D3 -2.88869 -0.00001 0.00000 -0.00004 -0.00004 -2.88873 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D5 -2.96634 0.00000 0.00000 -0.00019 -0.00019 -2.96653 D6 -1.13109 -0.00001 0.00000 -0.00023 -0.00023 -1.13132 D7 0.61738 -0.00001 0.00000 0.00026 0.00026 0.61763 D8 -0.07858 0.00000 0.00000 0.00005 0.00005 -0.07853 D9 1.75667 0.00000 0.00000 0.00000 0.00000 1.75668 D10 -2.77805 -0.00001 0.00000 0.00049 0.00049 -2.77756 D11 2.96630 0.00000 0.00000 0.00030 0.00030 2.96660 D12 1.13114 0.00001 0.00000 0.00020 0.00020 1.13134 D13 -0.61729 0.00001 0.00000 -0.00047 -0.00047 -0.61776 D14 0.07846 0.00000 0.00000 0.00023 0.00023 0.07869 D15 -1.75670 0.00000 0.00000 0.00013 0.00013 -1.75657 D16 2.77806 0.00001 0.00000 -0.00055 -0.00055 2.77751 D17 -0.98287 -0.00001 0.00000 -0.00028 -0.00028 -0.98315 D18 0.95679 -0.00002 0.00000 -0.00060 -0.00060 0.95620 D19 3.05645 -0.00001 0.00000 -0.00067 -0.00067 3.05578 D20 -3.10072 0.00001 0.00000 -0.00005 -0.00005 -3.10077 D21 -1.16106 0.00000 0.00000 -0.00036 -0.00036 -1.16143 D22 0.93859 0.00000 0.00000 -0.00044 -0.00044 0.93816 D23 1.12696 0.00001 0.00000 -0.00012 -0.00012 1.12684 D24 3.06662 0.00000 0.00000 -0.00044 -0.00044 3.06619 D25 -1.11691 0.00001 0.00000 -0.00051 -0.00051 -1.11742 D26 0.58440 -0.00001 0.00000 0.00032 0.00032 0.58472 D27 2.76951 -0.00002 0.00000 0.00005 0.00005 2.76955 D28 -1.51359 0.00000 0.00000 0.00029 0.00029 -1.51329 D29 -2.98907 -0.00001 0.00000 -0.00048 -0.00048 -2.98955 D30 -0.80396 -0.00001 0.00000 -0.00076 -0.00076 -0.80472 D31 1.19613 0.00000 0.00000 -0.00051 -0.00051 1.19562 D32 -1.21094 -0.00002 0.00000 -0.00003 -0.00003 -1.21097 D33 0.97417 -0.00003 0.00000 -0.00030 -0.00031 0.97386 D34 2.97426 -0.00001 0.00000 -0.00006 -0.00006 2.97420 D35 -0.95680 0.00002 0.00000 0.00049 0.00049 -0.95632 D36 0.98285 0.00001 0.00000 0.00015 0.00015 0.98300 D37 -3.05646 0.00001 0.00000 0.00056 0.00056 -3.05591 D38 1.16105 0.00000 0.00000 0.00026 0.00026 1.16131 D39 3.10071 0.00000 0.00000 -0.00008 -0.00008 3.10063 D40 -0.93861 0.00000 0.00000 0.00033 0.00033 -0.93828 D41 -3.06664 0.00000 0.00000 0.00033 0.00033 -3.06630 D42 -1.12698 -0.00001 0.00000 -0.00001 -0.00001 -1.12699 D43 1.11689 -0.00001 0.00000 0.00040 0.00040 1.11729 D44 -2.76938 0.00002 0.00000 -0.00016 -0.00016 -2.76954 D45 1.51370 0.00000 0.00000 -0.00038 -0.00038 1.51332 D46 -0.58430 0.00001 0.00000 -0.00039 -0.00039 -0.58469 D47 0.80421 0.00001 0.00000 0.00032 0.00032 0.80454 D48 -1.19589 -0.00001 0.00000 0.00010 0.00010 -1.19579 D49 2.98930 0.00000 0.00000 0.00009 0.00009 2.98938 D50 -0.97396 0.00003 0.00000 -0.00002 -0.00002 -0.97398 D51 -2.97407 0.00001 0.00000 -0.00024 -0.00024 -2.97431 D52 1.21112 0.00002 0.00000 -0.00025 -0.00025 1.21086 D53 1.83826 -0.00002 0.00000 -0.00081 -0.00081 1.83745 D54 -0.09640 -0.00001 0.00000 -0.00037 -0.00037 -0.09676 D55 -2.80062 -0.00001 0.00000 0.00055 0.00055 -2.80007 D56 -1.29546 0.00001 0.00000 0.00000 0.00000 -1.29546 D57 3.05307 0.00002 0.00000 0.00045 0.00045 3.05352 D58 0.34885 0.00002 0.00000 0.00136 0.00136 0.35021 D59 0.15926 0.00002 0.00000 0.00067 0.00067 0.15993 D60 -2.98935 -0.00001 0.00000 -0.00005 -0.00005 -2.98940 D61 0.00000 0.00000 0.00000 0.00009 0.00009 0.00008 D62 -1.82151 0.00002 0.00000 0.00071 0.00071 -1.82081 D63 1.79472 0.00002 0.00000 0.00225 0.00225 1.79697 D64 1.82152 -0.00002 0.00000 -0.00065 -0.00065 1.82087 D65 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D66 -2.66694 0.00000 0.00000 0.00151 0.00151 -2.66543 D67 -1.79495 -0.00002 0.00000 -0.00169 -0.00169 -1.79664 D68 2.66673 0.00000 0.00000 -0.00107 -0.00107 2.66566 D69 -0.00022 0.00000 0.00000 0.00047 0.00047 0.00025 D70 -0.64312 -0.00001 0.00000 0.00048 0.00048 -0.64264 D71 -2.36994 0.00000 0.00000 0.00029 0.00029 -2.36965 D72 1.29954 0.00000 0.00000 0.00139 0.00139 1.30093 D73 -1.83820 0.00002 0.00000 0.00066 0.00066 -1.83754 D74 1.29553 -0.00001 0.00000 -0.00018 -0.00018 1.29535 D75 0.09638 0.00001 0.00000 0.00042 0.00042 0.09680 D76 -3.05308 -0.00002 0.00000 -0.00042 -0.00042 -3.05350 D77 2.80083 0.00001 0.00000 -0.00099 -0.00099 2.79984 D78 -0.34863 -0.00002 0.00000 -0.00183 -0.00183 -0.35046 D79 0.64307 0.00001 0.00000 -0.00033 -0.00032 0.64275 D80 -1.29939 0.00000 0.00000 -0.00161 -0.00161 -1.30100 D81 2.36983 0.00000 0.00000 0.00006 0.00006 2.36989 D82 -0.15926 -0.00002 0.00000 -0.00069 -0.00069 -0.15995 D83 2.98935 0.00001 0.00000 0.00005 0.00005 2.98940 D84 0.32104 0.00001 0.00000 -0.00052 -0.00052 0.32052 D85 -0.32096 -0.00001 0.00000 0.00025 0.00025 -0.32071 D86 0.62563 -0.00001 0.00000 -0.00013 -0.00013 0.62550 D87 2.64009 0.00000 0.00000 0.00004 0.00004 2.64013 D88 -1.57477 -0.00001 0.00000 0.00000 0.00000 -1.57477 D89 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D90 -2.17854 0.00000 0.00000 0.00006 0.00006 -2.17848 D91 2.07464 0.00000 0.00000 0.00010 0.00010 2.07474 D92 2.17835 0.00000 0.00000 0.00016 0.00016 2.17850 D93 -0.00011 0.00000 0.00000 0.00013 0.00013 0.00002 D94 -2.03011 0.00000 0.00000 0.00018 0.00018 -2.02994 D95 -2.07484 0.00000 0.00000 0.00011 0.00011 -2.07472 D96 2.02989 0.00000 0.00000 0.00009 0.00009 2.02998 D97 -0.00011 0.00000 0.00000 0.00013 0.00013 0.00002 D98 -0.62580 0.00001 0.00000 0.00053 0.00053 -0.62527 D99 1.57464 0.00001 0.00000 0.00034 0.00034 1.57498 D100 -2.64023 0.00000 0.00000 0.00030 0.00030 -2.63992 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002929 0.001800 NO RMS Displacement 0.000650 0.001200 YES Predicted change in Energy=-4.848695D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.898785 -0.700888 1.479152 2 6 0 0.898646 0.702206 1.478676 3 6 0 1.308900 1.365890 0.326824 4 6 0 1.309261 -1.365277 0.327809 5 1 0 0.370072 -1.240358 2.260358 6 1 0 0.369830 1.242097 2.259520 7 1 0 1.157997 2.440535 0.256155 8 1 0 1.158525 -2.439988 0.257808 9 6 0 -1.494497 -1.141956 -0.258506 10 6 0 -0.343767 -0.697215 -1.075133 11 6 0 -0.343887 0.696736 -1.075462 12 6 0 -1.494746 1.141636 -0.259049 13 8 0 -2.072236 -0.000070 0.309314 14 1 0 0.055185 -1.343424 -1.845356 15 1 0 0.054783 1.342590 -1.846133 16 8 0 -1.929335 2.242231 -0.049208 17 8 0 -1.928887 -2.242526 -0.048116 18 6 0 2.420652 -0.778987 -0.518635 19 1 0 2.376785 -1.175476 -1.538522 20 1 0 3.368580 -1.141632 -0.099596 21 6 0 2.420451 0.779279 -0.519204 22 1 0 2.376463 1.175010 -1.539384 23 1 0 3.368291 1.142473 -0.100448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403094 0.000000 3 C 2.401588 1.391240 0.000000 4 C 1.391220 2.401580 2.731167 0.000000 5 H 1.086668 2.159623 3.378237 2.152307 0.000000 6 H 2.159620 1.086667 2.152323 3.378230 2.482455 7 H 3.381043 2.140937 1.087487 3.809491 4.264579 8 H 2.140937 3.381041 3.809473 1.087486 2.463935 9 C 2.990283 3.485093 3.806697 2.873099 3.135438 10 C 2.840478 3.166056 2.992189 2.268712 3.453993 11 C 3.166013 2.840341 2.268452 2.992318 3.922979 12 C 3.485000 2.990169 2.872972 3.806766 3.936858 13 O 3.269041 3.269058 3.646674 3.646732 3.362998 14 H 3.489536 3.993147 3.691957 2.509150 4.119061 15 H 3.993202 3.489492 2.509003 3.692193 4.861512 16 O 4.358451 3.564209 3.375728 4.862588 4.769674 17 O 3.564396 4.358610 4.862562 3.375869 3.408607 18 C 2.512634 2.915422 2.559548 1.515055 3.484328 19 H 3.393534 3.848905 3.328428 2.158431 4.296812 20 H 2.964218 3.462840 3.272886 2.115062 3.817091 21 C 2.915440 2.512640 1.515065 2.559550 4.001120 22 H 3.848907 3.393549 2.158439 3.328421 4.929265 23 H 3.462885 2.964222 2.115081 3.272891 4.498956 6 7 8 9 10 6 H 0.000000 7 H 2.463926 0.000000 8 H 4.264580 4.880524 0.000000 9 C 3.936989 4.487187 2.998332 0.000000 10 C 3.923017 3.724661 2.659111 1.479477 0.000000 11 C 3.453826 2.658889 3.724768 2.317781 1.393952 12 C 3.135271 2.998269 4.487207 2.283592 2.317783 13 O 3.363030 4.048924 4.048910 1.400038 2.321704 14 H 4.861474 4.466642 2.615935 2.227150 1.081662 15 H 4.118949 2.615756 4.466847 3.330736 2.216775 16 O 3.408322 3.108728 5.617145 3.418422 3.493836 17 O 4.769893 5.617161 3.108810 1.201754 2.440359 18 C 4.001099 3.543998 2.225928 3.940534 2.821062 19 H 4.929265 4.216853 2.511961 4.077547 2.800869 20 H 4.498900 4.224354 2.588012 4.865673 3.864027 21 C 3.484331 2.225926 3.543993 4.368745 3.182766 22 H 4.296830 2.512006 4.216810 4.689703 3.334728 23 H 3.817085 2.587959 4.224386 5.374970 4.256035 11 12 13 14 15 11 C 0.000000 12 C 1.479507 0.000000 13 O 2.321709 1.400008 0.000000 14 H 2.216811 3.330793 3.312570 0.000000 15 H 1.081665 2.227164 3.312537 2.686014 0.000000 16 O 2.440368 1.201753 2.275274 4.474526 2.824007 17 O 3.493841 3.418409 2.275283 2.824004 4.474469 18 C 3.182843 4.368812 4.634463 2.770237 3.443933 19 H 3.334915 4.689863 4.958817 2.347803 3.439037 20 H 4.256093 5.375005 5.574303 3.750598 4.494776 21 C 2.820958 3.940527 4.634444 3.443695 2.770279 22 H 2.800763 4.077576 4.958772 3.438671 2.347845 23 H 3.863884 4.865622 5.574284 4.494559 3.750573 16 17 18 19 20 16 O 0.000000 17 O 4.484757 0.000000 18 C 5.317001 4.613223 0.000000 19 H 5.695739 4.679606 1.095125 0.000000 20 H 6.286571 5.410894 1.098032 1.747946 0.000000 21 C 4.613217 5.316952 1.558266 2.204991 2.182870 22 H 4.679688 5.695566 2.204991 2.350487 2.902434 23 H 5.410816 6.286577 2.182867 2.902418 2.284106 21 22 23 21 C 0.000000 22 H 1.095128 0.000000 23 H 1.098028 1.747947 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 -0.934060 0.701442 1.461052 2 6 0 -0.934056 -0.701653 1.460942 3 6 0 -1.310852 -1.365596 0.297862 4 6 0 -1.310953 1.365571 0.298135 5 1 0 -0.428135 1.241063 2.257103 6 1 0 -0.428131 -1.241392 2.256911 7 1 0 -1.158079 -2.440274 0.231870 8 1 0 -1.158140 2.440250 0.232253 9 6 0 1.508585 1.141823 -0.206683 10 6 0 0.381939 0.696983 -1.056177 11 6 0 0.381922 -0.696969 -1.056144 12 6 0 1.508608 -1.141769 -0.206631 13 8 0 2.069517 0.000028 0.377923 14 1 0 0.005528 1.343030 -1.837796 15 1 0 0.005668 -1.342984 -1.837871 16 8 0 1.936822 -2.242352 0.015989 17 8 0 1.936816 2.242405 0.015915 18 6 0 -2.397427 0.779170 -0.579988 19 1 0 -2.324002 1.175390 -1.598279 20 1 0 -3.357055 1.142018 -0.188669 21 6 0 -2.397375 -0.779096 -0.580151 22 1 0 -2.323903 -1.175096 -1.598527 23 1 0 -3.356982 -1.142088 -0.188925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240132 0.8477139 0.6467041 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3598306208 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo 631G opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 -0.000103 -0.000007 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683396788 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003383 -0.000007999 -0.000011931 2 6 0.000001783 0.000009901 -0.000020069 3 6 0.000013908 0.000001579 0.000020932 4 6 0.000009854 -0.000003203 0.000012215 5 1 0.000007019 -0.000000807 0.000001772 6 1 0.000007125 0.000001533 0.000002148 7 1 -0.000000634 0.000001108 -0.000003618 8 1 0.000000407 -0.000001570 -0.000002060 9 6 0.000002069 -0.000037153 0.000026566 10 6 -0.000013296 0.000011853 -0.000005835 11 6 -0.000018655 -0.000012800 -0.000010808 12 6 0.000006874 0.000036218 0.000020246 13 8 -0.000023965 -0.000001809 0.000014175 14 1 -0.000003270 -0.000000696 0.000003705 15 1 -0.000000352 0.000003195 0.000007307 16 8 0.000008630 -0.000031600 0.000001380 17 8 0.000009788 0.000032640 0.000000558 18 6 0.000011924 0.000009618 -0.000011898 19 1 -0.000008146 0.000007986 -0.000002819 20 1 -0.000007557 0.000000524 -0.000014272 21 6 0.000008148 -0.000010119 -0.000013440 22 1 -0.000007985 -0.000008839 -0.000001387 23 1 -0.000007052 0.000000442 -0.000012866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037153 RMS 0.000012724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034984 RMS 0.000004780 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02704 0.00074 0.00165 0.00522 0.00563 Eigenvalues --- 0.00966 0.00992 0.01403 0.01410 0.01495 Eigenvalues --- 0.01507 0.01673 0.02009 0.02167 0.02629 Eigenvalues --- 0.02860 0.02867 0.03230 0.03694 0.03815 Eigenvalues --- 0.03919 0.04019 0.04139 0.04423 0.04571 Eigenvalues --- 0.05127 0.05735 0.06041 0.06934 0.07277 Eigenvalues --- 0.07862 0.09228 0.10650 0.11568 0.11911 Eigenvalues --- 0.12466 0.13118 0.15136 0.16607 0.22652 Eigenvalues --- 0.22977 0.23261 0.24379 0.25516 0.25684 Eigenvalues --- 0.26196 0.27745 0.28369 0.28940 0.29212 Eigenvalues --- 0.31384 0.32596 0.32723 0.32936 0.33069 Eigenvalues --- 0.33374 0.33450 0.34063 0.40285 0.41584 Eigenvalues --- 0.43816 0.80578 0.82174 Eigenvectors required to have negative eigenvalues: R10 R7 D7 D13 D46 1 -0.52814 -0.52423 0.14647 -0.14512 -0.13871 D26 D10 D16 D68 D66 1 0.13870 0.13642 -0.13605 -0.13413 0.13209 RFO step: Lambda0=9.327338972D-09 Lambda=-2.00744339D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010939 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65146 0.00001 0.00000 -0.00003 -0.00003 2.65143 R2 2.62902 -0.00001 0.00000 0.00006 0.00006 2.62908 R3 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R4 2.62906 -0.00001 0.00000 -0.00001 -0.00001 2.62905 R5 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R6 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R7 4.28675 0.00000 0.00000 0.00009 0.00009 4.28684 R8 2.86306 0.00000 0.00000 0.00001 0.00001 2.86307 R9 2.05505 0.00000 0.00000 0.00001 0.00001 2.05506 R10 4.28725 0.00000 0.00000 -0.00078 -0.00078 4.28647 R11 2.86304 0.00000 0.00000 0.00004 0.00004 2.86308 R12 2.79581 0.00001 0.00000 0.00007 0.00007 2.79588 R13 2.64569 0.00001 0.00000 -0.00001 -0.00001 2.64568 R14 2.27099 -0.00003 0.00000 -0.00005 -0.00005 2.27094 R15 2.63419 -0.00001 0.00000 0.00004 0.00004 2.63422 R16 2.04404 0.00000 0.00000 0.00001 0.00001 2.04405 R17 2.79586 0.00000 0.00000 -0.00003 -0.00003 2.79583 R18 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R19 2.64563 0.00001 0.00000 0.00009 0.00009 2.64572 R20 2.27098 -0.00003 0.00000 -0.00005 -0.00005 2.27094 R21 4.43670 0.00000 0.00000 -0.00010 -0.00010 4.43660 R22 4.43678 0.00000 0.00000 -0.00023 -0.00023 4.43656 R23 2.06949 -0.00001 0.00000 -0.00002 -0.00002 2.06946 R24 2.07498 -0.00001 0.00000 -0.00004 -0.00004 2.07494 R25 2.94470 -0.00001 0.00000 -0.00006 -0.00006 2.94464 R26 2.06949 -0.00001 0.00000 -0.00003 -0.00003 2.06946 R27 2.07497 -0.00001 0.00000 -0.00002 -0.00002 2.07495 A1 2.06838 0.00000 0.00000 -0.00002 -0.00002 2.06836 A2 2.09052 0.00000 0.00000 0.00001 0.00001 2.09053 A3 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A4 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A5 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A6 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A7 2.07635 0.00000 0.00000 0.00002 0.00002 2.07637 A8 1.72767 0.00000 0.00000 -0.00008 -0.00008 1.72759 A9 2.08744 0.00000 0.00000 0.00002 0.00002 2.08746 A10 1.72159 0.00000 0.00000 0.00001 0.00001 1.72160 A11 2.03547 0.00000 0.00000 0.00001 0.00001 2.03548 A12 1.64601 0.00000 0.00000 -0.00003 -0.00003 1.64598 A13 2.07639 0.00000 0.00000 -0.00004 -0.00004 2.07635 A14 1.72760 0.00000 0.00000 0.00005 0.00005 1.72765 A15 2.08747 0.00000 0.00000 -0.00003 -0.00003 2.08744 A16 1.72158 0.00000 0.00000 0.00005 0.00005 1.72162 A17 2.03549 0.00000 0.00000 -0.00003 -0.00003 2.03546 A18 1.64592 0.00000 0.00000 0.00012 0.00012 1.64604 A19 1.87512 0.00000 0.00000 0.00003 0.00003 1.87515 A20 2.28243 0.00000 0.00000 -0.00004 -0.00004 2.28239 A21 2.12560 0.00000 0.00000 0.00001 0.00001 2.12561 A22 1.70809 0.00000 0.00000 0.00012 0.00012 1.70821 A23 1.86991 0.00000 0.00000 0.00010 0.00010 1.87002 A24 1.56647 0.00000 0.00000 0.00009 0.00009 1.56657 A25 1.87619 0.00000 0.00000 -0.00002 -0.00002 1.87617 A26 2.09478 0.00000 0.00000 -0.00006 -0.00006 2.09472 A27 2.21091 0.00000 0.00000 -0.00007 -0.00007 2.21084 A28 1.87002 0.00000 0.00000 -0.00008 -0.00008 1.86994 A29 1.70816 0.00000 0.00000 0.00001 0.00001 1.70817 A30 1.56656 0.00000 0.00000 -0.00008 -0.00008 1.56648 A31 1.87616 0.00000 0.00000 0.00002 0.00002 1.87619 A32 2.21084 0.00000 0.00000 0.00006 0.00006 2.21090 A33 2.09475 0.00000 0.00000 -0.00001 -0.00001 2.09474 A34 1.87513 0.00000 0.00000 0.00002 0.00002 1.87515 A35 2.28240 0.00000 0.00000 0.00002 0.00002 2.28242 A36 2.12563 0.00000 0.00000 -0.00004 -0.00004 2.12559 A37 1.90738 -0.00001 0.00000 -0.00001 -0.00001 1.90736 A38 1.80176 0.00000 0.00000 -0.00017 -0.00017 1.80159 A39 1.80160 0.00000 0.00000 0.00013 0.00013 1.80173 A40 1.92924 0.00000 0.00000 -0.00003 -0.00003 1.92921 A41 1.86739 0.00000 0.00000 0.00003 0.00003 1.86742 A42 1.96827 0.00000 0.00000 -0.00001 -0.00001 1.96825 A43 1.84462 0.00000 0.00000 0.00003 0.00003 1.84465 A44 1.94089 0.00000 0.00000 -0.00006 -0.00006 1.94083 A45 1.90765 0.00000 0.00000 0.00005 0.00005 1.90770 A46 1.75913 0.00000 0.00000 0.00002 0.00002 1.75915 A47 1.96825 0.00000 0.00000 0.00000 0.00000 1.96826 A48 1.92923 0.00000 0.00000 -0.00001 -0.00001 1.92922 A49 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A50 1.94089 0.00000 0.00000 -0.00006 -0.00006 1.94083 A51 1.90765 0.00000 0.00000 0.00005 0.00005 1.90770 A52 1.84462 0.00000 0.00000 0.00002 0.00002 1.84465 A53 1.75913 0.00000 0.00000 0.00000 0.00000 1.75913 D1 0.00009 0.00000 0.00000 -0.00016 -0.00016 -0.00007 D2 2.88882 0.00000 0.00000 -0.00008 -0.00008 2.88874 D3 -2.88873 0.00000 0.00000 -0.00010 -0.00010 -2.88883 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D5 -2.96653 0.00000 0.00000 -0.00008 -0.00008 -2.96661 D6 -1.13132 0.00000 0.00000 -0.00001 -0.00001 -1.13133 D7 0.61763 0.00000 0.00000 0.00016 0.00016 0.61779 D8 -0.07853 0.00000 0.00000 -0.00015 -0.00015 -0.07868 D9 1.75668 0.00000 0.00000 -0.00007 -0.00007 1.75660 D10 -2.77756 0.00000 0.00000 0.00010 0.00010 -2.77746 D11 2.96660 0.00000 0.00000 -0.00004 -0.00004 2.96656 D12 1.13134 0.00000 0.00000 -0.00001 -0.00001 1.13133 D13 -0.61776 0.00000 0.00000 0.00007 0.00007 -0.61769 D14 0.07869 0.00000 0.00000 -0.00013 -0.00013 0.07856 D15 -1.75657 0.00000 0.00000 -0.00009 -0.00009 -1.75667 D16 2.77751 0.00000 0.00000 -0.00001 -0.00001 2.77750 D17 -0.98315 0.00000 0.00000 0.00010 0.00010 -0.98304 D18 0.95620 0.00000 0.00000 0.00011 0.00011 0.95631 D19 3.05578 0.00000 0.00000 0.00009 0.00009 3.05587 D20 -3.10077 0.00000 0.00000 0.00010 0.00010 -3.10067 D21 -1.16143 0.00000 0.00000 0.00011 0.00011 -1.16132 D22 0.93816 0.00000 0.00000 0.00009 0.00009 0.93824 D23 1.12684 0.00000 0.00000 0.00010 0.00010 1.12695 D24 3.06619 0.00000 0.00000 0.00011 0.00011 3.06630 D25 -1.11742 0.00000 0.00000 0.00009 0.00009 -1.11733 D26 0.58472 0.00000 0.00000 0.00002 0.00002 0.58474 D27 2.76955 -0.00001 0.00000 -0.00007 -0.00007 2.76949 D28 -1.51329 0.00000 0.00000 -0.00005 -0.00005 -1.51334 D29 -2.98955 0.00000 0.00000 0.00013 0.00013 -2.98942 D30 -0.80472 0.00000 0.00000 0.00005 0.00005 -0.80467 D31 1.19562 0.00000 0.00000 0.00007 0.00007 1.19569 D32 -1.21097 0.00000 0.00000 0.00013 0.00013 -1.21084 D33 0.97386 0.00000 0.00000 0.00004 0.00004 0.97391 D34 2.97420 0.00000 0.00000 0.00006 0.00006 2.97426 D35 -0.95632 0.00000 0.00000 0.00009 0.00009 -0.95623 D36 0.98300 0.00000 0.00000 0.00014 0.00014 0.98314 D37 -3.05591 0.00000 0.00000 0.00012 0.00012 -3.05579 D38 1.16131 0.00000 0.00000 0.00007 0.00007 1.16139 D39 3.10063 0.00000 0.00000 0.00012 0.00012 3.10075 D40 -0.93828 0.00000 0.00000 0.00011 0.00011 -0.93817 D41 -3.06630 0.00000 0.00000 0.00008 0.00008 -3.06622 D42 -1.12699 0.00000 0.00000 0.00013 0.00013 -1.12685 D43 1.11729 0.00000 0.00000 0.00012 0.00012 1.11741 D44 -2.76954 0.00001 0.00000 0.00004 0.00004 -2.76950 D45 1.51332 0.00000 0.00000 0.00000 0.00000 1.51332 D46 -0.58469 0.00000 0.00000 -0.00007 -0.00007 -0.58477 D47 0.80454 0.00000 0.00000 0.00028 0.00028 0.80482 D48 -1.19579 0.00000 0.00000 0.00025 0.00025 -1.19554 D49 2.98938 0.00000 0.00000 0.00017 0.00017 2.98955 D50 -0.97398 0.00000 0.00000 0.00017 0.00017 -0.97381 D51 -2.97431 0.00000 0.00000 0.00013 0.00013 -2.97418 D52 1.21086 0.00000 0.00000 0.00006 0.00006 1.21092 D53 1.83745 