Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4768. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\End o\HF\KK_endo_HF.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- KK_endo_HF_1_2A_der ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.84604 0.69863 1.43607 C -1.30329 1.35726 0.29685 C -2.40169 0.76153 -0.51576 C -2.40161 -0.76145 -0.51595 C -1.30354 -1.35726 0.29696 C -0.84617 -0.69862 1.43611 H -0.34901 1.25438 2.2457 H -1.15324 2.44429 0.19162 H -3.37618 1.12951 -0.08787 H -3.37626 -1.12964 -0.08864 H -1.15347 -2.44428 0.19173 H -0.34925 -1.25441 2.24578 H -2.35213 -1.1442 -1.56994 H -2.35275 1.14454 -1.56969 C 1.46694 1.13963 -0.24324 C 0.2773 0.70425 -1.02612 C 0.27736 -0.70428 -1.02619 C 1.46693 -1.13967 -0.24325 H -0.14216 1.34894 -1.8026 H -0.14221 -1.34896 -1.80259 O 1.94946 2.21961 0.05781 O 1.94945 -2.21964 0.05783 O 2.15477 -0.00001 0.21856 Add virtual bond connecting atoms C16 and C2 Dist= 4.09D+00. Add virtual bond connecting atoms C17 and C5 Dist= 4.09D+00. Add virtual bond connecting atoms H19 and H14 Dist= 4.22D+00. Add virtual bond connecting atoms H20 and H13 Dist= 4.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3972 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4905 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1024 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.1622 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.523 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1261 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.1224 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4905 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1261 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.1224 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3931 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.1024 calculate D2E/DX2 analytically ! ! R15 R(5,17) 2.1625 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.1006 calculate D2E/DX2 analytically ! ! R17 R(13,20) 2.2315 calculate D2E/DX2 analytically ! ! R18 R(14,19) 2.2322 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4892 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.2206 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.409 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4085 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.0929 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.4892 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.0929 calculate D2E/DX2 analytically ! ! R26 R(18,22) 1.2206 calculate D2E/DX2 analytically ! ! R27 R(18,23) 1.409 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.2144 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.7336 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.3287 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.9167 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.9728 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 96.7562 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 116.2556 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 94.8424 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 98.0422 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.5596 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 107.454 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 110.0836 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 109.0789 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 109.9445 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 106.4395 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 113.5603 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 109.079 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 109.9456 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 107.4558 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 110.0814 calculate D2E/DX2 analytically ! ! A21 A(10,4,13) 106.4379 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 119.9247 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 116.2574 calculate D2E/DX2 analytically ! ! A24 A(4,5,17) 94.8278 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 119.9726 calculate D2E/DX2 analytically ! ! A26 A(6,5,17) 96.7507 calculate D2E/DX2 analytically ! ! A27 A(11,5,17) 98.0376 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.2169 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 120.328 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.7323 calculate D2E/DX2 analytically ! ! A31 A(4,13,20) 99.9532 calculate D2E/DX2 analytically ! ! A32 A(3,14,19) 99.9273 calculate D2E/DX2 analytically ! ! A33 A(16,15,21) 134.7609 calculate D2E/DX2 analytically ! ! A34 A(16,15,23) 109.0146 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 116.2224 calculate D2E/DX2 analytically ! ! A36 A(2,16,15) 100.021 calculate D2E/DX2 analytically ! ! A37 A(2,16,17) 107.5827 calculate D2E/DX2 analytically ! ! A38 A(2,16,19) 88.6247 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 106.9988 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 120.5056 calculate D2E/DX2 analytically ! ! A41 A(17,16,19) 126.1472 calculate D2E/DX2 analytically ! ! A42 A(5,17,16) 107.5714 calculate D2E/DX2 analytically ! ! A43 A(5,17,18) 100.0205 calculate D2E/DX2 analytically ! ! A44 A(5,17,20) 88.6188 calculate D2E/DX2 analytically ! ! A45 A(16,17,18) 107.0006 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 126.1495 calculate D2E/DX2 analytically ! ! A47 A(18,17,20) 120.5107 calculate D2E/DX2 analytically ! ! A48 A(17,18,22) 134.7621 calculate D2E/DX2 analytically ! ! A49 A(17,18,23) 109.0143 calculate D2E/DX2 analytically ! ! A50 A(22,18,23) 116.2214 calculate D2E/DX2 analytically ! ! A51 A(14,19,16) 104.5915 calculate D2E/DX2 analytically ! ! A52 A(13,20,17) 104.5954 calculate D2E/DX2 analytically ! ! A53 A(15,23,18) 107.9689 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 33.6867 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.2358 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -65.8826 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -156.0259 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 1.0516 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 104.4048 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0015 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 170.3301 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -170.3296 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.002 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -32.2348 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 88.4894 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -155.9905 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 169.8644 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -69.4115 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 46.1086 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) 68.4242 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) -170.8516 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,14) -55.3315 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) -54.0321 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) 57.5248 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,19) -174.7887 calculate D2E/DX2 analytically ! ! D23 D(3,2,16,15) -174.967 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,17) -63.4101 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,19) 64.2764 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,15) 67.6239 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,17) 179.1808 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,19) -53.1328 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.0255 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 119.8333 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,13) -123.8044 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -119.7796 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.0282 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,13) 116.3905 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 123.8568 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -116.3354 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,13) 0.027 calculate D2E/DX2 analytically ! ! D38 D(2,3,14,19) 33.8084 calculate D2E/DX2 analytically ! ! D39 D(4,3,14,19) -92.0236 calculate D2E/DX2 analytically ! ! D40 D(9,3,14,19) 149.9669 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,6) 32.1942 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,11) -169.8788 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,17) -68.4512 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,6) -88.5318 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,11) 69.3952 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,17) 170.8228 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,6) 155.9502 calculate D2E/DX2 analytically ! ! D48 D(13,4,5,11) -46.1229 calculate D2E/DX2 analytically ! ! D49 D(13,4,5,17) 55.3048 calculate D2E/DX2 analytically ! ! D50 D(3,4,13,20) 92.0341 calculate D2E/DX2 analytically ! ! D51 D(5,4,13,20) -33.7981 calculate D2E/DX2 analytically ! ! D52 D(10,4,13,20) -149.9566 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -33.6724 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) 156.0368 calculate D2E/DX2 analytically ! ! D55 D(11,5,6,1) 169.2225 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,12) -1.0683 calculate D2E/DX2 analytically ! ! D57 D(17,5,6,1) 65.8782 calculate D2E/DX2 analytically ! ! D58 D(17,5,6,12) -104.4126 calculate D2E/DX2 analytically ! ! D59 D(4,5,17,16) 63.4131 calculate D2E/DX2 analytically ! ! D60 D(4,5,17,18) 174.9682 calculate D2E/DX2 analytically ! ! D61 D(4,5,17,20) -64.2711 calculate D2E/DX2 analytically ! ! D62 D(6,5,17,16) -57.5263 calculate D2E/DX2 analytically ! ! D63 D(6,5,17,18) 54.0288 calculate D2E/DX2 analytically ! ! D64 D(6,5,17,20) 174.7895 calculate D2E/DX2 analytically ! ! D65 D(11,5,17,16) -179.1797 calculate D2E/DX2 analytically ! ! D66 D(11,5,17,18) -67.6246 calculate D2E/DX2 analytically ! ! D67 D(11,5,17,20) 53.136 calculate D2E/DX2 analytically ! ! D68 D(4,13,20,17) -20.1427 calculate D2E/DX2 analytically ! ! D69 D(3,14,19,16) 20.1206 calculate D2E/DX2 analytically ! ! D70 D(21,15,16,2) -68.9032 calculate D2E/DX2 analytically ! ! D71 D(21,15,16,17) 179.085 calculate D2E/DX2 analytically ! ! D72 D(21,15,16,19) 25.4452 calculate D2E/DX2 analytically ! ! D73 D(23,15,16,2) 111.6791 calculate D2E/DX2 analytically ! ! D74 D(23,15,16,17) -0.3327 calculate D2E/DX2 analytically ! ! D75 D(23,15,16,19) -153.9725 calculate D2E/DX2 analytically ! ! D76 D(16,15,23,18) 0.5348 calculate D2E/DX2 analytically ! ! D77 D(21,15,23,18) -179.0043 calculate D2E/DX2 analytically ! ! D78 D(2,16,17,5) 0.0014 calculate D2E/DX2 analytically ! ! D79 D(2,16,17,18) -106.7175 calculate D2E/DX2 analytically ! ! D80 D(2,16,17,20) 101.5399 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,5) 106.7247 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,18) 0.0059 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,20) -151.7368 calculate D2E/DX2 analytically ! ! D84 D(19,16,17,5) -101.553 calculate D2E/DX2 analytically ! ! D85 D(19,16,17,18) 151.7281 calculate D2E/DX2 analytically ! ! D86 D(19,16,17,20) -0.0146 calculate D2E/DX2 analytically ! ! D87 D(2,16,19,14) -38.7904 calculate D2E/DX2 analytically ! ! D88 D(15,16,19,14) -139.6194 calculate D2E/DX2 analytically ! ! D89 D(17,16,19,14) 72.1051 calculate D2E/DX2 analytically ! ! D90 D(5,17,18,22) 68.9071 calculate D2E/DX2 analytically ! ! D91 D(5,17,18,23) -111.677 calculate D2E/DX2 analytically ! ! D92 D(16,17,18,22) -179.0931 calculate D2E/DX2 analytically ! ! D93 D(16,17,18,23) 0.3228 calculate D2E/DX2 analytically ! ! D94 D(20,17,18,22) -25.4351 calculate D2E/DX2 analytically ! ! D95 D(20,17,18,23) 153.9808 calculate D2E/DX2 analytically ! ! D96 D(5,17,20,13) 38.7989 calculate D2E/DX2 analytically ! ! D97 D(16,17,20,13) -72.0783 calculate D2E/DX2 analytically ! ! D98 D(18,17,20,13) 139.6242 calculate D2E/DX2 analytically ! ! D99 D(17,18,23,15) -0.5312 calculate D2E/DX2 analytically ! ! D100 D(22,18,23,15) 179.0065 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846044 0.698628 1.436073 2 6 0 -1.303288 1.357256 0.296848 3 6 0 -2.401688 0.761526 -0.515756 4 6 0 -2.401605 -0.761445 -0.515949 5 6 0 -1.303539 -1.357260 0.296964 6 6 0 -0.846167 -0.698617 1.436105 7 1 0 -0.349006 1.254378 2.245696 8 1 0 -1.153238 2.444286 0.191618 9 1 0 -3.376176 1.129510 -0.087867 10 1 0 -3.376256 -1.129644 -0.088636 11 1 0 -1.153471 -2.444275 0.191728 12 1 0 -0.349251 -1.254406 2.245776 13 1 0 -2.352130 -1.144200 -1.569936 14 1 0 -2.352750 1.144537 -1.569687 15 6 0 1.466940 1.139633 -0.243237 16 6 0 0.277298 0.704247 -1.026121 17 6 0 0.277364 -0.704276 -1.026191 18 6 0 1.466933 -1.139665 -0.243251 19 1 0 -0.142155 1.348943 -1.802600 20 1 0 -0.142208 -1.348961 -1.802594 21 8 0 1.949461 2.219607 0.057808 22 8 0 1.949449 -2.219636 0.057833 23 8 0 2.154768 -0.000011 0.218558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393089 0.000000 3 C 2.496722 1.490538 0.000000 4 C 2.891708 2.521078 1.522971 0.000000 5 C 2.394483 2.714516 2.521051 1.490494 0.000000 6 C 1.397245 2.394469 2.891613 2.496768 1.393069 7 H 1.100634 2.172383 3.475921 3.987905 3.395489 8 H 2.165723 1.102371 2.211490 3.512233 3.805974 9 H 2.984899 2.120551 1.126112 2.169966 3.260053 10 H 3.474088 3.260440 2.169963 1.126105 2.120531 11 H 3.394222 3.805934 3.512227 2.211462 1.102360 12 H 2.171811 3.395480 3.987799 3.475959 2.172352 13 H 3.834110 3.292755 2.178427 1.122425 2.151802 14 H 3.391694 2.151877 1.122436 2.178421 3.293056 15 C 2.892138 2.830762 3.896603 4.319040 3.768534 16 C 2.706350 2.162156 2.727768 