0.00000 0.00000 0.00023 0.00023 1.83768 D54 -0.09676 0.00000 0.00000 0.00008 0.00008 -0.09668 D55 -2.80007 0.00000 0.00000 0.00040 0.00040 -2.79967 D56 -1.29546 0.00000 0.00000 0.00015 0.00015 -1.29531 D57 3.05352 0.00000 0.00000 -0.00001 -0.00001 3.05351 D58 0.35021 0.00000 0.00000 0.00031 0.00031 0.35052 D59 0.15993 -0.00001 0.00000 -0.00018 -0.00018 0.15975 D60 -2.98940 0.00000 0.00000 -0.00011 -0.00011 -2.98950 D61 0.00008 0.00000 0.00000 -0.00014 -0.00014 -0.00005 D62 -1.82081 0.00000 0.00000 -0.00012 -0.00012 -1.82093 D63 1.79697 0.00000 0.00000 -0.00028 -0.00028 1.79669 D64 1.82087 0.00000 0.00000 0.00003 0.00003 1.82090 D65 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D66 -2.66543 0.00000 0.00000 -0.00011 -0.00011 -2.66554 D67 -1.79664 0.00000 0.00000 -0.00031 -0.00031 -1.79695 D68 2.66566 0.00000 0.00000 -0.00030 -0.00030 2.66536 D69 0.00025 0.00000 0.00000 -0.00046 -0.00046 -0.00021 D70 -0.64264 0.00000 0.00000 -0.00014 -0.00014 -0.64278 D71 -2.36965 0.00000 0.00000 -0.00033 -0.00033 -2.36998 D72 1.30093 0.00000 0.00000 0.00005 0.00005 1.30097 D73 -1.83754 0.00000 0.00000 -0.00008 -0.00008 -1.83762 D74 1.29535 0.00000 0.00000 0.00005 0.00005 1.29540 D75 0.09680 0.00000 0.00000 -0.00016 -0.00016 0.09665 D76 -3.05350 0.00000 0.00000 -0.00003 -0.00003 -3.05353 D77 2.79984 0.00000 0.00000 0.00001 0.00001 2.79985 D78 -0.35046 0.00000 0.00000 0.00014 0.00014 -0.35032 D79 0.64275 0.00000 0.00000 -0.00003 -0.00003 0.64272 D80 -1.30100 0.00000 0.00000 0.00011 0.00011 -1.30088 D81 2.36989 0.00000 0.00000 -0.00007 -0.00007 2.36982 D82 -0.15995 0.00001 0.00000 0.00021 0.00021 -0.15974 D83 2.98940 0.00000 0.00000 0.00010 0.00010 2.98950 D84 0.32052 0.00000 0.00000 0.00022 0.00022 0.32074 D85 -0.32071 0.00000 0.00000 0.00008 0.00008 -0.32063 D86 0.62550 0.00000 0.00000 -0.00031 -0.00031 0.62519 D87 2.64013 0.00000 0.00000 -0.00028 -0.00028 2.63986 D88 -1.57477 0.00000 0.00000 -0.00023 -0.00023 -1.57500 D89 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D90 -2.17848 0.00000 0.00000 0.00005 0.00005 -2.17843 D91 2.07474 0.00000 0.00000 0.00003 0.00003 2.07477 D92 2.17850 0.00000 0.00000 -0.00010 -0.00010 2.17841 D93 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D94 -2.02994 0.00000 0.00000 -0.00006 -0.00006 -2.03000 D95 -2.07472 0.00000 0.00000 -0.00006 -0.00006 -2.07479 D96 2.02998 0.00000 0.00000 -0.00001 -0.00001 2.02997 D97 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D98 -0.62527 0.00000 0.00000 -0.00008 -0.00008 -0.62535 D99 1.57498 0.00000 0.00000 -0.00012 -0.00012 1.57486 D100 -2.63992 0.00000 0.00000 -0.00008 -0.00008 -2.64000 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000523 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-5.373542D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4031 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3912 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3912 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0867 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0875 -DE/DX = 0.0 ! ! R7 R(3,11) 2.2685 -DE/DX = 0.0 ! ! R8 R(3,21) 1.5151 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0875 -DE/DX = 0.0 ! ! R10 R(4,10) 2.2687 -DE/DX = 0.0 ! ! R11 R(4,18) 1.5151 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4795 -DE/DX = 0.0 ! ! R13 R(9,13) 1.4 -DE/DX = 0.0 ! ! R14 R(9,17) 1.2018 -DE/DX = 0.0 ! ! R15 R(10,11) 1.394 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0817 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4795 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0817 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4 -DE/DX = 0.0 ! ! R20 R(12,16) 1.2018 -DE/DX = 0.0 ! ! R21 R(14,19) 2.3478 -DE/DX = 0.0 ! ! R22 R(15,22) 2.3478 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0951 -DE/DX = 0.0 ! ! R24 R(18,20) 1.098 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5583 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0951 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5097 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7779 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.0939 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.509 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7777 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.0938 -DE/DX = 0.0 ! ! A7 A(2,3,7) 118.9662 -DE/DX = 0.0 ! ! A8 A(2,3,11) 98.9881 -DE/DX = 0.0 ! ! A9 A(2,3,21) 119.6017 -DE/DX = 0.0 ! ! A10 A(7,3,11) 98.64 -DE/DX = 0.0 ! ! A11 A(7,3,21) 116.6239 -DE/DX = 0.0 ! ! A12 A(11,3,21) 94.3094 -DE/DX = 0.0 ! ! A13 A(1,4,8) 118.9681 -DE/DX = 0.0 ! ! A14 A(1,4,10) 98.9841 -DE/DX = 0.0 ! ! A15 A(1,4,18) 119.6033 -DE/DX = 0.0 ! ! A16 A(8,4,10) 98.639 -DE/DX = 0.0 ! ! A17 A(8,4,18) 116.6248 -DE/DX = 0.0 ! ! A18 A(10,4,18) 94.3042 -DE/DX = 0.0 ! ! A19 A(10,9,13) 107.4367 -DE/DX = 0.0 ! ! A20 A(10,9,17) 130.7737 -DE/DX = 0.0 ! ! A21 A(13,9,17) 121.7878 -DE/DX = 0.0 ! ! A22 A(4,10,9) 97.8666 -DE/DX = 0.0 ! ! A23 A(4,10,11) 107.1381 -DE/DX = 0.0 ! ! A24 A(4,10,14) 89.7523 -DE/DX = 0.0 ! ! A25 A(9,10,11) 107.4979 -DE/DX = 0.0 ! ! A26 A(9,10,14) 120.0219 -DE/DX = 0.0 ! ! A27 A(11,10,14) 126.6757 -DE/DX = 0.0 ! ! A28 A(3,11,10) 107.144 -DE/DX = 0.0 ! ! A29 A(3,11,12) 97.8704 -DE/DX = 0.0 ! ! A30 A(3,11,15) 89.7574 -DE/DX = 0.0 ! ! A31 A(10,11,12) 107.4963 -DE/DX = 0.0 ! ! A32 A(10,11,15) 126.6717 -DE/DX = 0.0 ! ! A33 A(12,11,15) 120.0204 -DE/DX = 0.0 ! ! A34 A(11,12,13) 107.4369 -DE/DX = 0.0 ! ! A35 A(11,12,16) 130.7718 -DE/DX = 0.0 ! ! A36 A(13,12,16) 121.7894 -DE/DX = 0.0 ! ! A37 A(9,13,12) 109.2846 -DE/DX = 0.0 ! ! A38 A(10,14,19) 103.2335 -DE/DX = 0.0 ! ! A39 A(11,15,22) 103.224 -DE/DX = 0.0 ! ! A40 A(4,18,19) 110.5373 -DE/DX = 0.0 ! ! A41 A(4,18,20) 106.9937 -DE/DX = 0.0 ! ! A42 A(4,18,21) 112.7733 -DE/DX = 0.0 ! ! A43 A(19,18,20) 105.689 -DE/DX = 0.0 ! ! A44 A(19,18,21) 111.2049 -DE/DX = 0.0 ! ! A45 A(20,18,21) 109.3003 -DE/DX = 0.0 ! ! A46 A(14,19,18) 100.7906 -DE/DX = 0.0 ! ! A47 A(3,21,18) 112.7727 -DE/DX = 0.0 ! ! A48 A(3,21,22) 110.537 -DE/DX = 0.0 ! ! A49 A(3,21,23) 106.9947 -DE/DX = 0.0 ! ! A50 A(18,21,22) 111.2047 -DE/DX = 0.0 ! ! A51 A(18,21,23) 109.3003 -DE/DX = 0.0 ! ! A52 A(22,21,23) 105.6892 -DE/DX = 0.0 ! ! A53 A(15,22,21) 100.7907 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.005 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 165.5174 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -165.5121 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -169.9697 -DE/DX = 0.0 ! ! D6 D(2,1,4,10) -64.8199 -DE/DX = 0.0 ! ! D7 D(2,1,4,18) 35.3878 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -4.4997 -DE/DX = 0.0 ! ! D9 D(5,1,4,10) 100.6501 -DE/DX = 0.0 ! ! D10 D(5,1,4,18) -159.1422 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) 169.9738 -DE/DX = 0.0 ! ! D12 D(1,2,3,11) 64.8209 -DE/DX = 0.0 ! ! D13 D(1,2,3,21) -35.3949 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 4.5085 -DE/DX = 0.0 ! ! D15 D(6,2,3,11) -100.6443 -DE/DX = 0.0 ! ! D16 D(6,2,3,21) 159.1398 -DE/DX = 0.0 ! ! D17 D(2,3,11,10) -56.3302 -DE/DX = 0.0 ! ! D18 D(2,3,11,12) 54.786 -DE/DX = 0.0 ! ! D19 D(2,3,11,15) 175.0831 -DE/DX = 0.0 ! ! D20 D(7,3,11,10) -177.6609 -DE/DX = 0.0 ! ! D21 D(7,3,11,12) -66.5448 -DE/DX = 0.0 ! ! D22 D(7,3,11,15) 53.7524 -DE/DX = 0.0 ! ! D23 D(21,3,11,10) 64.5634 -DE/DX = 0.0 ! ! D24 D(21,3,11,12) 175.6796 -DE/DX = 0.0 ! ! D25 D(21,3,11,15) -64.0233 -DE/DX = 0.0 ! ! D26 D(2,3,21,18) 33.5021 -DE/DX = 0.0 ! ! D27 D(2,3,21,22) 158.6837 -DE/DX = 0.0 ! ! D28 D(2,3,21,23) -86.7054 -DE/DX = 0.0 ! ! D29 D(7,3,21,18) -171.2886 -DE/DX = 0.0 ! ! D30 D(7,3,21,22) -46.107 -DE/DX = 0.0 ! ! D31 D(7,3,21,23) 68.5039 -DE/DX = 0.0 ! ! D32 D(11,3,21,18) -69.3833 -DE/DX = 0.0 ! ! D33 D(11,3,21,22) 55.7983 -DE/DX = 0.0 ! ! D34 D(11,3,21,23) 170.4092 -DE/DX = 0.0 ! ! D35 D(1,4,10,9) -54.793 -DE/DX = 0.0 ! ! D36 D(1,4,10,11) 56.3218 -DE/DX = 0.0 ! ! D37 D(1,4,10,14) -175.0905 -DE/DX = 0.0 ! ! D38 D(8,4,10,9) 66.5383 -DE/DX = 0.0 ! ! D39 D(8,4,10,11) 177.6531 -DE/DX = 0.0 ! ! D40 D(8,4,10,14) -53.7592 -DE/DX = 0.0 ! ! D41 D(18,4,10,9) -175.6863 -DE/DX = 0.0 ! ! D42 D(18,4,10,11) -64.5715 -DE/DX = 0.0 ! ! D43 D(18,4,10,14) 64.0162 -DE/DX = 0.0 ! ! D44 D(1,4,18,19) -158.683 -DE/DX = 0.0 ! ! D45 D(1,4,18,20) 86.7068 -DE/DX = 0.0 ! ! D46 D(1,4,18,21) -33.5005 -DE/DX = 0.0 ! ! D47 D(8,4,18,19) 46.0965 -DE/DX = 0.0 ! ! D48 D(8,4,18,20) -68.5137 -DE/DX = 0.0 ! ! D49 D(8,4,18,21) 171.279 -DE/DX = 0.0 ! ! D50 D(10,4,18,19) -55.8051 -DE/DX = 0.0 ! ! D51 D(10,4,18,20) -170.4154 -DE/DX = 0.0 ! ! D52 D(10,4,18,21) 69.3774 -DE/DX = 0.0 ! ! D53 D(13,9,10,4) 105.278 -DE/DX = 0.0 ! ! D54 D(13,9,10,11) -5.544 -DE/DX = 0.0 ! ! D55 D(13,9,10,14) -160.4322 -DE/DX = 0.0 ! ! D56 D(17,9,10,4) -74.2243 -DE/DX = 0.0 ! ! D57 D(17,9,10,11) 174.9536 -DE/DX = 0.0 ! ! D58 D(17,9,10,14) 20.0655 -DE/DX = 0.0 ! ! D59 D(10,9,13,12) 9.1636 -DE/DX = 0.0 ! ! D60 D(17,9,13,12) -171.2798 -DE/DX = 0.0 ! ! D61 D(4,10,11,3) 0.0047 -DE/DX = 0.0 ! ! D62 D(4,10,11,12) -104.3245 -DE/DX = 0.0 ! ! D63 D(4,10,11,15) 102.9589 -DE/DX = 0.0 ! ! D64 D(9,10,11,3) 104.3279 -DE/DX = 0.0 ! ! D65 D(9,10,11,12) -0.0014 -DE/DX = 0.0 ! ! D66 D(9,10,11,15) -152.7179 -DE/DX = 0.0 ! ! D67 D(14,10,11,3) -102.9398 -DE/DX = 0.0 ! ! D68 D(14,10,11,12) 152.7309 -DE/DX = 0.0 ! ! D69 D(14,10,11,15) 0.0144 -DE/DX = 0.0 ! ! D70 D(4,10,14,19) -36.8207 -DE/DX = 0.0 ! ! D71 D(9,10,14,19) -135.771 -DE/DX = 0.0 ! ! D72 D(11,10,14,19) 74.5375 -DE/DX = 0.0 ! ! D73 D(3,11,12,13) -105.283 -DE/DX = 0.0 ! ! D74 D(3,11,12,16) 74.2179 -DE/DX = 0.0 ! ! D75 D(10,11,12,13) 5.5464 -DE/DX = 0.0 ! ! D76 D(10,11,12,16) -174.9526 -DE/DX = 0.0 ! ! D77 D(15,11,12,13) 160.4193 -DE/DX = 0.0 ! ! D78 D(15,11,12,16) -20.0798 -DE/DX = 0.0 ! ! D79 D(3,11,15,22) 36.8269 -DE/DX = 0.0 ! ! D80 D(10,11,15,22) -74.5417 -DE/DX = 0.0 ! ! D81 D(12,11,15,22) 135.7845 -DE/DX = 0.0 ! ! D82 D(11,12,13,9) -9.1644 -DE/DX = 0.0 ! ! D83 D(16,12,13,9) 171.2802 -DE/DX = 0.0 ! ! D84 D(10,14,19,18) 18.3645 -DE/DX = 0.0 ! ! D85 D(11,15,22,21) -18.3752 -DE/DX = 0.0 ! ! D86 D(4,18,19,14) 35.8386 -DE/DX = 0.0 ! ! D87 D(20,18,19,14) 151.2684 -DE/DX = 0.0 ! ! D88 D(21,18,19,14) -90.2278 -DE/DX = 0.0 ! ! D89 D(4,18,21,3) 0.0001 -DE/DX = 0.0 ! ! D90 D(4,18,21,22) -124.8179 -DE/DX = 0.0 ! ! D91 D(4,18,21,23) 118.8741 -DE/DX = 0.0 ! ! D92 D(19,18,21,3) 124.8191 -DE/DX = 0.0 ! ! D93 D(19,18,21,22) 0.0011 -DE/DX = 0.0 ! ! D94 D(19,18,21,23) -116.3069 -DE/DX = 0.0 ! ! D95 D(20,18,21,3) -118.873 -DE/DX = 0.0 ! ! D96 D(20,18,21,22) 116.309 -DE/DX = 0.0 ! ! D97 D(20,18,21,23) 0.001 -DE/DX = 0.0 ! ! D98 D(3,21,22,15) -35.8254 -DE/DX = 0.0 ! ! D99 D(18,21,22,15) 90.2398 -DE/DX = 0.0 ! ! D100 D(23,21,22,15) -151.2565 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.898785 -0.700888 1.479152 2 6 0 0.898646 0.702206 1.478676 3 6 0 1.308900 1.365890 0.326824 4 6 0 1.309261 -1.365277 0.327809 5 1 0 0.370072 -1.240358 2.260358 6 1 0 0.369830 1.242097 2.259520 7 1 0 1.157997 2.440535 0.256155 8 1 0 1.158525 -2.439988 0.257808 9 6 0 -1.494497 -1.141956 -0.258506 10 6 0 -0.343767 -0.697215 -1.075133 11 6 0 -0.343887 0.696736 -1.075462 12 6 0 -1.494746 1.141636 -0.259049 13 8 0 -2.072236 -0.000070 0.309314 14 1 0 0.055185 -1.343424 -1.845356 15 1 0 0.054783 1.342590 -1.846133 16 8 0 -1.929335 2.242231 -0.049208 17 8 0 -1.928887 -2.242526 -0.048116 18 6 0 2.420652 -0.778987 -0.518635 19 1 0 2.376785 -1.175476 -1.538522 20 1 0 3.368580 -1.141632 -0.099596 21 6 0 2.420451 0.779279 -0.519204 22 1 0 2.376463 1.175010 -1.539384 23 1 0 3.368291 1.142473 -0.100448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403094 0.000000 3 C 2.401588 1.391240 0.000000 4 C 1.391220 2.401580 2.731167 0.000000 5 H 1.086668 2.159623 3.378237 2.152307 0.000000 6 H 2.159620 1.086667 2.152323 3.378230 2.482455 7 H 3.381043 2.140937 1.087487 3.809491 4.264579 8 H 2.140937 3.381041 3.809473 1.087486 2.463935 9 C 2.990283 3.485093 3.806697 2.873099 3.135438 10 C 2.840478 3.166056 2.992189 2.268712 3.453993 11 C 3.166013 2.840341 2.268452 2.992318 3.922979 12 C 3.485000 2.990169 2.872972 3.806766 3.936858 13 O 3.269041 3.269058 3.646674 3.646732 3.362998 14 H 3.489536 3.993147 3.691957 2.509150 4.119061 15 H 3.993202 3.489492 2.509003 3.692193 4.861512 16 O 4.358451 3.564209 3.375728 4.862588 4.769674 17 O 3.564396 4.358610 4.862562 3.375869 3.408607 18 C 2.512634 2.915422 2.559548 1.515055 3.484328 19 H 3.393534 3.848905 3.328428 2.158431 4.296812 20 H 2.964218 3.462840 3.272886 2.115062 3.817091 21 C 2.915440 2.512640 1.515065 2.559550 4.001120 22 H 3.848907 3.393549 2.158439 3.328421 4.929265 23 H 3.462885 2.964222 2.115081 3.272891 4.498956 6 7 8 9 10 6 H 0.000000 7 H 2.463926 0.000000 8 H 4.264580 4.880524 0.000000 9 C 3.936989 4.487187 2.998332 0.000000 10 C 3.923017 3.724661 2.659111 1.479477 0.000000 11 C 3.453826 2.658889 3.724768 2.317781 1.393952 12 C 3.135271 2.998269 4.487207 2.283592 2.317783 13 O 3.363030 4.048924 4.048910 1.400038 2.321704 14 H 4.861474 4.466642 2.615935 2.227150 1.081662 15 H 4.118949 2.615756 4.466847 3.330736 2.216775 16 O 3.408322 3.108728 5.617145 3.418422 3.493836 17 O 4.769893 5.617161 3.108810 1.201754 2.440359 18 C 4.001099 3.543998 2.225928 3.940534 2.821062 19 H 4.929265 4.216853 2.511961 4.077547 2.800869 20 H 4.498900 4.224354 2.588012 4.865673 3.864027 21 C 3.484331 2.225926 3.543993 4.368745 3.182766 22 H 4.296830 2.512006 4.216810 4.689703 3.334728 23 H 3.817085 2.587959 4.224386 5.374970 4.256035 11 12 13 14 15 11 C 0.000000 12 C 1.479507 0.000000 13 O 2.321709 1.400008 0.000000 14 H 2.216811 3.330793 3.312570 0.000000 15 H 1.081665 2.227164 3.312537 2.686014 0.000000 16 O 2.440368 1.201753 2.275274 4.474526 2.824007 17 O 3.493841 3.418409 2.275283 2.824004 4.474469 18 C 3.182843 4.368812 4.634463 2.770237 3.443933 19 H 3.334915 4.689863 4.958817 2.347803 3.439037 20 H 4.256093 5.375005 5.574303 3.750598 4.494776 21 C 2.820958 3.940527 4.634444 3.443695 2.770279 22 H 2.800763 4.077576 4.958772 3.438671 2.347845 23 H 3.863884 4.865622 5.574284 4.494559 3.750573 16 17 18 19 20 16 O 0.000000 17 O 4.484757 0.000000 18 C 5.317001 4.613223 0.000000 19 H 5.695739 4.679606 1.095125 0.000000 20 H 6.286571 5.410894 1.098032 1.747946 0.000000 21 C 4.613217 5.316952 1.558266 2.204991 2.182870 22 H 4.679688 5.695566 2.204991 2.350487 2.902434 23 H 5.410816 6.286577 2.182867 2.902418 2.284106 21 22 23 21 C 0.000000 22 H 1.095128 0.000000 23 H 1.098028 1.747947 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 -0.934060 0.701442 1.461052 2 6 0 -0.934056 -0.701653 1.460942 3 6 0 -1.310852 -1.365596 0.297862 4 6 0 -1.310953 1.365571 0.298135 5 1 0 -0.428135 1.241063 2.257103 6 1 0 -0.428131 -1.241392 2.256911 7 1 0 -1.158079 -2.440274 0.231870 8 1 0 -1.158140 2.440250 0.232253 9 6 0 1.508585 1.141823 -0.206683 10 6 0 0.381939 0.696983 -1.056177 11 6 0 0.381922 -0.696969 -1.056144 12 6 0 1.508608 -1.141769 -0.206631 13 8 0 2.069517 0.000028 0.377923 14 1 0 0.005528 1.343030 -1.837796 15 1 0 0.005668 -1.342984 -1.837871 16 8 0 1.936822 -2.242352 0.015989 17 8 0 1.936816 2.242405 0.015915 18 6 0 -2.397427 0.779170 -0.579988 19 1 0 -2.324002 1.175390 -1.598279 20 1 0 -3.357055 1.142018 -0.188669 21 6 0 -2.397375 -0.779096 -0.580151 22 1 0 -2.323903 -1.175096 -1.598527 23 1 0 -3.356982 -1.142088 -0.188925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240132 0.8477139 0.6467041 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20129 -19.14545 -19.14544 -10.32362 -10.32360 Alpha occ. eigenvalues -- -10.23149 -10.23147 -10.22562 -10.22505 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20982 -10.20929 -1.12095 -1.05652 Alpha occ. eigenvalues -- -1.01835 -0.87274 -0.81557 -0.77178 -0.77020 Alpha occ. eigenvalues -- -0.68415 -0.64120 -0.62294 -0.61481 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39955 -0.38853 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35778 -0.34490 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26657 -0.24228 Alpha virt. eigenvalues -- -0.06775 -0.05261 0.01827 0.05336 0.05760 Alpha virt. eigenvalues -- 0.09715 0.10259 0.10575 0.12020 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21244 0.22064 0.22442 0.25425 Alpha virt. eigenvalues -- 0.27490 0.27659 0.30572 0.32445 0.38987 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44300 0.45560 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52376 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55884 0.56251 0.57122 0.59321 0.61789 Alpha virt. eigenvalues -- 0.62010 0.63277 0.64372 0.65596 0.67822 Alpha virt. eigenvalues -- 0.70069 0.71689 0.72983 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77518 0.78678 0.81831 0.82095 0.82293 Alpha virt. eigenvalues -- 0.82948 0.83576 0.84459 0.85552 0.86020 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89301 0.90772 0.92058 Alpha virt. eigenvalues -- 0.94367 0.94388 0.97258 0.99760 1.03102 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07564 1.07800 1.08165 Alpha virt. eigenvalues -- 1.14947 1.15944 1.18249 1.19677 1.23766 Alpha virt. eigenvalues -- 1.24275 1.31783 1.35069 1.35627 1.37405 Alpha virt. eigenvalues -- 1.38491 1.40375 1.43686 1.45296 1.48596 Alpha virt. eigenvalues -- 1.50205 1.51620 1.52380 1.61580 1.63363 Alpha virt. eigenvalues -- 1.69145 1.71423 1.72023 1.73004 1.76306 Alpha virt. eigenvalues -- 1.77756 1.77918 1.79642 1.80455 1.82032 Alpha virt. eigenvalues -- 1.82442 1.84874 1.85991 1.86522 1.89839 Alpha virt. eigenvalues -- 1.92883 1.95319 1.96029 1.98628 2.01076 Alpha virt. eigenvalues -- 2.04060 2.05346 2.07175 2.08676 2.08811 Alpha virt. eigenvalues -- 2.13515 2.14458 2.22480 2.22561 2.26000 Alpha virt. eigenvalues -- 2.26698 2.29475 2.29541 2.31459 2.37115 Alpha virt. eigenvalues -- 2.37561 2.38758 2.41448 2.42273 2.46730 Alpha virt. eigenvalues -- 2.52134 2.57990 2.58159 2.62350 2.64349 Alpha virt. eigenvalues -- 2.65797 2.67076 2.67365 2.69213 2.69764 Alpha virt. eigenvalues -- 2.72638 2.81354 2.83419 2.89750 2.92084 Alpha virt. eigenvalues -- 2.99338 3.03257 3.08489 3.14577 3.23701 Alpha virt. eigenvalues -- 4.03890 4.09578 4.10945 4.17761 4.30257 Alpha virt. eigenvalues -- 4.34169 4.40750 4.41729 4.50915 4.54853 Alpha virt. eigenvalues -- 4.55466 4.74079 4.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895950 0.512227 -0.042802 0.546518 0.372195 -0.045388 2 C 0.512227 4.895995 0.546493 -0.042800 -0.045389 0.372194 3 C -0.042802 0.546493 4.989201 -0.021649 0.005500 -0.047013 4 C 0.546518 -0.042800 -0.021649 4.989161 -0.047014 0.005500 5 H 0.372195 -0.045389 0.005500 -0.047014 0.557652 -0.006169 6 H -0.045388 0.372194 -0.047013 0.005500 -0.006169 0.557647 7 H 0.006671 -0.038226 0.364727 0.000227 -0.000121 -0.006575 8 H -0.038226 0.006671 0.000227 0.364728 -0.006575 -0.000121 9 C -0.002568 -0.000912 0.000234 -0.005487 0.001551 -0.000066 10 C -0.003722 -0.030010 -0.018692 0.100595 0.000664 -0.000077 11 C -0.030002 -0.003736 0.100628 -0.018685 -0.000076 0.000664 12 C -0.000913 -0.002568 -0.005496 0.000234 -0.000066 0.001552 13 O 0.003592 0.003592 -0.002028 -0.002028 -0.000306 -0.000306 14 H 0.000291 0.000617 0.000942 -0.009875 -0.000073 0.000007 15 H 0.000617 0.000292 -0.009882 0.000943 0.000007 -0.000073 16 O 0.000144 -0.002277 -0.002597 0.000023 0.000002 0.000300 17 O -0.002276 0.000144 0.000023 -0.002597 0.000299 0.000002 18 C -0.031222 -0.028370 -0.031952 0.372822 0.005056 -0.000087 19 H 0.003594 0.000743 0.001400 -0.033831 -0.000151 0.000012 20 H -0.005809 0.001668 0.001682 -0.035603 -0.000088 -0.000002 21 C -0.028370 -0.031221 0.372816 -0.031952 -0.000087 0.005056 22 H 0.000743 0.003594 -0.033834 0.001400 0.000012 -0.000151 23 H 0.001668 -0.005808 -0.035599 0.001682 -0.000002 -0.000088 7 8 9 10 11 12 1 C 0.006671 -0.038226 -0.002568 -0.003722 -0.030002 -0.000913 2 C -0.038226 0.006671 -0.000912 -0.030010 -0.003736 -0.002568 3 C 0.364727 0.000227 0.000234 -0.018692 0.100628 -0.005496 4 C 0.000227 0.364728 -0.005487 0.100595 -0.018685 0.000234 5 H -0.000121 -0.006575 0.001551 0.000664 -0.000076 -0.000066 6 H -0.006575 -0.000121 -0.000066 -0.000077 0.000664 0.001552 7 H 0.559474 -0.000004 -0.000021 0.001416 -0.013637 -0.000207 8 H -0.000004 0.559469 -0.000206 -0.013631 0.001415 -0.000021 9 C -0.000021 -0.000206 4.305765 0.325424 -0.030436 -0.025548 10 C 0.001416 -0.013631 0.325424 5.396999 0.368534 -0.030440 11 C -0.013637 0.001415 -0.030436 0.368534 5.397056 0.325391 12 C -0.000207 -0.000021 -0.025548 -0.030440 0.325391 4.305782 13 O 0.000070 0.000070 0.215534 -0.099415 -0.099422 0.215554 14 H -0.000042 -0.000241 -0.026623 0.356128 -0.030385 0.003713 15 H -0.000242 -0.000042 0.003712 -0.030384 0.356128 -0.026621 16 O 0.002777 0.000000 0.000059 0.003664 -0.074188 0.610116 17 O 0.000000 0.002776 0.610124 -0.074188 0.003664 0.000058 18 C 0.004711 -0.045646 0.000741 -0.012733 -0.010356 0.000133 19 H -0.000142 -0.001302 0.000255 -0.005205 0.001199 -0.000019 20 H -0.000094 -0.000717 -0.000028 0.002100 0.000187 0.000002 21 C -0.045644 0.004711 0.000133 -0.010358 -0.012745 0.000742 22 H -0.001301 -0.000142 -0.000019 0.001199 -0.005206 0.000255 23 H -0.000718 -0.000094 0.000002 0.000187 0.002101 -0.000028 13 14 15 16 17 18 1 C 0.003592 0.000291 0.000617 0.000144 -0.002276 -0.031222 2 C 0.003592 0.000617 0.000292 -0.002277 0.000144 -0.028370 3 C -0.002028 0.000942 -0.009882 -0.002597 0.000023 -0.031952 4 C -0.002028 -0.009875 0.000943 0.000023 -0.002597 0.372822 5 H -0.000306 -0.000073 0.000007 0.000002 0.000299 0.005056 6 H -0.000306 0.000007 -0.000073 0.000300 0.000002 -0.000087 7 H 0.000070 -0.000042 -0.000242 0.002777 0.000000 0.004711 8 H 0.000070 -0.000241 -0.000042 0.000000 0.002776 -0.045646 9 C 0.215534 -0.026623 0.003712 0.000059 0.610124 0.000741 10 C -0.099415 0.356128 -0.030384 0.003664 -0.074188 -0.012733 11 C -0.099422 -0.030385 0.356128 -0.074188 0.003664 -0.010356 12 C 0.215554 0.003713 -0.026621 0.610116 0.000058 0.000133 13 O 8.360677 0.002655 0.002655 -0.065067 -0.065068 -0.000007 14 H 0.002655 0.527685 -0.002602 -0.000034 0.000418 -0.003136 15 H 0.002655 -0.002602 0.527680 0.000418 -0.000034 -0.000388 16 O -0.065067 -0.000034 0.000418 7.984643 -0.000027 0.000000 17 O -0.065068 0.000418 -0.000034 -0.000027 7.984638 0.000089 18 C -0.000007 -0.003136 -0.000388 0.000000 0.000089 5.061521 19 H 0.000000 0.004556 -0.000242 0.000000 0.000004 0.364444 20 H 0.000000 0.000061 0.000014 0.000000 -0.000001 0.375140 21 C -0.000007 -0.000388 -0.003139 0.000089 0.000000 0.327541 22 H 0.000000 -0.000242 0.004556 0.000004 0.000000 -0.029462 23 H 0.000000 0.000014 0.000061 -0.000001 0.000000 -0.032130 19 20 21 22 23 1 C 0.003594 -0.005809 -0.028370 0.000743 0.001668 2 C 0.000743 0.001668 -0.031221 0.003594 -0.005808 3 C 0.001400 0.001682 0.372816 -0.033834 -0.035599 4 C -0.033831 -0.035603 -0.031952 0.001400 0.001682 5 H -0.000151 -0.000088 -0.000087 0.000012 -0.000002 6 H 0.000012 -0.000002 0.005056 -0.000151 -0.000088 7 H -0.000142 -0.000094 -0.045644 -0.001301 -0.000718 8 H -0.001302 -0.000717 0.004711 -0.000142 -0.000094 9 C 0.000255 -0.000028 0.000133 -0.000019 0.000002 10 C -0.005205 0.002100 -0.010358 0.001199 0.000187 11 C 0.001199 0.000187 -0.012745 -0.005206 0.002101 12 C -0.000019 0.000002 0.000742 0.000255 -0.000028 13 O 0.000000 0.000000 -0.000007 0.000000 0.000000 14 H 0.004556 0.000061 -0.000388 -0.000242 0.000014 15 H -0.000242 0.000014 -0.003139 0.004556 0.000061 16 O 0.000000 0.000000 0.000089 0.000004 -0.000001 17 O 0.000004 -0.000001 0.000000 0.000000 0.000000 18 C 0.364444 0.375140 0.327541 -0.029462 -0.032130 19 H 0.587024 -0.037927 -0.029462 -0.009547 0.004233 20 H -0.037927 0.570723 -0.032131 0.004233 -0.011446 21 C -0.029462 -0.032131 5.061523 0.364442 0.375141 22 H -0.009547 0.004233 0.364442 0.587032 -0.037927 23 H 0.004233 -0.011446 0.375141 -0.037927 0.570720 Mulliken charges: 1 1 C -0.112914 2 C -0.112913 3 C -0.132329 4 C -0.132311 5 H 0.163179 6 H 0.163182 7 H 0.166901 8 H 0.166902 9 C 0.628380 10 C -0.228056 11 C -0.228092 12 C 0.628395 13 O -0.470747 14 H 0.176555 15 H 0.176567 16 O -0.458047 17 O -0.458049 18 C -0.286708 19 H 0.150365 20 H 0.168036 21 C -0.286690 22 H 0.150360 23 H 0.168035 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050265 2 C 0.050268 3 C 0.034572 4 C 0.034591 9 C 0.628380 10 C -0.051501 11 C -0.051525 12 C 0.628395 13 O -0.470747 16 O -0.458047 17 O -0.458049 18 C 0.031694 21 C 0.031705 Electronic spatial extent (au): = 1919.9549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9140 Y= -0.0001 Z= -1.5519 Tot= 6.1142 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1736 YY= -82.0846 ZZ= -69.1605 XY= -0.0006 XZ= -0.6980 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7007 YY= -4.6117 ZZ= 8.3124 XY= -0.0006 XZ= -0.6980 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7855 YYY= -0.0006 ZZZ= 1.7531 XYY= -27.6206 XXY= 0.0002 XXZ= -9.5783 XZZ= 7.9224 YZZ= -0.0002 YYZ= -1.0048 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7519 YYYY= -846.9500 ZZZZ= -371.7612 XXXY= -0.0014 XXXZ= -3.5561 YYYX= -0.0034 YYYZ= 0.0018 ZZZX= 14.3642 ZZZY= 0.0002 XXYY= -393.4805 XXZZ= -282.8040 YYZZ= -183.2143 XXYZ= 0.0015 YYXZ= 1.2253 ZZXY= -0.0011 N-N= 8.133598306208D+02 E-N=-3.054090619603D+03 KE= 6.071003216456D+02 1|1| IMPERIAL COLLEGE-CHWS-107|FTS|RB3LYP|6-31G(d)|C10H10O3|XZ7013|13- Dec-2015|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connect ivity||endo 631G opt+freq||0,1|C,0.8987845246,-0.7008881241,1.47915174 6|C,0.8986458954,0.7022060824,1.4786763062|C,1.3089000549,1.3658900759 ,0.3268235438|C,1.3092613685,-1.3652765835,0.3278093583|H,0.3700716736 ,-1.2403581062,2.2603578555|H,0.3698299289,1.2420969407,2.2595201511|H ,1.1579966788,2.4405354385,0.2561549862|H,1.1585254087,-2.4399880792,0 .2578084745|C,-1.49449731,-1.1419561125,-0.2585057758|C,-0.3437673759, -0.6972152365,-1.0751326704|C,-0.3438872381,0.6967364974,-1.0754615561 |C,-1.4947460813,1.1416360204,-0.2590488505|O,-2.0722360326,-0.0000698 606,0.3093140471|H,0.0551848787,-1.3434237816,-1.8453561031|H,0.054782 8486,1.3425902823,-1.8461333523|O,-1.9293352725,2.2422309163,-0.049208 3483|O,-1.9288872185,-2.2425256111,-0.0481160708|C,2.420651692,-0.7789 865321,-0.5186350461|H,2.3767845918,-1.1754761702,-1.5385222108|H,3.36 85802818,-1.1416324758,-0.099595674|C,2.4204514822,0.7792791573,-0.519 2044003|H,2.3764625329,1.175010379,-1.5393844052|H,3.3682906875,1.1424 72883,-0.1004480053||Version=EM64W-G09RevD.01|State=1-A|HF=-612.683396 8|RMSD=6.500e-009|RMSF=1.272e-005|Dipole=2.3434478,0.0001317,-0.542943 3|Quadrupole=-2.7739297,-3.4286915,6.2026212,-0.0003214,0.2595131,0.00 21864|PG=C01 [X(C10H10O3)]||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 11 minutes 22.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 13 14:19:01 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo 631G opt+freq.chk" ------------------ endo 631G opt+freq ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8987845246,-0.7008881241,1.479151746 C,0,0.8986458954,0.7022060824,1.4786763062 C,0,1.3089000549,1.3658900759,0.3268235438 C,0,1.3092613685,-1.3652765835,0.3278093583 H,0,0.3700716736,-1.2403581062,2.2603578555 H,0,0.3698299289,1.2420969407,2.2595201511 H,0,1.1579966788,2.4405354385,0.2561549862 H,0,1.1585254087,-2.4399880792,0.2578084745 C,0,-1.49449731,-1.1419561125,-0.2585057758 C,0,-0.3437673759,-0.6972152365,-1.0751326704 C,0,-0.3438872381,0.6967364974,-1.0754615561 C,0,-1.4947460813,1.1416360204,-0.2590488505 O,0,-2.0722360326,-0.0000698606,0.3093140471 H,0,0.0551848787,-1.3434237816,-1.8453561031 H,0,0.0547828486,1.3425902823,-1.8461333523 O,0,-1.9293352725,2.2422309163,-0.0492083483 O,0,-1.9288872185,-2.2425256111,-0.0481160708 C,0,2.420651692,-0.7789865321,-0.5186350461 H,0,2.3767845918,-1.1754761702,-1.5385222108 H,0,3.3685802818,-1.1416324758,-0.099595674 C,0,2.4204514822,0.7792791573,-0.5192044003 H,0,2.3764625329,1.175010379,-1.5393844052 H,0,3.3682906875,1.142472883,-0.1004480053 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4031 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3912 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3912 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0867 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0875 calculate D2E/DX2 analytically ! ! R7 R(3,11) 2.2685 calculate D2E/DX2 analytically ! ! R8 R(3,21) 1.5151 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(4,10) 2.2687 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.5151 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4795 calculate D2E/DX2 analytically ! ! R13 R(9,13) 1.4 calculate D2E/DX2 analytically ! ! R14 R(9,17) 1.2018 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.394 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0817 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.4795 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0817 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.4 calculate D2E/DX2 analytically ! ! R20 R(12,16) 1.2018 calculate D2E/DX2 analytically ! ! R21 R(14,19) 2.3478 calculate D2E/DX2 analytically ! ! R22 R(15,22) 2.3478 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0951 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.098 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.5583 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0951 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5097 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.7779 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.0939 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.509 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.7777 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.0938 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 118.9662 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 98.9881 calculate D2E/DX2 analytically ! ! A9 A(2,3,21) 119.6017 calculate D2E/DX2 analytically ! ! A10 A(7,3,11) 98.64 calculate D2E/DX2 analytically ! ! A11 A(7,3,21) 116.6239 calculate D2E/DX2 analytically ! ! A12 A(11,3,21) 94.3094 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 118.9681 calculate D2E/DX2 analytically ! ! A14 A(1,4,10) 98.9841 calculate D2E/DX2 analytically ! ! A15 A(1,4,18) 119.6033 calculate D2E/DX2 analytically ! ! A16 A(8,4,10) 98.639 calculate D2E/DX2 analytically ! ! A17 A(8,4,18) 116.6248 calculate D2E/DX2 analytically ! ! A18 A(10,4,18) 94.3042 calculate D2E/DX2 analytically ! ! A19 A(10,9,13) 107.4367 calculate D2E/DX2 analytically ! ! A20 A(10,9,17) 130.7737 calculate D2E/DX2 analytically ! ! A21 A(13,9,17) 121.7878 calculate D2E/DX2 analytically ! ! A22 A(4,10,9) 97.8666 calculate D2E/DX2 analytically ! ! A23 A(4,10,11) 107.1381 calculate D2E/DX2 analytically ! ! A24 A(4,10,14) 89.7523 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 107.4979 calculate D2E/DX2 analytically ! ! A26 A(9,10,14) 120.0219 calculate D2E/DX2 analytically ! ! A27 A(11,10,14) 126.6757 calculate D2E/DX2 analytically ! ! A28 A(3,11,10) 107.144 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 97.8704 calculate D2E/DX2 analytically ! ! A30 A(3,11,15) 89.7574 calculate D2E/DX2 analytically ! ! A31 A(10,11,12) 107.4963 calculate D2E/DX2 analytically ! ! A32 A(10,11,15) 126.6717 calculate D2E/DX2 analytically ! ! A33 A(12,11,15) 120.0204 calculate D2E/DX2 analytically ! ! A34 A(11,12,13) 107.4369 calculate D2E/DX2 analytically ! ! A35 A(11,12,16) 130.7718 calculate D2E/DX2 analytically ! ! A36 A(13,12,16) 121.7894 calculate D2E/DX2 analytically ! ! A37 A(9,13,12) 109.2846 calculate D2E/DX2 analytically ! ! A38 A(10,14,19) 103.2335 calculate D2E/DX2 analytically ! ! A39 A(11,15,22) 103.224 calculate D2E/DX2 analytically ! ! A40 A(4,18,19) 110.5373 calculate D2E/DX2 analytically ! ! A41 A(4,18,20) 106.9937 calculate D2E/DX2 analytically ! ! A42 A(4,18,21) 112.7733 calculate D2E/DX2 analytically ! ! A43 A(19,18,20) 105.689 calculate D2E/DX2 analytically ! ! A44 A(19,18,21) 111.2049 calculate D2E/DX2 analytically ! ! A45 A(20,18,21) 109.3003 calculate D2E/DX2 analytically ! ! A46 A(14,19,18) 100.7906 calculate D2E/DX2 analytically ! ! A47 A(3,21,18) 112.7727 calculate D2E/DX2 analytically ! ! A48 A(3,21,22) 110.537 calculate D2E/DX2 analytically ! ! A49 A(3,21,23) 106.9947 calculate D2E/DX2 analytically ! ! A50 A(18,21,22) 111.2047 calculate D2E/DX2 analytically ! ! A51 A(18,21,23) 109.3003 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 105.6892 calculate D2E/DX2 analytically ! ! A53 A(15,22,21) 100.7907 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.005 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 165.5174 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -165.5121 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0003 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -169.9697 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,10) -64.8199 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,18) 35.3878 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -4.4997 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,10) 100.6501 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,18) -159.1422 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) 169.9738 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,11) 64.8209 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,21) -35.3949 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 4.5085 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,11) -100.6443 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,21) 159.1398 calculate D2E/DX2 analytically ! ! D17 D(2,3,11,10) -56.3302 calculate D2E/DX2 analytically ! ! D18 D(2,3,11,12) 54.786 calculate D2E/DX2 analytically ! ! D19 D(2,3,11,15) 175.0831 calculate D2E/DX2 analytically ! ! D20 D(7,3,11,10) -177.6609 calculate D2E/DX2 analytically ! ! D21 D(7,3,11,12) -66.5448 calculate D2E/DX2 analytically ! ! D22 D(7,3,11,15) 53.7524 calculate D2E/DX2 analytically ! ! D23 D(21,3,11,10) 64.5634 calculate D2E/DX2 analytically ! ! D24 D(21,3,11,12) 175.6796 calculate D2E/DX2 analytically ! ! D25 D(21,3,11,15) -64.0233 calculate D2E/DX2 analytically ! ! D26 D(2,3,21,18) 33.5021 calculate D2E/DX2 analytically ! ! D27 D(2,3,21,22) 158.6837 calculate D2E/DX2 analytically ! ! D28 D(2,3,21,23) -86.7054 calculate D2E/DX2 analytically ! ! D29 D(7,3,21,18) -171.2886 calculate D2E/DX2 analytically ! ! D30 D(7,3,21,22) -46.107 calculate D2E/DX2 analytically ! ! D31 D(7,3,21,23) 68.5039 calculate D2E/DX2 analytically ! ! D32 D(11,3,21,18) -69.3833 calculate D2E/DX2 analytically ! ! D33 D(11,3,21,22) 55.7983 calculate D2E/DX2 analytically ! ! D34 D(11,3,21,23) 170.4092 calculate D2E/DX2 analytically ! ! D35 D(1,4,10,9) -54.793 calculate D2E/DX2 analytically ! ! D36 D(1,4,10,11) 56.3218 calculate D2E/DX2 analytically ! ! D37 D(1,4,10,14) -175.0905 calculate D2E/DX2 analytically ! ! D38 D(8,4,10,9) 66.5383 calculate D2E/DX2 analytically ! ! D39 D(8,4,10,11) 177.6531 calculate D2E/DX2 analytically ! ! D40 D(8,4,10,14) -53.7592 calculate D2E/DX2 analytically ! ! D41 D(18,4,10,9) -175.6863 calculate D2E/DX2 analytically ! ! D42 D(18,4,10,11) -64.5715 calculate D2E/DX2 analytically ! ! D43 D(18,4,10,14) 64.0162 calculate D2E/DX2 analytically ! ! D44 D(1,4,18,19) -158.683 calculate D2E/DX2 analytically ! ! D45 D(1,4,18,20) 86.7068 calculate D2E/DX2 analytically ! ! D46 D(1,4,18,21) -33.5005 calculate D2E/DX2 analytically ! ! D47 D(8,4,18,19) 46.0965 calculate D2E/DX2 analytically ! ! D48 D(8,4,18,20) -68.5137 calculate D2E/DX2 analytically ! ! D49 D(8,4,18,21) 171.279 calculate D2E/DX2 analytically ! ! D50 D(10,4,18,19) -55.8051 calculate D2E/DX2 analytically ! ! D51 D(10,4,18,20) -170.4154 calculate D2E/DX2 analytically ! ! D52 D(10,4,18,21) 69.3774 calculate D2E/DX2 analytically ! ! D53 D(13,9,10,4) 105.278 calculate D2E/DX2 analytically ! ! D54 D(13,9,10,11) -5.544 calculate D2E/DX2 analytically ! ! D55 D(13,9,10,14) -160.4322 calculate D2E/DX2 analytically ! ! D56 D(17,9,10,4) -74.2243 calculate D2E/DX2 analytically ! ! D57 D(17,9,10,11) 174.9536 calculate D2E/DX2 analytically ! ! D58 D(17,9,10,14) 20.0655 calculate D2E/DX2 analytically ! ! D59 D(10,9,13,12) 9.1636 calculate D2E/DX2 analytically ! ! D60 D(17,9,13,12) -171.2798 calculate D2E/DX2 analytically ! ! D61 D(4,10,11,3) 0.0047 calculate D2E/DX2 analytically ! ! D62 D(4,10,11,12) -104.3245 calculate D2E/DX2 analytically ! ! D63 D(4,10,11,15) 102.9589 calculate D2E/DX2 analytically ! ! D64 D(9,10,11,3) 104.3279 calculate D2E/DX2 analytically ! ! D65 D(9,10,11,12) -0.0014 calculate D2E/DX2 analytically ! ! D66 D(9,10,11,15) -152.7179 calculate D2E/DX2 analytically ! ! D67 D(14,10,11,3) -102.9398 calculate D2E/DX2 analytically ! ! D68 D(14,10,11,12) 152.7309 calculate D2E/DX2 analytically ! ! D69 D(14,10,11,15) 0.0144 calculate D2E/DX2 analytically ! ! D70 D(4,10,14,19) -36.8207 calculate D2E/DX2 analytically ! ! D71 D(9,10,14,19) -135.771 calculate D2E/DX2 analytically ! ! D72 D(11,10,14,19) 74.5375 calculate D2E/DX2 analytically ! ! D73 D(3,11,12,13) -105.283 calculate D2E/DX2 analytically ! ! D74 D(3,11,12,16) 74.2179 calculate D2E/DX2 analytically ! ! D75 D(10,11,12,13) 5.5464 calculate D2E/DX2 analytically ! ! D76 D(10,11,12,16) -174.9526 calculate D2E/DX2 analytically ! ! D77 D(15,11,12,13) 160.4193 calculate D2E/DX2 analytically ! ! D78 D(15,11,12,16) -20.0798 calculate D2E/DX2 analytically ! ! D79 D(3,11,15,22) 36.8269 calculate D2E/DX2 analytically ! ! D80 D(10,11,15,22) -74.5417 calculate D2E/DX2 analytically ! ! D81 D(12,11,15,22) 135.7845 calculate D2E/DX2 analytically ! ! D82 D(11,12,13,9) -9.1644 calculate D2E/DX2 analytically ! ! D83 D(16,12,13,9) 171.2802 calculate D2E/DX2 analytically ! ! D84 D(10,14,19,18) 18.3645 calculate D2E/DX2 analytically ! ! D85 D(11,15,22,21) -18.3752 calculate D2E/DX2 analytically ! ! D86 D(4,18,19,14) 35.8386 calculate D2E/DX2 analytically ! ! D87 D(20,18,19,14) 151.2684 calculate D2E/DX2 analytically ! ! D88 D(21,18,19,14) -90.2278 calculate D2E/DX2 analytically ! ! D89 D(4,18,21,3) 0.0001 calculate D2E/DX2 analytically ! ! D90 D(4,18,21,22) -124.8179 calculate D2E/DX2 analytically ! ! D91 D(4,18,21,23) 118.8741 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,3) 124.8191 calculate D2E/DX2 analytically ! ! D93 D(19,18,21,22) 0.0011 calculate D2E/DX2 analytically ! ! D94 D(19,18,21,23) -116.3069 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,3) -118.873 calculate D2E/DX2 analytically ! ! D96 D(20,18,21,22) 116.309 calculate D2E/DX2 analytically ! ! D97 D(20,18,21,23) 0.001 calculate D2E/DX2 analytically ! ! D98 D(3,21,22,15) -35.8254 calculate D2E/DX2 analytically ! ! D99 D(18,21,22,15) 90.2398 calculate D2E/DX2 analytically ! ! D100 D(23,21,22,15) -151.2565 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.898785 -0.700888 1.479152 2 6 0 0.898646 0.702206 1.478676 3 6 0 1.308900 1.365890 0.326824 4 6 0 1.309261 -1.365277 0.327809 5 1 0 0.370072 -1.240358 2.260358 6 1 0 0.369830 1.242097 2.259520 7 1 0 1.157997 2.440535 0.256155 8 1 0 1.158525 -2.439988 0.257808 9 6 0 -1.494497 -1.141956 -0.258506 10 6 0 -0.343767 -0.697215 -1.075133 11 6 0 -0.343887 0.696736 -1.075462 12 6 0 -1.494746 1.141636 -0.259049 13 8 0 -2.072236 -0.000070 0.309314 14 1 0 0.055185 -1.343424 -1.845356 15 1 0 0.054783 1.342590 -1.846133 16 8 0 -1.929335 2.242231 -0.049208 17 8 0 -1.928887 -2.242526 -0.048116 18 6 0 2.420652 -0.778987 -0.518635 19 1 0 2.376785 -1.175476 -1.538522 20 1 0 3.368580 -1.141632 -0.099596 21 6 0 2.420451 0.779279 -0.519204 22 1 0 2.376463 1.175010 -1.539384 23 1 0 3.368291 1.142473 -0.100448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403094 0.000000 3 C 2.401588 