3.095973 2.915375 17 C 3.048431 2.915271 3.096198 2.727726 2.162494 18 C 3.398428 3.768348 4.319145 3.896537 2.831024 19 H 3.377480 2.399163 2.665805 3.348779 3.616700 20 H 3.895763 3.616542 3.348934 2.665615 2.399355 21 O 3.468118 3.373598 4.624659 5.305435 4.840783 22 O 4.269730 4.840618 5.305537 4.624632 3.373842 23 O 3.312901 3.715704 4.677654 4.677587 3.715933 6 7 8 9 10 6 C 0.000000 7 H 2.171819 0.000000 8 H 3.394242 2.506373 0.000000 9 H 3.473541 3.824247 2.597730 0.000000 10 H 2.985292 4.505209 4.218214 2.259154 0.000000 11 H 2.165694 4.306505 4.888561 4.217882 2.597620 12 H 1.100633 2.508784 4.306540 4.504578 3.824631 13 H 3.391571 4.932011 4.173445 2.900854 1.800915 14 H 3.834292 4.310940 2.496071 1.800949 2.900513 15 C 3.398502 3.083118 2.959147 4.845618 5.350707 16 C 3.048403 3.376342 2.560675 3.795924 4.194102 17 C 2.706521 3.864442 3.666487 4.194231 3.795904 18 C 2.892264 3.901786 4.460842 5.350608 4.845667 19 H 3.895811 4.054680 2.489773 3.667063 4.420461 20 H 3.377525 4.817550 4.403156 4.420595 3.666718 21 O 4.269809 3.316847 3.113700 5.438009 6.293027 22 O 3.468227 4.705148 5.603279 6.292876 5.438076 23 O 3.313017 3.457118 4.113176 5.653411 5.653553 11 12 13 14 15 11 H 0.000000 12 H 2.506326 0.000000 13 H 2.496085 4.310838 0.000000 14 H 4.173778 4.932210 2.288737 0.000000 15 C 4.460958 3.901943 4.643417 4.043455 0.000000 16 C 3.666531 3.864479 3.259813 2.721483 1.489200 17 C 2.560901 3.376545 2.720925 3.260521 2.329830 18 C 2.959346 3.083333 4.042939 4.644027 2.279298 19 H 4.403250 4.817641 3.339743 2.232210 2.250469 20 H 2.489917 4.054764 2.231549 3.340400 3.348739 21 O 5.603384 4.705321 5.698108 4.723720 1.220573 22 O 3.113921 3.317045 4.723323 5.698719 3.407073 23 O 4.113343 3.457344 4.981968 4.982522 1.408954 16 17 18 19 20 16 C 0.000000 17 C 1.408523 0.000000 18 C 2.329834 1.489172 0.000000 19 H 1.092929 2.234841 3.348717 0.000000 20 H 2.234851 1.092914 2.250487 2.697904 0.000000 21 O 2.503467 3.538369 3.407078 2.931558 4.535510 22 O 3.538381 2.503456 1.220578 4.535502 2.931602 23 O 2.360106 2.360092 1.408970 3.343742 3.343773 21 22 23 21 O 0.000000 22 O 4.439243 0.000000 23 O 2.234882 2.234888 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 0.846044 -0.698628 1.436073 2 6 0 1.303288 -1.357256 0.296848 3 6 0 2.401688 -0.761526 -0.515756 4 6 0 2.401605 0.761445 -0.515949 5 6 0 1.303539 1.357260 0.296964 6 6 0 0.846167 0.698617 1.436105 7 1 0 0.349006 -1.254378 2.245696 8 1 0 1.153238 -2.444286 0.191618 9 1 0 3.376176 -1.129509 -0.087867 10 1 0 3.376256 1.129645 -0.088636 11 1 0 1.153471 2.444275 0.191728 12 1 0 0.349251 1.254406 2.245776 13 1 0 2.352130 1.144200 -1.569936 14 1 0 2.352750 -1.144537 -1.569687 15 6 0 -1.466940 -1.139633 -0.243237 16 6 0 -0.277298 -0.704247 -1.026121 17 6 0 -0.277364 0.704276 -1.026191 18 6 0 -1.466933 1.139665 -0.243251 19 1 0 0.142155 -1.348943 -1.802600 20 1 0 0.142208 1.348961 -1.802594 21 8 0 -1.949461 -2.219607 0.057808 22 8 0 -1.949449 2.219636 0.057833 23 8 0 -2.154768 0.000011 0.218558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577585 0.8581369 0.6509705 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.5168883977 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.07D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.590658038 A.U. after 15 cycles NFock= 15 Conv=0.90D-08 -V/T= 2.0032 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.20D-01 8.84D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.77D-02 4.33D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.95D-04 2.67D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.45D-06 1.97D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.47D-08 1.63D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.79D-10 1.68D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 9.41D-13 1.09D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.10D-15 5.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 470 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.51738 -20.45885 -20.45837 -11.34766 -11.34668 Alpha occ. eigenvalues -- -11.24025 -11.23944 -11.23452 -11.23415 -11.21408 Alpha occ. eigenvalues -- -11.21363 -11.20597 -11.20557 -1.48628 -1.40770 Alpha occ. eigenvalues -- -1.35464 -1.19203 -1.11041 -1.05508 -1.05396 Alpha occ. eigenvalues -- -0.93278 -0.87475 -0.85467 -0.82069 -0.79118 Alpha occ. eigenvalues -- -0.73329 -0.68830 -0.68526 -0.67822 -0.64874 Alpha occ. eigenvalues -- -0.64374 -0.62632 -0.61541 -0.60971 -0.60198 Alpha occ. eigenvalues -- -0.58666 -0.56762 -0.54455 -0.52322 -0.51800 Alpha occ. eigenvalues -- -0.50580 -0.48768 -0.46456 -0.44201 -0.42724 Alpha occ. eigenvalues -- -0.35475 -0.33060 Alpha virt. eigenvalues -- 0.07348 0.08239 0.17375 0.20344 0.23195 Alpha virt. eigenvalues -- 0.25015 0.26452 0.26897 0.30645 0.30957 Alpha virt. eigenvalues -- 0.32231 0.32271 0.34563 0.35522 0.36861 Alpha virt. eigenvalues -- 0.38021 0.40580 0.40842 0.41130 0.46000 Alpha virt. eigenvalues -- 0.46937 0.48336 0.53810 0.56039 0.64925 Alpha virt. eigenvalues -- 0.65815 0.67733 0.70032 0.85491 0.86958 Alpha virt. eigenvalues -- 0.87498 0.91245 0.93450 0.93487 0.95816 Alpha virt. eigenvalues -- 0.97946 0.99046 0.99932 1.03014 1.03570 Alpha virt. eigenvalues -- 1.05190 1.06383 1.09026 1.10247 1.12059 Alpha virt. eigenvalues -- 1.14533 1.16446 1.17159 1.19787 1.21613 Alpha virt. eigenvalues -- 1.25494 1.25625 1.26101 1.27243 1.27783 Alpha virt. eigenvalues -- 1.29187 1.32196 1.33364 1.34892 1.34987 Alpha virt. eigenvalues -- 1.36464 1.36955 1.45234 1.47938 1.50087 Alpha virt. eigenvalues -- 1.61295 1.65447 1.70463 1.72586 1.75129 Alpha virt. eigenvalues -- 1.83615 1.86858 1.91967 1.92041 1.94137 Alpha virt. eigenvalues -- 1.94731 2.01166 2.03978 2.04822 2.07997 Alpha virt. eigenvalues -- 2.13501 2.14244 2.45685 2.46005 2.52330 Alpha virt. eigenvalues -- 2.64407 3.23497 3.57309 3.67054 3.92714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.300473 0.408171 -0.106173 0.012579 -0.106794 0.448521 2 C 0.408171 5.490844 0.251369 -0.067894 -0.042362 -0.106804 3 C -0.106173 0.251369 5.486336 0.209371 -0.067900 0.012579 4 C 0.012579 -0.067894 0.209371 5.486414 0.251341 -0.106141 5 C -0.106794 -0.042362 -0.067900 0.251341 5.490676 0.408200 6 C 0.448521 -0.106804 0.012579 -0.106141 0.408200 5.300439 7 H 0.395872 -0.031793 0.001586 0.000021 0.002153 -0.029197 8 H -0.031358 0.393312 -0.033134 0.002385 0.000016 0.002795 9 H -0.000903 -0.051584 0.397484 -0.044371 0.003719 0.000105 10 H 0.000103 0.003720 -0.044364 0.397484 -0.051581 -0.000898 11 H 0.002794 0.000016 0.002385 -0.033137 0.393310 -0.031358 12 H -0.029197 0.002153 0.000021 0.001586 -0.031794 0.395873 13 H -0.000468 0.003647 -0.042340 0.390114 -0.048384 0.004274 14 H 0.004275 -0.048372 0.390116 -0.042340 0.003648 -0.000468 15 C -0.018553 -0.015551 0.000256 0.000008 0.001784 0.003015 16 C -0.028171 0.085476 -0.043351 -0.005270 -0.024823 -0.034400 17 C -0.034411 -0.024843 -0.005263 -0.043358 0.085479 -0.028141 18 C 0.003014 0.001786 0.000009 0.000256 -0.015528 -0.018546 19 H 0.000252 -0.012678 -0.001511 -0.000294 0.001105 0.000082 20 H 0.000082 0.001105 -0.000294 -0.001511 -0.012664 0.000252 21 O -0.001184 -0.001176 0.000006 0.000000 0.000002 0.000097 22 O 0.000097 0.000002 0.000000 0.000006 -0.001176 -0.001183 23 O 0.000974 -0.000170 -0.000010 -0.000010 -0.000170 0.000972 7 8 9 10 11 12 1 C 0.395872 -0.031358 -0.000903 0.000103 0.002794 -0.029197 2 C -0.031793 0.393312 -0.051584 0.003720 0.000016 0.002153 3 C 0.001586 -0.033134 0.397484 -0.044364 0.002385 0.000021 4 C 0.000021 0.002385 -0.044371 0.397484 -0.033137 0.001586 5 C 0.002153 0.000016 0.003719 -0.051581 0.393310 -0.031794 6 C -0.029197 0.002795 0.000105 -0.000898 -0.031358 0.395873 7 H 0.392271 -0.001519 -0.000025 -0.000004 -0.000025 -0.001245 8 H -0.001519 0.409781 -0.001366 -0.000019 0.000001 -0.000025 9 H -0.000025 -0.001366 0.479364 -0.006852 -0.000019 -0.000004 10 H -0.000004 -0.000019 -0.006852 0.479356 -0.001366 -0.000025 11 H -0.000025 0.000001 -0.000019 -0.001366 0.409768 -0.001519 12 H -0.001245 -0.000025 -0.000004 -0.000025 -0.001519 0.392276 13 H 0.000001 -0.000052 0.002224 -0.023172 -0.001299 -0.000021 14 H -0.000021 -0.001300 -0.023167 0.002222 -0.000052 0.000001 15 C 0.000408 0.001476 -0.000020 0.000002 -0.000045 0.000040 16 C 0.001011 -0.014185 0.002007 -0.000009 0.000621 -0.000098 17 C -0.000098 0.000621 -0.000009 0.002006 -0.014174 0.001011 18 C 0.000040 -0.000045 0.000002 -0.000020 0.001476 0.000408 19 H -0.000006 -0.000193 0.000006 0.000012 -0.000010 0.000000 20 H 0.000000 -0.000010 0.000012 0.000006 -0.000192 -0.000006 21 O 0.000152 0.001315 0.000000 0.000000 0.000000 0.000001 22 O 0.000001 0.000000 0.000000 0.000000 0.001315 0.000152 23 O -0.000094 0.000019 0.000000 0.000000 0.000019 -0.000094 13 14 15 16 17 18 1 C -0.000468 0.004275 -0.018553 -0.028171 -0.034411 0.003014 2 C 0.003647 -0.048372 -0.015551 0.085476 -0.024843 0.001786 3 C -0.042340 0.390116 0.000256 -0.043351 -0.005263 0.000009 4 C 0.390114 -0.042340 0.000008 -0.005270 -0.043358 0.000256 5 C -0.048384 0.003648 0.001784 -0.024823 0.085479 -0.015528 6 C 0.004274 -0.000468 0.003015 -0.034400 -0.028141 -0.018546 7 H 0.000001 -0.000021 0.000408 0.001011 -0.000098 0.000040 8 H -0.000052 -0.001300 0.001476 -0.014185 0.000621 -0.000045 9 H 0.002224 -0.023167 -0.000020 0.002007 -0.000009 0.000002 10 H -0.023172 0.002222 0.000002 -0.000009 0.002006 -0.000020 11 H -0.001299 -0.000052 -0.000045 0.000621 -0.014174 0.001476 12 H -0.000021 0.000001 0.000040 -0.000098 0.001011 0.000408 13 H 0.505206 -0.006002 -0.000003 0.001373 -0.005142 0.000086 14 H -0.006002 0.505182 0.000086 -0.005128 0.001371 -0.000003 15 C -0.000003 0.000086 4.461300 0.098404 -0.063575 -0.092701 16 C 0.001373 -0.005128 0.098404 6.011066 0.193432 -0.063576 17 C -0.005142 0.001371 -0.063575 0.193432 6.011045 0.098415 18 C 0.000086 -0.000003 -0.092701 -0.063576 0.098415 4.461294 19 H -0.000225 0.003229 -0.020955 0.384087 -0.022718 0.001956 20 H 0.003232 -0.000224 0.001956 -0.022720 0.384092 -0.020953 21 O 0.000000 0.000000 0.564589 -0.072865 0.002698 -0.000901 22 O 0.000000 0.000000 -0.000901 0.002698 -0.072868 0.564593 23 O 0.000000 0.000000 0.202376 -0.094457 -0.094455 0.202368 19 20 21 22 23 1 C 0.000252 0.000082 -0.001184 0.000097 0.000974 2 C -0.012678 0.001105 -0.001176 0.000002 -0.000170 3 C -0.001511 -0.000294 0.000006 0.000000 -0.000010 4 C -0.000294 -0.001511 0.000000 0.000006 -0.000010 5 C 0.001105 -0.012664 0.000002 -0.001176 -0.000170 6 C 0.000082 0.000252 0.000097 -0.001183 0.000972 7 H -0.000006 0.000000 0.000152 0.000001 -0.000094 8 H -0.000193 -0.000010 0.001315 0.000000 0.000019 9 H 0.000006 0.000012 0.000000 0.000000 0.000000 10 H 0.000012 0.000006 0.000000 0.000000 0.000000 11 H -0.000010 -0.000192 0.000000 0.001315 0.000019 12 H 0.000000 -0.000006 0.000001 0.000152 -0.000094 13 H -0.000225 0.003232 0.000000 0.000000 0.000000 14 H 0.003229 -0.000224 0.000000 0.000000 0.000000 15 C -0.020955 0.001956 0.564589 -0.000901 0.202376 16 C 0.384087 -0.022720 -0.072865 0.002698 -0.094457 17 C -0.022718 0.384092 0.002698 -0.072868 -0.094455 18 C 0.001956 -0.020953 -0.000901 0.564593 0.202368 19 H 0.377260 -0.000359 -0.000659 -0.000002 0.001030 20 H -0.000359 0.377252 -0.000002 -0.000660 0.001030 21 O -0.000659 -0.000002 8.153606 -0.000002 -0.052793 22 O -0.000002 -0.000660 -0.000002 8.153616 -0.052792 23 O 0.001030 0.001030 -0.052793 -0.052792 8.566159 Mulliken charges: 1 1 C -0.219996 2 C -0.238374 3 C -0.407179 4 C -0.407240 5 C -0.238257 6 C -0.220066 7 H 0.270511 8 H 0.271484 9 H 0.243397 10 H 0.243400 11 H 0.271493 12 H 0.270507 13 H 0.216949 14 H 0.216946 15 C 0.876602 16 C -0.371122 17 C -0.371117 18 C 0.876572 19 H 0.290591 20 H 0.290578 21 O -0.592885 22 O -0.592895 23 O -0.679900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050515 2 C 0.033110 3 C 0.053164 4 C 0.053109 5 C 0.033236 6 C 0.050441 15 C 0.876602 16 C -0.080531 17 C -0.080539 18 C 0.876572 21 O -0.592885 22 O -0.592895 23 O -0.679900 APT charges: 1 1 C -0.548969 2 C -0.302472 3 C -1.321760 4 C -1.321652 5 C -0.302321 6 C -0.549093 7 H 0.586967 8 H 0.577405 9 H 0.646540 10 H 0.646627 11 H 0.577388 12 H 0.586993 13 H 0.438875 14 H 0.439038 15 C -0.212674 16 C -0.487687 17 C -0.487664 18 C -0.212720 19 H 0.603890 20 H 0.603870 21 O 0.234861 22 O 0.234855 23 O -0.430296 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.037997 2 C 0.274933 3 C -0.236182 4 C -0.236150 5 C 0.275066 6 C 0.037899 15 C -0.212674 16 C 0.116203 17 C 0.116206 18 C -0.212720 21 O 0.234861 22 O 0.234855 23 O -0.430296 Electronic spatial extent (au): = 1907.2495 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.5447 Y= -0.0002 Z= -2.1888 Tot= 7.8558 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.9135 YY= -84.9161 ZZ= -71.2188 XY= 0.0012 XZ= 0.6977 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5641 YY= -3.5666 ZZ= 10.1307 XY= 0.0012 XZ= 0.6977 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.8502 YYY= 0.0003 ZZZ= 1.9170 XYY= 34.0938 XXY= 0.0012 XXZ= -12.5253 XZZ= -10.0856 YZZ= -0.0006 YYZ= -3.6053 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1321.7340 YYYY= -852.4453 ZZZZ= -358.9482 XXXY= 0.0059 XXXZ= 6.9809 YYYX= 0.0069 YYYZ= 0.0016 ZZZX= -24.0360 ZZZY= 0.0029 XXYY= -410.8690 XXZZ= -286.5393 YYZZ= -176.7512 XXYZ= -0.0011 YYXZ= 1.1145 ZZXY= -0.0004 N-N= 8.175168883977D+02 E-N=-3.051603126527D+03 KE= 6.036568317694D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 89.061 -0.001 119.089 1.946 -0.003 89.609 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 -0.000111144 -0.006181333 0.017661346 2 6 0.032419225 0.015111325 -0.002492165 3 6 -0.031668180 0.027550612 -0.021611691 4 6 -0.031672301 -0.027542506 -0.021636876 5 6 0.032452226 -0.015113025 -0.002495054 6 6 -0.000113970 0.006181969 0.017671358 7 1 -0.006994964 -0.010292118 -0.016666614 8 1 -0.003550541 -0.019175695 0.005909395 9 1 0.021937829 -0.006667730 -0.010069343 10 1 0.021935372 0.006673996 -0.010054696 11 1 -0.003556560 0.019167731 0.005910692 12 1 -0.006991328 0.010291802 -0.016668162 13 1 -0.003550475 0.005911252 0.024681976 14 1 -0.003532506 -0.005918467 0.024687271 15 6 0.046899276 0.040695944 0.022676413 16 6 -0.010197997 0.003595909 -0.000661505 17 6 -0.010206756 -0.003588335 -0.000637883 18 6 0.046898964 -0.040701672 0.022673703 19 1 0.011883787 -0.012070562 0.011739866 20 1 0.011888402 0.012065995 0.011736949 21 8 -0.034216356 -0.030714515 -0.021076883 22 8 -0.034216274 0.030718667 -0.021079329 23 8 -0.045735728 0.000000758 -0.020198767 ------------------------------------------------------------------- Cartesian Forces: Max 0.046899276 RMS 0.020654939 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045905972 RMS 0.008884404 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 --- -0.06061 0.00068 0.00317 0.00763 0.00796 Eigenvalues --- 0.00844 0.01176 0.01635 0.01676 0.01788 Eigenvalues --- 0.01842 0.02053 0.02426 0.02613 0.03155 Eigenvalues --- 0.03209 0.03343 0.03747 0.04271 0.04384 Eigenvalues --- 0.04578 0.04772 0.04789 0.05111 0.05266 Eigenvalues --- 0.05833 0.06919 0.06952 0.07521 0.08631 Eigenvalues --- 0.09106 0.10452 0.12339 0.13619 0.13834 Eigenvalues --- 0.14810 0.15474 0.17394 0.18622 0.23623 Eigenvalues --- 0.24829 0.25084 0.26056 0.26651 0.26657 Eigenvalues --- 0.27288 0.28684 0.29126 0.30350 0.32964 Eigenvalues --- 0.33577 0.33655 0.33709 0.33863 0.34029 Eigenvalues --- 0.34142 0.35629 0.36722 0.42033 0.43396 Eigenvalues --- 0.47644 0.84538 0.85902 Eigenvectors required to have negative eigenvalues: R6 R15 R22 R2 R1 1 0.53442 0.53436 -0.15834 0.14350 -0.13523 R13 D1 D53 D4 D54 1 -0.13521 -0.13085 0.13084 -0.12570 0.12570 RFO step: Lambda0=3.137155670D-03 Lambda=-3.67765462D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.838 Iteration 1 RMS(Cart)= 0.02676973 RMS(Int)= 0.00076140 Iteration 2 RMS(Cart)= 0.00081190 RMS(Int)= 0.00017196 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00017195 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63256 -0.00023 0.00000 -0.03404 -0.03401 2.59855 R2 2.64041 -0.01375 0.00000 -0.00176 -0.00170 2.63871 R3 2.07990 -0.02062 0.00000 -0.04450 -0.04450 2.03540 R4 2.81671 0.01017 0.00000 0.03517 0.03515 2.85185 R5 2.08318 -0.01996 0.00000 -0.04415 -0.04415 2.03903 R6 4.08588 -0.01161 0.00000 0.08766 0.08762 4.17351 R7 2.87800 0.00887 0.00000 0.04445 0.04456 2.92256 R8 2.12804 -0.02499 0.00000 -0.06513 -0.06513 2.06291 R9 2.12110 -0.02450 0.00000 -0.06349 -0.06354 2.05756 R10 2.81663 0.01018 0.00000 0.03522 0.03520 2.85182 R11 2.12803 -0.02498 0.00000 -0.06512 -0.06512 2.06291 R12 2.12108 -0.02449 0.00000 -0.06348 -0.06352 2.05755 R13 2.63252 -0.00023 0.00000 -0.03402 -0.03399 2.59853 R14 2.08316 -0.01995 0.00000 -0.04413 -0.04413 2.03902 R15 4.08652 -0.01162 0.00000 0.08753 0.08750 4.17402 R16 2.07990 -0.02062 0.00000 -0.04450 -0.04450 2.03540 R17 4.21702 0.00314 0.00000 0.02966 0.02969 4.24670 R18 4.21827 0.00314 0.00000 0.02960 0.02963 4.24790 R19 2.81418 -0.01110 0.00000 -0.01312 -0.01312 2.80106 R20 2.30655 -0.04590 0.00000 -0.04894 -0.04894 2.25761 R21 2.66254 -0.01055 0.00000 -0.02548 -0.02548 2.63706 R22 2.66172 -0.00403 0.00000 -0.05904 -0.05922 2.60250 R23 2.06534 -0.01883 0.00000 -0.04298 -0.04293 2.02240 R24 2.81413 -0.01111 0.00000 -0.01311 -0.01311 2.80102 R25 2.06531 -0.01882 0.00000 -0.04296 -0.04292 2.02239 R26 2.30656 -0.04591 0.00000 -0.04894 -0.04894 2.25761 R27 2.66257 -0.01055 0.00000 -0.02548 -0.02548 2.63709 A1 2.06323 0.00192 0.00000 0.00991 0.00986 2.07309 A2 2.10720 -0.00151 0.00000 -0.00721 -0.00736 2.09984 A3 2.10013 -0.00081 0.00000 -0.00695 -0.00709 2.09304 A4 2.09294 0.00149 0.00000 0.00887 0.00882 2.10176 A5 2.09392 0.00023 0.00000 -0.00532 -0.00536 2.08856 A6 1.68871 0.00189 0.00000 0.00481 0.00487 1.69359 A7 2.02904 -0.00241 0.00000 0.00115 0.00116 2.03020 A8 1.65531 -0.00112 0.00000 -0.02000 -0.02005 1.63526 A9 1.71116 0.00096 0.00000 0.00289 0.00297 1.71413 A10 1.98199 -0.00427 0.00000 -0.01172 -0.01173 1.97026 A11 1.87543 0.00066 0.00000 -0.00451 -0.00456 1.87087 A12 1.92132 0.00109 0.00000 0.00601 0.00608 1.92740 A13 1.90379 0.00202 0.00000 0.00166 0.00170 1.90548 A14 1.91889 0.00162 0.00000 0.00723 0.00710 1.92599 A15 1.85772 -0.00093 0.00000 0.00185 0.00186 1.85958 A16 1.98200 -0.00428 0.00000 -0.01174 -0.01175 1.97025 A17 1.90379 0.00201 0.00000 0.00165 0.00169 1.90548 A18 1.91891 0.00163 0.00000 0.00723 0.00710 1.92601 A19 1.87546 0.00066 0.00000 -0.00449 -0.00454 1.87092 A20 1.92128 0.00109 0.00000 0.00601 0.00607 1.92736 A21 1.85769 -0.00093 0.00000 0.00185 0.00186 1.85955 A22 2.09308 0.00148 0.00000 0.00885 0.00880 2.10188 A23 2.02907 -0.00241 0.00000 0.00113 0.00114 2.03021 A24 1.65506 -0.00112 0.00000 -0.01997 -0.02003 1.63503 A25 2.09392 0.00023 0.00000 -0.00532 -0.00536 2.08856 A26 1.68862 0.00189 0.00000 0.00483 0.00489 1.69351 A27 1.71108 0.00096 0.00000 0.00293 0.00300 1.71408 A28 2.06327 0.00192 0.00000 0.00990 0.00985 2.07312 A29 2.10012 -0.00081 0.00000 -0.00695 -0.00708 2.09303 A30 2.10718 -0.00151 0.00000 -0.00721 -0.00736 2.09982 A31 1.74451 -0.00008 0.00000 0.01401 0.01402 1.75853 A32 1.74406 -0.00008 0.00000 0.01403 0.01404 1.75810 A33 2.35202 -0.01820 0.00000 -0.04642 -0.04644 2.30559 A34 1.90266 -0.01254 0.00000 -0.03465 -0.03476 1.86790 A35 2.02846 0.03075 0.00000 0.08122 0.08119 2.10966 A36 1.74570 -0.00394 0.00000 -0.03748 -0.03745 1.70824 A37 1.87767 0.00076 0.00000 0.00231 0.00218 1.87985 A38 1.54679 0.00132 0.00000 -0.00747 -0.00746 1.53933 A39 1.86748 0.00384 0.00000 0.01568 0.01557 1.88305 A40 2.10322 -0.00481 0.00000 -0.00906 -0.00974 2.09348 A41 2.20168 0.00136 0.00000 0.01250 0.01241 2.21410 A42 1.87748 0.00077 0.00000 0.00235 0.00222 1.87969 A43 1.74569 -0.00394 0.00000 -0.03747 -0.03744 1.70825 A44 1.54669 0.00132 0.00000 -0.00746 -0.00745 1.53923 A45 1.86751 0.00384 0.00000 0.01568 0.01557 1.88308 A46 2.20172 0.00136 0.00000 0.01249 0.01240 2.21412 A47 2.10331 -0.00481 0.00000 -0.00908 -0.00976 2.09354 A48 2.35204 -0.01820 0.00000 -0.04641 -0.04643 2.30561 A49 1.90266 -0.01254 0.00000 -0.03466 -0.03476 1.86789 A50 2.02845 0.03075 0.00000 0.08122 0.08119 2.10964 A51 1.82547 0.00073 0.00000 0.00821 0.00829 1.83375 A52 1.82553 0.00074 0.00000 0.00820 0.00828 1.83381 A53 1.88441 0.01737 0.00000 0.03764 0.03759 1.92200 D1 0.58794 0.00299 0.00000 -0.00911 -0.00919 0.57876 D2 -2.95372 0.00047 0.00000 0.00450 0.00443 -2.94929 D3 -1.14987 0.00284 0.00000 0.00954 0.00954 -1.14032 D4 -2.72317 0.00024 0.00000 -0.03807 -0.03810 -2.76127 D5 0.01835 -0.00227 0.00000 -0.02446 -0.02449 -0.00613 D6 1.82221 0.00009 0.00000 -0.01942 -0.01937 1.80284 D7 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 D8 2.97282 -0.00281 0.00000 -0.02887 -0.02883 2.94399 D9 -2.97281 0.00281 0.00000 0.02889 0.02886 -2.94396 D10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D11 -0.56260 -0.00100 0.00000 0.01519 0.01507 -0.54753 D12 1.54443 -0.00068 0.00000 0.00682 0.00687 1.55130 D13 -2.72255 -0.00085 0.00000 0.00965 0.00971 -2.71284 D14 2.96469 0.00088 0.00000 0.00360 0.00342 2.96811 D15 -1.21146 0.00120 0.00000 -0.00478 -0.00478 -1.21624 D16 0.80475 0.00103 0.00000 -0.00194 -0.00194 0.80280 D17 1.19423 0.00083 0.00000 0.01052 0.01026 1.20449 D18 -2.98192 0.00115 0.00000 0.00215 0.00207 -2.97986 D19 -0.96572 0.00098 0.00000 0.00498 0.00490 -0.96081 D20 -0.94304 -0.00606 0.00000 -0.01643 -0.01636 -0.95940 D21 1.00400 -0.00323 0.00000 -0.01391 -0.01390 0.99010 D22 -3.05064 -0.00111 0.00000 -0.00288 -0.00299 -3.05363 D23 -3.05375 -0.00769 0.00000 -0.02252 -0.02241 -3.07616 D24 -1.10672 -0.00486 0.00000 -0.02000 -0.01994 -1.12665 D25 1.12183 -0.00274 0.00000 -0.00897 -0.00903 1.11280 D26 1.18026 -0.00516 0.00000 -0.02013 -0.02006 1.16020 D27 3.12729 -0.00233 0.00000 -0.01761 -0.01759 3.10970 D28 -0.92734 -0.00021 0.00000 -0.00658 -0.00668 -0.93403 D29 0.00044 0.00000 0.00000 -0.00003 -0.00003 0.00041 D30 2.09149 -0.00052 0.00000 -0.01218 -0.01212 2.07936 D31 -2.16079 0.00044 0.00000 -0.00491 -0.00483 -2.16562 D32 -2.09055 0.00052 0.00000 0.01213 0.01207 -2.07847 D33 0.00049 0.00000 0.00000 -0.00002 -0.00002 0.00048 D34 2.03140 0.00096 0.00000 0.00726 0.00728 2.03867 D35 2.16171 -0.00044 0.00000 0.00486 0.00478 2.16649 D36 -2.03043 -0.00096 0.00000 -0.00729 -0.00731 -2.03774 D37 0.00047 0.00000 0.00000 -0.00001 -0.00002 0.00046 D38 0.59007 -0.00062 0.00000 0.01386 0.01391 0.60398 D39 -1.60612 0.00291 0.00000 0.01944 0.01953 -1.58659 D40 2.61742 0.00019 0.00000 0.01261 0.01266 2.63007 D41 0.56189 0.00101 0.00000 -0.01514 -0.01502 0.54687 D42 -2.96495 -0.00088 0.00000 -0.00363 -0.00345 -2.96840 D43 -1.19470 -0.00082 0.00000 -0.01050 -0.01024 -1.20494 D44 -1.54517 0.00069 0.00000 -0.00677 -0.00683 -1.55200 D45 1.21117 -0.00120 0.00000 0.00474 0.00475 1.21592 D46 2.98142 -0.00114 0.00000 -0.00213 -0.00205 2.97937 D47 2.72184 0.00085 0.00000 -0.00961 -0.00967 2.71217 D48 -0.80500 -0.00103 0.00000 0.00190 0.00190 -0.80310 D49 0.96525 -0.00098 0.00000 -0.00497 -0.00490 0.96035 D50 1.60630 -0.00292 0.00000 -0.01943 -0.01952 1.58678 D51 -0.58989 0.00062 0.00000 -0.01383 -0.01388 -0.60377 D52 -2.61724 -0.00020 0.00000 -0.01261 -0.01265 -2.62989 D53 -0.58769 -0.00299 0.00000 0.00907 0.00915 -0.57854 D54 2.72336 -0.00024 0.00000 0.03805 0.03809 2.76144 D55 2.95349 -0.00047 0.00000 -0.00445 -0.00438 2.94911 D56 -0.01865 0.00228 0.00000 0.02453 0.02456 0.00591 D57 1.14979 -0.00284 0.00000 -0.00954 -0.00955 1.14024 D58 -1.82234 -0.00009 0.00000 0.01944 0.01938 -1.80296 D59 1.10677 0.00486 0.00000 0.01998 0.01992 1.12669 D60 3.05377 0.00769 0.00000 0.02252 0.02241 3.07618 D61 -1.12174 0.00274 0.00000 0.00896 0.00901 -1.11273 D62 -1.00402 0.00323 0.00000 0.01390 0.01389 -0.99013 D63 0.94298 0.00606 0.00000 0.01644 0.01637 0.95936 D64 3.05065 0.00111 0.00000 0.00287 0.00298 3.05364 D65 -3.12728 0.00233 0.00000 0.01758 0.01757 -3.10971 D66 -1.18027 0.00516 0.00000 0.02013 0.02005 -1.16022 D67 0.92740 0.00021 0.00000 0.00656 0.00666 0.93406 D68 -0.35156 0.00134 0.00000 -0.00250 -0.00229 -0.35385 D69 0.35117 -0.00134 0.00000 0.00249 0.00228 0.35346 D70 -1.20259 0.00144 0.00000 -0.00443 -0.00504 -1.20763 D71 3.12562 0.00098 0.00000 0.00315 0.00302 3.12865 D72 0.44410 -0.00046 0.00000 -0.03791 -0.03788 0.40622 D73 1.94917 -0.00105 0.00000 -0.02511 -0.02546 1.92371 D74 -0.00581 -0.00151 0.00000 -0.01752 -0.01740 -0.02320 D75 -2.68733 -0.00294 0.00000 -0.05859 -0.05830 -2.74563 D76 0.00933 0.00255 0.00000 0.02872 0.02914 0.03848 D77 -3.12421 0.00086 0.00000 0.01305 0.01223 -3.11199 D78 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D79 -1.86257 0.00250 0.00000 0.03466 0.03483 -1.82775 D80 1.77220 0.00301 0.00000 -0.00208 -0.00222 1.76999 D81 1.86270 -0.00251 0.00000 -0.03468 -0.03484 1.82786 D82 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00008 D83 -2.64831 0.00050 0.00000 -0.03676 -0.03707 -2.68537 D84 -1.77243 -0.00301 0.00000 0.00212 0.00226 -1.77018 D85 2.64815 -0.00051 0.00000 0.03678 0.03708 2.68523 D86 -0.00025 0.00000 0.00000 0.00003 0.00003 -0.00022 D87 -0.67702 -0.00031 0.00000 0.00280 0.00285 -0.67417 D88 -2.43682 0.00391 0.00000 0.05167 0.05132 -2.38550 D89 1.25847 0.00201 0.00000 0.00312 0.00293 1.26140 D90 1.20266 -0.00144 0.00000 0.00442 0.00502 1.20768 D91 -1.94913 0.00105 0.00000 0.02510 0.02545 -1.92368 D92 -3.12576 -0.00097 0.00000 -0.00312 -0.00299 -3.12876 D93 0.00563 0.00151 0.00000 0.01756 0.01744 0.02307 D94 -0.44393 0.00046 0.00000 0.03789 0.03786 -0.40607 D95 2.68747 0.00294 0.00000 0.05858 0.05829 2.74576 D96 0.67717 0.00032 0.00000 -0.00279 -0.00284 0.67433 D97 -1.25800 -0.00201 0.00000 -0.00315 -0.00296 -1.26096 D98 2.43690 -0.00391 0.00000 -0.05164 -0.05129 2.38561 D99 -0.00927 -0.00256 0.00000 -0.02873 -0.02916 -0.03843 D100 3.12425 -0.00086 0.00000 -0.01306 -0.01224 3.11201 Item Value Threshold Converged? Maximum Force 0.045906 0.000450 NO RMS Force 0.008884 0.000300 NO Maximum Displacement 0.150429 0.001800 NO RMS Displacement 0.026739 0.001200 NO Predicted change in Energy=-1.804203D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850108 0.698179 1.440212 2 6 0 -1.297244 1.360207 0.320985 3 6 0 -2.401420 0.773320 -0.523912 4 6 0 -2.401338 -0.773233 -0.524114 5 6 0 -1.297458 -1.360207 0.321079 6 6 0 -0.850221 -0.698166 1.440244 7 1 0 -0.340222 1.235434 2.222189 8 1 0 -1.140043 2.423922 0.231247 9 1 0 -3.347215 1.131791 -0.113235 10 1 0 -3.347291 -1.131911 -0.113980 11 1 0 -1.140270 -2.423923 0.231346 12 1 0 -0.340450 -1.235463 2.222268 13 1 0 -2.341873 -1.151776 -1.543269 14 1 0 -2.342459 1.152117 -1.543005 15 6 0 1.460623 1.143948 -0.243934 16 6 0 0.301082 0.688575 -1.047168 17 6 0 0.301135 -0.688608 -1.047217 18 6 0 1.460618 -1.143982 -0.243941 19 1 0 -0.115883 1.330539 -1.795079 20 1 0 -0.115935 -1.330570 -1.795061 21 8 0 1.869857 2.233491 0.025649 22 8 0 1.869854 -2.233518 0.025676 23 8 0 2.099503 -0.000010 0.236204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375093 0.000000 3 C 2.503996 1.509136 0.000000 4 C 2.903436 2.546523 1.546552 0.000000 5 C 2.385275 2.720415 2.546503 1.509119 0.000000 6 C 1.396345 2.385261 2.903343 2.504057 1.375082 7 H 1.077086 2.132144 3.464558 3.978080 3.356766 8 H 2.126934 1.079006 2.210390 3.518982 3.788467 9 H 2.972669 2.107867 1.091644 2.166245 3.255793 10 H 3.464198 3.256154 2.166246 1.091645 2.107892 11 H 3.360516 3.788445 3.518987 2.210382 1.079004 12 H 2.147169 3.356760 3.977978 3.464611 2.132123 13 H 3.814296 