1.391240 0.000000 4 C 1.391220 2.401580 2.731167 0.000000 5 H 1.086668 2.159623 3.378237 2.152307 0.000000 6 H 2.159620 1.086667 2.152323 3.378230 2.482455 7 H 3.381043 2.140937 1.087487 3.809491 4.264579 8 H 2.140937 3.381041 3.809473 1.087486 2.463935 9 C 2.990283 3.485093 3.806697 2.873099 3.135438 10 C 2.840478 3.166056 2.992189 2.268712 3.453993 11 C 3.166013 2.840341 2.268452 2.992318 3.922979 12 C 3.485000 2.990169 2.872972 3.806766 3.936858 13 O 3.269041 3.269058 3.646674 3.646732 3.362998 14 H 3.489536 3.993147 3.691957 2.509150 4.119061 15 H 3.993202 3.489492 2.509003 3.692193 4.861512 16 O 4.358451 3.564209 3.375728 4.862588 4.769674 17 O 3.564396 4.358610 4.862562 3.375869 3.408607 18 C 2.512634 2.915422 2.559548 1.515055 3.484328 19 H 3.393534 3.848905 3.328428 2.158431 4.296812 20 H 2.964218 3.462840 3.272886 2.115062 3.817091 21 C 2.915440 2.512640 1.515065 2.559550 4.001120 22 H 3.848907 3.393549 2.158439 3.328421 4.929265 23 H 3.462885 2.964222 2.115081 3.272891 4.498956 6 7 8 9 10 6 H 0.000000 7 H 2.463926 0.000000 8 H 4.264580 4.880524 0.000000 9 C 3.936989 4.487187 2.998332 0.000000 10 C 3.923017 3.724661 2.659111 1.479477 0.000000 11 C 3.453826 2.658889 3.724768 2.317781 1.393952 12 C 3.135271 2.998269 4.487207 2.283592 2.317783 13 O 3.363030 4.048924 4.048910 1.400038 2.321704 14 H 4.861474 4.466642 2.615935 2.227150 1.081662 15 H 4.118949 2.615756 4.466847 3.330736 2.216775 16 O 3.408322 3.108728 5.617145 3.418422 3.493836 17 O 4.769893 5.617161 3.108810 1.201754 2.440359 18 C 4.001099 3.543998 2.225928 3.940534 2.821062 19 H 4.929265 4.216853 2.511961 4.077547 2.800869 20 H 4.498900 4.224354 2.588012 4.865673 3.864027 21 C 3.484331 2.225926 3.543993 4.368745 3.182766 22 H 4.296830 2.512006 4.216810 4.689703 3.334728 23 H 3.817085 2.587959 4.224386 5.374970 4.256035 11 12 13 14 15 11 C 0.000000 12 C 1.479507 0.000000 13 O 2.321709 1.400008 0.000000 14 H 2.216811 3.330793 3.312570 0.000000 15 H 1.081665 2.227164 3.312537 2.686014 0.000000 16 O 2.440368 1.201753 2.275274 4.474526 2.824007 17 O 3.493841 3.418409 2.275283 2.824004 4.474469 18 C 3.182843 4.368812 4.634463 2.770237 3.443933 19 H 3.334915 4.689863 4.958817 2.347803 3.439037 20 H 4.256093 5.375005 5.574303 3.750598 4.494776 21 C 2.820958 3.940527 4.634444 3.443695 2.770279 22 H 2.800763 4.077576 4.958772 3.438671 2.347845 23 H 3.863884 4.865622 5.574284 4.494559 3.750573 16 17 18 19 20 16 O 0.000000 17 O 4.484757 0.000000 18 C 5.317001 4.613223 0.000000 19 H 5.695739 4.679606 1.095125 0.000000 20 H 6.286571 5.410894 1.098032 1.747946 0.000000 21 C 4.613217 5.316952 1.558266 2.204991 2.182870 22 H 4.679688 5.695566 2.204991 2.350487 2.902434 23 H 5.410816 6.286577 2.182867 2.902418 2.284106 21 22 23 21 C 0.000000 22 H 1.095128 0.000000 23 H 1.098028 1.747947 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 -0.934060 0.701442 1.461052 2 6 0 -0.934056 -0.701653 1.460942 3 6 0 -1.310852 -1.365596 0.297862 4 6 0 -1.310953 1.365571 0.298135 5 1 0 -0.428135 1.241063 2.257103 6 1 0 -0.428131 -1.241392 2.256911 7 1 0 -1.158079 -2.440274 0.231870 8 1 0 -1.158140 2.440250 0.232253 9 6 0 1.508585 1.141823 -0.206683 10 6 0 0.381939 0.696983 -1.056177 11 6 0 0.381922 -0.696969 -1.056144 12 6 0 1.508608 -1.141769 -0.206631 13 8 0 2.069517 0.000028 0.377923 14 1 0 0.005528 1.343030 -1.837796 15 1 0 0.005668 -1.342984 -1.837871 16 8 0 1.936822 -2.242352 0.015989 17 8 0 1.936816 2.242405 0.015915 18 6 0 -2.397427 0.779170 -0.579988 19 1 0 -2.324002 1.175390 -1.598279 20 1 0 -3.357055 1.142018 -0.188669 21 6 0 -2.397375 -0.779096 -0.580151 22 1 0 -2.323903 -1.175096 -1.598527 23 1 0 -3.356982 -1.142088 -0.188925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240132 0.8477139 0.6467041 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3598306208 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo 631G opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683396788 A.U. after 1 cycles NFock= 1 Conv=0.70D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.46D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.26D+01 6.82D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.88D-04. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.60D-12 3.20D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.68D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 414 with 72 vectors. Isotropic polarizability for W= 0.000000 110.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20129 -19.14545 -19.14544 -10.32362 -10.32360 Alpha occ. eigenvalues -- -10.23149 -10.23147 -10.22562 -10.22506 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20982 -10.20929 -1.12095 -1.05652 Alpha occ. eigenvalues -- -1.01835 -0.87274 -0.81557 -0.77178 -0.77020 Alpha occ. eigenvalues -- -0.68415 -0.64120 -0.62294 -0.61481 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39955 -0.38853 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35778 -0.34490 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26657 -0.24228 Alpha virt. eigenvalues -- -0.06775 -0.05261 0.01827 0.05336 0.05760 Alpha virt. eigenvalues -- 0.09715 0.10259 0.10575 0.12020 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21244 0.22064 0.22442 0.25425 Alpha virt. eigenvalues -- 0.27490 0.27659 0.30572 0.32445 0.38987 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44300 0.45560 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52376 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55884 0.56251 0.57122 0.59321 0.61789 Alpha virt. eigenvalues -- 0.62010 0.63277 0.64372 0.65596 0.67822 Alpha virt. eigenvalues -- 0.70069 0.71689 0.72983 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77518 0.78678 0.81831 0.82095 0.82293 Alpha virt. eigenvalues -- 0.82948 0.83576 0.84459 0.85552 0.86020 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89301 0.90772 0.92058 Alpha virt. eigenvalues -- 0.94367 0.94388 0.97258 0.99760 1.03102 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07564 1.07800 1.08165 Alpha virt. eigenvalues -- 1.14947 1.15944 1.18249 1.19677 1.23766 Alpha virt. eigenvalues -- 1.24275 1.31783 1.35069 1.35627 1.37405 Alpha virt. eigenvalues -- 1.38491 1.40375 1.43686 1.45296 1.48596 Alpha virt. eigenvalues -- 1.50205 1.51620 1.52380 1.61580 1.63363 Alpha virt. eigenvalues -- 1.69145 1.71423 1.72023 1.73004 1.76306 Alpha virt. eigenvalues -- 1.77756 1.77918 1.79642 1.80455 1.82032 Alpha virt. eigenvalues -- 1.82442 1.84874 1.85991 1.86522 1.89839 Alpha virt. eigenvalues -- 1.92883 1.95319 1.96029 1.98628 2.01076 Alpha virt. eigenvalues -- 2.04060 2.05346 2.07175 2.08676 2.08811 Alpha virt. eigenvalues -- 2.13515 2.14458 2.22480 2.22561 2.26000 Alpha virt. eigenvalues -- 2.26698 2.29475 2.29541 2.31459 2.37115 Alpha virt. eigenvalues -- 2.37561 2.38758 2.41448 2.42273 2.46730 Alpha virt. eigenvalues -- 2.52134 2.57990 2.58159 2.62350 2.64349 Alpha virt. eigenvalues -- 2.65797 2.67076 2.67365 2.69213 2.69764 Alpha virt. eigenvalues -- 2.72638 2.81354 2.83419 2.89750 2.92084 Alpha virt. eigenvalues -- 2.99338 3.03257 3.08489 3.14577 3.23701 Alpha virt. eigenvalues -- 4.03890 4.09578 4.10945 4.17761 4.30257 Alpha virt. eigenvalues -- 4.34169 4.40750 4.41729 4.50915 4.54853 Alpha virt. eigenvalues -- 4.55466 4.74079 4.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895949 0.512227 -0.042802 0.546518 0.372195 -0.045388 2 C 0.512227 4.895994 0.546493 -0.042800 -0.045389 0.372194 3 C -0.042802 0.546493 4.989201 -0.021649 0.005500 -0.047013 4 C 0.546518 -0.042800 -0.021649 4.989160 -0.047014 0.005500 5 H 0.372195 -0.045389 0.005500 -0.047014 0.557652 -0.006169 6 H -0.045388 0.372194 -0.047013 0.005500 -0.006169 0.557647 7 H 0.006671 -0.038226 0.364727 0.000227 -0.000121 -0.006575 8 H -0.038226 0.006671 0.000227 0.364728 -0.006575 -0.000121 9 C -0.002568 -0.000912 0.000234 -0.005487 0.001551 -0.000066 10 C -0.003722 -0.030010 -0.018693 0.100595 0.000664 -0.000077 11 C -0.030002 -0.003736 0.100628 -0.018685 -0.000076 0.000664 12 C -0.000913 -0.002568 -0.005496 0.000234 -0.000066 0.001552 13 O 0.003592 0.003592 -0.002028 -0.002028 -0.000306 -0.000306 14 H 0.000291 0.000617 0.000942 -0.009875 -0.000073 0.000007 15 H 0.000617 0.000292 -0.009882 0.000943 0.000007 -0.000073 16 O 0.000144 -0.002277 -0.002597 0.000023 0.000002 0.000300 17 O -0.002276 0.000144 0.000023 -0.002597 0.000299 0.000002 18 C -0.031222 -0.028370 -0.031952 0.372822 0.005056 -0.000087 19 H 0.003594 0.000743 0.001400 -0.033831 -0.000151 0.000012 20 H -0.005809 0.001668 0.001682 -0.035603 -0.000088 -0.000002 21 C -0.028370 -0.031221 0.372816 -0.031952 -0.000087 0.005056 22 H 0.000743 0.003594 -0.033834 0.001400 0.000012 -0.000151 23 H 0.001668 -0.005808 -0.035599 0.001682 -0.000002 -0.000088 7 8 9 10 11 12 1 C 0.006671 -0.038226 -0.002568 -0.003722 -0.030002 -0.000913 2 C -0.038226 0.006671 -0.000912 -0.030010 -0.003736 -0.002568 3 C 0.364727 0.000227 0.000234 -0.018693 0.100628 -0.005496 4 C 0.000227 0.364728 -0.005487 0.100595 -0.018685 0.000234 5 H -0.000121 -0.006575 0.001551 0.000664 -0.000076 -0.000066 6 H -0.006575 -0.000121 -0.000066 -0.000077 0.000664 0.001552 7 H 0.559474 -0.000004 -0.000021 0.001416 -0.013637 -0.000207 8 H -0.000004 0.559469 -0.000206 -0.013631 0.001415 -0.000021 9 C -0.000021 -0.000206 4.305765 0.325424 -0.030436 -0.025548 10 C 0.001416 -0.013631 0.325424 5.397000 0.368534 -0.030440 11 C -0.013637 0.001415 -0.030436 0.368534 5.397058 0.325390 12 C -0.000207 -0.000021 -0.025548 -0.030440 0.325390 4.305782 13 O 0.000070 0.000070 0.215534 -0.099415 -0.099422 0.215554 14 H -0.000042 -0.000241 -0.026623 0.356128 -0.030385 0.003713 15 H -0.000242 -0.000042 0.003712 -0.030384 0.356128 -0.026621 16 O 0.002777 0.000000 0.000059 0.003664 -0.074188 0.610116 17 O 0.000000 0.002776 0.610124 -0.074188 0.003664 0.000058 18 C 0.004711 -0.045646 0.000741 -0.012733 -0.010356 0.000133 19 H -0.000142 -0.001302 0.000255 -0.005205 0.001199 -0.000019 20 H -0.000094 -0.000717 -0.000028 0.002100 0.000187 0.000002 21 C -0.045644 0.004711 0.000133 -0.010358 -0.012745 0.000742 22 H -0.001301 -0.000142 -0.000019 0.001199 -0.005206 0.000255 23 H -0.000718 -0.000094 0.000002 0.000187 0.002101 -0.000028 13 14 15 16 17 18 1 C 0.003592 0.000291 0.000617 0.000144 -0.002276 -0.031222 2 C 0.003592 0.000617 0.000292 -0.002277 0.000144 -0.028370 3 C -0.002028 0.000942 -0.009882 -0.002597 0.000023 -0.031952 4 C -0.002028 -0.009875 0.000943 0.000023 -0.002597 0.372822 5 H -0.000306 -0.000073 0.000007 0.000002 0.000299 0.005056 6 H -0.000306 0.000007 -0.000073 0.000300 0.000002 -0.000087 7 H 0.000070 -0.000042 -0.000242 0.002777 0.000000 0.004711 8 H 0.000070 -0.000241 -0.000042 0.000000 0.002776 -0.045646 9 C 0.215534 -0.026623 0.003712 0.000059 0.610124 0.000741 10 C -0.099415 0.356128 -0.030384 0.003664 -0.074188 -0.012733 11 C -0.099422 -0.030385 0.356128 -0.074188 0.003664 -0.010356 12 C 0.215554 0.003713 -0.026621 0.610116 0.000058 0.000133 13 O 8.360676 0.002655 0.002655 -0.065067 -0.065068 -0.000007 14 H 0.002655 0.527685 -0.002602 -0.000034 0.000418 -0.003136 15 H 0.002655 -0.002602 0.527679 0.000418 -0.000034 -0.000388 16 O -0.065067 -0.000034 0.000418 7.984642 -0.000027 0.000000 17 O -0.065068 0.000418 -0.000034 -0.000027 7.984639 0.000089 18 C -0.000007 -0.003136 -0.000388 0.000000 0.000089 5.061521 19 H 0.000000 0.004556 -0.000242 0.000000 0.000004 0.364444 20 H 0.000000 0.000061 0.000014 0.000000 -0.000001 0.375140 21 C -0.000007 -0.000388 -0.003139 0.000089 0.000000 0.327541 22 H 0.000000 -0.000242 0.004556 0.000004 0.000000 -0.029462 23 H 0.000000 0.000014 0.000061 -0.000001 0.000000 -0.032130 19 20 21 22 23 1 C 0.003594 -0.005809 -0.028370 0.000743 0.001668 2 C 0.000743 0.001668 -0.031221 0.003594 -0.005808 3 C 0.001400 0.001682 0.372816 -0.033834 -0.035599 4 C -0.033831 -0.035603 -0.031952 0.001400 0.001682 5 H -0.000151 -0.000088 -0.000087 0.000012 -0.000002 6 H 0.000012 -0.000002 0.005056 -0.000151 -0.000088 7 H -0.000142 -0.000094 -0.045644 -0.001301 -0.000718 8 H -0.001302 -0.000717 0.004711 -0.000142 -0.000094 9 C 0.000255 -0.000028 0.000133 -0.000019 0.000002 10 C -0.005205 0.002100 -0.010358 0.001199 0.000187 11 C 0.001199 0.000187 -0.012745 -0.005206 0.002101 12 C -0.000019 0.000002 0.000742 0.000255 -0.000028 13 O 0.000000 0.000000 -0.000007 0.000000 0.000000 14 H 0.004556 0.000061 -0.000388 -0.000242 0.000014 15 H -0.000242 0.000014 -0.003139 0.004556 0.000061 16 O 0.000000 0.000000 0.000089 0.000004 -0.000001 17 O 0.000004 -0.000001 0.000000 0.000000 0.000000 18 C 0.364444 0.375140 0.327541 -0.029462 -0.032130 19 H 0.587024 -0.037927 -0.029462 -0.009547 0.004233 20 H -0.037927 0.570723 -0.032131 0.004233 -0.011446 21 C -0.029462 -0.032131 5.061523 0.364442 0.375141 22 H -0.009547 0.004233 0.364442 0.587032 -0.037927 23 H 0.004233 -0.011446 0.375141 -0.037927 0.570719 Mulliken charges: 1 1 C -0.112914 2 C -0.112913 3 C -0.132329 4 C -0.132310 5 H 0.163179 6 H 0.163182 7 H 0.166901 8 H 0.166902 9 C 0.628380 10 C -0.228057 11 C -0.228094 12 C 0.628394 13 O -0.470746 14 H 0.176555 15 H 0.176567 16 O -0.458047 17 O -0.458049 18 C -0.286708 19 H 0.150365 20 H 0.168036 21 C -0.286690 22 H 0.150360 23 H 0.168035 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050265 2 C 0.050269 3 C 0.034572 4 C 0.034592 9 C 0.628380 10 C -0.051502 11 C -0.051527 12 C 0.628394 13 O -0.470746 16 O -0.458047 17 O -0.458049 18 C 0.031694 21 C 0.031705 APT charges: 1 1 C -0.096304 2 C -0.096289 3 C 0.114425 4 C 0.114513 5 H 0.048044 6 H 0.048049 7 H 0.003862 8 H 0.003859 9 C 1.079626 10 C -0.140893 11 C -0.140720 12 C 1.079547 13 O -0.751987 14 H 0.043505 15 H 0.043489 16 O -0.706622 17 O -0.706655 18 C 0.074756 19 H -0.020082 20 H -0.024413 21 C 0.074788 22 H -0.020089 23 H -0.024412 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.048260 2 C -0.048239 3 C 0.118287 4 C 0.118373 9 C 1.079626 10 C -0.097388 11 C -0.097231 12 C 1.079547 13 O -0.751987 16 O -0.706622 17 O -0.706655 18 C 0.030262 21 C 0.030287 Electronic spatial extent (au): = 1919.9549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9140 Y= -0.0001 Z= -1.5519 Tot= 6.1142 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1736 YY= -82.0846 ZZ= -69.1605 XY= -0.0006 XZ= -0.6980 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7007 YY= -4.6117 ZZ= 8.3124 XY= -0.0006 XZ= -0.6980 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7855 YYY= -0.0007 ZZZ= 1.7531 XYY= -27.6206 XXY= 0.0002 XXZ= -9.5783 XZZ= 7.9224 YZZ= -0.0002 YYZ= -1.0048 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7517 YYYY= -846.9499 ZZZZ= -371.7612 XXXY= -0.0015 XXXZ= -3.5561 YYYX= -0.0035 YYYZ= 0.0018 ZZZX= 14.3641 ZZZY= 0.0002 XXYY= -393.4804 XXZZ= -282.8040 YYZZ= -183.2143 XXYZ= 0.0015 YYXZ= 1.2253 ZZXY= -0.0011 N-N= 8.133598306208D+02 E-N=-3.054090622330D+03 KE= 6.071003195192D+02 Exact polarizability: 116.719 0.001 120.941 -1.897 -0.001 93.076 Approx polarizability: 182.091 0.006 232.711 -16.758 -0.005 170.744 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 --- -446.8013 -14.1411 -0.0005 -0.0005 -0.0005 4.6784 Low frequencies --- 11.3124 59.6947 118.3635 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2483228 23.7223241 7.2750197 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 -- -446.8007 59.6812 118.3415 Red. masses -- 7.5743 4.5309 6.0189 Frc consts -- 0.8909 0.0095 0.0497 IR Inten -- 1.4532 1.2853 0.2308 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.02 0.04 -0.16 0.07 0.10 0.04 -0.04 2 6 0.01 0.06 0.02 -0.04 -0.16 -0.07 -0.10 0.04 0.04 3 6 0.28 0.09 -0.24 -0.05 -0.03 -0.15 -0.18 0.02 0.08 4 6 0.28 -0.09 -0.24 0.05 -0.03 0.15 0.18 0.02 -0.08 5 1 -0.23 0.01 0.12 0.09 -0.27 0.11 0.19 0.01 -0.08 6 1 -0.23 -0.01 0.12 -0.09 -0.27 -0.11 -0.19 0.01 0.08 7 1 0.16 0.07 -0.14 -0.12 -0.03 -0.23 -0.32 0.00 0.14 8 1 0.16 -0.07 -0.14 0.12 -0.03 0.23 0.32 0.00 -0.14 9 6 -0.04 0.01 0.02 -0.01 0.03 -0.10 -0.10 -0.05 0.02 10 6 -0.27 0.08 0.25 -0.01 -0.05 -0.04 -0.04 -0.15 -0.02 11 6 -0.27 -0.08 0.25 0.01 -0.05 0.04 0.04 -0.15 0.02 12 6 -0.04 -0.01 0.02 0.01 0.03 0.10 0.10 -0.05 -0.02 13 8 -0.01 0.00 -0.03 0.00 0.07 0.00 0.00 0.00 0.00 14 1 0.13 -0.07 -0.08 -0.08 -0.10 -0.04 -0.03 -0.20 -0.07 15 1 0.13 0.07 -0.08 0.08 -0.10 0.04 0.03 -0.20 0.07 16 8 0.01 0.00 -0.01 0.00 0.04 0.20 0.28 0.00 -0.10 17 8 0.01 0.00 -0.01 0.00 0.04 -0.20 -0.28 0.00 0.10 18 6 0.01 0.00 -0.01 -0.01 0.11 0.12 0.04 0.12 0.03 19 1 -0.13 -0.01 -0.02 -0.08 0.27 0.18 -0.07 0.15 0.03 20 1 0.10 0.02 0.17 0.02 0.04 0.25 0.11 0.16 0.17 21 6 0.01 0.00 -0.01 0.01 0.11 -0.12 -0.04 0.12 -0.03 22 1 -0.13 0.01 -0.02 0.08 0.27 -0.18 0.07 0.15 -0.03 23 1 0.10 -0.02 0.17 -0.02 0.04 -0.25 -0.11 0.16 -0.17 4 5 6 A A A Frequencies -- 126.1243 164.5954 175.5143 Red. masses -- 6.9818 4.9147 15.1631 Frc consts -- 0.0654 0.0784 0.2752 IR Inten -- 4.0278 0.0020 2.3999 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.00 -0.09 0.07 -0.11 -0.04 0.05 0.00 -0.01 2 6 0.26 0.00 -0.09 -0.07 -0.11 0.04 0.05 0.00 -0.01 3 6 0.14 0.00 -0.05 -0.23 -0.13 0.12 0.01 0.00 0.00 4 6 0.14 0.00 -0.05 0.23 -0.13 -0.12 0.01 0.00 0.00 5 1 0.36 0.00 -0.15 0.11 -0.13 -0.05 0.07 0.00 -0.02 6 1 0.36 0.00 -0.15 -0.11 -0.13 0.05 0.07 0.00 -0.02 7 1 0.15 0.01 -0.08 -0.25 -0.14 0.09 -0.01 -0.01 0.01 8 1 0.15 -0.01 -0.08 0.25 -0.14 -0.09 -0.01 0.01 0.01 9 6 -0.12 0.01 0.01 0.04 0.07 0.02 -0.08 -0.02 0.06 10 6 0.03 0.00 -0.17 -0.05 0.10 0.08 0.00 0.00 -0.03 11 6 0.03 0.00 -0.17 0.05 0.10 -0.08 0.00 0.00 -0.03 12 6 -0.12 -0.01 0.01 -0.04 0.07 -0.02 -0.08 0.02 0.06 13 8 -0.20 0.00 0.08 0.00 0.07 0.00 -0.53 0.00 0.55 14 1 0.06 0.01 -0.17 0.02 0.13 0.06 0.09 -0.02 -0.09 15 1 0.06 -0.01 -0.17 -0.02 0.13 -0.06 0.09 0.02 -0.09 16 8 -0.21 -0.01 0.15 -0.08 0.07 0.03 0.26 0.08 -0.31 17 8 -0.21 0.01 0.15 0.08 0.07 -0.03 0.26 -0.08 -0.31 18 6 0.04 0.00 0.06 0.14 -0.05 -0.08 0.00 0.00 0.02 19 1 -0.06 0.00 0.06 0.23 -0.18 -0.13 -0.02 0.00 0.02 20 1 0.09 0.00 0.17 0.19 0.16 -0.15 0.01 0.00 0.04 21 6 0.04 0.00 0.06 -0.14 -0.05 0.08 0.00 0.00 0.02 22 1 -0.06 0.00 0.06 -0.23 -0.18 0.13 -0.02 0.00 0.02 23 1 0.09 0.00 0.17 -0.19 0.16 0.15 0.01 0.00 0.04 7 8 9 A A A Frequencies -- 208.6556 242.2989 365.1690 Red. masses -- 1.9727 3.9024 3.2795 Frc consts -- 0.0506 0.1350 0.2577 IR Inten -- 1.0713 2.7883 0.1423 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.04 0.07 0.00 -0.15 0.17 0.00 -0.06 2 6 -0.05 0.04 0.04 0.07 0.00 -0.15 0.17 0.00 -0.06 3 6 -0.05 -0.02 0.07 -0.08 0.01 -0.10 -0.10 -0.02 0.05 4 6 0.05 -0.02 -0.07 -0.08 -0.01 -0.10 -0.10 0.02 0.05 5 1 0.11 0.05 -0.08 0.20 0.00 -0.23 0.36 0.01 -0.19 6 1 -0.11 0.05 0.08 0.20 0.00 -0.23 0.36 -0.01 -0.19 7 1 -0.03 -0.02 0.13 -0.10 0.00 -0.12 -0.17 -0.03 0.08 8 1 0.03 -0.02 -0.13 -0.10 0.00 -0.12 -0.17 0.03 0.08 9 6 0.02 0.01 0.02 0.06 0.00 0.04 -0.03 0.00 0.05 10 6 -0.02 0.03 0.03 0.03 0.01 0.04 -0.09 -0.01 0.15 11 6 0.02 0.03 -0.03 0.03 -0.01 0.04 -0.09 0.01 0.15 12 6 -0.02 0.01 -0.02 0.06 0.00 0.04 -0.03 0.00 0.05 13 8 0.00 0.00 0.00 0.07 0.00 0.02 0.05 0.00 0.02 14 1 0.01 0.04 0.02 0.07 -0.01 0.00 -0.11 0.00 0.18 15 1 -0.01 0.04 -0.02 0.07 0.01 0.00 -0.11 0.00 0.18 16 8 -0.05 0.00 0.00 0.10 0.02 0.06 -0.04 -0.02 -0.06 17 8 0.05 0.00 0.00 0.10 -0.02 0.06 -0.04 0.02 -0.06 18 6 -0.09 -0.05 0.11 -0.23 0.00 0.08 0.03 0.00 -0.11 19 1 -0.40 0.09 0.14 -0.40 0.00 0.06 0.23 0.00 -0.09 20 1 -0.03 -0.22 0.42 -0.15 0.02 0.25 -0.04 0.01 -0.31 21 6 0.09 -0.05 -0.11 -0.23 0.00 0.08 0.03 0.00 -0.11 22 1 0.40 0.09 -0.14 -0.40 0.00 0.06 0.23 0.00 -0.09 23 1 0.03 -0.22 -0.42 -0.15 -0.02 0.25 -0.04 -0.01 -0.31 10 11 12 A A A Frequencies -- 409.0718 414.8428 537.5106 Red. masses -- 9.1870 6.2807 4.5672 Frc consts -- 0.9058 0.6368 0.7775 IR Inten -- 7.9886 1.1003 0.4749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.02 -0.11 0.02 0.03 -0.06 0.16 0.20 2 6 -0.06 0.00 -0.02 0.11 0.02 -0.03 0.06 0.16 -0.20 3 6 0.05 0.00 -0.06 0.02 0.02 0.03 -0.13 0.03 -0.08 4 6 0.05 0.00 -0.06 -0.02 0.02 -0.03 0.13 0.03 0.08 5 1 -0.10 -0.02 0.01 -0.23 0.07 0.07 -0.23 0.06 0.38 6 1 -0.10 0.02 0.01 0.23 0.07 -0.07 0.23 0.06 -0.38 7 1 0.12 0.02 -0.11 0.04 0.03 -0.04 0.05 0.05 0.08 8 1 0.12 -0.02 -0.11 -0.04 0.03 0.04 -0.05 0.05 -0.08 9 6 0.08 0.02 0.09 -0.12 -0.07 0.13 0.01 -0.02 0.00 10 6 0.18 -0.02 0.07 -0.25 0.03 0.29 0.02 0.02 0.01 11 6 0.18 0.02 0.07 0.25 0.03 -0.29 -0.02 0.02 -0.01 12 6 0.08 -0.02 0.09 0.12 -0.07 -0.13 -0.01 -0.02 0.00 13 8 0.20 0.00 0.24 0.00 -0.06 0.00 0.00 -0.03 0.00 14 1 0.26 0.01 0.06 -0.20 0.14 0.36 0.04 0.04 0.02 15 1 0.26 -0.01 0.06 0.20 0.14 -0.36 -0.04 0.04 -0.02 16 8 -0.25 -0.22 -0.24 0.03 -0.06 0.14 0.03 0.00 0.02 17 8 -0.25 0.22 -0.24 -0.03 -0.06 -0.14 -0.03 0.00 -0.02 18 6 -0.05 0.00 0.07 -0.04 0.08 -0.02 0.15 -0.16 0.11 19 1 -0.20 0.00 0.05 -0.02 0.06 -0.03 0.11 -0.10 0.13 20 1 0.02 0.00 0.23 -0.04 0.07 -0.03 0.21 -0.10 0.18 21 6 -0.05 0.00 0.07 0.04 0.08 0.02 -0.15 -0.16 -0.11 22 1 -0.20 0.00 0.05 0.02 0.06 0.03 -0.11 -0.10 -0.13 23 1 0.02 0.00 0.23 0.04 0.07 0.03 -0.21 -0.10 -0.18 13 14 15 A A A Frequencies -- 552.2551 593.1878 600.6023 Red. masses -- 3.0970 6.0096 4.7770 Frc consts -- 0.5565 1.2459 1.0153 IR Inten -- 0.4114 0.1647 5.8905 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.04 -0.03 0.10 -0.03 0.21 0.08 0.05 0.03 2 6 -0.23 0.04 0.03 0.10 0.03 0.21 -0.08 0.05 -0.03 3 6 0.07 0.05 -0.10 -0.02 0.31 0.01 0.01 0.02 -0.06 4 6 -0.07 0.05 0.10 -0.02 -0.31 0.01 -0.01 0.02 0.06 5 1 0.48 -0.04 -0.13 0.06 0.21 0.07 0.17 -0.01 0.01 6 1 -0.48 -0.04 0.13 0.06 -0.21 0.07 -0.17 -0.01 -0.01 7 1 0.05 0.04 0.02 -0.12 0.30 0.01 0.00 0.01 0.04 8 1 -0.05 0.04 -0.02 -0.12 -0.30 0.01 0.00 0.01 -0.04 9 6 -0.01 -0.03 0.05 0.05 0.08 -0.05 -0.15 0.11 -0.08 10 6 0.02 0.04 0.06 0.05 0.03 -0.05 -0.20 -0.12 -0.02 11 6 -0.02 0.04 -0.06 0.05 -0.03 -0.05 0.20 -0.12 0.02 12 6 0.01 -0.03 -0.05 0.05 -0.08 -0.05 0.15 0.11 0.08 13 8 0.00 -0.04 0.00 -0.05 0.00 0.01 0.00 0.13 0.00 14 1 0.00 0.15 0.16 0.11 -0.04 -0.14 -0.40 -0.33 -0.10 15 1 0.00 0.15 -0.16 0.11 0.04 -0.14 0.40 -0.33 0.10 16 8 0.04 0.00 0.05 0.01 -0.09 0.02 -0.15 -0.06 -0.10 17 8 -0.04 0.00 -0.05 0.01 0.09 0.02 0.15 -0.06 0.10 18 6 0.02 -0.08 0.02 -0.16 -0.06 -0.13 0.03 -0.04 0.01 19 1 0.21 -0.09 0.03 0.08 0.04 -0.07 0.15 -0.05 0.02 20 1 -0.06 -0.06 -0.19 -0.13 0.11 -0.21 -0.01 0.00 -0.12 21 6 -0.02 -0.08 -0.02 -0.16 0.06 -0.13 -0.03 -0.04 -0.01 22 1 -0.21 -0.09 -0.03 0.08 -0.04 -0.07 -0.15 -0.05 -0.02 23 1 0.06 -0.06 0.19 -0.13 -0.11 -0.21 0.01 0.00 0.12 16 17 18 A A A Frequencies -- 625.2163 717.7902 730.7651 Red. masses -- 9.3280 8.0405 4.0959 Frc consts -- 2.1483 2.4408 1.2887 IR Inten -- 3.6264 22.4848 17.4349 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.08 0.02 -0.03 -0.02 0.03 0.00 0.00 2 6 0.02 0.00 0.08 -0.02 -0.03 0.02 0.03 0.00 0.00 3 6 0.02 0.14 -0.01 -0.02 0.00 0.02 0.00 0.00 0.00 4 6 0.02 -0.14 -0.01 0.02 0.00 -0.02 0.00 0.00 0.00 5 1 0.06 0.09 0.00 0.03 -0.03 -0.03 -0.19 0.04 0.12 6 1 0.06 -0.09 0.00 -0.03 -0.03 0.03 -0.19 -0.04 0.12 7 1 0.11 0.16 -0.09 0.12 0.03 -0.11 -0.15 -0.03 0.09 8 1 0.11 -0.16 -0.09 -0.12 0.03 0.11 -0.15 0.03 0.09 9 6 -0.04 -0.33 0.08 -0.12 -0.04 -0.27 -0.21 0.06 0.23 10 6 0.01 -0.05 -0.07 -0.14 0.35 -0.14 0.04 0.01 -0.06 11 6 0.01 0.05 -0.07 0.14 0.35 0.14 0.04 -0.01 -0.06 12 6 -0.04 0.33 0.08 0.12 -0.04 0.27 -0.21 -0.06 0.23 13 8 0.22 0.00 0.09 0.00 -0.10 0.00 0.06 0.00 -0.15 14 1 0.26 0.22 0.04 0.01 0.29 -0.28 0.44 -0.04 -0.30 15 1 0.26 -0.22 0.04 -0.01 0.29 0.28 0.44 0.04 -0.30 16 8 -0.10 0.35 -0.07 0.10 -0.18 0.00 0.07 -0.02 -0.05 17 8 -0.10 -0.35 -0.07 -0.10 -0.18 0.00 0.07 0.02 -0.05 18 6 -0.05 -0.02 -0.04 0.01 0.00 -0.01 0.00 -0.01 0.00 19 1 0.00 0.03 -0.02 -0.04 -0.02 -0.03 -0.01 0.01 0.01 20 1 -0.02 0.04 -0.02 0.02 0.00 0.02 0.01 -0.02 0.03 21 6 -0.05 0.02 -0.04 -0.01 0.00 0.01 0.00 0.01 0.00 22 1 0.00 -0.03 -0.02 0.04 -0.02 0.03 -0.01 -0.01 0.01 23 1 -0.02 -0.04 -0.02 -0.02 0.00 -0.02 0.01 0.02 0.03 19 20 21 A A A Frequencies -- 746.8995 759.7890 814.3292 Red. masses -- 1.2792 8.4083 1.2311 Frc consts -- 0.4205 2.8599 0.4810 IR Inten -- 15.5282 1.8858 30.7753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.02 0.01 0.02 0.02 0.02 0.00 -0.01 2 6 -0.06 -0.01 0.02 -0.01 0.02 -0.02 0.02 0.00 -0.01 3 6 0.01 0.03 0.00 0.02 0.00 -0.02 -0.01 0.05 -0.01 4 6 0.01 -0.03 0.00 -0.02 0.00 0.02 -0.01 -0.05 -0.01 5 1 0.41 -0.06 -0.23 0.07 0.00 -0.01 -0.13 0.08 0.03 6 1 0.41 0.06 -0.23 -0.07 0.00 0.01 -0.13 -0.08 0.03 7 1 0.40 0.11 -0.25 0.00 0.00 0.01 -0.10 0.04 0.02 8 1 0.40 -0.11 -0.25 0.00 0.00 -0.01 -0.10 -0.04 0.02 9 6 -0.04 0.02 0.04 0.38 -0.05 -0.32 -0.02 0.01 0.02 10 6 0.01 -0.02 0.00 -0.13 -0.05 0.21 0.02 -0.02 -0.01 11 6 0.01 0.02 0.00 0.13 -0.05 -0.21 0.02 0.02 -0.01 12 6 -0.04 -0.02 0.04 -0.38 -0.05 0.32 -0.02 -0.01 0.02 13 8 -0.01 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 -0.01 14 1 -0.14 0.01 0.11 -0.28 -0.11 0.23 -0.34 0.10 0.28 15 1 -0.14 -0.01 0.11 0.28 -0.11 -0.23 -0.34 -0.10 0.28 16 8 0.02 -0.01 -0.01 0.08 0.06 -0.09 0.01 0.00 0.00 17 8 0.02 0.01 -0.01 -0.08 0.06 0.09 0.01 0.00 0.00 18 6 0.01 0.02 0.00 -0.04 0.00 0.00 0.05 -0.03 -0.04 19 1 0.03 0.01 0.00 0.06 -0.01 0.00 -0.27 0.20 0.02 20 1 -0.01 0.01 -0.02 -0.08 -0.01 -0.10 0.11 -0.21 0.29 21 6 0.01 -0.02 0.00 0.04 0.00 0.00 0.05 0.03 -0.04 22 1 0.03 -0.01 0.00 -0.06 -0.01 0.00 -0.26 -0.20 0.02 23 1 -0.01 -0.01 -0.02 0.08 -0.01 0.10 0.11 0.21 0.29 22 23 24 A A A Frequencies -- 838.6156 847.1749 863.6642 Red. masses -- 2.7120 1.5547 1.3083 Frc consts -- 1.1237 0.6574 0.5750 IR Inten -- 0.6708 0.5543 20.6545 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.07 -0.05 0.04 0.09 -0.04 -0.01 0.01 2 6 0.04 -0.01 0.07 0.05 0.04 -0.09 -0.04 0.01 0.01 3 6 0.05 -0.11 0.05 0.02 -0.07 -0.02 -0.05 0.02 0.01 4 6 0.05 0.11 0.05 -0.02 -0.07 0.02 -0.05 -0.02 0.01 5 1 0.05 -0.04 0.10 0.26 -0.02 -0.06 0.27 -0.03 -0.17 6 1 0.05 0.04 0.10 -0.26 -0.02 0.06 0.27 0.03 -0.17 7 1 0.26 -0.09 0.12 -0.46 -0.16 0.33 -0.14 0.01 0.03 8 1 0.26 0.09 0.12 0.46 -0.16 -0.33 -0.14 -0.01 0.03 9 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.02 -0.01 -0.03 10 6 -0.01 0.00 0.00 0.01 0.03 -0.02 -0.02 0.01 0.03 11 6 -0.01 0.00 0.00 -0.01 0.03 0.02 -0.02 -0.01 0.03 12 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.02 0.01 -0.03 13 8 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 14 1 0.08 -0.04 -0.08 0.00 0.04 0.00 0.34 -0.13 -0.27 15 1 0.08 0.04 -0.08 0.00 0.04 0.00 0.34 0.13 -0.27 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 0.00 0.00 -0.01 0.00 0.00 18 6 -0.08 0.16 -0.14 -0.07 0.02 0.00 0.07 -0.03 -0.01 19 1 -0.32 0.40 -0.07 0.11 0.01 0.01 -0.14 0.17 0.06 20 1 -0.06 -0.09 0.14 -0.14 0.02 -0.16 0.07 -0.25 0.20 21 6 -0.08 -0.16 -0.14 0.07 0.02 0.00 0.07 0.03 -0.01 22 1 -0.32 -0.40 -0.07 -0.11 0.01 -0.01 -0.14 -0.17 0.06 23 1 -0.06 0.09 0.14 0.14 0.02 0.16 0.07 0.25 0.20 25 26 27 A A A Frequencies -- 893.8652 902.5112 915.5107 Red. masses -- 8.3372 3.5691 2.5875 Frc consts -- 3.9248 1.7128 1.2778 IR Inten -- 4.6032 135.6956 13.2492 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 0.02 -0.01 0.04 -0.03 0.03 -0.05 2 6 0.03 -0.01 -0.01 -0.02 -0.01 -0.04 0.03 0.03 0.05 3 6 0.00 0.00 0.00 -0.04 0.06 -0.01 0.08 -0.10 0.01 4 6 0.00 0.00 0.00 0.04 0.06 0.01 -0.08 -0.10 -0.01 5 1 -0.17 0.04 0.08 0.01 -0.12 0.12 0.02 0.21 -0.21 6 1 -0.17 -0.04 0.08 -0.01 -0.12 -0.12 -0.02 0.21 0.21 7 1 0.06 0.01 -0.05 -0.01 0.07 -0.09 0.09 -0.11 0.11 8 1 0.06 -0.01 -0.05 0.01 0.07 0.09 -0.09 -0.11 -0.11 9 6 -0.01 -0.08 -0.04 0.04 -0.12 0.04 -0.01 -0.05 -0.02 10 6 0.31 -0.04 0.28 -0.01 0.02 0.03 0.06 0.01 0.01 11 6 0.31 0.04 0.28 0.01 0.02 -0.03 -0.06 0.01 -0.01 12 6 -0.01 0.08 -0.04 -0.04 -0.12 -0.04 0.01 -0.05 0.02 13 8 -0.33 0.00 -0.29 0.00 0.33 0.00 0.00 0.17 0.00 14 1 0.29 -0.15 0.22 0.49 -0.02 -0.25 -0.18 0.19 0.29 15 1 0.29 0.15 0.22 -0.49 -0.02 0.25 0.18 0.19 -0.29 16 8 -0.07 0.08 -0.03 0.01 -0.09 0.00 0.01 -0.06 -0.01 17 8 -0.07 -0.08 -0.03 -0.01 -0.09 0.00 -0.01 -0.06 0.01 18 6 -0.03 0.01 0.00 -0.07 -0.01 -0.02 0.11 0.03 0.07 19 1 -0.01 -0.02 -0.01 -0.01 -0.12 -0.06 0.13 0.21 0.14 20 1 -0.01 0.08 0.00 -0.14 -0.10 -0.13 0.18 0.16 0.14 21 6 -0.03 -0.01 0.00 0.07 -0.01 0.02 -0.11 0.03 -0.07 22 1 -0.01 0.02 -0.01 0.01 -0.12 0.06 -0.13 0.21 -0.14 23 1 0.00 -0.08 0.01 0.14 -0.10 0.13 -0.18 0.16 -0.14 28 29 30 A A A Frequencies -- 939.0484 983.4828 988.9737 Red. masses -- 1.4663 1.7899 1.2804 Frc consts -- 0.7618 1.0200 0.7379 IR Inten -- 0.3023 5.7627 4.2267 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.13 -0.04 -0.02 -0.05 -0.03 0.00 2 6 -0.01 0.03 0.00 0.13 -0.04 0.02 -0.05 0.03 0.00 3 6 0.03 -0.08 0.01 0.00 0.09 0.00 0.07 0.02 -0.01 4 6 -0.03 -0.08 -0.01 0.00 0.09 0.00 0.07 -0.02 -0.01 5 1 0.04 0.09 -0.06 0.51 -0.12 -0.37 0.28 -0.11 -0.16 6 1 -0.04 0.09 0.06 -0.51 -0.12 0.37 0.27 0.11 -0.16 7 1 0.24 -0.05 -0.01 -0.05 0.08 -0.03 -0.35 -0.07 0.41 8 1 -0.24 -0.05 0.01 0.05 0.08 0.03 -0.35 0.07 0.41 9 6 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 10 6 -0.07 0.00 0.01 -0.02 0.00 0.02 0.02 0.02 -0.01 11 6 0.07 0.01 -0.01 0.02 0.00 -0.02 0.02 -0.02 -0.01 12 6 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 13 8 0.00 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 14 1 0.39 -0.19 -0.38 0.10 -0.06 -0.09 -0.03 0.18 0.14 15 1 -0.39 -0.19 0.38 -0.10 -0.06 0.09 -0.03 -0.18 0.14 16 8 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.02 0.03 0.05 0.07 -0.04 0.02 -0.02 0.04 0.00 19 1 0.20 0.12 0.10 -0.04 -0.04 0.01 0.01 -0.01 -0.02 20 1 0.01 0.11 -0.04 0.09 -0.07 0.08 0.04 0.17 0.01 21 6 -0.02 0.03 -0.05 -0.07 -0.04 -0.02 -0.02 -0.04 0.00 22 1 -0.20 0.12 -0.10 0.04 -0.04 -0.01 0.01 0.01 -0.02 23 1 -0.01 0.11 0.04 -0.09 -0.07 -0.08 0.04 -0.17 0.01 31 32 33 A A A Frequencies -- 1024.4400 1029.0539 1053.0589 Red. masses -- 1.6594 2.6738 1.8133 Frc consts -- 1.0260 1.6682 1.1847 IR Inten -- 1.7101 2.4768 7.7527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.10 -0.01 -0.10 -0.13 -0.05 0.00 -0.03 2 6 0.00 -0.05 0.10 -0.01 0.10 -0.13 0.05 0.00 0.03 3 6 0.04 0.07 -0.02 -0.05 0.13 0.04 -0.08 0.02 0.05 4 6 -0.04 0.07 0.02 -0.05 -0.13 0.04 0.08 0.02 -0.05 5 1 -0.37 0.05 0.07 -0.23 -0.06 -0.04 0.02 -0.01 -0.07 6 1 0.37 0.05 -0.07 -0.23 0.06 -0.04 -0.02 -0.01 0.07 7 1 -0.44 -0.02 0.26 0.25 0.17 0.24 0.21 0.07 -0.16 8 1 0.44 -0.02 -0.26 0.25 -0.17 0.24 -0.20 0.07 0.16 9 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 10 6 -0.03 0.01 0.01 -0.01 -0.02 0.01 0.01 0.00 -0.04 11 6 0.03 0.01 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.04 12 6 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 13 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.10 -0.05 -0.11 0.01 -0.15 -0.11 -0.26 0.02 0.10 15 1 -0.10 -0.05 0.11 0.01 0.15 -0.11 0.26 0.02 -0.10 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 0.08 0.04 0.15 0.05 -0.07 -0.01 0.13 19 1 0.16 -0.02 0.10 0.21 0.31 0.13 0.35 -0.13 0.11 20 1 -0.02 -0.03 -0.07 0.04 0.17 0.03 -0.22 0.07 -0.32 21 6 -0.04 -0.03 -0.08 0.04 -0.15 0.05 0.07 -0.01 -0.13 22 1 -0.16 -0.02 -0.10 0.21 -0.31 0.13 -0.35 -0.13 -0.11 23 1 0.02 -0.03 0.07 0.04 -0.17 0.03 0.22 0.07 0.32 34 35 36 A A A Frequencies -- 1063.0497 1084.0628 1114.5665 Red. masses -- 1.2493 2.4701 1.7506 Frc consts -- 0.8318 1.7103 1.2813 IR Inten -- 6.4611 35.3776 0.7811 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.01 0.00 -0.01 0.01 0.10 0.05 2 6 0.01 0.02 -0.01 0.01 0.00 0.01 0.01 -0.10 0.05 3 6 -0.04 0.00 0.01 -0.03 0.00 0.02 -0.04 -0.01 -0.07 4 6 -0.04 0.00 0.01 0.03 0.00 -0.02 -0.04 0.01 -0.07 5 1 -0.05 -0.02 0.03 -0.01 -0.01 -0.01 -0.03 0.44 -0.14 6 1 -0.05 0.02 0.03 0.01 -0.01 0.01 -0.03 -0.44 -0.14 7 1 0.12 0.03 -0.08 0.05 0.02 -0.04 -0.26 -0.03 -0.24 8 1 0.12 -0.03 -0.08 -0.05 0.02 0.04 -0.26 0.03 -0.24 9 6 0.03 -0.01 0.01 -0.11 0.09 -0.13 0.00 0.00 0.00 10 6 -0.03 0.07 -0.02 0.09 -0.07 0.11 0.00 0.00 0.00 11 6 -0.03 -0.07 -0.02 -0.09 -0.07 -0.11 0.00 0.00 0.00 12 6 0.03 0.01 0.01 0.11 0.09 0.13 0.00 0.00 0.00 13 8 -0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 14 1 0.31 0.56 0.21 0.54 0.28 0.18 0.00 0.02 0.01 15 1 0.31 -0.56 0.21 -0.54 0.28 -0.18 0.00 -0.02 0.01 16 8 0.00 -0.02 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 17 8 0.00 0.02 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 18 6 0.01 0.01 0.01 -0.04 0.00 0.03 0.04 0.11 0.03 19 1 0.03 0.07 0.03 0.10 -0.04 0.03 0.11 0.16 0.05 20 1 -0.03 -0.08 -0.01 -0.07 0.02 -0.08 0.10 0.26 0.06 21 6 0.01 -0.01 0.01 0.04 0.00 -0.03 0.04 -0.11 0.03 22 1 0.03 -0.07 0.03 -0.10 -0.04 -0.03 0.11 -0.16 0.05 23 1 -0.03 0.08 -0.01 0.07 0.02 0.08 0.10 -0.26 0.06 37 38 39 A A A Frequencies -- 1187.0506 1192.3890 1236.3903 Red. masses -- 1.1897 1.0423 1.1242 Frc consts -- 0.9877 0.8731 1.0125 IR Inten -- 1.0503 2.0906 19.0282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.03 -0.01 0.02 -0.01 0.01 -0.02 0.00 2 6 0.01 0.04 0.03 -0.01 -0.02 -0.01 0.01 0.02 0.00 3 6 -0.03 -0.04 -0.06 0.00 0.00 0.02 -0.04 0.01 0.03 4 6 0.03 -0.04 0.06 0.00 0.00 0.02 -0.04 -0.01 0.03 5 1 -0.07 0.36 -0.21 -0.08 0.41 -0.23 0.02 -0.18 0.10 6 1 0.07 0.36 0.21 -0.08 -0.41 -0.23 0.02 0.18 0.10 7 1 -0.28 -0.05 -0.47 0.25 0.02 0.32 0.02 0.03 -0.12 8 1 0.28 -0.05 0.46 0.25 -0.02 0.32 0.02 -0.03 -0.12 9 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.02 10 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 11 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.02 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 14 1 0.03 -0.01 -0.03 0.06 0.02 -0.01 0.08 0.04 0.00 15 1 -0.03 -0.01 0.03 0.06 -0.02 -0.01 0.08 -0.04 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 -0.04 19 1 -0.03 -0.05 -0.03 -0.15 -0.27 -0.12 -0.18 -0.23 -0.14 20 1 -0.04 -0.11 -0.01 0.03 0.00 0.03 0.29 0.43 0.24 21 6 0.00 -0.01 0.01 0.01 0.01 -0.01 0.02 0.00 -0.04 22 1 0.03 -0.06 0.03 -0.15 0.27 -0.12 -0.18 0.23 -0.14 23 1 0.04 -0.11 0.01 0.03 0.00 0.03 0.29 -0.43 0.24 40 41 42 A A A Frequencies -- 1266.9479 1291.2355 1318.7929 Red. masses -- 7.5872 1.0895 1.9932 Frc consts -- 7.1755 1.0703 2.0425 IR Inten -- 254.4422 1.4095 3.5678 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.06 -0.06 2 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.06 -0.06 3 6 0.01 0.01 0.03 0.02 0.00 -0.02 0.07 -0.02 0.08 4 6 0.01 -0.01 0.03 -0.02 0.00 0.02 0.07 0.02 0.08 5 1 0.02 -0.09 0.04 0.01 0.03 -0.02 -0.05 0.15 -0.12 6 1 0.02 0.09 0.04 -0.01 0.03 0.02 -0.05 -0.15 -0.12 7 1 -0.03 0.01 -0.08 -0.03 -0.01 -0.02 0.04 -0.01 -0.03 8 1 -0.03 -0.01 -0.08 0.03 -0.01 0.02 0.04 0.01 -0.03 9 6 0.31 -0.18 0.28 0.00 0.00 0.00 -0.01 0.01 -0.02 10 6 -0.14 -0.07 -0.10 0.00 0.00 0.01 -0.02 -0.04 0.01 11 6 -0.14 0.07 -0.10 0.00 0.00 -0.01 -0.02 0.04 0.01 12 6 0.31 0.18 0.28 0.00 0.00 0.00 -0.01 -0.01 -0.02 13 8 -0.19 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.01 14 1 -0.20 -0.24 -0.22 0.00 -0.04 -0.03 0.13 0.06 0.02 15 1 -0.20 0.24 -0.22 0.00 -0.04 0.03 0.13 -0.06 0.02 16 8 -0.03 -0.08 -0.03 0.00 0.00 0.00 0.01 -0.01 0.01 17 8 -0.03 0.08 -0.03 0.00 0.00 0.00 0.01 0.01 0.01 18 6 0.00 -0.01 -0.02 -0.04 -0.01 0.04 -0.06 -0.12 -0.04 19 1 -0.03 -0.02 -0.03 -0.11 -0.42 -0.13 0.24 0.42 0.19 20 1 0.11 0.18 0.09 0.18 0.49 0.13 0.16 0.29 0.13 21 6 0.00 0.01 -0.02 0.04 -0.01 -0.04 -0.06 0.13 -0.04 22 1 -0.03 0.02 -0.03 0.11 -0.42 0.13 0.24 -0.42 0.19 23 1 0.11 -0.18 0.09 -0.18 0.49 -0.13 0.16 -0.29 0.13 43 44 45 A A A Frequencies -- 1340.4163 1371.6086 1407.2590 Red. masses -- 1.8406 1.3196 1.5852 Frc consts -- 1.9484 1.4627 1.8496 IR Inten -- 0.5782 0.4871 2.6861 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.03 0.02 0.00 0.06 -0.01 2 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.00 0.06 0.01 3 6 0.01 0.00 0.00 -0.02 -0.01 -0.03 0.07 -0.04 0.08 4 6 -0.01 0.00 0.00 0.02 -0.01 0.03 -0.07 -0.04 -0.08 5 1 0.01 -0.01 0.01 -0.04 0.24 -0.13 0.06 -0.39 0.25 6 1 -0.01 -0.01 -0.01 0.04 0.24 0.13 -0.06 -0.39 -0.25 7 1 -0.01 0.00 0.00 0.18 -0.01 0.27 -0.18 -0.05 -0.32 8 1 0.01 0.00 0.00 -0.18 -0.01 -0.27 0.18 -0.05 0.32 9 6 0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.12 -0.07 -0.12 0.01 0.00 0.01 0.01 0.00 0.01 11 6 0.12 -0.07 0.12 -0.01 0.00 -0.01 -0.01 0.00 -0.01 12 6 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.26 0.58 0.23 0.00 -0.02 -0.01 -0.02 -0.03 -0.01 15 1 -0.26 0.58 -0.23 0.00 -0.02 0.01 0.02 -0.03 0.01 16 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.01 0.01 0.05 0.08 0.04 0.07 0.05 0.06 19 1 -0.03 -0.08 -0.03 -0.19 -0.35 -0.15 -0.12 -0.24 -0.06 20 1 0.02 0.02 0.01 -0.15 -0.29 -0.11 -0.08 -0.19 -0.09 21 6 -0.01 0.01 -0.01 -0.05 0.08 -0.04 -0.07 0.05 -0.06 22 1 0.03 -0.08 0.03 0.19 -0.35 0.15 0.12 -0.24 0.06 23 1 -0.02 0.02 -0.01 0.15 -0.29 0.11 0.08 -0.19 0.09 46 47 48 A A A Frequencies -- 1436.7454 1482.4260 1516.1314 Red. masses -- 3.0457 1.9540 1.1118 Frc consts -- 3.7043 2.5300 1.5058 IR Inten -- 26.2876 3.3204 3.4176 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.04 -0.02 -0.09 -0.05 -0.01 0.01 -0.03 2 6 0.01 0.07 0.04 -0.02 0.09 -0.05 0.01 0.01 0.03 3 6 -0.06 -0.06 -0.05 0.08 0.01 0.13 0.00 -0.01 -0.02 4 6 -0.06 0.06 -0.05 0.08 -0.01 0.13 0.00 -0.01 0.02 5 1 0.01 0.09 -0.06 -0.08 0.21 -0.23 0.01 -0.07 0.02 6 1 0.01 -0.09 -0.06 -0.08 -0.21 -0.23 -0.01 -0.07 -0.02 7 1 0.22 -0.03 0.14 -0.27 0.00 -0.46 0.02 -0.01 0.03 8 1 0.22 0.03 0.14 -0.27 0.00 -0.46 -0.02 -0.01 -0.03 9 6 0.01 -0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 10 6 0.05 0.26 0.00 0.01 0.08 0.00 0.00 0.00 0.00 11 6 0.05 -0.26 0.00 0.01 -0.08 0.00 0.00 0.00 0.00 12 6 0.01 0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.35 -0.15 -0.18 -0.06 -0.03 -0.07 -0.01 0.00 0.00 15 1 -0.35 0.15 -0.18 -0.06 0.03 -0.07 0.01 0.00 0.00 16 8 -0.02 0.03 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 17 8 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 18 6 0.00 -0.07 0.00 -0.01 0.04 -0.02 -0.03 0.04 -0.03 19 1 0.09 0.22 0.12 -0.12 -0.14 -0.10 0.44 -0.22 -0.07 20 1 0.14 0.24 0.06 -0.08 -0.10 -0.05 0.07 -0.24 0.42 21 6 0.00 0.07 0.00 -0.01 -0.04 -0.02 0.03 0.04 0.03 22 1 0.09 -0.22 0.12 -0.12 0.14 -0.10 -0.44 -0.22 0.07 23 1 0.14 -0.24 0.06 -0.08 0.10 -0.05 -0.07 -0.23 -0.42 49 50 51 A A A Frequencies -- 1535.5226 1558.3292 1589.4794 Red. masses -- 1.3480 2.6231 3.3589 Frc consts -- 1.8726 3.7531 4.9998 IR Inten -- 7.8793 3.2439 9.4561 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.03 -0.02 0.21 -0.07 0.08 -0.11 0.20 2 6 0.00 0.08 0.03 -0.02 -0.21 -0.07 -0.08 -0.11 -0.20 3 6 -0.01 -0.02 -0.02 0.03 0.08 0.05 0.09 0.08 0.19 4 6 -0.01 0.02 -0.02 0.03 -0.08 0.05 -0.09 0.08 -0.19 5 1 -0.02 0.08 -0.07 0.03 -0.21 0.19 0.00 0.44 -0.11 6 1 -0.02 -0.08 -0.07 0.03 0.21 0.19 0.00 0.44 0.11 7 1 0.01 -0.02 -0.03 0.01 0.08 0.08 -0.17 0.09 -0.23 8 1 0.01 0.02 -0.03 0.01 -0.08 0.08 0.17 0.09 0.23 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 6 0.00 -0.05 0.00 0.00 0.11 0.01 0.01 0.00 0.00 11 6 0.00 0.05 0.00 0.00 -0.11 0.01 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.05 0.02 0.05 -0.03 -0.03 -0.10 -0.03 0.00 0.02 15 1 0.05 -0.02 0.05 -0.03 0.03 -0.10 0.03 0.00 -0.02 16 8 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 18 6 0.04 -0.04 0.03 0.03 0.01 0.02 0.01 0.00 0.02 19 1 -0.42 0.23 0.08 -0.42 0.07 0.00 0.25 -0.02 0.04 20 1 -0.05 0.25 -0.41 -0.10 0.10 -0.35 0.04 -0.08 0.15 21 6 0.04 0.04 0.03 0.03 -0.01 0.02 -0.01 0.00 -0.02 22 1 -0.42 -0.23 0.08 -0.42 -0.07 0.00 -0.25 -0.02 -0.04 23 1 -0.05 -0.25 -0.41 -0.10 -0.10 -0.35 -0.04 -0.08 -0.15 52 53 54 A A A Frequencies -- 1853.7398 1913.2433 3034.3336 Red. masses -- 12.7582 12.5313 1.0701 Frc consts -- 25.8307 27.0263 5.8051 IR Inten -- 569.9972 271.4892 16.8346 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.04 -0.01 0.01 0.04 0.00 0.00 0.00 0.01 0.00 8 1 0.04 -0.01 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 9 6 0.26 0.50 