3.297993 2.179135 1.088810 2.147100 14 H 3.366415 2.147145 1.088812 2.179123 3.298273 15 C 2.893879 2.823426 3.889875 4.320744 3.767897 16 C 2.740874 2.208524 2.753996 3.116655 2.936825 17 C 3.071781 2.936739 3.116870 2.753935 2.208796 18 C 3.401379 3.767746 4.320852 3.889814 2.823648 19 H 3.377288 2.423680 2.673955 3.356264 3.621375 20 H 3.888679 3.621246 3.356428 2.673761 2.423824 21 O 3.428758 3.298542 4.547299 5.252213 4.799358 22 O 4.241927 4.799227 5.252323 4.547283 3.298757 23 O 3.261489 3.659955 4.629700 4.629636 3.660149 6 7 8 9 10 6 C 0.000000 7 H 2.147172 0.000000 8 H 3.360522 2.452768 0.000000 9 H 3.463672 3.808800 2.580675 0.000000 10 H 2.973064 4.483801 4.199414 2.263702 0.000000 11 H 2.126923 4.241984 4.847845 4.199100 2.580598 12 H 1.077087 2.470897 4.242006 4.483202 3.809183 13 H 3.366324 4.887132 4.168803 2.875828 1.747606 14 H 3.814459 4.265276 2.492240 1.747624 2.875515 15 C 3.401447 3.055026 2.937277 4.809630 5.320946 16 C 3.071770 3.376244 2.592800 3.791931 4.182778 17 C 2.741017 3.847375 3.660506 4.182897 3.791894 18 C 2.893995 3.871233 4.440628 5.320854 4.809680 19 H 3.888729 4.024652 2.519997 3.648234 4.396789 20 H 3.377323 4.772104 4.387588 4.396923 3.647898 21 O 4.241995 3.271905 3.022918 5.333937 6.209997 22 O 3.428865 4.662910 5.549187 6.209864 5.334008 23 O 3.261596 3.379752 4.046002 5.574031 5.574172 11 12 13 14 15 11 H 0.000000 12 H 2.452737 0.000000 13 H 2.492281 4.265204 0.000000 14 H 4.169129 4.887316 2.303894 0.000000 15 C 4.440747 3.871384 4.627915 4.018841 0.000000 16 C 3.660565 3.847427 3.258561 2.729291 1.482257 17 C 2.593008 3.376420 2.728751 3.259242 2.312561 18 C 2.937476 3.055225 4.018365 4.628502 2.287930 19 H 4.387681 4.772198 3.343700 2.247892 2.219513 20 H 2.520120 4.024721 2.247258 3.344350 3.318850 21 O 5.549296 4.663071 5.626741 4.623165 1.194677 22 O 3.023144 3.272089 4.622812 5.627331 3.412834 23 O 4.046172 3.379965 4.921272 4.921789 1.395472 16 17 18 19 20 16 C 0.000000 17 C 1.377183 0.000000 18 C 2.312567 1.482235 0.000000 19 H 1.070209 2.193206 3.318831 0.000000 20 H 2.193215 1.070202 2.219528 2.661109 0.000000 21 O 2.449237 3.485770 3.412841 2.841397 4.467761 22 O 3.485781 2.449230 1.194678 4.467751 2.841434 23 O 2.314198 2.314188 1.395487 3.287006 3.287034 21 22 23 21 O 0.000000 22 O 4.467009 0.000000 23 O 2.255128 2.255131 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 0.848201 -0.698175 1.436866 2 6 0 1.286033 -1.360199 0.313964 3 6 0 2.383151 -0.773303 -0.540073 4 6 0 2.383057 0.773249 -0.540271 5 6 0 1.286230 1.360216 0.314059 6 6 0 0.848306 0.698170 1.436899 7 1 0 0.344830 -1.235434 2.223050 8 1 0 1.128098 -2.423914 0.225532 9 1 0 3.332326 -1.131769 -0.137264 10 1 0 3.332381 1.131933 -0.138006 11 1 0 1.128296 2.423930 0.225636 12 1 0 0.345042 1.235463 2.223129 13 1 0 2.315130 1.151794 -1.558897 14 1 0 2.315732 -1.152100 -1.558640 15 6 0 -1.476432 -1.143956 -0.228036 16 6 0 -0.323603 -0.688575 -1.040870 17 6 0 -0.323665 0.688608 -1.040916 18 6 0 -1.476441 1.143974 -0.228039 19 1 0 0.087141 -1.330535 -1.792218 20 1 0 0.087176 1.330574 -1.792196 21 8 0 -1.883406 -2.233503 0.044935 22 8 0 -1.883431 2.233506 0.044968 23 8 0 -2.111310 -0.000003 0.257393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2472457 0.8766532 0.6611208 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.0247886371 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.01D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\HF\KK_endo_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000001 -0.003505 -0.000003 Ang= -0.40 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.608170053 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0021 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 -0.003189368 -0.002237180 0.005714467 2 6 0.010764987 0.002689800 -0.001906052 3 6 -0.007329500 0.006868697 -0.005417980 4 6 -0.007334930 -0.006868116 -0.005422084 5 6 0.010786615 -0.002688881 -0.001915863 6 6 -0.003194209 0.002236283 0.005718923 7 1 -0.000027590 -0.002025673 -0.003922552 8 1 -0.000931447 -0.003495786 0.002274548 9 1 0.003908351 -0.001389934 -0.001261018 10 1 0.003908528 0.001391777 -0.001256371 11 1 -0.000936680 0.003494017 0.002276579 12 1 -0.000026176 0.002025404 -0.003923228 13 1 -0.001030444 0.000291225 0.004912087 14 1 -0.001023052 -0.000291740 0.004912922 15 6 0.009369215 0.006010955 0.005368345 16 6 -0.002158292 0.001831482 -0.001929109 17 6 -0.002169991 -0.001829766 -0.001913719 18 6 0.009369730 -0.006010912 0.005366089 19 1 0.002247078 -0.002616884 0.002033643 20 1 0.002253018 0.002615195 0.002032562 21 8 -0.005291812 -0.001907982 -0.004777577 22 8 -0.005291415 0.001907950 -0.004777753 23 8 -0.012672619 0.000000066 -0.002186859 ------------------------------------------------------------------- Cartesian Forces: Max 0.012672619 RMS 0.004519392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008070353 RMS 0.001819424 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 --- -0.06053 0.00068 0.00317 0.00725 0.00796 Eigenvalues --- 0.00813 0.01176 0.01635 0.01676 0.01786 Eigenvalues --- 0.01842 0.02028 0.02425 0.02610 0.03108 Eigenvalues --- 0.03208 0.03342 0.03746 0.04270 0.04383 Eigenvalues --- 0.04576 0.04778 0.04784 0.05108 0.05263 Eigenvalues --- 0.05814 0.06918 0.06951 0.07522 0.08628 Eigenvalues --- 0.09096 0.10449 0.12333 0.13613 0.13825 Eigenvalues --- 0.14805 0.15469 0.17392 0.18647 0.23574 Eigenvalues --- 0.24779 0.25081 0.26054 0.26653 0.26734 Eigenvalues --- 0.27282 0.28684 0.29551 0.30387 0.33044 Eigenvalues --- 0.33573 0.33655 0.33707 0.34029 0.34063 Eigenvalues --- 0.34501 0.35625 0.36714 0.42030 0.43438 Eigenvalues --- 0.47654 0.84538 0.87089 Eigenvectors required to have negative eigenvalues: R6 R15 R22 R2 R1 1 -0.53453 -0.53447 0.15240 -0.14279 0.13209 R13 D1 D53 D4 D54 1 0.13207 0.13093 -0.13091 0.12713 -0.12712 RFO step: Lambda0=2.830074761D-04 Lambda=-4.42274027D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03055421 RMS(Int)= 0.00158028 Iteration 2 RMS(Cart)= 0.00162475 RMS(Int)= 0.00029405 Iteration 3 RMS(Cart)= 0.00000636 RMS(Int)= 0.00029402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59855 0.00084 0.00000 -0.00666 -0.00668 2.59187 R2 2.63871 -0.00338 0.00000 -0.00340 -0.00343 2.63528 R3 2.03540 -0.00387 0.00000 -0.00945 -0.00945 2.02595 R4 2.85185 0.00341 0.00000 0.01586 0.01578 2.86763 R5 2.03903 -0.00377 0.00000 -0.00970 -0.00970 2.02932 R6 4.17351 -0.00276 0.00000 0.02761 0.02770 4.20120 R7 2.92256 0.00381 0.00000 0.02413 0.02416 2.94672 R8 2.06291 -0.00432 0.00000 -0.01255 -0.01255 2.05036 R9 2.05756 -0.00436 0.00000 -0.01393 -0.01395 2.04361 R10 2.85182 0.00342 0.00000 0.01589 0.01581 2.86763 R11 2.06291 -0.00432 0.00000 -0.01256 -0.01256 2.05035 R12 2.05755 -0.00436 0.00000 -0.01393 -0.01395 2.04360 R13 2.59853 0.00084 0.00000 -0.00664 -0.00665 2.59188 R14 2.03902 -0.00377 0.00000 -0.00970 -0.00970 2.02933 R15 4.17402 -0.00277 0.00000 0.02713 0.02721 4.20123 R16 2.03540 -0.00387 0.00000 -0.00945 -0.00945 2.02595 R17 4.24670 0.00114 0.00000 0.07842 0.07843 4.32513 R18 4.24790 0.00114 0.00000 0.07805 0.07805 4.32595 R19 2.80106 -0.00150 0.00000 -0.00397 -0.00391 2.79715 R20 2.25761 -0.00463 0.00000 -0.00429 -0.00429 2.25333 R21 2.63706 -0.00136 0.00000 -0.00525 -0.00541 2.63165 R22 2.60250 0.00066 0.00000 -0.01244 -0.01224 2.59026 R23 2.02240 -0.00348 0.00000 -0.01034 -0.01037 2.01203 R24 2.80102 -0.00150 0.00000 -0.00393 -0.00387 2.79715 R25 2.02239 -0.00348 0.00000 -0.01033 -0.01036 2.01203 R26 2.25761 -0.00463 0.00000 -0.00429 -0.00429 2.25333 R27 2.63709 -0.00136 0.00000 -0.00528 -0.00545 2.63164 A1 2.07309 0.00061 0.00000 0.00218 0.00208 2.07517 A2 2.09984 -0.00058 0.00000 -0.00532 -0.00583 2.09401 A3 2.09304 -0.00029 0.00000 -0.00569 -0.00622 2.08682 A4 2.10176 0.00015 0.00000 -0.00328 -0.00325 2.09851 A5 2.08856 -0.00019 0.00000 -0.00944 -0.00958 2.07898 A6 1.69359 0.00089 0.00000 0.01274 0.01281 1.70639 A7 2.03020 -0.00031 0.00000 0.00569 0.00560 2.03580 A8 1.63526 -0.00034 0.00000 0.00146 0.00146 1.63673 A9 1.71413 0.00037 0.00000 0.00456 0.00456 1.71869 A10 1.97026 -0.00119 0.00000 -0.00692 -0.00697 1.96329 A11 1.87087 0.00013 0.00000 -0.00450 -0.00450 1.86637 A12 1.92740 0.00015 0.00000 0.00195 0.00184 1.92924 A13 1.90548 0.00040 0.00000 -0.00508 -0.00523 1.90025 A14 1.92599 0.00064 0.00000 0.01024 0.01044 1.93643 A15 1.85958 -0.00008 0.00000 0.00438 0.00437 1.86395 A16 1.97025 -0.00119 0.00000 -0.00693 -0.00698 1.96328 A17 1.90548 0.00040 0.00000 -0.00507 -0.00523 1.90025 A18 1.92601 0.00064 0.00000 0.01022 0.01043 1.93644 A19 1.87092 0.00013 0.00000 -0.00450 -0.00450 1.86642 A20 1.92736 0.00015 0.00000 0.00195 0.00185 1.92920 A21 1.85955 -0.00008 0.00000 0.00440 0.00439 1.86395 A22 2.10188 0.00015 0.00000 -0.00334 -0.00331 2.09857 A23 2.03021 -0.00031 0.00000 0.00566 0.00557 2.03578 A24 1.63503 -0.00034 0.00000 0.00159 0.00160 1.63663 A25 2.08856 -0.00019 0.00000 -0.00945 -0.00959 2.07897 A26 1.69351 0.00089 0.00000 0.01281 0.01288 1.70639 A27 1.71408 0.00037 0.00000 0.00463 0.00463 1.71871 A28 2.07312 0.00061 0.00000 0.00216 0.00206 2.07518 A29 2.09303 -0.00029 0.00000 -0.00569 -0.00621 2.08682 A30 2.09982 -0.00058 0.00000 -0.00532 -0.00583 2.09399 A31 1.75853 -0.00008 0.00000 -0.00287 -0.00292 1.75561 A32 1.75810 -0.00007 0.00000 -0.00272 -0.00278 1.75532 A33 2.30559 -0.00475 0.00000 -0.01332 -0.01270 2.29289 A34 1.86790 -0.00333 0.00000 -0.01479 -0.01609 1.85181 A35 2.10966 0.00807 0.00000 0.02801 0.02864 2.13830 A36 1.70824 -0.00187 0.00000 -0.05488 -0.05486 1.65338 A37 1.87985 0.00015 0.00000 -0.00058 -0.00068 1.87917 A38 1.53933 0.00071 0.00000 0.01474 0.01484 1.55417 A39 1.88305 0.00096 0.00000 0.00525 0.00446 1.88751 A40 2.09348 -0.00103 0.00000 0.00857 0.00876 2.10224 A41 2.21410 0.00035 0.00000 0.00232 0.00220 2.21630 A42 1.87969 0.00016 0.00000 -0.00045 -0.00055 1.87915 A43 1.70825 -0.00187 0.00000 -0.05486 -0.05484 1.65341 A44 1.53923 0.00071 0.00000 0.01480 0.01489 1.55413 A45 1.88308 0.00096 0.00000 0.00523 0.00445 1.88753 A46 2.21412 0.00035 0.00000 0.00228 0.00216 2.21629 A47 2.09354 -0.00103 0.00000 0.00851 0.00871 2.10225 A48 2.30561 -0.00475 0.00000 -0.01334 -0.01272 2.29289 A49 1.86789 -0.00333 0.00000 -0.01478 -0.01609 1.85181 A50 2.10964 0.00807 0.00000 0.02803 0.02866 2.13830 A51 1.83375 0.00003 0.00000 -0.01314 -0.01322 1.82053 A52 1.83381 0.00003 0.00000 -0.01322 -0.01331 1.82050 A53 1.92200 0.00468 0.00000 0.01438 0.01199 1.93399 D1 0.57876 0.00119 0.00000 0.01749 0.01751 0.59627 D2 -2.94929 0.00008 0.00000 -0.00205 -0.00193 -2.95123 D3 -1.14032 0.00102 0.00000 0.00868 0.00867 -1.13165 D4 -2.76127 -0.00029 0.00000 -0.03346 -0.03345 -2.79472 D5 -0.00613 -0.00140 0.00000 -0.05301 -0.05290 -0.05903 D6 1.80284 -0.00047 0.00000 -0.04228 -0.04229 1.76054 D7 0.00000 0.00000 0.00000 0.00006 0.00006 0.00006 D8 2.94399 -0.00151 0.00000 -0.05072 -0.05071 2.89327 D9 -2.94396 0.00151 0.00000 0.05078 0.05077 -2.89318 D10 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D11 -0.54753 -0.00060 0.00000 -0.01375 -0.01371 -0.56125 D12 1.55130 -0.00074 0.00000 -0.02726 -0.02728 1.52402 D13 -2.71284 -0.00068 0.00000 -0.02357 -0.02366 -2.73650 D14 2.96811 0.00045 0.00000 0.00832 0.00845 2.97656 D15 -1.21624 0.00032 0.00000 -0.00519 -0.00512 -1.22136 D16 0.80280 0.00038 0.00000 -0.00150 -0.00150 0.80131 D17 1.20449 0.00026 0.00000 0.00150 0.00161 1.20610 D18 -2.97986 0.00013 0.00000 -0.01200 -0.01196 -2.99182 D19 -0.96081 0.00019 0.00000 -0.00831 -0.00834 -0.96915 D20 -0.95940 -0.00148 0.00000 0.00818 0.00836 -0.95104 D21 0.99010 -0.00115 0.00000 -0.00816 -0.00812 0.98198 D22 -3.05363 -0.00047 0.00000 -0.00018 -0.00014 -3.05377 D23 -3.07616 -0.00171 0.00000 0.00934 0.00941 -3.06675 D24 -1.12665 -0.00137 0.00000 -0.00701 -0.00707 -1.13373 D25 1.11280 -0.00069 0.00000 0.00098 0.00091 1.11371 D26 1.16020 -0.00138 0.00000 0.00257 0.00272 1.16292 D27 3.10970 -0.00104 0.00000 -0.01377 -0.01377 3.09594 D28 -0.93403 -0.00036 0.00000 -0.00578 -0.00579 -0.93982 D29 0.00041 0.00000 0.00000 -0.00015 -0.00015 0.00026 D30 2.07936 -0.00032 0.00000 -0.01363 -0.01360 2.06576 D31 -2.16562 0.00019 0.00000 -0.00540 -0.00535 -2.17098 D32 -2.07847 0.00031 0.00000 0.01332 0.01330 -2.06518 D33 0.00048 0.00000 0.00000 -0.00016 -0.00016 0.00032 D34 2.03867 0.00051 0.00000 0.00807 0.00809 2.04677 D35 2.16649 -0.00019 0.00000 0.00511 0.00507 2.17156 D36 -2.03774 -0.00051 0.00000 -0.00836 -0.00839 -2.04613 D37 0.00046 0.00000 0.00000 -0.00014 -0.00014 0.00032 D38 0.60398 -0.00013 0.00000 0.01146 0.01143 0.61540 D39 -1.58659 0.00083 0.00000 0.01158 0.01149 -1.57509 D40 2.63007 0.00006 0.00000 0.00959 0.00950 2.63957 D41 0.54687 0.00060 0.00000 0.01402 0.01397 0.56085 D42 -2.96840 -0.00046 0.00000 -0.00835 -0.00848 -2.97688 D43 -1.20494 -0.00026 0.00000 -0.00140 -0.00151 -1.20645 D44 -1.55200 0.00074 0.00000 0.02752 0.02755 -1.52445 D45 1.21592 -0.00032 0.00000 0.00515 0.00509 1.22101 D46 2.97937 -0.00013 0.00000 0.01211 0.01207 2.99144 D47 2.71217 0.00068 0.00000 0.02381 0.02390 2.73607 D48 -0.80310 -0.00038 0.00000 0.00144 0.00144 -0.80166 D49 0.96035 -0.00019 0.00000 0.00840 0.00842 0.96878 D50 1.58678 -0.00083 0.00000 -0.01153 -0.01145 1.57533 D51 -0.60377 0.00013 0.00000 -0.01140 -0.01136 -0.61513 D52 -2.62989 -0.00006 0.00000 -0.00953 -0.00944 -2.63933 D53 -0.57854 -0.00119 0.00000 -0.01766 -0.01768 -0.59622 D54 2.76144 0.00029 0.00000 0.03336 0.03335 2.79479 D55 2.94911 -0.00008 0.00000 0.00220 0.00208 2.95119 D56 0.00591 0.00140 0.00000 0.05322 0.05311 0.05902 D57 1.14024 -0.00102 0.00000 -0.00865 -0.00864 1.13160 D58 -1.80296 0.00047 0.00000 0.04237 0.04238 -1.76058 D59 1.12669 0.00137 0.00000 0.00692 0.00699 1.13368 D60 3.07618 0.00171 0.00000 -0.00939 -0.00946 3.06672 D61 -1.11273 0.00069 0.00000 -0.00107 -0.00099 -1.11372 D62 -0.99013 0.00115 0.00000 0.00811 0.00806 -0.98207 D63 0.95936 0.00148 0.00000 -0.00820 -0.00839 0.95097 D64 3.05364 0.00047 0.00000 0.00012 0.00008 3.05372 D65 -3.10971 0.00104 0.00000 0.01369 0.01369 -3.09602 D66 -1.16022 0.00138 0.00000 -0.00261 -0.00276 -1.16298 D67 0.93406 0.00036 0.00000 0.00570 0.00571 0.93977 D68 -0.35385 0.00066 0.00000 0.01820 0.01816 -0.33569 D69 0.35346 -0.00067 0.00000 -0.01818 -0.01814 0.33532 D70 -1.20763 -0.00025 0.00000 -0.07425 -0.07399 -1.28162 D71 3.12865 0.00007 0.00000 -0.05302 -0.05291 3.07574 D72 0.40622 -0.00067 0.00000 -0.08765 -0.08774 0.31849 D73 1.92371 -0.00123 0.00000 -0.08509 -0.08456 1.83915 D74 -0.02320 -0.00091 0.00000 -0.06386 -0.06348 -0.08668 D75 -2.74563 -0.00165 0.00000 -0.09848 -0.09830 -2.84393 D76 0.03848 0.00163 0.00000 0.10654 0.10689 0.14537 D77 -3.11199 0.00070 0.00000 0.09692 0.09723 -3.01476 D78 0.00003 0.00000 0.00000 0.00003 0.00003 0.00006 D79 -1.82775 0.00165 0.00000 0.06003 0.06021 -1.76754 D80 1.76999 0.00125 0.00000 0.02054 0.02061 1.79060 D81 1.82786 -0.00165 0.00000 -0.06004 -0.06022 1.76763 D82 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00004 D83 -2.68537 -0.00040 0.00000 -0.03953 -0.03964 -2.72502 D84 -1.77018 -0.00125 0.00000 -0.02031 -0.02038 -1.79056 D85 2.68523 0.00040 0.00000 0.03969 0.03980 2.72503 D86 -0.00022 0.00000 0.00000 0.00020 0.00020 -0.00002 D87 -0.67417 -0.00013 0.00000 0.01212 0.01196 -0.66221 D88 -2.38550 0.00167 0.00000 0.06659 0.06647 -2.31904 D89 1.26140 0.00072 0.00000 0.02362 0.02350 1.28490 D90 1.20768 0.00025 0.00000 0.07417 0.07391 1.28159 D91 -1.92368 0.00122 0.00000 0.08502 0.08449 -1.83919 D92 -3.12876 -0.00007 0.00000 0.05309 0.05298 -3.07578 D93 0.02307 0.00091 0.00000 0.06393 0.06355 0.08662 D94 -0.40607 0.00067 0.00000 0.08750 0.08758 -0.31849 D95 2.74576 0.00165 0.00000 0.09834 0.09816 2.84392 D96 0.67433 0.00013 0.00000 -0.01211 -0.01195 0.66238 D97 -1.26096 -0.00072 0.00000 -0.02380 -0.02369 -1.28465 D98 2.38561 -0.00166 0.00000 -0.06651 -0.06639 2.31922 D99 -0.03843 -0.00163 0.00000 -0.10657 -0.10692 -0.14534 D100 3.11201 -0.00070 0.00000 -0.09694 -0.09724 3.01477 Item Value Threshold Converged? Maximum Force 0.008070 0.000450 NO RMS Force 0.001819 0.000300 NO Maximum Displacement 0.228014 0.001800 NO RMS Displacement 0.030517 0.001200 NO Predicted change in Energy=-2.474941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841773 0.697260 1.433769 2 6 0 -1.280281 1.360104 0.315947 3 6 0 -2.401479 0.779724 -0.525977 4 6 0 -2.401408 -0.779616 -0.526166 5 6 0 -1.280371 -1.360075 0.315915 6 6 0 -0.841853 -0.697271 1.433762 7 1 0 -0.298252 1.226224 2.191498 8 1 0 -1.119451 2.419122 0.239681 9 1 0 -3.333778 1.130653 -0.095979 10 1 0 -3.333808 -1.130740 -0.096553 11 1 0 -1.119619 -2.419106 0.239664 12 1 0 -0.298415 -1.226302 2.191505 13 1 0 -2.357116 -1.166154 -1.535183 14 1 0 -2.357543 1.166506 -1.534918 15 6 0 1.429387 1.146355 -0.221108 16 6 0 0.314335 0.685329 -1.078475 17 6 0 0.314345 -0.685378 -1.078452 18 6 0 1.429366 -1.146384 -0.221037 19 1 0 -0.092451 1.325852 -1.825394 20 1 0 -0.092453 -1.325920 -1.825348 21 8 0 1.838533 2.240290 0.019195 22 8 0 1.838482 -2.240314 0.019338 23 8 0 1.978843 -0.000003 0.347499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371560 0.000000 3 C 2.506010 1.517486 0.000000 4 C 2.907743 2.558219 1.559340 0.000000 5 C 2.382140 2.720179 2.558204 1.517485 0.000000 6 C 1.394531 2.382126 2.907667 2.506056 1.371564 7 H 1.072087 2.121319 3.465198 3.978990 3.342351 8 H 2.113708 1.073872 2.217533 3.530136 3.783389 9 H 2.956019 2.106936 1.085002 2.168755 3.254207 10 H 3.448725 3.254448 2.168759 1.085000 2.106972 11 H 3.348854 3.783393 3.530140 2.217523 1.073873 12 H 2.137637 3.342345 3.978910 3.465234 2.121313 13 H 3.818803 3.311833 2.192466 1.081429 2.150245 14 H 3.366133 2.150273 1.081431 2.192462 3.312022 15 C 2.845782 2.770635 3.860428 4.298537 3.730064 16 C 2.765519 2.223181 2.773051 3.134704 2.944671 17 C 3.091852 2.944686 3.134878 2.772944 2.223195 18 C 3.360874 3.730016 4.298634 3.860370 2.770678 19 H 3.402757 2.448970 2.705246 3.384121 3.634634 20 H 3.908527 3.634667 3.384333 2.705106 2.448944 21 O 3.400883 3.254196 4.517540 5.233962 4.772655 22 O 4.220630 4.772595 5.234049 4.517508 3.254231 23 O 3.101940 3.531682 4.534111 4.534059 3.531752 6 7 8 9 10 6 C 0.000000 7 H 2.137638 0.000000 8 H 3.348850 2.430424 0.000000 9 H 3.448348 3.802118 2.583808 0.000000 10 H 2.956282 4.472701 4.197374 2.261392 0.000000 11 H 2.113703 4.215772 4.838228 4.197135 2.583711 12 H 1.072087 2.452526 4.215783 4.472275 3.802361 13 H 3.366083 4.883702 4.187620 2.881059 1.739207 14 H 3.818906 4.257983 2.500224 1.739213 2.880855 15 C 3.360965 2.968464 2.885972 4.764834 5.280976 16 C 3.091875 3.370541 2.607549 3.804253 4.191805 17 C 2.765530 3.836935 3.664855 4.191900 3.804142 18 C 2.845786 3.799243 4.406989 5.280916 4.764826 19 H 3.908546 4.023394 2.552353 3.679019 4.419291 20 H 3.402735 4.763491 4.398228 4.419463 3.678752 21 O 4.220751 3.211398 2.971576 5.291253 6.174978 22 O 3.400849 4.615278 5.523428 6.174867 5.291235 23 O 3.102012 3.176338 3.932329 5.449679 5.449772 11 12 13 14 15 11 H 0.000000 12 H 2.430399 0.000000 13 H 2.500274 4.257942 0.000000 14 H 4.187865 4.883826 2.332660 0.000000 15 C 4.407070 3.799409 4.627321 4.008409 0.000000 16 C 3.664865 3.836999 3.282260 2.752963 1.480190 17 C 2.607585 3.370563 2.752536 3.282807 2.309460 18 C 2.886069 2.968497 4.008094 4.627788 2.292739 19 H 4.398210 4.763548 3.379797 2.289194 2.218546 20 H 2.552333 4.023364 2.288760 3.380410 3.316886 21 O 5.523518 4.615489 5.623471 4.601666 1.192409 22 O 2.971678 3.211364 4.601456 5.623944 3.419752 23 O 3.932449 3.176488 4.868773 4.869136 1.392607 16 17 18 19 20 16 C 0.000000 17 C 1.370707 0.000000 18 C 2.309473 1.480189 0.000000 19 H 1.064722 2.183678 3.316902 0.000000 20 H 2.183671 1.064722 2.218554 2.651772 0.000000 21 O 2.438434 3.476710 3.419750 2.822659 4.455211 22 O 3.476723 2.438434 1.192409 4.455230 2.822674 23 O 2.296447 2.296439 1.392604 3.281709 3.281706 21 22 23 21 O 0.000000 22 O 4.480604 0.000000 23 O 2.268565 2.268564 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 0.811774 -0.697222 1.434287 2 6 0 1.252830 -1.360080 0.317476 3 6 0 2.375933 -0.779701 -0.521906 4 6 0 2.375843 0.779639 -0.522124 5 6 0 1.252886 1.360099 0.317397 6 6 0 0.811836 0.697309 1.434256 7 1 0 0.266538 -1.226180 2.190787 8 1 0 1.092188 -2.419101 0.240863 9 1 0 3.307256 -1.130610 -0.089784 10 1 0 3.307259 1.130782 -0.090397 11 1 0 1.092295 2.419127 0.240762 12 1 0 0.266671 1.226346 2.190752 13 1 0 2.333840 1.166159 -1.531245 14 1 0 2.334295 -1.166501 -1.530938 15 6 0 -1.455612 -1.146376 -0.225741 16 6 0 -0.338620 -0.685350 -1.080579 17 6 0 -0.338647 0.685357 -1.080580 18 6 0 -1.455620 1.146363 -0.225710 19 1 0 0.069871 -1.325881 -1.826561 20 1 0 0.069840 1.325891 -1.826561 21 8 0 -1.865289 -2.240312 0.013650 22 8 0 -1.865295 2.240293 0.013714 23 8 0 -2.006374 -0.000014 0.341595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2378426 0.8969729 0.6733216 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.2139815145 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\HF\KK_endo_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000006 0.002122 -0.000003 Ang= 0.24 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610335330 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0019 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 -0.000568065 0.000124886 0.000558320 2 6 0.001171071 -0.000566650 -0.000680874 3 6 -0.000251606 0.000239607 0.000254689 4 6 -0.000250600 -0.000238629 0.000254871 5 6 0.001172474 0.000567689 -0.000678765 6 6 -0.000568985 -0.000126798 0.000556602 7 1 0.000024776 -0.000002544 0.000071845 8 1 -0.000103533 0.000126362 -0.000011139 9 1 0.000006204 -0.000081795 0.000054241 10 1 0.000006533 0.000082011 0.000056696 11 1 -0.000103170 -0.000126159 -0.000011803 12 1 0.000024963 0.000002340 0.000071845 13 1 -0.000282701 -0.000244158 -0.000091570 14 1 -0.000278387 0.000244343 -0.000090642 15 6 -0.000455591 0.001684907 0.000965048 16 6 -0.000425503 0.001086946 -0.000185462 17 6 -0.000431214 -0.001089099 -0.000185502 18 6 -0.000454635 -0.001682996 0.000960430 19 1 0.000258895 -0.000008749 -0.000521665 20 1 0.000261847 0.000007564 -0.000520577 21 8 -0.000025317 -0.000958646 -0.000717152 22 8 -0.000025376 0.000958452 -0.000716655 23 8 0.001297921 0.000001117 0.000607216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001684907 RMS 0.000573617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001032690 RMS 0.000214406 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 --- -0.05999 0.00068 0.00317 0.00755 0.00796 Eigenvalues --- 0.00986 0.01176 0.01634 0.01679 0.01787 Eigenvalues --- 0.01842 0.02059 0.02425 0.02607 0.03117 Eigenvalues --- 0.03206 0.03340 0.03744 0.04274 0.04382 Eigenvalues --- 0.04587 0.04778 0.04832 0.05102 0.05259 Eigenvalues --- 0.05825 0.06915 0.06958 0.07516 0.08625 Eigenvalues --- 0.09094 0.10446 0.12313 0.13569 0.13797 Eigenvalues --- 0.14778 0.15448 0.17387 0.18633 0.23581 Eigenvalues --- 0.24719 0.25071 0.26042 0.26616 0.26739 Eigenvalues --- 0.27233 0.28683 0.29549 0.30366 0.33106 Eigenvalues --- 0.33572 0.33655 0.33708 0.34028 0.34061 Eigenvalues --- 0.34563 0.35594 0.36700 0.42026 0.43426 Eigenvalues --- 0.47667 0.84531 0.87131 Eigenvectors required to have negative eigenvalues: R6 R15 R22 R2 R1 1 -0.53563 -0.53561 0.15044 -0.14384 0.13183 R13 D1 D53 D4 D54 1 0.13181 0.13126 -0.13126 0.12518 -0.12518 RFO step: Lambda0=1.041841038D-05 Lambda=-8.23959748D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00421612 RMS(Int)= 0.00001938 Iteration 2 RMS(Cart)= 0.00002008 RMS(Int)= 0.00000748 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59187 0.00031 0.00000 -0.00154 -0.00154 2.59034 R2 2.63528 0.00007 0.00000 0.00301 0.00301 2.63829 R3 2.02595 0.00006 0.00000 0.00033 0.00033 2.02628 R4 2.86763 0.00011 0.00000 0.00030 0.00029 2.86792 R5 2.02932 0.00011 0.00000 0.00042 0.00042 2.02974 R6 4.20120 -0.00011 0.00000 0.01277 0.01277 4.21397 R7 2.94672 0.00025 0.00000 0.00155 0.00156 2.94828 R8 2.05036 -0.00001 0.00000 0.00015 0.00015 2.05051 R9 2.04361 0.00023 0.00000 0.00072 0.00072 2.04433 R10 2.86763 0.00011 0.00000 0.00029 0.00027 2.86791 R11 2.05035 -0.00001 0.00000 0.00016 0.00016 2.05051 R12 2.04360 0.00023 0.00000 0.00072 0.00071 2.04432 R13 2.59188 0.00031 0.00000 -0.00155 -0.00155 2.59033 R14 2.02933 0.00011 0.00000 0.00041 0.00041 2.02974 R15 4.20123 -0.00011 0.00000 0.01281 0.01281 4.21404 R16 2.02595 0.00006 0.00000 0.00033 0.00033 2.02628 R17 4.32513 0.00017 0.00000 0.03369 0.03370 4.35883 R18 4.32595 0.00017 0.00000 0.03272 0.03273 4.35868 R19 2.79715 0.00045 0.00000 0.00132 0.00132 2.79848 R20 2.25333 -0.00103 0.00000 -0.00146 -0.00146 2.25187 R21 2.63165 0.00095 0.00000 0.00337 0.00337 2.63502 R22 2.59026 0.00087 0.00000 -0.00075 -0.00076 2.58951 R23 2.01203 0.00027 0.00000 0.00080 0.00080 2.01283 R24 2.79715 0.00045 0.00000 0.00132 0.00132 2.79847 R25 2.01203 0.00027 0.00000 0.00080 0.00080 2.01284 R26 2.25333 -0.00103 0.00000 -0.00146 -0.00146 2.25187 R27 2.63164 0.00096 0.00000 0.00338 0.00338 2.63502 A1 2.07517 -0.00003 0.00000 -0.00029 -0.00030 2.07487 A2 2.09401 0.00006 0.00000 0.00091 0.00092 2.09492 A3 2.08682 -0.00005 0.00000 -0.00119 -0.00119 2.08563 A4 2.09851 -0.00011 0.00000 -0.00185 -0.00185 2.09666 A5 2.07898 0.00004 0.00000 0.00104 0.00104 2.08002 A6 1.70639 0.00030 0.00000 0.00263 0.00263 1.70902 A7 2.03580 -0.00004 0.00000 -0.00067 -0.00068 2.03512 A8 1.63673 0.00004 0.00000 0.00242 0.00242 1.63914 A9 1.71869 -0.00004 0.00000 -0.00143 -0.00143 1.71725 A10 1.96329 -0.00002 0.00000 -0.00032 -0.00032 1.96297 A11 1.86637 0.00001 0.00000 -0.00170 -0.00170 1.86467 A12 1.92924 0.00001 0.00000 0.00183 0.00182 1.93105 A13 1.90025 0.00000 0.00000 -0.00181 -0.00182 1.89843 A14 1.93643 0.00003 0.00000 0.00249 0.00250 1.93894 A15 1.86395 -0.00003 0.00000 -0.00076 -0.00076 1.86319 A16 1.96328 -0.00002 0.00000 -0.00030 -0.00030 1.96298 A17 1.90025 0.00000 0.00000 -0.00182 -0.00182 1.89843 A18 1.93644 0.00003 0.00000 0.00248 0.00250 1.93894 A19 1.86642 0.00001 0.00000 -0.00177 -0.00177 1.86465 A20 1.92920 0.00001 0.00000 0.00187 0.00185 1.93106 A21 1.86395 -0.00003 0.00000 -0.00075 -0.00074 1.86320 A22 2.09857 -0.00011 0.00000 -0.00192 -0.00192 2.09665 A23 2.03578 -0.00004 0.00000 -0.00066 -0.00066 2.03512 A24 1.63663 0.00004 0.00000 0.00253 0.00252 1.63915 A25 2.07897 0.00003 0.00000 0.00107 0.00106 2.08003 A26 1.70639 0.00030 0.00000 0.00263 0.00263 1.70902 A27 1.71871 -0.00004 0.00000 -0.00145 -0.00145 1.71726 A28 2.07518 -0.00003 0.00000 -0.00031 -0.00032 2.07486 A29 2.08682 -0.00005 0.00000 -0.00119 -0.00119 2.08563 A30 2.09399 0.00006 0.00000 0.00094 0.00094 2.09493 A31 1.75561 0.00001 0.00000 -0.00380 -0.00380 1.75181 A32 1.75532 0.00001 0.00000 -0.00345 -0.00344 1.75188 A33 2.29289 -0.00016 0.00000 -0.00031 -0.00033 2.29255 A34 1.85181 0.00018 0.00000 0.00039 0.00038 1.85220 A35 2.13830 -0.00001 0.00000 0.00012 0.00010 2.13840 A36 1.65338 0.00000 0.00000 -0.00502 -0.00503 1.64835 A37 1.87917 -0.00007 0.00000 -0.00087 -0.00087 1.87830 A38 1.55417 0.00016 0.00000 0.00400 0.00401 1.55818 A39 1.88751 -0.00001 0.00000 0.00046 0.00046 1.88798 A40 2.10224 0.00004 0.00000 0.00094 0.00095 2.10318 A41 2.21630 -0.00008 0.00000 -0.00089 -0.00090 2.21540 A42 1.87915 -0.00007 0.00000 -0.00085 -0.00084 1.87830 A43 1.65341 0.00001 0.00000 -0.00509 -0.00510 1.64831 A44 1.55413 0.00016 0.00000 0.00405 0.00406 1.55818 A45 1.88753 -0.00001 0.00000 0.00045 0.00045 1.88798 A46 2.21629 -0.00008 0.00000 -0.00087 -0.00088 2.21540 A47 2.10225 