0.15 0.23 0.53 0.13 0.00 0.00 0.00 10 6 -0.03 -0.05 -0.03 -0.04 -0.05 -0.02 0.00 0.00 0.00 11 6 0.03 -0.05 0.03 -0.04 0.05 -0.02 0.00 0.00 0.00 12 6 -0.26 0.50 -0.15 0.23 -0.53 0.13 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 14 1 0.05 0.11 0.04 0.06 0.12 0.03 0.00 0.00 0.00 15 1 -0.05 0.11 -0.04 0.06 -0.12 0.03 0.00 0.00 0.00 16 8 0.14 -0.34 0.08 -0.13 0.32 -0.07 0.00 0.00 0.00 17 8 -0.14 -0.34 -0.08 -0.13 -0.32 -0.07 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.01 19 1 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 0.18 20 1 0.01 0.01 0.00 0.01 0.02 0.00 0.59 -0.21 -0.25 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 -0.01 22 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 -0.06 -0.18 23 1 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.59 -0.21 0.25 55 56 57 A A A Frequencies -- 3050.4988 3076.1746 3095.3967 Red. masses -- 1.0665 1.0947 1.0976 Frc consts -- 5.8472 6.1035 6.1964 IR Inten -- 35.8512 9.0479 30.9269 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 8 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 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 0.00 0.02 0.01 -0.06 -0.02 -0.01 0.06 19 1 0.03 0.09 -0.25 -0.05 -0.24 0.63 0.05 0.23 -0.61 20 1 -0.57 0.20 0.25 -0.16 0.06 0.05 0.23 -0.09 -0.08 21 6 0.04 0.03 0.00 -0.02 0.01 0.06 -0.02 0.01 0.06 22 1 0.03 -0.09 -0.25 0.05 -0.24 -0.63 0.05 -0.23 -0.61 23 1 -0.57 -0.20 0.25 0.16 0.06 -0.05 0.23 0.09 -0.08 58 59 60 A A A Frequencies -- 3185.4511 3189.8909 3200.6555 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4927 6.5265 6.5930 IR Inten -- 1.6068 1.0658 10.2771 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.04 2 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.04 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.01 -0.04 0.00 4 6 -0.01 -0.05 0.00 0.01 0.06 0.00 -0.01 -0.04 0.00 5 1 -0.21 -0.23 -0.34 0.13 0.14 0.20 0.25 0.26 0.40 6 1 0.21 -0.23 0.34 0.13 -0.14 0.20 -0.25 0.26 -0.40 7 1 -0.08 0.53 0.03 -0.10 0.64 0.04 -0.07 0.45 0.03 8 1 0.08 0.53 -0.03 -0.10 -0.64 0.04 0.07 0.45 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.01 0.01 15 1 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 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 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 20 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.01 23 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3212.0745 3250.6830 3265.0540 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6698 6.7825 6.9024 IR Inten -- 5.6850 0.8533 0.6261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.30 0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.30 -0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 -0.27 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 8 1 0.04 0.27 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 11 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.25 -0.42 0.50 0.25 -0.42 0.50 15 1 0.00 0.00 0.00 -0.26 -0.42 -0.51 0.25 0.42 0.50 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 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 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 -- 1474.445852128.950842790.67532 X 0.99985 0.00000 0.01721 Y 0.00000 1.00000 0.00000 Z -0.01721 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05874 0.04068 0.03104 Rotational constants (GHZ): 1.22401 0.84771 0.64670 1 imaginary frequencies ignored. Zero-point vibrational energy 475884.3 (Joules/Mol) 113.73907 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.87 170.27 181.46 236.82 252.53 (Kelvin) 300.21 348.61 525.40 588.56 596.87 773.36 794.57 853.46 864.13 899.55 1032.74 1051.41 1074.62 1093.17 1171.64 1206.58 1218.89 1242.62 1286.07 1298.51 1317.21 1351.08 1415.01 1422.91 1473.94 1480.58 1515.11 1529.49 1559.72 1603.61 1707.90 1715.58 1778.89 1822.85 1857.80 1897.45 1928.56 1973.44 2024.73 2067.15 2132.88 2181.37 2209.27 2242.09 2286.90 2667.11 2752.73 4365.72 4388.98 4425.92 4453.58 4583.15 4589.54 4605.02 4621.45 4677.00 4697.68 Zero-point correction= 0.181255 (Hartree/Particle) Thermal correction to Energy= 0.191609 Thermal correction to Enthalpy= 0.192553 Thermal correction to Gibbs Free Energy= 0.145068 Sum of electronic and zero-point Energies= -612.502142 Sum of electronic and thermal Energies= -612.491788 Sum of electronic and thermal Enthalpies= -612.490844 Sum of electronic and thermal Free Energies= -612.538329 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.236 40.809 99.941 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.459 34.847 27.953 Vibration 1 0.597 1.974 4.468 Vibration 2 0.609 1.934 3.127 Vibration 3 0.611 1.927 3.004 Vibration 4 0.623 1.886 2.496 Vibration 5 0.627 1.873 2.376 Vibration 6 0.642 1.827 2.055 Vibration 7 0.658 1.775 1.786 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.451 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.540 Vibration 13 0.951 1.046 0.462 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.187762D-66 -66.726393 -153.643199 Total V=0 0.441393D+17 16.644826 38.326128 Vib (Bot) 0.189755D-80 -80.721807 -185.868830 Vib (Bot) 1 0.346023D+01 0.539105 1.241334 Vib (Bot) 2 0.172751D+01 0.237419 0.546678 Vib (Bot) 3 0.161793D+01 0.208960 0.481149 Vib (Bot) 4 0.122650D+01 0.088667 0.204164 Vib (Bot) 5 0.114611D+01 0.059225 0.136370 Vib (Bot) 6 0.952397D+00 -0.021182 -0.048773 Vib (Bot) 7 0.808401D+00 -0.092373 -0.212697 Vib (Bot) 8 0.500198D+00 -0.300858 -0.692751 Vib (Bot) 9 0.432797D+00 -0.363716 -0.837487 Vib (Bot) 10 0.424930D+00 -0.371683 -0.855832 Vib (Bot) 11 0.295450D+00 -0.529515 -1.219254 Vib (Bot) 12 0.283551D+00 -0.547368 -1.260362 Vib (Bot) 13 0.253486D+00 -0.596045 -1.372445 Vib (Bot) 14 0.248463D+00 -0.604739 -1.392463 Vib (V=0) 0.446079D+03 2.649412 6.100496 Vib (V=0) 1 0.399617D+01 0.601643 1.385335 Vib (V=0) 2 0.229841D+01 0.361427 0.832217 Vib (V=0) 3 0.219343D+01 0.341124 0.785466 Vib (V=0) 4 0.182450D+01 0.261144 0.601306 Vib (V=0) 5 0.175042D+01 0.243143 0.559858 Vib (V=0) 6 0.157567D+01 0.197465 0.454679 Vib (V=0) 7 0.145053D+01 0.161527 0.371931 Vib (V=0) 8 0.120725D+01 0.081796 0.188342 Vib (V=0) 9 0.116130D+01 0.064943 0.149537 Vib (V=0) 10 0.115617D+01 0.063023 0.145117 Vib (V=0) 11 0.108077D+01 0.033732 0.077671 Vib (V=0) 12 0.107481D+01 0.031330 0.072140 Vib (V=0) 13 0.106058D+01 0.025545 0.058820 Vib (V=0) 14 0.105833D+01 0.024622 0.056693 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105949D+07 6.025098 13.873302 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003354 -0.000007847 -0.000011985 2 6 0.000001748 0.000009724 -0.000020072 3 6 0.000013926 0.000001578 0.000020995 4 6 0.000009878 -0.000003187 0.000012295 5 1 0.000007041 -0.000000788 0.000001739 6 1 0.000007147 0.000001520 0.000002113 7 1 -0.000000644 0.000001109 -0.000003641 8 1 0.000000400 -0.000001555 -0.000002080 9 6 0.000001953 -0.000036887 0.000026654 10 6 -0.000013189 0.000011579 -0.000005808 11 6 -0.000018516 -0.000012589 -0.000010809 12 6 0.000006671 0.000036218 0.000020368 13 8 -0.000023895 -0.000001897 0.000014127 14 1 -0.000003241 -0.000000734 0.000003624 15 1 -0.000000322 0.000003245 0.000007219 16 8 0.000008640 -0.000031547 0.000001371 17 8 0.000009747 0.000032458 0.000000576 18 6 0.000011946 0.000009587 -0.000011820 19 1 -0.000008155 0.000007981 -0.000002861 20 1 -0.000007600 0.000000539 -0.000014304 21 6 0.000008201 -0.000010116 -0.000013376 22 1 -0.000007997 -0.000008825 -0.000001433 23 1 -0.000007092 0.000000434 -0.000012895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036887 RMS 0.000012694 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034799 RMS 0.000004767 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02137 0.00092 0.00214 0.00515 0.00590 Eigenvalues --- 0.00949 0.01010 0.01311 0.01412 0.01474 Eigenvalues --- 0.01506 0.01718 0.01783 0.02041 0.02485 Eigenvalues --- 0.02540 0.02738 0.03208 0.03457 0.03837 Eigenvalues --- 0.03871 0.04082 0.04086 0.04335 0.04575 Eigenvalues --- 0.04740 0.05628 0.05766 0.06173 0.06992 Eigenvalues --- 0.07068 0.08937 0.10739 0.11595 0.11921 Eigenvalues --- 0.12829 0.13180 0.14772 0.17183 0.21507 Eigenvalues --- 0.21663 0.23678 0.24208 0.25667 0.26974 Eigenvalues --- 0.29032 0.30252 0.30323 0.32817 0.33084 Eigenvalues --- 0.33521 0.33746 0.35319 0.35779 0.35903 Eigenvalues --- 0.35940 0.36070 0.36164 0.40438 0.41817 Eigenvalues --- 0.43686 0.90857 0.91758 Eigenvectors required to have negative eigenvalues: R7 R10 D13 D7 D66 1 -0.52962 -0.52949 -0.14367 0.14365 0.13917 D68 D26 D46 D16 D10 1 -0.13914 0.13631 -0.13628 -0.13132 0.13131 Angle between quadratic step and forces= 86.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008343 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 2.65146 0.00001 0.00000 -0.00004 -0.00004 2.65142 R2 2.62902 -0.00001 0.00000 0.00005 0.00005 2.62908 R3 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R4 2.62906 -0.00001 0.00000 0.00001 0.00001 2.62908 R5 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R6 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R7 4.28675 0.00000 0.00000 -0.00022 -0.00022 4.28653 R8 2.86306 0.00000 0.00000 0.00002 0.00002 2.86308 R9 2.05505 0.00000 0.00000 0.00001 0.00001 2.05506 R10 4.28725 0.00000 0.00000 -0.00070 -0.00070 4.28654 R11 2.86304 0.00000 0.00000 0.00004 0.00004 2.86308 R12 2.79581 0.00001 0.00000 0.00004 0.00004 2.79585 R13 2.64569 0.00001 0.00000 0.00001 0.00001 2.64570 R14 2.27099 -0.00003 0.00000 -0.00004 -0.00004 2.27094 R15 2.63419 -0.00001 0.00000 0.00005 0.00005 2.63424 R16 2.04404 0.00000 0.00000 0.00001 0.00001 2.04405 R17 2.79586 0.00000 0.00000 -0.00001 -0.00001 2.79585 R18 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R19 2.64563 0.00001 0.00000 0.00007 0.00007 2.64570 R20 2.27098 -0.00003 0.00000 -0.00004 -0.00004 2.27094 R21 4.43670 0.00000 0.00000 -0.00015 -0.00015 4.43655 R22 4.43678 0.00000 0.00000 -0.00022 -0.00022 4.43656 R23 2.06949 -0.00001 0.00000 -0.00002 -0.00002 2.06947 R24 2.07498 -0.00001 0.00000 -0.00003 -0.00003 2.07495 R25 2.94470 -0.00001 0.00000 -0.00007 -0.00007 2.94462 R26 2.06949 -0.00001 0.00000 -0.00002 -0.00002 2.06947 R27 2.07497 -0.00001 0.00000 -0.00002 -0.00002 2.07495 A1 2.06838 0.00000 0.00000 -0.00002 -0.00002 2.06836 A2 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A3 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A4 2.06837 0.00000 0.00000 -0.00001 -0.00001 2.06836 A5 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A6 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A7 2.07635 0.00000 0.00000 0.00001 0.00001 2.07636 A8 1.72767 0.00000 0.00000 -0.00005 -0.00005 1.72762 A9 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 A10 1.72159 0.00000 0.00000 0.00002 0.00002 1.72161 A11 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 A12 1.64601 0.00000 0.00000 0.00002 0.00002 1.64603 A13 2.07639 0.00000 0.00000 -0.00003 -0.00003 2.07636 A14 1.72760 0.00000 0.00000 0.00002 0.00002 1.72762 A15 2.08747 0.00000 0.00000 -0.00003 -0.00003 2.08745 A16 1.72158 0.00000 0.00000 0.00004 0.00004 1.72161 A17 2.03549 0.00000 0.00000 -0.00002 -0.00002 2.03547 A18 1.64592 0.00000 0.00000 0.00011 0.00011 1.64603 A19 1.87512 0.00000 0.00000 0.00002 0.00002 1.87515 A20 2.28243 0.00000 0.00000 -0.00002 -0.00002 2.28241 A21 2.12560 0.00000 0.00000 0.00000 0.00000 2.12560 A22 1.70809 0.00000 0.00000 0.00011 0.00011 1.70821 A23 1.86991 0.00000 0.00000 0.00007 0.00007 1.86998 A24 1.56647 0.00000 0.00000 0.00005 0.00005 1.56653 A25 1.87619 0.00000 0.00000 -0.00001 -0.00001 1.87618 A26 2.09478 0.00000 0.00000 -0.00005 -0.00005 2.09473 A27 2.21091 0.00000 0.00000 -0.00005 -0.00005 2.21086 A28 1.87002 0.00000 0.00000 -0.00003 -0.00003 1.86998 A29 1.70816 0.00000 0.00000 0.00005 0.00005 1.70821 A30 1.56656 0.00000 0.00000 -0.00004 -0.00004 1.56653 A31 1.87616 0.00000 0.00000 0.00001 0.00001 1.87618 A32 2.21084 0.00000 0.00000 0.00002 0.00002 2.21086 A33 2.09475 0.00000 0.00000 -0.00002 -0.00002 2.09473 A34 1.87513 0.00000 0.00000 0.00002 0.00002 1.87515 A35 2.28240 0.00000 0.00000 0.00001 0.00001 2.28241 A36 2.12563 0.00000 0.00000 -0.00003 -0.00003 2.12560 A37 1.90738 -0.00001 0.00000 -0.00001 -0.00001 1.90737 A38 1.80176 0.00000 0.00000 -0.00010 -0.00010 1.80166 A39 1.80160 0.00000 0.00000 0.00007 0.00007 1.80167 A40 1.92924 0.00000 0.00000 -0.00002 -0.00002 1.92922 A41 1.86739 0.00000 0.00000 0.00002 0.00002 1.86741 A42 1.96827 0.00000 0.00000 -0.00001 -0.00001 1.96825 A43 1.84462 0.00000 0.00000 0.00003 0.00003 1.84465 A44 1.94089 0.00000 0.00000 -0.00007 -0.00007 1.94082 A45 1.90765 0.00000 0.00000 0.00006 0.00006 1.90771 A46 1.75913 0.00000 0.00000 0.00000 0.00000 1.75912 A47 1.96825 0.00000 0.00000 0.00000 0.00000 1.96825 A48 1.92923 0.00000 0.00000 -0.00002 -0.00002 1.92922 A49 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A50 1.94089 0.00000 0.00000 -0.00006 -0.00006 1.94082 A51 1.90765 0.00000 0.00000 0.00006 0.00006 1.90771 A52 1.84462 0.00000 0.00000 0.00003 0.00003 1.84465 A53 1.75913 0.00000 0.00000 -0.00001 -0.00001 1.75912 D1 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D2 2.88882 0.00000 0.00000 -0.00004 -0.00004 2.88878 D3 -2.88873 0.00000 0.00000 -0.00005 -0.00005 -2.88878 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -2.96653 0.00000 0.00000 -0.00005 -0.00005 -2.96658 D6 -1.13132 0.00000 0.00000 -0.00001 -0.00001 -1.13133 D7 0.61763 0.00000 0.00000 0.00013 0.00013 0.61776 D8 -0.07853 0.00000 0.00000 -0.00009 -0.00009 -0.07862 D9 1.75668 0.00000 0.00000 -0.00004 -0.00004 1.75664 D10 -2.77756 0.00000 0.00000 0.00010 0.00010 -2.77746 D11 2.96660 0.00000 0.00000 -0.00002 -0.00002 2.96659 D12 1.13134 0.00000 0.00000 -0.00001 -0.00001 1.13133 D13 -0.61776 0.00000 0.00000 0.00000 0.00000 -0.61776 D14 0.07869 0.00000 0.00000 -0.00007 -0.00007 0.07862 D15 -1.75657 0.00000 0.00000 -0.00006 -0.00006 -1.75664 D16 2.77751 0.00000 0.00000 -0.00006 -0.00006 2.77746 D17 -0.98315 0.00000 0.00000 0.00005 0.00005 -0.98309 D18 0.95620 0.00000 0.00000 0.00008 0.00008 0.95627 D19 3.05578 0.00000 0.00000 0.00005 0.00005 3.05583 D20 -3.10077 0.00000 0.00000 0.00006 0.00006 -3.10071 D21 -1.16143 0.00000 0.00000 0.00008 0.00008 -1.16135 D22 0.93816 0.00000 0.00000 0.00005 0.00005 0.93821 D23 1.12684 0.00000 0.00000 0.00005 0.00005 1.12690 D24 3.06619 0.00000 0.00000 0.00007 0.00007 3.06626 D25 -1.11742 0.00000 0.00000 0.00005 0.00005 -1.11737 D26 0.58472 0.00000 0.00000 0.00006 0.00006 0.58478 D27 2.76955 -0.00001 0.00000 -0.00005 -0.00005 2.76951 D28 -1.51329 0.00000 0.00000 -0.00002 -0.00002 -1.51332 D29 -2.98955 0.00000 0.00000 0.00007 0.00007 -2.98948 D30 -0.80472 0.00000 0.00000 -0.00003 -0.00003 -0.80475 D31 1.19562 0.00000 0.00000 -0.00001 -0.00001 1.19561 D32 -1.21097 0.00000 0.00000 0.00010 0.00010 -1.21086 D33 0.97386 0.00000 0.00000 0.00000 0.00000 0.97387 D34 2.97420 0.00000 0.00000 0.00002 0.00002 2.97423 D35 -0.95632 0.00000 0.00000 0.00005 0.00005 -0.95627 D36 0.98300 0.00000 0.00000 0.00009 0.00009 0.98309 D37 -3.05591 0.00000 0.00000 0.00008 0.00008 -3.05583 D38 1.16131 0.00000 0.00000 0.00004 0.00004 1.16135 D39 3.10063 0.00000 0.00000 0.00008 0.00008 3.10071 D40 -0.93828 0.00000 0.00000 0.00007 0.00007 -0.93821 D41 -3.06630 0.00000 0.00000 0.00004 0.00004 -3.06626 D42 -1.12699 0.00000 0.00000 0.00009 0.00009 -1.12690 D43 1.11729 0.00000 0.00000 0.00008 0.00008 1.11737 D44 -2.76954 0.00001 0.00000 0.00004 0.00004 -2.76950 D45 1.51332 0.00000 0.00000 0.00001 0.00001 1.51333 D46 -0.58469 0.00000 0.00000 -0.00007 -0.00007 -0.58477 D47 0.80454 0.00000 0.00000 0.00022 0.00022 0.80476 D48 -1.19579 0.00000 0.00000 0.00019 0.00019 -1.19560 D49 2.98938 0.00000 0.00000 0.00010 0.00010 2.98949 D50 -0.97398 0.00000 0.00000 0.00012 0.00012 -0.97386 D51 -2.97431 0.00000 0.00000 0.00009 0.00009 -2.97422 D52 1.21086 0.00000 0.00000 0.00001 0.00001 1.21087 D53 1.83745 0.00000 0.00000 0.00019 0.00019 1.83764 D54 -0.09676 0.00000 0.00000 0.00008 0.00008 -0.09669 D55 -2.80007 0.00000 0.00000 0.00031 0.00031 -2.79976 D56 -1.29546 0.00000 0.00000 0.00011 0.00011 -1.29535 D57 3.05352 0.00000 0.00000 0.00000 0.00000 3.05352 D58 0.35021 0.00000 0.00000 0.00023 0.00023 0.35044 D59 0.15993 -0.00001 0.00000 -0.00015 -0.00015 0.15978 D60 -2.98940 0.00000 0.00000 -0.00009 -0.00009 -2.98948 D61 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D62 -1.82081 0.00000 0.00000 -0.00013 -0.00013 -1.82093 D63 1.79697 0.00000 0.00000 -0.00015 -0.00015 1.79682 D64 1.82087 0.00000 0.00000 0.00007 0.00007 1.82093 D65 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D66 -2.66543 0.00000 0.00000 0.00000 0.00000 -2.66543 D67 -1.79664 0.00000 0.00000 -0.00018 -0.00018 -1.79682 D68 2.66566 0.00000 0.00000 -0.00023 -0.00023 2.66543 D69 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D70 -0.64264 0.00000 0.00000 -0.00012 -0.00012 -0.64276 D71 -2.36965 0.00000 0.00000 -0.00028 -0.00028 -2.36993 D72 1.30093 0.00000 0.00000 0.00000 0.00000 1.30092 D73 -1.83754 0.00000 0.00000 -0.00010 -0.00010 -1.83764 D74 1.29535 0.00000 0.00000 0.00000 0.00000 1.29534 D75 0.09680 0.00000 0.00000 -0.00012 -0.00012 0.09669 D76 -3.05350 0.00000 0.00000 -0.00002 -0.00002 -3.05352 D77 2.79984 0.00000 0.00000 -0.00008 -0.00008 2.79976 D78 -0.35046 0.00000 0.00000 0.00002 0.00002 -0.35044 D79 0.64275 0.00000 0.00000 0.00001 0.00001 0.64276 D80 -1.30100 0.00000 0.00000 0.00007 0.00007 -1.30093 D81 2.36989 0.00000 0.00000 0.00004 0.00004 2.36992 D82 -0.15995 0.00001 0.00000 0.00017 0.00017 -0.15978 D83 2.98940 0.00000 0.00000 0.00008 0.00008 2.98948 D84 0.32052 0.00000 0.00000 0.00017 0.00017 0.32069 D85 -0.32071 0.00000 0.00000 0.00002 0.00002 -0.32068 D86 0.62550 0.00000 0.00000 -0.00025 -0.00025 0.62525 D87 2.64013 0.00000 0.00000 -0.00023 -0.00023 2.63991 D88 -1.57477 0.00000 0.00000 -0.00017 -0.00017 -1.57494 D89 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D90 -2.17848 0.00000 0.00000 0.00007 0.00007 -2.17842 D91 2.07474 0.00000 0.00000 0.00003 0.00003 2.07478 D92 2.17850 0.00000 0.00000 -0.00010 -0.00010 2.17840 D93 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D94 -2.02994 0.00000 0.00000 -0.00006 -0.00006 -2.03000 D95 -2.07472 0.00000 0.00000 -0.00007 -0.00007 -2.07479 D96 2.02998 0.00000 0.00000 0.00001 0.00001 2.02999 D97 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D98 -0.62527 0.00000 0.00000 0.00002 0.00002 -0.62525 D99 1.57498 0.00000 0.00000 -0.00004 -0.00004 1.57494 D100 -2.63992 0.00000 0.00000 0.00002 0.00002 -2.63991 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000348 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-2.877243D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4031 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3912 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3912 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0867 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0875 -DE/DX = 0.0 ! ! R7 R(3,11) 2.2685 -DE/DX = 0.0 ! ! R8 R(3,21) 1.5151 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0875 -DE/DX = 0.0 ! ! R10 R(4,10) 2.2687 -DE/DX = 0.0 ! ! R11 R(4,18) 1.5151 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4795 -DE/DX = 0.0 ! ! R13 R(9,13) 1.4 -DE/DX = 0.0 ! ! R14 R(9,17) 1.2018 -DE/DX = 0.0 ! ! R15 R(10,11) 1.394 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0817 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4795 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0817 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4 -DE/DX = 0.0 ! ! R20 R(12,16) 1.2018 -DE/DX = 0.0 ! ! R21 R(14,19) 2.3478 -DE/DX = 0.0 ! ! R22 R(15,22) 2.3478 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0951 -DE/DX = 0.0 ! ! R24 R(18,20) 1.098 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5583 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0951 