0.00004 0.00000 0.00092 0.00093 2.10318 A48 2.29289 -0.00016 0.00000 -0.00031 -0.00033 2.29256 A49 1.85181 0.00018 0.00000 0.00040 0.00039 1.85220 A50 2.13830 -0.00001 0.00000 0.00012 0.00009 2.13839 A51 1.82053 -0.00011 0.00000 -0.00423 -0.00424 1.81629 A52 1.82050 -0.00011 0.00000 -0.00415 -0.00416 1.81634 A53 1.93399 -0.00030 0.00000 -0.00206 -0.00204 1.93195 D1 0.59627 0.00031 0.00000 0.00467 0.00466 0.60093 D2 -2.95123 -0.00004 0.00000 0.00042 0.00042 -2.95081 D3 -1.13165 0.00011 0.00000 0.00063 0.00063 -1.13102 D4 -2.79472 0.00022 0.00000 0.00192 0.00192 -2.79280 D5 -0.05903 -0.00013 0.00000 -0.00232 -0.00232 -0.06135 D6 1.76054 0.00001 0.00000 -0.00212 -0.00211 1.75843 D7 0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00002 D8 2.89327 -0.00007 0.00000 -0.00246 -0.00246 2.89082 D9 -2.89318 0.00007 0.00000 0.00235 0.00235 -2.89084 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 -0.56125 -0.00029 0.00000 -0.00412 -0.00411 -0.56536 D12 1.52402 -0.00030 0.00000 -0.00763 -0.00763 1.51639 D13 -2.73650 -0.00033 0.00000 -0.00855 -0.00855 -2.74505 D14 2.97656 0.00003 0.00000 -0.00037 -0.00037 2.97619 D15 -1.22136 0.00002 0.00000 -0.00389 -0.00389 -1.22525 D16 0.80131 -0.00001 0.00000 -0.00480 -0.00481 0.79649 D17 1.20610 0.00007 0.00000 0.00009 0.00009 1.20620 D18 -2.99182 0.00005 0.00000 -0.00342 -0.00342 -2.99524 D19 -0.96915 0.00003 0.00000 -0.00434 -0.00435 -0.97350 D20 -0.95104 -0.00006 0.00000 0.00106 0.00105 -0.94999 D21 0.98198 -0.00008 0.00000 -0.00050 -0.00049 0.98149 D22 -3.05377 -0.00012 0.00000 -0.00008 -0.00008 -3.05386 D23 -3.06675 0.00000 0.00000 0.00205 0.00203 -3.06471 D24 -1.13373 -0.00002 0.00000 0.00049 0.00049 -1.13324 D25 1.11371 -0.00006 0.00000 0.00091 0.00090 1.11460 D26 1.16292 0.00004 0.00000 0.00246 0.00246 1.16537 D27 3.09594 0.00002 0.00000 0.00091 0.00091 3.09685 D28 -0.93982 -0.00001 0.00000 0.00133 0.00132 -0.93850 D29 0.00026 0.00000 0.00000 -0.00034 -0.00034 -0.00008 D30 2.06576 -0.00001 0.00000 -0.00392 -0.00391 2.06185 D31 -2.17098 -0.00002 0.00000 -0.00448 -0.00447 -2.17545 D32 -2.06518 0.00001 0.00000 0.00316 0.00315 -2.06203 D33 0.00032 0.00000 0.00000 -0.00042 -0.00042 -0.00010 D34 2.04677 -0.00002 0.00000 -0.00098 -0.00098 2.04579 D35 2.17156 0.00002 0.00000 0.00374 0.00373 2.17529 D36 -2.04613 0.00002 0.00000 0.00016 0.00016 -2.04597 D37 0.00032 0.00000 0.00000 -0.00040 -0.00040 -0.00009 D38 0.61540 -0.00003 0.00000 0.00403 0.00403 0.61943 D39 -1.57509 -0.00004 0.00000 0.00126 0.00125 -1.57384 D40 2.63957 -0.00003 0.00000 0.00253 0.00252 2.64209 D41 0.56085 0.00029 0.00000 0.00464 0.00463 0.56548 D42 -2.97688 -0.00003 0.00000 0.00080 0.00080 -2.97608 D43 -1.20645 -0.00007 0.00000 0.00037 0.00037 -1.20608 D44 -1.52445 0.00030 0.00000 0.00819 0.00819 -1.51626 D45 1.22101 -0.00002 0.00000 0.00436 0.00436 1.22537 D46 2.99144 -0.00005 0.00000 0.00393 0.00393 2.99537 D47 2.73607 0.00033 0.00000 0.00910 0.00911 2.74518 D48 -0.80166 0.00001 0.00000 0.00527 0.00528 -0.79638 D49 0.96878 -0.00003 0.00000 0.00484 0.00485 0.97362 D50 1.57533 0.00004 0.00000 -0.00163 -0.00162 1.57371 D51 -0.61513 0.00003 0.00000 -0.00445 -0.00444 -0.61957 D52 -2.63933 0.00004 0.00000 -0.00289 -0.00288 -2.64221 D53 -0.59622 -0.00031 0.00000 -0.00473 -0.00473 -0.60095 D54 2.79479 -0.00022 0.00000 -0.00203 -0.00202 2.79277 D55 2.95119 0.00004 0.00000 -0.00040 -0.00039 2.95080 D56 0.05902 0.00013 0.00000 0.00231 0.00231 0.06133 D57 1.13160 -0.00011 0.00000 -0.00058 -0.00059 1.13101 D58 -1.76058 -0.00001 0.00000 0.00212 0.00212 -1.75846 D59 1.13368 0.00002 0.00000 -0.00036 -0.00036 1.13332 D60 3.06672 0.00000 0.00000 -0.00195 -0.00194 3.06478 D61 -1.11372 0.00006 0.00000 -0.00083 -0.00081 -1.11454 D62 -0.98207 0.00008 0.00000 0.00068 0.00067 -0.98140 D63 0.95097 0.00006 0.00000 -0.00091 -0.00090 0.95007 D64 3.05372 0.00012 0.00000 0.00021 0.00022 3.05393 D65 -3.09602 -0.00002 0.00000 -0.00074 -0.00075 -3.09677 D66 -1.16298 -0.00004 0.00000 -0.00233 -0.00233 -1.16530 D67 0.93977 0.00001 0.00000 -0.00121 -0.00120 0.93857 D68 -0.33569 0.00013 0.00000 0.00628 0.00627 -0.32942 D69 0.33532 -0.00013 0.00000 -0.00571 -0.00571 0.32961 D70 -1.28162 -0.00039 0.00000 -0.01572 -0.01572 -1.29734 D71 3.07574 -0.00031 0.00000 -0.01298 -0.01298 3.06276 D72 0.31849 -0.00019 0.00000 -0.01394 -0.01394 0.30455 D73 1.83915 0.00004 0.00000 -0.00404 -0.00404 1.83510 D74 -0.08668 0.00011 0.00000 -0.00130 -0.00130 -0.08798 D75 -2.84393 0.00023 0.00000 -0.00226 -0.00226 -2.84619 D76 0.14537 -0.00022 0.00000 0.00200 0.00200 0.14736 D77 -3.01476 0.00015 0.00000 0.01238 0.01239 -3.00237 D78 0.00006 0.00000 0.00000 -0.00011 -0.00011 -0.00005 D79 -1.76754 0.00002 0.00000 0.00576 0.00576 -1.76177 D80 1.79060 0.00012 0.00000 0.00419 0.00420 1.79479 D81 1.76763 -0.00003 0.00000 -0.00591 -0.00592 1.76171 D82 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D83 -2.72502 0.00010 0.00000 -0.00161 -0.00161 -2.72663 D84 -1.79056 -0.00012 0.00000 -0.00432 -0.00433 -1.79488 D85 2.72503 -0.00010 0.00000 0.00155 0.00155 2.72658 D86 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D87 -0.66221 0.00006 0.00000 0.00494 0.00492 -0.65728 D88 -2.31904 -0.00005 0.00000 0.00838 0.00837 -2.31067 D89 1.28490 0.00008 0.00000 0.00679 0.00677 1.29167 D90 1.28159 0.00039 0.00000 0.01579 0.01579 1.29738 D91 -1.83919 -0.00004 0.00000 0.00412 0.00412 -1.83507 D92 -3.07578 0.00031 0.00000 0.01304 0.01304 -3.06274 D93 0.08662 -0.00011 0.00000 0.00137 0.00137 0.08800 D94 -0.31849 0.00019 0.00000 0.01399 0.01399 -0.30450 D95 2.84392 -0.00023 0.00000 0.00232 0.00232 2.84623 D96 0.66238 -0.00006 0.00000 -0.00521 -0.00520 0.65719 D97 -1.28465 -0.00008 0.00000 -0.00714 -0.00712 -1.29178 D98 2.31922 0.00005 0.00000 -0.00870 -0.00869 2.31053 D99 -0.14534 0.00022 0.00000 -0.00202 -0.00202 -0.14737 D100 3.01477 -0.00015 0.00000 -0.01240 -0.01240 3.00237 Item Value Threshold Converged? Maximum Force 0.001033 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.016879 0.001800 NO RMS Displacement 0.004215 0.001200 NO Predicted change in Energy=-3.621262D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845666 0.698056 1.434010 2 6 0 -1.280617 1.360131 0.315340 3 6 0 -2.403537 0.780098 -0.524799 4 6 0 -2.403579 -0.780066 -0.524756 5 6 0 -1.280629 -1.360116 0.315319 6 6 0 -0.845661 -0.698069 1.433994 7 1 0 -0.302196 1.226023 2.192718 8 1 0 -1.119854 2.419310 0.238086 9 1 0 -3.334216 1.129316 -0.089727 10 1 0 -3.334234 -1.129214 -0.089573 11 1 0 -1.119863 -2.419292 0.238027 12 1 0 -0.302187 -1.226052 2.192689 13 1 0 -2.365556 -1.169415 -1.533354 14 1 0 -2.365406 1.169392 -1.533419 15 6 0 1.429964 1.147008 -0.218225 16 6 0 0.319984 0.685197 -1.082929 17 6 0 0.319956 -0.685111 -1.082994 18 6 0 1.429920 -1.147055 -0.218348 19 1 0 -0.083686 1.325263 -1.832530 20 1 0 -0.083768 -1.325097 -1.832635 21 8 0 1.843996 2.239785 0.015051 22 8 0 1.843919 -2.239871 0.014806 23 8 0 1.976157 -0.000063 0.356431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370748 0.000000 3 C 2.504122 1.517637 0.000000 4 C 2.906665 2.558759 1.560164 0.000000 5 C 2.382590 2.720247 2.558757 1.517630 0.000000 6 C 1.396125 2.382596 2.906687 2.504104 1.370743 7 H 1.072262 2.121283 3.464012 3.978048 3.342166 8 H 2.113796 1.074092 2.217397 3.530706 3.783633 9 H 2.949685 2.105855 1.085083 2.168196 3.252469 10 H 3.442846 3.252405 2.168200 1.085085 2.105837 11 H 3.350137 3.783630 3.530697 2.217392 1.074092 12 H 2.138493 3.342171 3.978071 3.463995 2.121283 13 H 3.821356 3.315624 2.195274 1.081807 2.151981 14 H 3.367106 2.151989 1.081812 2.195278 3.315567 15 C 2.847794 2.770804 3.863203 4.301584 3.730637 16 C 2.773786 2.229936 2.781741 3.142666 2.949638 17 C 3.099538 2.949608 3.142584 2.781778 2.229973 18 C 3.363482 3.730659 4.301537 3.863196 2.770788 19 H 3.412373 2.459106 2.718285 3.394788 3.641042 20 H 3.917220 3.640974 3.394644 2.718296 2.459148 21 O 3.409495 3.259934 4.523677 5.239540 4.776267 22 O 4.228407 4.776302 5.239491 4.523649 3.259919 23 O 3.100199 3.529645 4.535078 4.535084 3.529602 6 7 8 9 10 6 C 0.000000 7 H 2.138492 0.000000 8 H 3.350140 2.431684 0.000000 9 H 3.442959 3.796320 2.583591 0.000000 10 H 2.949600 4.466458 4.195577 2.258530 0.000000 11 H 2.113796 4.216363 4.838603 4.195641 2.583614 12 H 1.072263 2.452075 4.216363 4.466585 3.796236 13 H 3.367106 4.886633 4.191506 2.882105 1.739097 14 H 3.821332 4.259593 2.500385 1.739093 2.882171 15 C 3.363422 2.969725 2.885922 4.765945 5.281602 16 C 3.099526 3.377790 2.612540 3.812725 4.199066 17 C 2.773817 3.843149 3.668206 4.199012 3.812771 18 C 2.847823 3.800653 4.407793 5.281610 4.765928 19 H 3.917227 4.032396 2.560866 3.693467 4.430398 20 H 3.412406 4.770681 4.402493 4.430269 3.693531 21 O 4.228314 3.221194 2.977647 5.296980 6.178606 22 O 3.409559 4.621854 5.526462 6.178627 5.296955 23 O 3.100163 3.172716 3.930987 5.447441 5.447399 11 12 13 14 15 11 H 0.000000 12 H 2.431691 0.000000 13 H 2.500346 4.259588 0.000000 14 H 4.191426 4.886604 2.338807 0.000000 15 C 4.407752 3.800561 4.636954 4.016848 0.000000 16 C 3.668233 3.843129 3.294631 2.765630 1.480891 17 C 2.612577 3.377836 2.765745 3.294425 2.310109 18 C 2.885872 2.969770 4.016886 4.636792 2.294063 19 H 4.402563 4.770675 3.394091 2.306515 2.220111 20 H 2.560937 4.032462 2.306591 3.393800 3.317982 21 O 5.526407 4.621713 5.633873 4.611135 1.191639 22 O 2.977587 3.221300 4.611112 5.633693 3.420031 23 O 3.930907 3.172655 4.877411 4.877328 1.394392 16 17 18 19 20 16 C 0.000000 17 C 1.370308 0.000000 18 C 2.310109 1.480887 0.000000 19 H 1.065146 2.183194 3.317973 0.000000 20 H 2.183198 1.065146 2.220107 2.650360 0.000000 21 O 2.438220 3.476121 3.420032 2.822387 4.454055 22 O 3.476122 2.438218 1.191639 4.454043 2.822380 23 O 2.298749 2.298747 1.394395 3.284966 3.284969 21 22 23 21 O 0.000000 22 O 4.479656 0.000000 23 O 2.269565 2.269567 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 0.817822 -0.698119 1.433674 2 6 0 1.254113 -1.360137 0.315492 3 6 0 2.378026 -0.780052 -0.523282 4 6 0 2.378051 0.780112 -0.523166 5 6 0 1.254094 1.360110 0.315597 6 6 0 0.817801 0.698006 1.433723 7 1 0 0.273455 -1.226127 2.191709 8 1 0 1.093454 -2.419315 0.237997 9 1 0 3.308190 -1.129280 -0.087117 10 1 0 3.308183 1.129250 -0.086858 11 1 0 1.093408 2.419288 0.238163 12 1 0 0.273418 1.225947 2.191794 13 1 0 2.341225 1.169507 -1.531790 14 1 0 2.341102 -1.169300 -1.531964 15 6 0 -1.455832 -1.147020 -0.221292 16 6 0 -0.344829 -0.685156 -1.084652 17 6 0 -0.344816 0.685152 -1.084653 18 6 0 -1.455815 1.147043 -0.221309 19 1 0 0.059742 -1.325183 -1.833802 20 1 0 0.059793 1.325177 -1.833783 21 8 0 -1.870130 -2.239813 0.011439 22 8 0 -1.870104 2.239844 0.011403 23 8 0 -2.002723 0.000018 0.352766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2368584 0.8947299 0.6723274 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6612063818 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\HF\KK_endo_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000741 0.000002 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610367505 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0019 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 0.000075433 -0.000097788 0.000180893 2 6 0.000067083 0.000063985 -0.000108067 3 6 -0.000090207 0.000071743 -0.000068101 4 6 -0.000091012 -0.000070237 -0.000066206 5 6 0.000067940 -0.000065834 -0.000108506 6 6 0.000076660 0.000098452 0.000182617 7 1 -0.000044649 -0.000022071 -0.000026826 8 1 -0.000014124 -0.000045985 0.000016519 9 1 0.000058819 -0.000023562 -0.000035689 10 1 0.000059038 0.000024386 -0.000037535 11 1 -0.000013530 0.000045883 0.000016779 12 1 -0.000044060 0.000022560 -0.000027313 13 1 -0.000015265 0.000065455 0.000072720 14 1 -0.000014889 -0.000066366 0.000075729 15 6 0.000108357 -0.000284325 -0.000181892 16 6 -0.000085514 0.000072286 0.000104706 17 6 -0.000086552 -0.000073758 0.000105306 18 6 0.000108388 0.000284013 -0.000180716 19 1 0.000099697 -0.000030739 -0.000005308 20 1 0.000099927 0.000031502 -0.000005808 21 8 -0.000036995 0.000151348 0.000118650 22 8 -0.000037114 -0.000150916 0.000118733 23 8 -0.000247431 -0.000000033 -0.000140686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284325 RMS 0.000100268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154701 RMS 0.000040539 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 --- -0.05948 0.00068 0.00317 0.00649 0.00796 Eigenvalues --- 0.01026 0.01176 0.01634 0.01682 0.01787 Eigenvalues --- 0.01842 0.02072 0.02424 0.02607 0.03103 Eigenvalues --- 0.03206 0.03340 0.03743 0.04276 0.04382 Eigenvalues --- 0.04602 0.04777 0.04907 0.05101 0.05258 Eigenvalues --- 0.05828 0.06915 0.06954 0.07511 0.08625 Eigenvalues --- 0.09090 0.10443 0.12311 0.13565 0.13795 Eigenvalues --- 0.14779 0.15448 0.17387 0.18633 0.23578 Eigenvalues --- 0.24723 0.25071 0.26041 0.26616 0.26741 Eigenvalues --- 0.27251 0.28683 0.29549 0.30370 0.33147 Eigenvalues --- 0.33572 0.33655 0.33707 0.34028 0.34061 Eigenvalues --- 0.34601 0.35592 0.36700 0.42025 0.43443 Eigenvalues --- 0.47676 0.84530 0.87150 Eigenvectors required to have negative eigenvalues: R6 R15 R22 R2 D53 1 0.53522 0.53517 -0.15000 0.14315 0.13243 D1 R1 R13 D54 D4 1 -0.13242 -0.13115 -0.13112 0.12551 -0.12548 RFO step: Lambda0=2.159013657D-07 Lambda=-1.79557397D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057290 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59034 0.00015 0.00000 0.00005 0.00005 2.59039 R2 2.63829 -0.00009 0.00000 0.00009 0.00009 2.63839 R3 2.02628 -0.00005 0.00000 -0.00016 -0.00016 2.02613 R4 2.86792 0.00005 0.00000 0.00010 0.00010 2.86801 R5 2.02974 -0.00005 0.00000 -0.00014 -0.00014 2.02960 R6 4.21397 -0.00001 0.00000 0.00166 0.00166 4.21563 R7 2.94828 -0.00002 0.00000 0.00004 0.00004 2.94833 R8 2.05051 -0.00007 0.00000 -0.00022 -0.00022 2.05029 R9 2.04433 -0.00009 0.00000 -0.00032 -0.00032 2.04401 R10 2.86791 0.00005 0.00000 0.00011 0.00011 2.86801 R11 2.05051 -0.00007 0.00000 -0.00022 -0.00022 2.05029 R12 2.04432 -0.00008 0.00000 -0.00031 -0.00031 2.04401 R13 2.59033 0.00015 0.00000 0.00006 0.00006 2.59039 R14 2.02974 -0.00005 0.00000 -0.00014 -0.00014 2.02960 R15 4.21404 -0.00001 0.00000 0.00157 0.00157 4.21561 R16 2.02628 -0.00005 0.00000 -0.00016 -0.00016 2.02613 R17 4.35883 0.00000 0.00000 0.00213 0.00213 4.36096 R18 4.35868 0.00000 0.00000 0.00213 0.00213 4.36081 R19 2.79848 -0.00013 0.00000 -0.00029 -0.00029 2.79819 R20 2.25187 0.00015 0.00000 0.00024 0.00024 2.25211 R21 2.63502 -0.00015 0.00000 -0.00054 -0.00054 2.63448 R22 2.58951 -0.00001 0.00000 -0.00023 -0.00023 2.58927 R23 2.01283 -0.00006 0.00000 -0.00015 -0.00015 2.01269 R24 2.79847 -0.00013 0.00000 -0.00028 -0.00028 2.79819 R25 2.01284 -0.00006 0.00000 -0.00015 -0.00014 2.01269 R26 2.25187 0.00015 0.00000 0.00024 0.00024 2.25211 R27 2.63502 -0.00015 0.00000 -0.00055 -0.00055 2.63447 A1 2.07487 -0.00002 0.00000 0.00001 0.00001 2.07488 A2 2.09492 0.00001 0.00000 -0.00002 -0.00002 2.09491 A3 2.08563 0.00001 0.00000 0.00006 0.00006 2.08569 A4 2.09666 0.00001 0.00000 0.00010 0.00010 2.09676 A5 2.08002 -0.00002 0.00000 -0.00006 -0.00006 2.07996 A6 1.70902 0.00004 0.00000 0.00002 0.00002 1.70905 A7 2.03512 0.00000 0.00000 0.00008 0.00008 2.03519 A8 1.63914 -0.00003 0.00000 -0.00020 -0.00020 1.63895 A9 1.71725 0.00000 0.00000 -0.00011 -0.00011 1.71715 A10 1.96297 0.00000 0.00000 0.00002 0.00002 1.96299 A11 1.86467 0.00000 0.00000 -0.00001 -0.00001 1.86466 A12 1.93105 0.00002 0.00000 0.00020 0.00020 1.93126 A13 1.89843 0.00000 0.00000 -0.00001 -0.00001 1.89841 A14 1.93894 -0.00001 0.00000 -0.00020 -0.00020 1.93873 A15 1.86319 0.00000 0.00000 0.00001 0.00001 1.86320 A16 1.96298 -0.00001 0.00000 0.00001 0.00001 1.96299 A17 1.89843 0.00000 0.00000 -0.00002 -0.00002 1.89841 A18 1.93894 -0.00001 0.00000 -0.00020 -0.00020 1.93873 A19 1.86465 0.00000 0.00000 0.00000 0.00000 1.86465 A20 1.93106 0.00002 0.00000 0.00021 0.00021 1.93126 A21 1.86320 0.00000 0.00000 0.00000 0.00000 1.86320 A22 2.09665 0.00001 0.00000 0.00010 0.00010 2.09675 A23 2.03512 0.00000 0.00000 0.00008 0.00008 2.03520 A24 1.63915 -0.00003 0.00000 -0.00018 -0.00018 1.63897 A25 2.08003 -0.00002 0.00000 -0.00007 -0.00007 2.07996 A26 1.70902 0.00004 0.00000 0.00003 0.00003 1.70905 A27 1.71726 0.00000 0.00000 -0.00011 -0.00011 1.71714 A28 2.07486 -0.00002 0.00000 0.00001 0.00001 2.07488 A29 2.08563 0.00001 0.00000 0.00005 0.00005 2.08569 A30 2.09493 0.00001 0.00000 -0.00002 -0.00002 2.09491 A31 1.75181 0.00001 0.00000 0.00031 0.00031 1.75213 A32 1.75188 0.00001 0.00000 0.00031 0.00031 1.75219 A33 2.29255 0.00001 0.00000 -0.00003 -0.00003 2.29253 A34 1.85220 -0.00004 0.00000 -0.00009 -0.00009 1.85211 A35 2.13840 0.00004 0.00000 0.00010 0.00010 2.13850 A36 1.64835 -0.00002 0.00000 -0.00076 -0.00076 1.64759 A37 1.87830 0.00000 0.00000 -0.00008 -0.00008 1.87823 A38 1.55818 0.00003 0.00000 0.00062 0.00062 1.55880 A39 1.88798 -0.00001 0.00000 -0.00001 -0.00001 1.88797 A40 2.10318 0.00000 0.00000 -0.00008 -0.00008 2.10311 A41 2.21540 0.00000 0.00000 0.00011 0.00011 2.21551 A42 1.87830 0.00000 0.00000 -0.00006 -0.00006 1.87824 A43 1.64831 -0.00002 0.00000 -0.00075 -0.00075 1.64756 A44 1.55818 0.00003 0.00000 0.00064 0.00064 1.55882 A45 1.88798 -0.00001 0.00000 -0.00001 -0.00001 1.88797 A46 2.21540 0.00000 0.00000 0.00009 0.00009 2.21550 A47 2.10318 0.00000 0.00000 -0.00007 -0.00007 2.10311 A48 2.29256 0.00001 0.00000 -0.00003 -0.00003 2.29253 A49 1.85220 -0.00004 0.00000 -0.00009 -0.00009 1.85211 A50 2.13839 0.00004 0.00000 0.00011 0.00011 2.13850 A51 1.81629 -0.00002 0.00000 -0.00085 -0.00085 1.81544 A52 1.81634 -0.00002 0.00000 -0.00088 -0.00088 1.81546 A53 1.93195 0.00009 0.00000 0.00030 0.00030 1.93224 D1 0.60093 0.00001 0.00000 -0.00024 -0.00024 0.60069 D2 -2.95081 0.00000 0.00000 0.00008 0.00008 -2.95073 D3 -1.13102 0.00002 0.00000 -0.00005 -0.00005 -1.13107 D4 -2.79280 0.00002 0.00000 0.00001 0.00001 -2.79279 D5 -0.06135 0.00000 0.00000 0.00033 0.00033 -0.06102 D6 1.75843 0.00002 0.00000 0.00020 0.00020 1.75863 D7 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D8 2.89082 0.00000 0.00000 0.00023 0.00023 2.89105 D9 -2.89084 0.00000 0.00000 -0.00023 -0.00023 -2.89107 D10 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 -0.56536 -0.00002 0.00000 0.00021 0.00021 -0.56514 D12 1.51639 -0.00002 0.00000 0.00020 0.00020 1.51659 D13 -2.74505 -0.00001 0.00000 0.00031 0.00031 -2.74474 D14 2.97619 0.00000 0.00000 -0.00007 -0.00007 2.97612 D15 -1.22525 0.00000 0.00000 -0.00008 -0.00008 -1.22533 D16 0.79649 0.00001 0.00000 0.00003 0.00003 0.79652 D17 1.20620 0.00001 0.00000 0.00014 0.00014 1.20634 D18 -2.99524 0.00001 0.00000 0.00013 0.00013 -2.99511 D19 -0.97350 0.00002 0.00000 0.00024 0.00024 -0.97326 D20 -0.94999 0.00001 0.00000 0.00028 0.00028 -0.94971 D21 0.98149 0.00000 0.00000 -0.00002 -0.00002 0.98146 D22 -3.05386 0.00001 0.00000 0.00033 0.00033 -3.05353 D23 -3.06471 0.00000 0.00000 0.00021 0.00021 -3.06450 D24 -1.13324 -0.00002 0.00000 -0.00009 -0.00009 -1.13333 D25 1.11460 0.00000 0.00000 0.00026 0.00026 1.11486 D26 1.16537 0.00001 0.00000 0.00019 0.00019 1.16556 D27 3.09685 -0.00001 0.00000 -0.00011 -0.00011 3.09674 D28 -0.93850 0.00000 0.00000 0.00024 0.00024 -0.93826 D29 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D30 2.06185 0.00000 0.00000 0.00001 0.00001 2.06186 D31 -2.17545 -0.00001 0.00000 -0.00012 -0.00012 -2.17557 D32 -2.06203 0.00000 0.00000 0.00003 0.00003 -2.06200 D33 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D34 2.04579 -0.00001 0.00000 -0.00010 -0.00010 2.04568 D35 2.17529 0.00001 0.00000 0.00014 0.00014 2.17543 D36 -2.04597 0.00001 0.00000 0.00014 0.00014 -2.04583 D37 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00007 D38 0.61943 -0.00001 0.00000 0.00006 0.00006 0.61949 D39 -1.57384 -0.00001 0.00000 0.00004 0.00004 -1.57381 D40 2.64209 0.00000 0.00000 0.00016 0.00016 2.64225 D41 0.56548 0.00002 0.00000 -0.00023 -0.00023 0.56525 D42 -2.97608 0.00000 0.00000 0.00004 0.00004 -2.97604 D43 -1.20608 -0.00001 0.00000 -0.00018 -0.00018 -1.20625 D44 -1.51626 0.00002 0.00000 -0.00022 -0.00022 -1.51648 D45 1.22537 0.00000 0.00000 0.00005 0.00005 1.22542 D46 2.99537 -0.00001 0.00000 -0.00016 -0.00016 2.99521 D47 2.74518 0.00001 0.00000 -0.00033 -0.00033 2.74485 D48 -0.79638 -0.00001 0.00000 -0.00006 -0.00006 -0.79644 D49 0.97362 -0.00002 0.00000 -0.00027 -0.00027 0.97335 D50 1.57371 0.00001 0.00000 0.00002 0.00002 1.57373 D51 -0.61957 0.00001 0.00000 -0.00001 -0.00001 -0.61957 D52 -2.64221 0.00000 0.00000 -0.00012 -0.00012 -2.64233 D53 -0.60095 -0.00001 0.00000 0.00024 0.00024 -0.60071 D54 2.79277 -0.00001 0.00000 0.00000 0.00000 2.79277 D55 2.95080 0.00000 0.00000 -0.00007 -0.00007 2.95073 D56 0.06133 0.00000 0.00000 -0.00031 -0.00031 0.06103 D57 1.13101 -0.00002 0.00000 0.00006 0.00006 1.13108 D58 -1.75846 -0.00002 0.00000 -0.00017 -0.00017 -1.75863 D59 1.13332 0.00002 0.00000 0.00005 0.00005 1.13337 D60 3.06478 0.00000 0.00000 -0.00025 -0.00025 3.06453 D61 -1.11454 0.00000 0.00000 -0.00029 -0.00029 -1.11483 D62 -0.98140 0.00000 0.00000 -0.00002 -0.00002 -0.98141 D63 0.95007 -0.00001 0.00000 -0.00031 -0.00031 0.94975 D64 3.05393 -0.00001 0.00000 -0.00036 -0.00036 3.05358 D65 -3.09677 0.00001 0.00000 0.00008 0.00008 -3.09669 D66 -1.16530 -0.00001 0.00000 -0.00022 -0.00022 -1.16552 D67 0.93857 0.00000 0.00000 -0.00026 -0.00026 0.93830 D68 -0.32942 -0.00001 0.00000 -0.00013 -0.00013 -0.32955 D69 0.32961 0.00001 0.00000 0.00007 0.00007 0.32968 D70 -1.29734 0.00005 0.00000 0.00177 0.00177 -1.29558 D71 3.06276 0.00006 0.00000 0.00214 0.00214 3.06489 D72 0.30455 0.00007 0.00000 0.00204 0.00204 0.30659 D73 1.83510 -0.00003 0.00000 -0.00003 -0.00003 1.83507 D74 -0.08798 -0.00002 0.00000 0.00034 0.00034 -0.08764 D75 -2.84619 -0.00001 0.00000 0.00024 0.00024 -2.84595 D76 0.14736 0.00004 0.00000 -0.00054 -0.00054 0.14682 D77 -3.00237 -0.00003 0.00000 -0.00215 -0.00215 -3.00452 D78 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D79 -1.76177 0.00003 0.00000 0.00089 0.00089 -1.76089 D80 1.79479 0.00004 0.00000 0.00088 0.00088 1.79567 D81 1.76171 -0.00003 0.00000 -0.00086 -0.00086 1.76085 D82 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D83 -2.72663 0.00001 0.00000 0.00000 0.00000 -2.72663 D84 -1.79488 -0.00004 0.00000 -0.00081 -0.00081 -1.79569 D85 2.72658 -0.00001 0.00000 0.00006 0.00006 2.72664 D86 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D87 -0.65728 -0.00001 0.00000 0.00016 0.00016 -0.65712 D88 -2.31067 0.00000 0.00000 0.00068 0.00068 -2.30999 D89 1.29167 0.00001 0.00000 0.00060 0.00060 1.29227 D90 1.29738 -0.00005 0.00000 -0.00181 -0.00181 1.29557 D91 -1.83507 0.00003 0.00000 0.00000 0.00000 -1.83508 D92 -3.06274 -0.00006 0.00000 -0.00215 -0.00215 -3.06489 D93 0.08800 0.00002 0.00000 -0.00035 -0.00035 0.08765 D94 -0.30450 -0.00007 0.00000 -0.00210 -0.00210 -0.30660 D95 2.84623 0.00001 0.00000 -0.00030 -0.00030 2.84594 D96 0.65719 0.00001 0.00000 -0.00013 -0.00013 0.65705 D97 -1.29178 -0.00001 0.00000 -0.00060 -0.00060 -1.29237 D98 2.31053 0.00000 0.00000 -0.00063 -0.00063 2.30990 D99 -0.14737 -0.00004 0.00000 0.00055 0.00055 -0.14682 D100 3.00237 0.00003 0.00000 0.00215 0.00215 3.00452 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.003065 0.001800 NO RMS Displacement 0.000573 0.001200 YES Predicted change in Energy=-7.898368D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845267 0.698075 1.434067 2 6 0 -1.280542 1.360187 0.315511 3 6 0 -2.403520 0.780117 -0.524618 4 6 0 -2.403554 -0.780070 -0.524602 5 6 0 -1.280546 -1.360171 0.315463 6 6 0 -0.845262 -0.698100 1.434041 7 1 0 -0.301823 1.226048 2.192671 8 1 0 -1.119710 2.419281 0.238266 9 1 0 -3.334087 1.129271 -0.089538 10 1 0 -3.334103 -1.129173 -0.089444 11 1 0 -1.119714 -2.419263 0.238177 12 1 0 -0.301806 -1.226097 2.192621 13 1 0 -2.365685 -1.169141 -1.533139 14 1 0 -2.365559 1.169163 -1.533160 15 6 0 1.429677 1.146891 -0.218526 16 6 0 0.320324 0.685122 -1.083792 17 6 0 0.320294 -0.685062 -1.083834 18 6 0 1.429630 -1.146931 -0.218598 19 1 0 -0.082875 1.325226 -1.833506 20 1 0 -0.082929 -1.325094 -1.833597 21 8 0 1.842392 2.239938 0.016460 22 8 0 1.842297 -2.240011 0.016318 23 8 0 1.975611 -0.000050 0.355940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370775 0.000000 3 C 2.504262 1.517688 0.000000 4 C 2.906811 2.558837 1.560187 0.000000 5 C 2.382670 2.720358 2.558836 1.517687 0.000000 6 C 1.396175 2.382671 2.906826 2.504251 1.370776 7 H 1.072180 2.121230 3.464051 3.978110 3.342206 8 H 2.113719 1.074018 2.217435 3.530732 3.783661 9 H 2.949835 2.105809 1.084969 2.168122 3.252442 10 H 3.442996 3.252386 2.168121 1.084968 2.105803 11 H 3.350114 3.783660 3.530729 2.217437 1.074018 12 H 2.138502 3.342204 3.978126 3.464041 2.121233 13 H 3.821318 3.315500 2.195029 1.081646 2.152057 14 H 3.367142 2.152054 1.081644 2.195027 3.315448 15 C 2.847432 2.770556 3.862850 4.301223 3.730390 16 C 2.774596 2.230815 2.782270 3.143087 2.950242 17 C 3.100229 2.950235 3.143029 2.782286 2.230806 18 C 3.363109 3.730408 4.301186 3.862839 2.770514 19 H 3.413443 2.460468 2.719508 3.395740 3.641956 20 H 3.918162 3.641933 3.395656 2.719526 2.460483 21 O 3.407413 3.258237 4.522345 5.238440 4.775241 22 O 4.226743 4.775256 5.238392 4.522309 3.258183 23 O 3.099530 3.529081 4.534405 4.534410 3.529041 6 7 8 9 10 6 C 0.000000 7 H 2.138503 0.000000 8 H 3.350114 2.431551 0.000000 9 H 3.443084 3.796376 2.583611 0.000000 10 H 2.949773 4.466525 4.195528 2.258444 0.000000 11 H 2.113721 4.216312 4.838544 4.195585 2.583638 12 H 1.072179 2.452146 4.216308 4.466624 3.796319 13 H 3.367154 4.886524 4.191313 2.881750 1.738875 14 H 3.821290 4.259585 2.500577 1.738874 2.881795 15 C 3.363081 2.969550 2.885656 4.765542 5.281167 16 C 3.100223 3.378591 2.613206 3.813204 4.199432 17 C 2.774597 3.843808 3.668583 4.199396 3.813222 18 C 2.847419 3.800418 4.407463 5.281169 4.765516 19 H 3.918156 4.033346 2.562074 3.694617 4.431287 20 H 3.413463 4.771485 4.403166 4.431216 3.694670 21 O 4.226711 3.218932 2.975804 5.295351 6.177234 22 O 3.407404 4.620317 5.525555 6.177234 5.295306 23 O 3.099500 3.172318 3.930397 5.446715 5.446682 11 12 13 14 15 11 H 0.000000 12 H 2.431557 0.000000 13 H 2.500562 4.259592 0.000000 14 H 4.191248 4.886491 2.338304 0.000000 15 C 4.407428 3.800360 4.636483 4.016537 0.000000 16 C 3.668585 3.843786 3.294670 2.765898 1.480736 17 C 2.613195 3.378592 2.765988 3.294518 2.309878 18 C 2.885589 2.969531 4.016581 4.636359 2.293822 19 H 4.403192 4.771465 3.394599 2.307641 2.219860 20 H 2.562104 4.033378 2.307720 3.394404 3.317700 21 O 5.525521 4.620245 5.633026 4.610285 1.191765 22 O 2.975712 3.218928 4.610281 5.632886 3.420017 23 O 3.930330 3.172258 4.876704 4.876629 1.394105 16 17 18 19 20 16 C 0.000000 17 C 1.370184 0.000000 18 C 2.309879 1.480737 0.000000 19 H 1.065069 2.183073 3.317704 0.000000 20 H 2.183068 1.065070 2.219864 2.650319 0.000000 21 O 2.438175 3.476068 3.420016 2.822361 4.454101 22 O 3.476069 2.438175 1.191765 4.454105 2.822367 23 O 2.298318 2.298318 1.394104 3.284417 3.284417 21 22 23 21 O 0.000000 22 O 4.479949 0.000000 23 O 2.269480 2.269480 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 0.817052 -0.698113 1.433724 2 6 0 1.253779 -1.360191 0.315714 3 6 0 2.377837 -0.780089 -0.522947 4 6 0 2.377859 0.780099 -0.522886 5 6 0 1.253762 1.360168 0.315743 6 6 0 0.817037 0.698061 1.433738 7 1 0 0.272632 -1.226113 2.191610 8 1 0 1.093055 -2.419284 0.238231 9 1 0 3.307843 -1.129248 -0.086674 10 1 0 3.307842 1.129196 -0.086516 11 1 0 1.093021 2.419260 0.238278 