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5097 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7779 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.0939 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.509 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7777 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.0938 -DE/DX = 0.0 ! ! A7 A(2,3,7) 118.9662 -DE/DX = 0.0 ! ! A8 A(2,3,11) 98.9881 -DE/DX = 0.0 ! ! A9 A(2,3,21) 119.6017 -DE/DX = 0.0 ! ! A10 A(7,3,11) 98.64 -DE/DX = 0.0 ! ! A11 A(7,3,21) 116.6239 -DE/DX = 0.0 ! ! A12 A(11,3,21) 94.3094 -DE/DX = 0.0 ! ! A13 A(1,4,8) 118.9681 -DE/DX = 0.0 ! ! A14 A(1,4,10) 98.9841 -DE/DX = 0.0 ! ! A15 A(1,4,18) 119.6033 -DE/DX = 0.0 ! ! A16 A(8,4,10) 98.639 -DE/DX = 0.0 ! ! A17 A(8,4,18) 116.6248 -DE/DX = 0.0 ! ! A18 A(10,4,18) 94.3042 -DE/DX = 0.0 ! ! A19 A(10,9,13) 107.4367 -DE/DX = 0.0 ! ! A20 A(10,9,17) 130.7737 -DE/DX = 0.0 ! ! A21 A(13,9,17) 121.7878 -DE/DX = 0.0 ! ! A22 A(4,10,9) 97.8666 -DE/DX = 0.0 ! ! A23 A(4,10,11) 107.1381 -DE/DX = 0.0 ! ! A24 A(4,10,14) 89.7523 -DE/DX = 0.0 ! ! A25 A(9,10,11) 107.4979 -DE/DX = 0.0 ! ! A26 A(9,10,14) 120.0219 -DE/DX = 0.0 ! ! A27 A(11,10,14) 126.6757 -DE/DX = 0.0 ! ! A28 A(3,11,10) 107.144 -DE/DX = 0.0 ! ! A29 A(3,11,12) 97.8704 -DE/DX = 0.0 ! ! A30 A(3,11,15) 89.7574 -DE/DX = 0.0 ! ! A31 A(10,11,12) 107.4963 -DE/DX = 0.0 ! ! A32 A(10,11,15) 126.6717 -DE/DX = 0.0 ! ! A33 A(12,11,15) 120.0204 -DE/DX = 0.0 ! ! A34 A(11,12,13) 107.4369 -DE/DX = 0.0 ! ! A35 A(11,12,16) 130.7718 -DE/DX = 0.0 ! ! A36 A(13,12,16) 121.7894 -DE/DX = 0.0 ! ! A37 A(9,13,12) 109.2846 -DE/DX = 0.0 ! ! A38 A(10,14,19) 103.2335 -DE/DX = 0.0 ! ! A39 A(11,15,22) 103.224 -DE/DX = 0.0 ! ! A40 A(4,18,19) 110.5373 -DE/DX = 0.0 ! ! A41 A(4,18,20) 106.9937 -DE/DX = 0.0 ! ! A42 A(4,18,21) 112.7733 -DE/DX = 0.0 ! ! A43 A(19,18,20) 105.689 -DE/DX = 0.0 ! ! A44 A(19,18,21) 111.2049 -DE/DX = 0.0 ! ! A45 A(20,18,21) 109.3003 -DE/DX = 0.0 ! ! A46 A(14,19,18) 100.7906 -DE/DX = 0.0 ! ! A47 A(3,21,18) 112.7727 -DE/DX = 0.0 ! ! A48 A(3,21,22) 110.537 -DE/DX = 0.0 ! ! A49 A(3,21,23) 106.9947 -DE/DX = 0.0 ! ! A50 A(18,21,22) 111.2047 -DE/DX = 0.0 ! ! A51 A(18,21,23) 109.3003 -DE/DX = 0.0 ! ! A52 A(22,21,23) 105.6892 -DE/DX = 0.0 ! ! A53 A(15,22,21) 100.7907 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.005 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 165.5174 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -165.5121 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -169.9697 -DE/DX = 0.0 ! ! D6 D(2,1,4,10) -64.8199 -DE/DX = 0.0 ! ! D7 D(2,1,4,18) 35.3878 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -4.4997 -DE/DX = 0.0 ! ! D9 D(5,1,4,10) 100.6501 -DE/DX = 0.0 ! ! D10 D(5,1,4,18) -159.1422 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) 169.9738 -DE/DX = 0.0 ! ! D12 D(1,2,3,11) 64.8209 -DE/DX = 0.0 ! ! D13 D(1,2,3,21) -35.3949 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 4.5085 -DE/DX = 0.0 ! ! D15 D(6,2,3,11) -100.6443 -DE/DX = 0.0 ! ! D16 D(6,2,3,21) 159.1398 -DE/DX = 0.0 ! ! D17 D(2,3,11,10) -56.3302 -DE/DX = 0.0 ! ! D18 D(2,3,11,12) 54.786 -DE/DX = 0.0 ! ! D19 D(2,3,11,15) 175.0831 -DE/DX = 0.0 ! ! D20 D(7,3,11,10) -177.6609 -DE/DX = 0.0 ! ! D21 D(7,3,11,12) -66.5448 -DE/DX = 0.0 ! ! D22 D(7,3,11,15) 53.7524 -DE/DX = 0.0 ! ! D23 D(21,3,11,10) 64.5634 -DE/DX = 0.0 ! ! D24 D(21,3,11,12) 175.6796 -DE/DX = 0.0 ! ! D25 D(21,3,11,15) -64.0233 -DE/DX = 0.0 ! ! D26 D(2,3,21,18) 33.5021 -DE/DX = 0.0 ! ! D27 D(2,3,21,22) 158.6837 -DE/DX = 0.0 ! ! D28 D(2,3,21,23) -86.7054 -DE/DX = 0.0 ! ! D29 D(7,3,21,18) -171.2886 -DE/DX = 0.0 ! ! D30 D(7,3,21,22) -46.107 -DE/DX = 0.0 ! ! D31 D(7,3,21,23) 68.5039 -DE/DX = 0.0 ! ! D32 D(11,3,21,18) -69.3833 -DE/DX = 0.0 ! ! D33 D(11,3,21,22) 55.7983 -DE/DX = 0.0 ! ! D34 D(11,3,21,23) 170.4092 -DE/DX = 0.0 ! ! D35 D(1,4,10,9) -54.793 -DE/DX = 0.0 ! ! D36 D(1,4,10,11) 56.3218 -DE/DX = 0.0 ! ! D37 D(1,4,10,14) -175.0905 -DE/DX = 0.0 ! ! D38 D(8,4,10,9) 66.5383 -DE/DX = 0.0 ! ! D39 D(8,4,10,11) 177.6531 -DE/DX = 0.0 ! ! D40 D(8,4,10,14) -53.7592 -DE/DX = 0.0 ! ! D41 D(18,4,10,9) -175.6863 -DE/DX = 0.0 ! ! D42 D(18,4,10,11) -64.5715 -DE/DX = 0.0 ! ! D43 D(18,4,10,14) 64.0162 -DE/DX = 0.0 ! ! D44 D(1,4,18,19) -158.683 -DE/DX = 0.0 ! ! D45 D(1,4,18,20) 86.7068 -DE/DX = 0.0 ! ! D46 D(1,4,18,21) -33.5005 -DE/DX = 0.0 ! ! D47 D(8,4,18,19) 46.0965 -DE/DX = 0.0 ! ! D48 D(8,4,18,20) -68.5137 -DE/DX = 0.0 ! ! D49 D(8,4,18,21) 171.279 -DE/DX = 0.0 ! ! D50 D(10,4,18,19) -55.8051 -DE/DX = 0.0 ! ! D51 D(10,4,18,20) -170.4154 -DE/DX = 0.0 ! ! D52 D(10,4,18,21) 69.3774 -DE/DX = 0.0 ! ! D53 D(13,9,10,4) 105.278 -DE/DX = 0.0 ! ! D54 D(13,9,10,11) -5.544 -DE/DX = 0.0 ! ! D55 D(13,9,10,14) -160.4322 -DE/DX = 0.0 ! ! D56 D(17,9,10,4) -74.2243 -DE/DX = 0.0 ! ! D57 D(17,9,10,11) 174.9536 -DE/DX = 0.0 ! ! D58 D(17,9,10,14) 20.0655 -DE/DX = 0.0 ! ! D59 D(10,9,13,12) 9.1636 -DE/DX = 0.0 ! ! D60 D(17,9,13,12) -171.2798 -DE/DX = 0.0 ! ! D61 D(4,10,11,3) 0.0047 -DE/DX = 0.0 ! ! D62 D(4,10,11,12) -104.3245 -DE/DX = 0.0 ! ! D63 D(4,10,11,15) 102.9589 -DE/DX = 0.0 ! ! D64 D(9,10,11,3) 104.3279 -DE/DX = 0.0 ! ! D65 D(9,10,11,12) -0.0014 -DE/DX = 0.0 ! ! D66 D(9,10,11,15) -152.7179 -DE/DX = 0.0 ! ! D67 D(14,10,11,3) -102.9398 -DE/DX = 0.0 ! ! D68 D(14,10,11,12) 152.7309 -DE/DX = 0.0 ! ! D69 D(14,10,11,15) 0.0144 -DE/DX = 0.0 ! ! D70 D(4,10,14,19) -36.8207 -DE/DX = 0.0 ! ! D71 D(9,10,14,19) -135.771 -DE/DX = 0.0 ! ! D72 D(11,10,14,19) 74.5375 -DE/DX = 0.0 ! ! D73 D(3,11,12,13) -105.283 -DE/DX = 0.0 ! ! D74 D(3,11,12,16) 74.2179 -DE/DX = 0.0 ! ! D75 D(10,11,12,13) 5.5464 -DE/DX = 0.0 ! ! D76 D(10,11,12,16) -174.9526 -DE/DX = 0.0 ! ! D77 D(15,11,12,13) 160.4193 -DE/DX = 0.0 ! ! D78 D(15,11,12,16) -20.0798 -DE/DX = 0.0 ! ! D79 D(3,11,15,22) 36.8269 -DE/DX = 0.0 ! ! D80 D(10,11,15,22) -74.5417 -DE/DX = 0.0 ! ! D81 D(12,11,15,22) 135.7845 -DE/DX = 0.0 ! ! D82 D(11,12,13,9) -9.1644 -DE/DX = 0.0 ! ! D83 D(16,12,13,9) 171.2802 -DE/DX = 0.0 ! ! D84 D(10,14,19,18) 18.3645 -DE/DX = 0.0 ! ! D85 D(11,15,22,21) -18.3752 -DE/DX = 0.0 ! ! D86 D(4,18,19,14) 35.8386 -DE/DX = 0.0 ! ! D87 D(20,18,19,14) 151.2684 -DE/DX = 0.0 ! ! D88 D(21,18,19,14) -90.2278 -DE/DX = 0.0 ! ! D89 D(4,18,21,3) 0.0001 -DE/DX = 0.0 ! ! D90 D(4,18,21,22) -124.8179 -DE/DX = 0.0 ! ! D91 D(4,18,21,23) 118.8741 -DE/DX = 0.0 ! ! D92 D(19,18,21,3) 124.8191 -DE/DX = 0.0 ! ! D93 D(19,18,21,22) 0.0011 -DE/DX = 0.0 ! ! D94 D(19,18,21,23) -116.3069 -DE/DX = 0.0 ! ! D95 D(20,18,21,3) -118.873 -DE/DX = 0.0 ! ! D96 D(20,18,21,22) 116.309 -DE/DX = 0.0 ! ! D97 D(20,18,21,23) 0.001 -DE/DX = 0.0 ! ! D98 D(3,21,22,15) -35.8254 -DE/DX = 0.0 ! ! D99 D(18,21,22,15) 90.2398 -DE/DX = 0.0 ! ! D100 D(23,21,22,15) -151.2565 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-107|Freq|RB3LYP|6-31G(d)|C10H10O3|XZ7013|13 -Dec-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d) Freq||endo 631G opt+freq||0,1|C,0.8987845246,-0.7008881241,1.47 9151746|C,0.8986458954,0.7022060824,1.4786763062|C,1.3089000549,1.3658 900759,0.3268235438|C,1.3092613685,-1.3652765835,0.3278093583|H,0.3700 716736,-1.2403581062,2.2603578555|H,0.3698299289,1.2420969407,2.259520 1511|H,1.1579966788,2.4405354385,0.2561549862|H,1.1585254087,-2.439988 0792,0.2578084745|C,-1.49449731,-1.1419561125,-0.2585057758|C,-0.34376 73759,-0.6972152365,-1.0751326704|C,-0.3438872381,0.6967364974,-1.0754 615561|C,-1.4947460813,1.1416360204,-0.2590488505|O,-2.0722360326,-0.0 000698606,0.3093140471|H,0.0551848787,-1.3434237816,-1.8453561031|H,0. 0547828486,1.3425902823,-1.8461333523|O,-1.9293352725,2.2422309163,-0. 0492083483|O,-1.9288872185,-2.2425256111,-0.0481160708|C,2.420651692,- 0.7789865321,-0.5186350461|H,2.3767845918,-1.1754761702,-1.5385222108| H,3.3685802818,-1.1416324758,-0.099595674|C,2.4204514822,0.7792791573, -0.5192044003|H,2.3764625329,1.175010379,-1.5393844052|H,3.3682906875, 1.142472883,-0.1004480053||Version=EM64W-G09RevD.01|State=1-A|HF=-612. 6833968|RMSD=6.951e-009|RMSF=1.269e-005|ZeroPoint=0.1812547|Thermal=0. 1916087|Dipole=2.3434513,0.0001325,-0.5429354|DipoleDeriv=-0.2442196,0 .2627141,-0.1235189,0.2591604,-0.0539478,0.0344636,0.0252878,-0.037399 2,0.0092553,-0.2441552,-0.2628475,-0.1233889,-0.2592502,-0.0539259,-0. 0345216,0.0253837,0.0373729,0.0092154,0.2830092,0.1398408,-0.018588,0. 052545,0.1164069,-0.0263159,-0.2130461,-0.1231185,-0.0561417,0.2831851 ,-0.1398069,-0.0184492,-0.0525693,0.1164771,0.0262544,-0.2129402,0.123 0069,-0.0561224,0.0893683,-0.0541123,0.102855,-0.0187636,0.0361656,0.0 393209,0.0637832,0.0244163,0.018599,0.0893579,0.0541915,0.1028355,0.01 88177,0.0361357,-0.0393022,0.0637847,-0.0244103,0.0186545,0.0183898,-0 .0001629,0.0205187,0.0083478,-0.0603492,0.0006305,0.0225389,-0.0211216 ,0.0535468,0.0183794,0.0001741,0.0205004,-0.0083171,-0.0603234,-0.0005 448,0.022532,0.0211967,0.0535219,1.2635662,0.2128185,-0.0596671,0.4630 913,1.7263125,0.1080349,-0.6697449,-0.0042024,0.2489994,-0.410437,-0.1 742844,-0.0304185,-0.392732,-0.0369403,-0.0921166,0.2511076,0.0067896, 0.0246969,-0.41023,0.1741243,-0.0302772,0.3927486,-0.0366717,0.0921248 ,0.2509657,-0.0066578,0.0247415,1.2634247,-0.2128431,-0.0596726,-0.463 5286,1.7260821,-0.1088022,-0.669322,0.0032749,0.249135,-0.5854897,0.00 01271,0.1717786,0.0003016,-1.4015535,0.0003385,0.3706506,0.000329,-0.2 689176,0.049373,0.0063444,0.0218668,0.0010696,0.0390701,-0.0408927,0.0 689973,-0.0458358,0.0420734,0.0493481,-0.0063047,0.021827,-0.0010135,0 .0391228,0.040908,0.0689675,0.0458716,0.0419966,-0.7087787,0.3209675,- 0.0076955,0.4981209,-1.1122344,0.0668284,0.2248107,-0.1582775,-0.29885 42,-0.7086744,-0.3209307,-0.0075488,-0.4979948,-1.1124106,-0.0664375,0 .2250659,0.1587406,-0.2988796,0.0362716,-0.0232078,0.0667079,-0.004021 9,0.012933,0.0089189,-0.0020135,0.0771837,0.1750645,0.0471158,-0.02414 33,-0.0389649,-0.0004165,-0.0007907,-0.0463456,0.0616591,-0.0939122,-0 .1065701,-0.1311314,0.0917432,-0.0192351,-0.0028795,0.0341493,0.019605 4,-0.019058,0.0129927,0.0237442,0.0363166,0.023262,0.06669,0.0040184,0 .0128852,-0.0087899,-0.0019799,-0.0770908,0.1751612,0.0471044,0.024129 2,-0.0389987,0.000459,-0.00069,0.0462611,0.0616344,0.093855,-0.1066816 ,-0.1310941,-0.091793,-0.0191563,0.0028068,0.0340972,-0.0196202,-0.019 0646,-0.013004,0.0237616|Polar=116.5893158,0.001331,120.9412128,2.5784 8,-0.0062472,93.2054682|PG=C01 [X(C10H10O3)]|NImag=1||0.27576302,0.049 95888,0.66200683,-0.23507339,-0.01103511,0.60092163,-0.07617039,0.0231 3924,0.03498768,0.27576908,-0.02306841,-0.32093689,0.02806790,-0.05021 452,0.66198965,0.03501093,-0.02791233,-0.10716151,-0.23501339,0.010960 51,0.60089752,0.00264749,0.00696783,0.00228795,-0.09858181,-0.04314437 ,0.10976842,0.28872604,-0.01123050,-0.03352214,0.02667855,-0.03267643, -0.16854925,0.12106585,-0.05190163,0.67321804,-0.01229562,0.06847381,0 .02617510,0.08980991,0.06264420,-0.26139187,-0.21881168,-0.13211308,0. 43181148,-0.09861270,0.04324224,0.10978225,0.00264889,-0.00695043,0.00 229403,-0.00671192,-0.00222617,-0.01132487,0.28873668,0.03276753,-0.16 867239,-0.12112198,0.01123283,-0.03358751,-0.02663575,0.00221812,-0.00 608258,-0.00410550,0.05167324,0.67342589,0.08982620,-0.06270562,-0.261 29157,-0.01228579,-0.06843633,0.02623785,-0.01133406,0.00407588,-0.043 79106,-0.21888542,0.13193194,0.43167255,-0.10836928,-0.07700525,0.1085 5976,0.00242207,0.00509921,0.00013076,0.00571057,-0.00026661,0.0032549 5,0.00004416,-0.00416511,0.00894345,0.10429257,-0.07198600,-0.12754014 ,0.09820524,-0.01583547,-0.01158669,0.02456611,0.00064457,-0.00570591, -0.00187041,0.01050145,0.01105765,-0.01247505,0.07599867,0.13317708,0. 10518223,0.09654263,-0.20087170,-0.00139432,0.00020935,0.00459050,0.00 341881,-0.00095841,0.00332384,0.01645166,0.01402544,-0.01204057,-0.119 55016,-0.10634334,0.20772695,0.00242036,-0.00509591,0.00013980,-0.1083 9867,0.07708254,0.10853051,0.00004794,0.00416840,0.00893520,0.00571008 ,0.00027155,0.00325406,-0.00219604,0.00033277,-0.00197966,0.10432046,0 .01583777,-0.01160070,-0.02455458,0.07206071,-0.12764285,-0.09823445,- 0.01049198,0.01105503,0.01246065,-0.00064029,-0.00570433,0.00187668,-0 .00033471,0.00121908,0.00006500,-0.07608640,0.13329099,-0.00140483,-0. 00019799,0.00460780,0.10515281,-0.09657381,-0.20074245,0.01646238,-0.0 1403741,-0.01204009,0.00341839,0.00096549,0.00332148,-0.00197925,-0.00 006655,-0.00050228,-0.11952019,0.10637124,0.20758639,0.00555482,-0.001 52923,0.00271872,0.00344601,-0.00834040,0.00069392,-0.04666838,0.04230 860,0.00762337,-0.00060736,-0.00175063,0.00031621,0.00007359,-0.000187 31,0.00001157,-0.00291474,-0.00060959,-0.00202451,0.04584483,0.0005265 0,0.00073429,0.00316737,0.00242016,-0.01027803,-0.00139820,0.04368719, -0.33401636,0.02313703,0.00016005,0.00037926,-0.00040114,0.00009444,-0 .00049438,-0.00017308,-0.00097701,0.00072058,-0.00033908,-0.04658967,0 .35039201,0.00527385,0.00102775,-0.00389311,-0.00311537,0.03024249,0.0 0311626,0.00871831,0.01659350,-0.05088830,0.00059938,-0.00096727,-0.00 102481,0.00001148,0.00167929,0.00020581,-0.00259674,-0.00071148,-0.000 22938,-0.00970451,-0.02402309,0.05065408,0.00344654,0.00834782,0.00069 021,0.00555413,0.00153079,0.00272006,-0.00060761,0.00175025,0.00031375 ,-0.04665604,-0.04226028,0.00765234,-0.00291528,0.00060741,-0.00202515 ,0.00007340,0.00018766,0.00001127,-0.00012553,-0.00018654,-0.00027566, 0.04582714,-0.00242085,-0.01029627,0.00140628,-0.00052207,0.00073209,- 0.00317035,-0.00015996,0.00038049,0.00040047,-0.04363561,-0.33405802,- 0.02295843,0.00097495,0.00072151,0.00033821,-0.00009418,-0.00049539,0. 00017365,0.00018638,0.00004291,0.00014180,0.04653590,0.35044016,-0.003 10846,-0.03023132,0.00313642,0.00527507,-0.00103009,-0.00388917,0.0005 9908,0.00096624,-0.00102600,0.00874823,-0.01641705,-0.05086555,-0.0025 9782,0.00071019,-0.00023031,0.00001192,-0.00167873,0.00020686,-0.00027 583,-0.00014189,-0.00001173,-0.00974081,0.02383485,0.05062179,-0.00154 329,0.00242297,-0.00198716,0.00258691,0.00079293,0.00179336,0.00086753 ,-0.00016265,0.00605470,-0.01887285,0.00216533,-0.01112144,-0.00003721 ,-0.00026503,0.00056807,0.00002927,0.00045422,0.00025261,0.00026940,0. 00019588,-0.00011873,0.00208932,-0.00032808,0.00071210,0.46135887,0.00 001997,0.00181025,0.00117507,-0.00033738,-0.00087446,0.00016445,-0.002 73282,-0.00284579,-0.00243336,-0.00582288,0.00191123,-0.00334280,0.000 15490,0.00038358,0.00125392,-0.00027551,-0.00051162,-0.00059116,-0.000 13580,-0.00018101,0.00003690,0.00400348,-0.00174247,0.00101678,0.26203 848,0.93316609,-0.00282860,-0.00056573,0.00135209,-0.00378680,-0.00579 178,0.00021582,-0.00429960,-0.00015174,-0.01169070,-0.00023503,-0.0012 4627,0.00368691,-0.00032191,0.00078562,-0.00126897,0.00027890,-0.00034 861,0.00002120,-0.00006203,-0.00026297,0.00005381,-0.00087860,0.000236 97,-0.00003467,-0.17536131,-0.12493071,0.32599345,0.00082550,-0.028063 25,-0.02248488,0.00261311,0.02024836,-0.01154283,0.00428639,-0.0044781 4,0.01211326,0.02495595,-0.00945931,0.05176988,-0.00163620,-0.00002543 ,-0.00138313,-0.00080078,0.00009891,-0.00047947,-0.00097719,0.00004054 ,-0.00054272,-0.00294926,0.00066135,-0.00146094,-0.14462412,-0.0122278 2,0.06338180,0.32868083,-0.00561408,0.03567206,0.02757453,-0.00942123, -0.04012124,0.02113476,-0.02264847,-0.00462650,-0.05036396,-0.02467921 ,-0.00994093,-0.04846007,0.00211079,0.00040221,0.00093603,0.00213474,- 0.00024776,0.00140811,0.00090780,-0.00024274,0.00051693,0.00588044,-0. 00098335,0.00462985,-0.03490421,-0.09062862,0.00244010,-0.00632068,0.6 7523239,-0.00187589,-0.02604589,-0.02571214,0.00064966,0.01780723,-0.0 1271573,0.00644706,-0.00249803,0.01439801,0.02008230,-0.00496095,0.026 68846,-0.00124472,-0.00008183,-0.00078013,-0.00060466,0.00041044,-0.00 016794,-0.00092053,-0.00006142,-0.00060256,-0.00111653,-0.00026262,-0. 00067288,0.07399160,0.00292754,-0.11790960,-0.25853936,0.16698083,0.40 362632,0.00261859,-0.02025476,-0.01152827,0.00081856,0.02804735,-0.022 50795,0.02496075,0.00950498,0.05177840,0.00428220,0.00448463,0.0121104 5,-0.00080121,-0.00009940,-0.00047969,-0.00163612,0.00002431,-0.001382 97,-0.00294958,-0.00066299,-0.00146075,-0.00097595,-0.00004141,-0.0005 4205,-0.00892976,-0.01916289,0.01153003,-0.07720954,0.02917954,0.02302 396,0.32861312,0.00943118,-0.04014991,-0.02111641,0.00560682,0.0356807 1,-0.02762420,0.02471541,-0.00990566,0.04850994,0.02264220,-0.00458371 ,0.05036783,-0.00213576,-0.00024942,-0.00140847,-0.00211183,0.00040122 ,-0.00093689,-0.00588672,-0.00098893,-0.00463359,-0.00090737,-0.000243 49,-0.00051655,-0.01897042,-0.02402983,0.02755064,-0.02910277,-0.34558 405,-0.02227629,0.00608116,0.67502910,0.00064932,-0.01779606,-0.012693 67,-0.00188728,0.02601282,-0.02572423,0.02008120,0.00498969,0.02666884 ,0.00643167,0.00251058,0.01437068,-0.00060360,-0.00041059,-0.00016702, -0.00124356,0.00008083,-0.00077963,-0.00111485,0.00026266,-0.00067171, -0.00091960,0.00006064,-0.00060212,0.00149949,0.01836169,0.00207192,0. 02304005,0.02240630,-0.09286634,-0.25847841,-0.16718727,0.40383379,0.0 0258599,-0.00079059,0.00179265,-0.00154305,-0.00242329,-0.00198561,-0. 01887821,-0.00217736,-0.01111990,0.00086561,0.00016713,0.00605074,0.00 002925,-0.00045397,0.00025285,-0.00003740,0.00026518,0.00056789,0.0020 9005,0.00032925,0.00071216,0.00026933,-0.00019579,-0.00011846,0.034015 93,-0.02390367,-0.03659870,-0.00893620,0.01896711,0.00149724,-0.144615 90,0.03492949,0.07395826,0.46145431,0.00033622,-0.00087130,-0.00016339 ,-0.00002220,0.00180879,-0.00117578,0.00581696,0.00191568,0.00333986,0 .00273207,-0.00284258,0.00243086,0.00027573,-0.00051109,0.00059157,-0. 00015549,0.00038233,-0.00125540,-0.00400311,-0.00174402,-0.00101491,0. 00013555,-0.00018092,-0.00003700,0.02391416,-0.10201237,-0.02293223,0. 01917069,-0.02404374,-0.01834702,0.01223989,-0.09061630,-0.00291799,-0 .26219011,0.93323270,-0.00378638,0.00579005,0.00021223,-0.00282911,0.0 0056382,0.00135263,-0.00024164,0.00124999,0.00368660,-0.00429705,0.000 14470,-0.01168596,0.00027847,0.00034910,0.00002046,-0.00032186,-0.0007 8665,-0.00126771,-0.00087580,-0.00023616,-0.00003359,-0.00006227,0.000 26295,0.00005340,-0.03661458,0.02298590,0.02289785,0.01152275,-0.02752 917,0.00208898,0.06335919,-0.00243822,-0.11790200,-0.17524635,0.124573 84,0.32587065,0.00081571,-0.00051251,-0.00056531,0.00081641,0.00051306 ,-0.00056665,0.00208835,0.00055730,0.00194932,0.00208902,-0.00055548,0 .00195087,-0.00025515,0.00004781,-0.00025549,-0.00025514,-0.00004811,- 0.00025551,-0.00041512,-0.00001994,-0.00011838,-0.00041523,0.00001975, -0.00011859,-0.13026971,0.01742298,0.06199092,-0.01923703,0.02461505,0 .03152290,-0.01922605,-0.02460112,0.03153507,-0.13026999,-0.01741685,0 .06200179,0.24572952,-0.00131944,0.00093608,-0.00135420,0.00131966,0.0 0093672,0.00135431,0.00370398,0.00069961,0.00648592,-0.00370319,0.0006 9397,-0.00648507,0.00000652,0.00006033,-0.00032661,-0.00000630,0.00006 094,0.00032699,0.00028866,0.00055187,-0.00013062,-0.00028859,0.0005517 6,0.00013013,0.02333586,-0.07899472,-0.02471180,0.02145174,-0.00990520 ,-0.01116834,-0.02143616,-0.00990696,0.01116921,-0.02333259,-0.0790173 9,0.02472542,-0.00004074,0.36784599,-0.00045280,0.00140979,0.00089703, -0.00045294,-0.00140904,0.00089765,-0.00005450,0.00034900,-0.00190401, -0.00005317,-0.00035141,-0.00190009,0.00017009,-0.00060849,0.00051106, 0.00016995,0.00060875,0.00051026,-0.00003813,-0.00007794,-0.00002900,- 0.00003792,0.00007759,-0.00002911,0.06218174,-0.01856620,-0.10979600,0 .02874422,-0.01153408,-0.01219884,0.02875180,0.01153726,-0.01220848,0. 06219731,0.01857792,-0.10982467,-0.17010751,-0.00007260,0.19835166,-0. 00153332,0.00414669,0.00294705,-0.00128911,-0.00497678,0.00185169,-0.0 0160255,-0.00039323,-0.00524601,-0.00508615,-0.00156866,-0.01222962,0. 00028003,0.00010567,0.00020536,0.00024469,-0.00001234,0.00019285,-0.00 009472,-0.00001325,0.00006296,0.00064406,0.00000202,0.00033899,-0.0041 3560,0.01578773,0.01249588,-0.07433339,0.05371268,0.09383169,0.0050123 4,0.00453896,-0.00057887,0.00152876,-0.00204587,0.00411062,-0.00362480 ,0.00158963,0.00369544,0.08510271,-0.00011902,-0.00078307,-0.00075934, 0.00032515,0.00116434,-0.00014098,0.00104350,-0.00053394,0.00128198,0. 00136866,0.00074122,0.00212687,-0.00002440,-0.00000009,-0.00000462,-0. 00007357,-0.00002302,-0.00003973,-0.00020056,-0.00001213,-0.00014233,0 .00008240,0.00012079,0.00031443,-0.00054807,0.00820536,0.00904400,0.06 212195,-0.16005520,-0.13132660,0.01246014,-0.00882338,-0.02142078,-0.0 0405016,-0.00662252,0.00087019,-0.00388182,0.00315364,0.00129523,-0.07 100734,0.16302461,-0.00080850,0.00336777,0.00243249,-0.00096688,-0.003 52524,0.00122867,-0.00090942,0.00024804,-0.00329372,-0.00445824,-0.001 55868,-0.01124826,0.00026108,0.00004122,0.00020912,0.00015687,0.000055 29,0.00015440,0.00000308,0.00001319,0.00007073,0.00034234,0.00041790,0 .00002142,-0.00195486,-0.01195920,-0.00679988,0.10133958,-0.13874646,- 0.19565197,-0.00252977,0.00832753,0.00835136,0.00381183,0.00385656,0.0 0090831,0.00315541,-0.00110493,0.00021422,-0.09649767,0.13971494,0.201 73423,-0.00129076,0.00497927,0.00184947,-0.00153347,-0.00414661,0.0029 5093,-0.00508984,0.00156114,-0.01223707,-0.00160281,0.00038967,-0.0052 4793,0.00024493,0.00001252,0.00019297,0.00028016,-0.00010549,0.0002054 7,0.00064450,-0.00000164,0.00033915,-0.00009483,0.00001331,0.00006289, 0.00152812,0.00204916,0.00410995,0.00501468,-0.00454216,-0.00057787,-0 .07427349,-0.05360860,0.09380888,-0.00412981,-0.01578359,0.01250849,-0 .00362646,-0.00158945,0.00369611,-0.00187979,0.00020755,-0.00155917,0. 08504026,-0.00032630,0.00116797,0.00014149,0.00011829,-0.00078562,0.00 076226,-0.00137332,0.00074104,-0.00213792,-0.00104446,-0.00053527,-0.0 0128513,0.00007380,-0.00002300,0.00003995,0.00002457,-0.00000015,0.000 00477,-0.00008214,0.00012059,-0.00031465,0.00020058,-0.00001200,0.0001 4243,0.00405358,-0.00662379,-0.00086445,-0.01245555,-0.00882353,0.0214 3317,-0.06201975,-0.15991958,0.13133331,0.00054192,0.00820317,-0.00904 951,0.00388210,0.00315353,-0.00129559,-0.00020916,0.00123835,-0.001063 68,0.07090977,0.16289418,-0.00096799,0.00352600,0.00122685,-0.00080824 ,-0.00336689,0.00243510,-0.00446042,0.00155137,-0.01125306,-0.00090853 ,-0.00025029,-0.00329371,0.00015701,-0.00005516,0.00015450,0.00026113, -0.00004105,0.00020915,0.00034277,-0.00041789,0.00002200,0.00000289,-0 .00001309,0.00007060,0.00380971,-0.00385145,0.00090987,-0.00252172,-0. 00832163,0.00834606,0.10132273,0.13876117,-0.19583364,-0.00195942,0.01 195031,-0.00680138,0.00315256,0.00110356,0.00021391,-0.00155866,0.0010 6179,-0.00094275,-0.09648096,-0.13972254,0.20192410,-0.00092657,0.0012 1927,0.00009630,-0.00076709,-0.00047344,0.00091838,0.00234564,0.001878 26,0.00216319,-0.00001923,0.00014380,-0.00196469,0.00011770,0.00013786 ,0.00001011,0.00001970,0.00003003,-0.00004875,0.00030855,0.00016422,0. 00028278,-0.00011562,0.00003026,-0.00001493,-0.00321798,0.00073934,0.0 0708076,-0.00340601,-0.00134595,0.00663764,-0.00722602,0.03810529,0.01 038208,-0.19107669,0.24066596,0.06514529,0.02818357,-0.01051717,-0.009 90455,-0.00016736,0.00243836,-0.00140971,0.00050050,-0.00031204,-0.000 17060,0.17534817,0.00119504,-0.00265106,-0.00135692,0.00108289,0.00153 119,-0.00105996,-0.00501032,-0.00229214,-0.00132062,-0.00021744,0.0005 5756,0.00285951,-0.00031420,0.00012361,-0.00033238,-0.00003164,-0.0001 1681,0.00076431,0.00226769,0.00105898,0.00062658,0.00004057,0.00007685 ,0.00006496,-0.01777780,0.01928890,0.01865690,0.00332359,0.00481121,-0 .00474383,0.02748108,-0.02206864,-0.01161280,0.24648820,-0.65567032,-0 .12236877,0.00749833,-0.10048411,0.00267328,0.00089376,-0.00061201,-0. 00025256,0.00016341,-0.00027328,-0.00234454,-0.27057161,0.76713714,0.0 0093684,-0.00210728,-0.00041806,0.00021969,0.00051846,-0.00121981,-0.0 0083295,-0.00044018,0.00034723,0.00065166,-0.00004199,0.00303273,-0.00 012719,-0.00007024,-0.00008584,0.00012661,0.00023036,0.00079876,0.0006 5088,0.00029549,-0.00016286,0.00018108,-0.00004848,0.00010930,0.008055 74,-0.00251336,-0.00197049,0.00260973,0.00321112,-0.00191160,0.0135334 4,-0.02652271,0.01007164,0.06830624,-0.11954989,-0.10776162,-0.0124995 4,0.01898953,0.02245699,-0.00078534,-0.00091985,0.00006725,-0.00216927 ,0.00124092,0.00082623,-0.07746794,0.12384874,0.07561253,-0.00076676,0 .00047353,0.00091808,-0.00092647,-0.00121972,0.00009684,-0.00001981,-0 .00014509,-0.00196548,0.00234489,-0.00187584,0.00216396,0.00001969,-0. 00002991,-0.00004877,0.00011771,-0.00013783,0.00001019,-0.00011565,-0. 00003032,-0.00001490,0.00030906,-0.00016411,0.00028318,-0.19098475,-0. 24054590,0.06524046,-0.00721487,-0.03810124,0.01039944,-0.00340362,0.0 0134998,0.00663752,-0.00322181,-0.00074039,0.00708468,0.02818188,0.010 53749,-0.00990887,0.00050086,0.00031261,-0.00017169,-0.00016720,-0.002 43907,-0.00140857,0.00069884,0.00224847,-0.00142569,0.17524800,-0.0010 8275,0.00153102,0.00105843,-0.00119508,-0.00265072,0.00135904,0.000216 17,0.00055585,-0.00286148,0.00501147,-0.00228992,0.00132404,0.00003186 ,-0.00011735,-0.00076355,0.00031424,0.00012394,0.00033232,-0.00004045, 0.00007678,-0.00006491,-0.00226759,0.00105793,-0.00062756,-0.24636283, -0.65563074,0.12264962,-0.02747596,-0.02206680,0.01163292,-0.00332053, 0.00481437,0.00474210,0.01777453,0.01928165,-0.01866411,-0.00747960,-0 .10048872,-0.00261430,-0.00016427,-0.00027232,0.00234500,-0.00089448,- 0.00061208,0.00025219,-0.00224649,-0.01109899,0.00361359,0.27042190,0. 76710469,0.00022048,-0.00051960,-0.00121960,0.00093749,0.00210871,-0.0 0041997,0.00065242,0.00004389,0.00303535,-0.00083660,0.00044086,0.0003 4624,0.00012657,-0.00022962,0.00079915,-0.00012740,0.00007003,-0.00008 608,0.00018107,0.00004857,0.00010925,0.00065247,-0.00029609,-0.0001620 1,0.06840456,0.11983409,-0.10788158,0.01354392,0.02654299,0.01005201,0 .00261092,-0.00321519,-0.00191278,0.00804659,0.00250415,-0.00196275,-0 .01249195,-0.01893089,0.02246678,-0.00216885,-0.00124066,0.00082536,-0 .00078509,0.00091958,0.00006668,-0.00142391,-0.00360830,0.00051812,-0. 07757891,-0.12420645,0.07573667,-0.00689517,-0.00380523,0.00841051,0.0 0008265,-0.00085860,-0.00334516,0.00272331,0.02454852,-0.00038910,-0.1 2885175,-0.03617852,0.06520895,0.00394353,-0.00037906,0.00016994,-0.00 078713,-0.00024929,-0.00062271,-0.00361600,0.00097789,0.00253275,-0.00 040569,0.00059522,0.00040811,0.00114781,0.00160885,-0.00287626,-0.0214 0779,0.00365537,-0.00420515,-0.00044698,-0.00500071,-0.00103610,-0.001 36047,-0.00063984,0.00203301,-0.00016926,0.00168392,0.00056882,0.00044 694,0.00019675,0.00186469,0.00059304,0.00018010,0.00025184,0.00023220, -0.00029959,-0.00054421,-0.00063189,-0.00121810,0.00052463,0.51251806, 0.01061924,0.01828190,-0.00190091,0.00015718,-0.00457295,0.00529015,0. 01257129,-0.01620301,-0.00974834,-0.03271659,-0.10838396,0.01465773,-0 .00112424,-0.00100183,-0.00390078,-0.00064212,-0.00028912,0.00029966,- 0.00194744,0.00065947,-0.00185196,-0.02427054,-0.00663394,0.01639579,- 0.00097392,-0.00100372,0.00099400,0.00396099,0.00152198,-0.00015085,-0 .00086635,-0.00005875,0.00012646,0.00023750,0.00032302,-0.00047299,-0. 00020482,-0.00075406,-0.00012529,-0.00051195,-0.00016446,-0.00054328,0 .00035880,-0.00009335,0.00038553,-0.00010363,-0.00018442,0.00005043,0. 00035599,0.00100421,-0.00027386,-0.02993532,0.45828247,0.02445718,0.00 365755,-0.02231843,-0.00251213,0.00618706,-0.00425433,-0.00424782,-0.0 1828853,0.00585251,0.05764045,0.02182182,-0.10773149,0.00512256,-0.003 38554,-0.00077813,-0.00044125,0.00030292,-0.00008217,0.00368998,-0.000 72317,-0.00071502,-0.00062333,-0.00162054,0.00307478,0.00138077,-0.000 57010,-0.00077337,-0.00702061,0.00284871,-0.00191528,-0.00070753,-0.00 292151,-0.00098741,-0.00026251,-0.00065086,0.00091745,0.00012166,0.000 83524,0.00004912,-0.00192718,-0.00002918,0.00018764,0.00028986,0.00025 581,0.00012736,0.00005881,-0.00002622,-0.00025700,-0.00079791,-0.00009 387,-0.00013415,0.02694270,0.03453073,0.57454991,-0.00195903,-0.003606 34,0.00303414,0.00019170,-0.00036410,-0.00021737,-0.00025994,0.0007501 6,-0.00014382,-0.00215336,0.01110377,0.02586989,-0.00079831,0.00078480 ,0.00093389,0.00002358,0.00005058,-0.00003122,-0.00013119,0.00008558,0 .00004208,0.00045954,-0.00000191,-0.00108305,-0.00044816,-0.00009935,- 0.00016928,-0.00037217,-0.00016982,0.00231550,0.00017112,0.00052666,-0 .00038008,-0.00012136,0.00008800,-0.00000474,0.00019483,-0.00007371,-0 .00013204,-0.00094626,-0.00031437,-0.00037907,-0.00015078,0.00006777,- 0.00001656,0.00008112,-0.00006929,-0.00002650,0.00015852,0.00008030,-0 .00004485,-0.04870066,-0.00479306,-0.01628590,0.05560671,-0.00271525,0 .00058302,0.00146910,0.00013102,-0.00077033,0.00058823,-0.00208081,-0. 00352820,0.00042267,0.00336323,0.00613731,0.01131788,-0.00048850,0.000 30492,0.00026487,0.00008707,0.00010384,-0.00000612,0.00080180,-0.00043 133,-0.00076786,0.00056357,0.00036580,-0.00022295,0.00004905,0.0002776 6,-0.00006192,-0.00004831,0.00006806,0.00031083,0.00007092,-0.00009284 ,-0.00032986,-0.00023919,-0.00020015,0.00003257,-0.00015667,0.00023671 ,0.00011955,0.00012112,0.00033829,0.00019501,0.00000701,-0.00008429,-0 .00005473,0.00003844,0.00004804,0.00005697,-0.00000811,-0.00006384,0.0 0000639,-0.00538930,-0.08338089,-0.08674523,0.00687419,0.09042196,0.00 234046,0.00235331,-0.00187280,-0.00018355,0.00139389,-0.00002221,0.000 67711,0.00026650,0.00106933,-0.00040821,-0.00646401,-0.01579450,0.0008 4655,-0.00067357,-0.00032070,-0.00015033,-0.00009004,-0.00007328,-0.00 023109,0.00004841,-0.00014336,0.00021895,0.00031036,0.00041446,-0.0004 0602,0.00032541,-0.00023164,-0.00179431,0.00037650,-0.00038712,-0.0002 7130,-0.00132191,-0.00041743,-0.00045534,0.00007607,0.00045307,-0.0001 6988,0.00032939,0.00033517,0.00064510,0.00017598,0.00086128,0.00007596 ,-0.00003492,0.00009860,0.00012356,-0.00016932,-0.00009971,0.00010507, 0.00016253,0.00008180,-0.01279127,-0.08729885,-0.27747871,0.01382527,0 .09174896,0.30078094,0.00086610,-0.00350252,-0.00185491,0.00024808,0.0 0195253,-0.00115978,0.00029470,-0.00046360,0.00115912,-0.02526812,0.00 602462,-0.00269067,0.00070965,-0.00011881,0.00041150,-0.00011519,-0.00 000874,-0.00003847,-0.00008677,-0.00008367,-0.00013071,0.00042217,-0.0 0047600,0.00017692,0.00066910,0.00033796,-0.00108121,-0.00295672,0.000 47376,0.00042524,-0.00003856,-0.00163515,-0.00031974,-0.00001623,-0.00 052846,0.00036218,-0.00018062,0.00051624,0.00026429,0.00042014,-0.0000 2755,0.00041896,0.00007055,0.00006265,0.00005576,-0.00005645,0.0001684 7,-0.00004449,-0.00038372,-0.00030298,0.00017198,-0.23792403,0.0738917 6,-0.08956779,-0.00108151,0.00003405,-0.00183801,0.25964977,-0.0007849 7,-0.00106314,-0.00065902,-0.00026379,0.00071579,-0.00095735,-0.001644 33,-0.00339573,0.00232709,-0.01021512,0.00489341,-0.00343975,0.0005003 6,-0.00008558,0.00015467,0.00001694,0.00005093,-0.00008332,0.00152053, -0.00008502,-0.00021989,0.00068744,0.00001037,-0.00014228,0.00068995,0 .00035371,-0.00078891,-0.00241532,0.00020232,0.00006667,-0.00020030,-0 .00049389,-0.00015157,-0.00017934,-0.00044143,0.00014241,-0.00000997,0 .00059431,0.00017360,0.00022241,0.00004965,0.00042806,-0.00014763,0.00 004394,-0.00007428,0.00003095,0.00025696,0.00003630,-0.00029679,-0.000 37956,0.00014544,0.06901345,-0.06975263,0.03069881,-0.01012425,0.00379 707,-0.00420364,-0.07357057,0.08336246,0.00137005,0.00098117,0.0002132 8,0.00002878,0.00043300,0.00054481,0.00048327,-0.00046684,-0.00031776, 0.01839401,-0.00622818,0.00472507,-0.00091677,0.00014903,-0.00037421,0 .00007058,0.00000242,0.00003363,0.00005036,-0.00000858,0.00012406,-0.0 0061463,0.00002461,0.00055106,-0.00060603,0.00030591,0.00006083,0.0010 1471,-0.00025893,-0.00015508,-0.00033056,0.00003617,-0.00014580,0.0001 8427,0.00020477,-0.00027746,-0.00009164,-0.00029231,0.00030070,0.00023 505,0.00026224,0.00039375,0.00001352,-0.00009709,0.00005030,-0.0000224 4,-0.00007759,0.00005907,0.00022138,0.00015116,0.00003931,-0.08583099, 0.03164433,-0.08858283,-0.02863674,0.00955577,-0.01305533,0.09385267,- 0.03464486,0.09345235,0.00008302,0.00085686,-0.00334461,-0.00689177,0. 00380508,0.00840422,-0.12886184,0.03621519,0.06518674,0.00273101,-0.02 454446,-0.00037354,-0.00078747,0.00024878,-0.00062290,0.00394229,0.000 38056,0.00016801,-0.00041169,-0.00059423,0.00041016,-0.00361622,-0.000 97734,0.00253343,-0.00136110,0.00064044,0.00203334,-0.00044745,0.00500 140,-0.00103903,-0.02141443,-0.00366377,-0.00420363,0.00114704,-0.0016 0986,-0.00287597,-0.00016892,-0.00168371,0.00057000,0.00059288,-0.0001 7979,0.00025199,0.00044810,-0.00019540,0.00186515,-0.00063171,0.001217 68,0.00052411,0.00023238,0.00029988,-0.00054462,-0.07152733,-0.0054750 5,0.00315092,-0.00110802,-0.00161033,-0.00088523,0.00213853,0.02562568 ,0.00044568,0.51251688,-0.00015724,-0.00458120,-0.00529163,-0.01060802 ,0.01827866,0.00187382,0.03274756,-0.10838983,-0.01464026,-0.01257096, -0.01619146,0.00976493,0.00064167,-0.00028937,-0.00029967,0.00112906,- 0.00099639,0.00390078,0.02427240,-0.00663898,-0.01638859,0.00194924,0. 00066140,0.00185163,-0.00023804,0.00032390,0.00047380,0.00086542,-0.00 005490,-0.00012730,-0.00397253,0.00151861,0.00014822,0.00097518,-0.001 00425,-0.00099540,0.00020509,-0.00075499,0.00012613,-0.00035841,-0.000 09391,-0.00038552,0.00051113,-0.00016415,0.00054392,-0.00035677,0.0010 0481,0.00027351,0.00010376,-0.00018433,-0.00005061,0.00550131,-0.15988 281,-0.00199750,0.00011787,-0.01161687,0.00240705,-0.00152119,-0.01610 210,-0.00222032,0.02997739,0.45824611,-0.00251040,-0.00618733,-0.00424 607,0.02446580,-0.00368123,-0.02231966,0.05761796,-0.02180520,-0.10769 748,-0.00424467,0.01830248,0.00583300,-0.00044163,-0.00030289,-0.00008 178,0.00512028,0.00338708,-0.00078401,-0.00063982,0.00162650,0.0030839 4,0.00368803,0.00072279,-0.00071658,-0.00026284,0.00065081,0.00091710, -0.00070868,0.00292191,-0.00098869,-0.00702001,-0.00285320,-0.00191428 ,0.00137927,0.00057085,-0.00077343,0.00012195,-0.00083474,0.00004957,0 .00029022,-0.00025584,0.00012774,-0.00192738,0.00002922,0.00018784,-0. 00079762,0.00009266,-0.00013435,0.00005882,0.00002653,-0.00025707,0.00 314719,0.00205659,-0.08173291,0.00115794,-0.02709531,0.00324116,0.0003 8609,0.01120528,-0.00024744,0.02694241,-0.03443698,0.57458869,0.000191 65,0.00036422,-0.00021743,-0.00196071,0.00360762,0.00303219,-0.0021499 9,-0.01108652,0.02587942,-0.00026008,-0.00074932,-0.00014307,0.0000236 3,-0.00005062,-0.00003119,-0.00079800,-0.00078446,0.00093468,0.0004597 1,0.00000140,-0.00108285,-0.00013102,-0.00008544,0.00004187,-0.0001212 5,-0.00008795,-0.00000474,0.00017094,-0.00052678,-0.00037997,-0.000371 50,0.00017118,0.00231643,-0.00044823,0.00009906,-0.00016925,0.00019469 ,0.00007362,-0.00013204,-0.00015081,-0.00006784,-0.00001659,-0.0009459 2,0.00031420,-0.00037889,0.00015855,-0.00008032,-0.00004482,0.00008110 ,0.00006925,-0.00002650,-0.00110847,-0.00011400,0.00115134,0.00123204, 0.00029478,0.00012213,0.00011154,0.00061998,0.00024951,-0.04870681,0.0 0478913,-0.01631654,0.05561333,-0.00013101,-0.00077137,-0.00058753,0.0 0271615,0.00058140,-0.00147001,-0.00336568,0.00613018,-0.01132679,0.00 208225,-0.00352787,-0.00041971,-0.00008722,0.00010390,0.00000596,0.000 48878,0.00030516,-0.00026515,-0.00056335,0.00036543,0.00022292,-0.0008 0174,-0.00043099,0.00076797,0.00023903,-0.00020013,-0.00003212,-0.0000 7109,-0.00009206,0.00032966,0.00004705,0.00006831,-0.00031078,-0.00004 945,0.00027737,0.00006149,0.00015650,0.00023644,-0.00011950,-0.0000069 9,-0.00008423,0.00005476,-0.00012084,0.00033812,-0.00019452,0.00000822 ,-0.00006392,-0.00000627,-0.00003836,0.00004805,-0.00005706,0.00161298 ,-0.01159836,0.02710654,-0.00029476,0.00136946,0.00020512,-0.00029876, -0.00388308,0.00060349,0.00538837,-0.08325239,0.08659608,-0.00687332,0 .09028472,-0.00018323,-0.00139303,-0.00002082,0.00233923,-0.00235475,- 0.00187011,-0.00040685,0.00644783,-0.01579120,0.00067569,-0.00026311,0 .00106956,-0.00015028,0.00008989,-0.00007333,0.00084603,0.00067337,-0. 00032104,0.00021937,-0.00031033,0.00041429,-0.00023048,-0.00004821,-0. 00014392,-0.00045575,-0.00007569,0.00045346,-0.00027079,0.00132194,-0. 00041825,-0.00179510,-0.00037716,-0.00038662,-0.00040569,-0.00032596,- 0.00023169,-0.00017012,-0.00032964,0.00033545,0.00007589,0.00003512,0. 00009846,0.00064585,-0.00017543,0.00086131,0.00010508,-0.00016235,0.00 008200,0.00012363,0.00016937,-0.00009983,-0.00088580,-0.00239658,0.003 22315,0.00012238,-0.00020463,0.00203820,0.00060460,-0.00007339,0.00052 243,-0.01282238,0.08715094,-0.27759960,0.01385786,-0.09158891,0.300908 97,0.00024845,-0.00195324,-0.00115859,0.00086493,0.00350119,-0.0018575 2,-0.02526682,-0.00603486,-0.00268780,0.00029389,0.00046539,0.00115927 ,-0.00011521,0.00000868,-0.00003851,0.00070959,0.00011929,0.00041134,0 .00042247,0.00047616,0.00017627,-0.00008640,0.00008363,-0.00013086,-0. 00001648,0.00052871,0.00036204,-0.00003868,0.00163517,-0.00032051,-0.0 0295794,-0.00047411,0.00042576,0.00066904,-0.00033852,-0.00108147,-0.0 0018048,-0.00051627,0.00026470,0.00007046,-0.00006259,0.00005575,0.000 42031,0.00002787,0.00041902,-0.00038378,0.00030303,0.00017191,-0.00005 637,-0.00016849,-0.00004442,0.00214511,0.00152626,0.00038774,0.0001115 9,0.00030021,0.00060438,0.00250760,0.00092469,0.00043596,-0.23789736,- 0.07400304,-0.08950634,-0.00108438,-0.00003676,-0.00183914,0.25962045, 0.00026349,0.00071617,0.00095706,0.00078609,-0.00106281,0.00065986,0.0 1022111,0.00490114,0.00343809,0.00164552,-0.00339698,-0.00232506,-0.00 001690,0.00005099,0.00008332,-0.00050069,-0.00008589,-0.00015468,-0.00 068747,0.00001074,0.00014299,-0.00152046,-0.00008523,0.00022015,0.0001 7959,-0.00044141,-0.00014240,0.00020010,-0.00049361,0.00015167,0.00241 602,0.00020302,-0.00006680,-0.00068998,0.00035367,0.00078857,0.0000096 7,0.00059426,-0.00017369,0.00014761,0.00004404,0.00007430,-0.00022225, 0.00004917,-0.00042775,0.00029684,-0.00037954,-0.00014518,-0.00003103, 0.00025688,-0.00003636,-0.02562084,-0.01611478,-0.01119294,-0.00061873 ,-0.00388340,0.00007678,-0.00092403,0.00135122,-0.00005937,-0.06912339 ,-0.06983553,-0.03073604,0.01010212,0.00379588,0.00419073,0.07368762,0 .08345199,0.00002856,-0.00043252,0.00054456,0.00136969,-0.00098029,0.0 0021423,0.01838497,0.00623309,0.00471695,0.00048207,0.00046913,-0.0003 1695,0.00007060,-0.00000241,0.00003357,-0.00091619,-0.00014947,-0.0003 7385,-0.00061419,-0.00002428,0.00055122,0.00005159,0.00000872,0.000123 95,0.00018426,-0.00020444,-0.00027738,-0.00033048,-0.00003631,-0.00014 570,0.00101346,0.00025903,-0.00015506,-0.00060531,-0.00030632,0.000060 61,-0.00009186,0.00029206,0.00030063,0.00001342,0.00009714,0.00005015, 0.00023526,-0.00026198,0.00039409,0.00022116,-0.00015078,0.00003948,-0 .00002246,0.00007738,0.00005911,0.00046361,0.00223231,-0.00024069,0.00 025011,-0.00060018,0.00052278,0.00043649,0.00005994,0.00208527,-0.0857 7424,-0.03168094,-0.08853568,-0.02864154,-0.00957565,-0.01305086,0.093 79102,0.03467676,0.09339957||-0.00000335,0.00000785,0.00001199,-0.0000 0175,-0.00000972,0.00002007,-0.00001393,-0.00000158,-0.00002099,-0.000 00988,0.00000319,-0.00001229,-0.00000704,0.00000079,-0.00000174,-0.000 00715,-0.00000152,-0.00000211,0.00000064,-0.00000111,0.00000364,-0.000 00040,0.00000155,0.00000208,-0.00000195,0.00003689,-0.00002665,0.00001 319,-0.00001158,0.00000581,0.00001852,0.00001259,0.00001081,-0.0000066 7,-0.00003622,-0.00002037,0.00002390,0.00000190,-0.00001413,0.00000324 ,0.00000073,-0.00000362,0.00000032,-0.00000324,-0.00000722,-0.00000864 ,0.00003155,-0.00000137,-0.00000975,-0.00003246,-0.00000058,-0.0000119 5,-0.00000959,0.00001182,0.00000815,-0.00000798,0.00000286,0.00000760, -0.00000054,0.00001430,-0.00000820,0.00001012,0.00001338,0.00000800,0. 00000883,0.00000143,0.00000709,-0.00000043,0.00001290|||@ ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 6 minutes 56.0 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 13 14:25:58 2015.