12 1 0 0.272597 1.226033 2.191629 13 1 0 2.341291 1.169197 -1.531461 14 1 0 2.341183 -1.169106 -1.531548 15 6 0 -1.455749 -1.146900 -0.221822 16 6 0 -0.345282 -0.685099 -1.085639 17 6 0 -0.345263 0.685085 -1.085643 18 6 0 -1.455720 1.146922 -0.221828 19 1 0 0.058891 -1.325178 -1.834849 20 1 0 0.058924 1.325141 -1.834865 21 8 0 -1.868759 -2.239957 0.012600 22 8 0 -1.868699 2.239992 0.012585 23 8 0 -2.002435 0.000020 0.351971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366575 0.8950632 0.6725471 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6999996061 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\HF\KK_endo_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000024 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610368207 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0019 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 -0.000006958 -0.000021507 0.000009706 2 6 0.000019804 -0.000011077 -0.000014695 3 6 -0.000004802 -0.000010828 0.000020472 4 6 -0.000004330 0.000010704 0.000019374 5 6 0.000019139 0.000011373 -0.000012856 6 6 -0.000006823 0.000021152 0.000008653 7 1 0.000000710 0.000003952 0.000004330 8 1 -0.000000696 0.000004874 0.000003490 9 1 -0.000008340 0.000004049 0.000002051 10 1 -0.000008798 -0.000004391 0.000002055 11 1 -0.000000545 -0.000004773 0.000003342 12 1 0.000000681 -0.000004078 0.000004420 13 1 0.000010219 0.000000491 -0.000022605 14 1 0.000009706 0.000000346 -0.000023408 15 6 0.000007327 0.000063575 0.000035214 16 6 -0.000026895 0.000027713 -0.000000143 17 6 -0.000026178 -0.000027498 -0.000001180 18 6 0.000007251 -0.000063188 0.000033908 19 1 0.000004792 0.000006087 -0.000012443 20 1 0.000004260 -0.000006839 -0.000011600 21 8 -0.000009985 -0.000049857 -0.000018641 22 8 -0.000009731 0.000049577 -0.000018537 23 8 0.000030193 0.000000145 -0.000010907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063575 RMS 0.000019398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052860 RMS 0.000007779 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 --- -0.05840 0.00068 0.00317 0.00691 0.00796 Eigenvalues --- 0.00920 0.01176 0.01634 0.01651 0.01786 Eigenvalues --- 0.01842 0.02034 0.02424 0.02605 0.03108 Eigenvalues --- 0.03206 0.03340 0.03743 0.04281 0.04382 Eigenvalues --- 0.04618 0.04777 0.05101 0.05145 0.05258 Eigenvalues --- 0.05828 0.06915 0.06943 0.07501 0.08625 Eigenvalues --- 0.09078 0.10423 0.12311 0.13565 0.13794 Eigenvalues --- 0.14779 0.15448 0.17387 0.18622 0.23579 Eigenvalues --- 0.24723 0.25071 0.26041 0.26616 0.26770 Eigenvalues --- 0.27233 0.28683 0.29564 0.30367 0.33235 Eigenvalues --- 0.33573 0.33655 0.33707 0.34028 0.34062 Eigenvalues --- 0.34752 0.35593 0.36698 0.42025 0.43455 Eigenvalues --- 0.47696 0.84531 0.87208 Eigenvectors required to have negative eigenvalues: R15 R6 R22 R2 D53 1 0.53410 0.53371 -0.14820 0.14203 0.13229 D1 R13 R1 D54 D4 1 -0.13219 -0.13083 -0.13077 0.12710 -0.12706 RFO step: Lambda0=7.503899477D-09 Lambda=-6.07075981D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016056 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59039 0.00001 0.00000 -0.00004 -0.00004 2.59034 R2 2.63839 -0.00001 0.00000 0.00001 0.00001 2.63840 R3 2.02613 0.00001 0.00000 0.00002 0.00002 2.02614 R4 2.86801 0.00001 0.00000 0.00002 0.00002 2.86803 R5 2.02960 0.00000 0.00000 0.00001 0.00001 2.02961 R6 4.21563 0.00000 0.00000 0.00021 0.00021 4.21584 R7 2.94833 0.00000 0.00000 -0.00003 -0.00003 2.94830 R8 2.05029 0.00001 0.00000 0.00002 0.00002 2.05032 R9 2.04401 0.00002 0.00000 0.00007 0.00007 2.04408 R10 2.86801 0.00001 0.00000 0.00002 0.00002 2.86803 R11 2.05029 0.00001 0.00000 0.00003 0.00003 2.05032 R12 2.04401 0.00002 0.00000 0.00007 0.00007 2.04408 R13 2.59039 0.00001 0.00000 -0.00004 -0.00004 2.59035 R14 2.02960 0.00000 0.00000 0.00001 0.00001 2.02961 R15 4.21561 0.00000 0.00000 0.00022 0.00022 4.21583 R16 2.02613 0.00001 0.00000 0.00002 0.00002 2.02614 R17 4.36096 -0.00001 0.00000 -0.00076 -0.00076 4.36020 R18 4.36081 -0.00001 0.00000 -0.00050 -0.00050 4.36031 R19 2.79819 0.00002 0.00000 0.00008 0.00008 2.79826 R20 2.25211 -0.00005 0.00000 -0.00007 -0.00007 2.25204 R21 2.63448 0.00001 0.00000 0.00003 0.00003 2.63451 R22 2.58927 0.00003 0.00000 0.00001 0.00001 2.58928 R23 2.01269 0.00001 0.00000 0.00003 0.00003 2.01272 R24 2.79819 0.00002 0.00000 0.00008 0.00008 2.79826 R25 2.01269 0.00001 0.00000 0.00002 0.00002 2.01271 R26 2.25211 -0.00005 0.00000 -0.00007 -0.00007 2.25204 R27 2.63447 0.00001 0.00000 0.00003 0.00003 2.63451 A1 2.07488 0.00000 0.00000 0.00001 0.00001 2.07489 A2 2.09491 0.00000 0.00000 -0.00001 -0.00001 2.09490 A3 2.08569 0.00000 0.00000 0.00001 0.00001 2.08570 A4 2.09676 0.00000 0.00000 0.00003 0.00003 2.09679 A5 2.07996 0.00000 0.00000 -0.00002 -0.00002 2.07994 A6 1.70905 0.00001 0.00000 0.00005 0.00005 1.70910 A7 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 A8 1.63895 0.00000 0.00000 -0.00011 -0.00011 1.63884 A9 1.71715 0.00000 0.00000 0.00004 0.00004 1.71718 A10 1.96299 0.00000 0.00000 0.00000 0.00000 1.96299 A11 1.86466 0.00000 0.00000 0.00004 0.00004 1.86469 A12 1.93126 0.00000 0.00000 -0.00003 -0.00003 1.93123 A13 1.89841 0.00000 0.00000 0.00006 0.00006 1.89847 A14 1.93873 0.00000 0.00000 -0.00009 -0.00009 1.93864 A15 1.86320 0.00000 0.00000 0.00003 0.00003 1.86323 A16 1.96299 0.00000 0.00000 0.00000 0.00000 1.96299 A17 1.89841 0.00000 0.00000 0.00006 0.00006 1.89847 A18 1.93873 0.00000 0.00000 -0.00009 -0.00009 1.93864 A19 1.86465 0.00000 0.00000 0.00005 0.00005 1.86470 A20 1.93126 0.00000 0.00000 -0.00004 -0.00004 1.93123 A21 1.86320 0.00000 0.00000 0.00003 0.00003 1.86323 A22 2.09675 0.00000 0.00000 0.00005 0.00005 2.09680 A23 2.03520 0.00000 0.00000 -0.00001 -0.00001 2.03519 A24 1.63897 0.00000 0.00000 -0.00014 -0.00014 1.63883 A25 2.07996 0.00000 0.00000 -0.00002 -0.00002 2.07994 A26 1.70905 0.00001 0.00000 0.00005 0.00005 1.70910 A27 1.71714 0.00000 0.00000 0.00004 0.00004 1.71719 A28 2.07488 0.00000 0.00000 0.00001 0.00001 2.07489 A29 2.08569 0.00000 0.00000 0.00001 0.00001 2.08570 A30 2.09491 0.00000 0.00000 -0.00001 -0.00001 2.09490 A31 1.75213 0.00000 0.00000 0.00027 0.00027 1.75239 A32 1.75219 0.00000 0.00000 0.00016 0.00016 1.75234 A33 2.29253 0.00000 0.00000 -0.00002 -0.00002 2.29251 A34 1.85211 0.00000 0.00000 0.00003 0.00003 1.85213 A35 2.13850 0.00000 0.00000 -0.00001 -0.00001 2.13849 A36 1.64759 0.00000 0.00000 0.00010 0.00010 1.64769 A37 1.87823 0.00000 0.00000 -0.00001 -0.00001 1.87822 A38 1.55880 0.00001 0.00000 -0.00002 -0.00002 1.55878 A39 1.88797 0.00000 0.00000 0.00000 0.00000 1.88797 A40 2.10311 0.00000 0.00000 -0.00006 -0.00006 2.10304 A41 2.21551 0.00000 0.00000 0.00003 0.00003 2.21554 A42 1.87824 0.00000 0.00000 -0.00003 -0.00003 1.87822 A43 1.64756 0.00000 0.00000 0.00015 0.00015 1.64771 A44 1.55882 0.00001 0.00000 -0.00005 -0.00005 1.55878 A45 1.88797 0.00000 0.00000 0.00000 0.00000 1.88797 A46 2.21550 0.00000 0.00000 0.00004 0.00004 2.21554 A47 2.10311 0.00000 0.00000 -0.00007 -0.00007 2.10304 A48 2.29253 0.00000 0.00000 -0.00002 -0.00002 2.29251 A49 1.85211 0.00000 0.00000 0.00003 0.00003 1.85213 A50 2.13850 0.00000 0.00000 -0.00001 -0.00001 2.13849 A51 1.81544 0.00000 0.00000 0.00004 0.00004 1.81549 A52 1.81546 0.00000 0.00000 0.00000 0.00000 1.81546 A53 1.93224 0.00000 0.00000 0.00001 0.00001 1.93225 D1 0.60069 0.00000 0.00000 -0.00008 -0.00008 0.60061 D2 -2.95073 0.00000 0.00000 -0.00006 -0.00006 -2.95078 D3 -1.13107 0.00000 0.00000 0.00001 0.00001 -1.13106 D4 -2.79279 0.00000 0.00000 -0.00004 -0.00004 -2.79283 D5 -0.06102 0.00000 0.00000 -0.00002 -0.00002 -0.06104 D6 1.75863 0.00000 0.00000 0.00005 0.00005 1.75869 D7 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D8 2.89105 0.00000 0.00000 0.00005 0.00005 2.89110 D9 -2.89107 0.00000 0.00000 -0.00001 -0.00001 -2.89108 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -0.56514 0.00000 0.00000 0.00000 0.00000 -0.56515 D12 1.51659 0.00000 0.00000 0.00009 0.00009 1.51668 D13 -2.74474 0.00000 0.00000 0.00013 0.00013 -2.74461 D14 2.97612 0.00000 0.00000 -0.00002 -0.00002 2.97610 D15 -1.22533 0.00000 0.00000 0.00008 0.00008 -1.22526 D16 0.79652 0.00000 0.00000 0.00012 0.00012 0.79664 D17 1.20634 0.00000 0.00000 0.00000 0.00000 1.20633 D18 -2.99511 0.00000 0.00000 0.00009 0.00009 -2.99502 D19 -0.97326 0.00001 0.00000 0.00014 0.00014 -0.97312 D20 -0.94971 0.00000 0.00000 -0.00011 -0.00011 -0.94981 D21 0.98146 0.00000 0.00000 -0.00007 -0.00007 0.98139 D22 -3.05353 0.00000 0.00000 -0.00004 -0.00004 -3.05357 D23 -3.06450 0.00000 0.00000 -0.00012 -0.00012 -3.06462 D24 -1.13333 0.00000 0.00000 -0.00008 -0.00008 -1.13341 D25 1.11486 0.00000 0.00000 -0.00006 -0.00006 1.11481 D26 1.16556 0.00000 0.00000 -0.00010 -0.00010 1.16546 D27 3.09674 0.00000 0.00000 -0.00007 -0.00007 3.09667 D28 -0.93826 0.00000 0.00000 -0.00004 -0.00004 -0.93829 D29 -0.00007 0.00000 0.00000 0.00012 0.00012 0.00005 D30 2.06186 0.00000 0.00000 0.00022 0.00022 2.06208 D31 -2.17557 0.00000 0.00000 0.00024 0.00024 -2.17533 D32 -2.06200 0.00000 0.00000 0.00003 0.00003 -2.06197 D33 -0.00008 0.00000 0.00000 0.00014 0.00014 0.00006 D34 2.04568 0.00000 0.00000 0.00015 0.00015 2.04583 D35 2.17543 0.00000 0.00000 0.00001 0.00001 2.17544 D36 -2.04583 0.00000 0.00000 0.00012 0.00012 -2.04572 D37 -0.00007 0.00000 0.00000 0.00013 0.00013 0.00006 D38 0.61949 0.00000 0.00000 -0.00002 -0.00002 0.61947 D39 -1.57381 0.00000 0.00000 0.00007 0.00007 -1.57374 D40 2.64225 0.00000 0.00000 0.00003 0.00003 2.64228 D41 0.56525 0.00000 0.00000 -0.00018 -0.00018 0.56507 D42 -2.97604 0.00000 0.00000 -0.00013 -0.00013 -2.97617 D43 -1.20625 0.00000 0.00000 -0.00016 -0.00016 -1.20641 D44 -1.51648 0.00000 0.00000 -0.00028 -0.00028 -1.51677 D45 1.22542 0.00000 0.00000 -0.00023 -0.00023 1.22518 D46 2.99521 0.00000 0.00000 -0.00026 -0.00026 2.99494 D47 2.74485 0.00000 0.00000 -0.00033 -0.00033 2.74452 D48 -0.79644 0.00000 0.00000 -0.00027 -0.00027 -0.79671 D49 0.97335 -0.00001 0.00000 -0.00030 -0.00030 0.97305 D50 1.57373 0.00000 0.00000 0.00008 0.00008 1.57381 D51 -0.61957 0.00000 0.00000 0.00017 0.00017 -0.61940 D52 -2.64233 0.00000 0.00000 0.00012 0.00012 -2.64221 D53 -0.60071 0.00000 0.00000 0.00011 0.00011 -0.60060 D54 2.79277 0.00000 0.00000 0.00008 0.00008 2.79285 D55 2.95073 0.00000 0.00000 0.00005 0.00005 2.95078 D56 0.06103 0.00000 0.00000 0.00002 0.00002 0.06105 D57 1.13108 0.00000 0.00000 -0.00002 -0.00002 1.13106 D58 -1.75863 0.00000 0.00000 -0.00005 -0.00005 -1.75868 D59 1.13337 0.00000 0.00000 0.00001 0.00001 1.13338 D60 3.06453 0.00000 0.00000 0.00006 0.00006 3.06459 D61 -1.11483 0.00000 0.00000 -0.00001 -0.00001 -1.11483 D62 -0.98141 0.00000 0.00000 -0.00002 -0.00002 -0.98143 D63 0.94975 0.00000 0.00000 0.00003 0.00003 0.94978 D64 3.05358 0.00000 0.00000 -0.00004 -0.00004 3.05354 D65 -3.09669 0.00000 0.00000 -0.00002 -0.00002 -3.09671 D66 -1.16552 0.00000 0.00000 0.00003 0.00003 -1.16550 D67 0.93830 0.00000 0.00000 -0.00004 -0.00004 0.93826 D68 -0.32955 0.00000 0.00000 -0.00029 -0.00029 -0.32984 D69 0.32968 0.00000 0.00000 0.00006 0.00006 0.32974 D70 -1.29558 -0.00001 0.00000 0.00002 0.00002 -1.29556 D71 3.06489 -0.00001 0.00000 -0.00001 -0.00001 3.06488 D72 0.30659 0.00000 0.00000 0.00005 0.00005 0.30663 D73 1.83507 0.00000 0.00000 0.00025 0.00025 1.83532 D74 -0.08764 0.00001 0.00000 0.00022 0.00022 -0.08743 D75 -2.84595 0.00001 0.00000 0.00028 0.00028 -2.84567 D76 0.14682 -0.00001 0.00000 -0.00037 -0.00037 0.14645 D77 -3.00452 0.00000 0.00000 -0.00016 -0.00016 -3.00468 D78 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D79 -1.76089 0.00000 0.00000 -0.00010 -0.00010 -1.76099 D80 1.79567 0.00000 0.00000 -0.00001 -0.00001 1.79566 D81 1.76085 0.00000 0.00000 0.00016 0.00016 1.76101 D82 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D83 -2.72663 0.00001 0.00000 0.00009 0.00009 -2.72653 D84 -1.79569 0.00000 0.00000 0.00007 0.00007 -1.79563 D85 2.72664 -0.00001 0.00000 -0.00009 -0.00009 2.72655 D86 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D87 -0.65712 0.00000 0.00000 -0.00003 -0.00003 -0.65715 D88 -2.30999 -0.00001 0.00000 -0.00013 -0.00013 -2.31012 D89 1.29227 0.00000 0.00000 -0.00004 -0.00004 1.29223 D90 1.29557 0.00001 0.00000 -0.00002 -0.00002 1.29555 D91 -1.83508 0.00000 0.00000 -0.00025 -0.00025 -1.83533 D92 -3.06489 0.00001 0.00000 0.00001 0.00001 -3.06488 D93 0.08765 -0.00001 0.00000 -0.00022 -0.00022 0.08742 D94 -0.30660 0.00000 0.00000 -0.00004 -0.00004 -0.30665 D95 2.84594 -0.00001 0.00000 -0.00028 -0.00028 2.84566 D96 0.65705 0.00000 0.00000 0.00015 0.00015 0.65720 D97 -1.29237 0.00000 0.00000 0.00021 0.00021 -1.29217 D98 2.30990 0.00001 0.00000 0.00029 0.00029 2.31019 D99 -0.14682 0.00001 0.00000 0.00037 0.00037 -0.14645 D100 3.00452 0.00000 0.00000 0.00016 0.00016 3.00468 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000819 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-2.660181D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3708 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3962 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0722 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5177 -DE/DX = 0.0 ! ! R5 R(2,8) 1.074 -DE/DX = 0.0 ! ! R6 R(2,16) 2.2308 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5602 -DE/DX = 0.0 ! ! R8 R(3,9) 1.085 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0816 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5177 -DE/DX = 0.0 ! ! R11 R(4,10) 1.085 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0816 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3708 -DE/DX = 0.0 ! ! R14 R(5,11) 1.074 -DE/DX = 0.0 ! ! R15 R(5,17) 2.2308 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0722 -DE/DX = 0.0 ! ! R17 R(13,20) 2.3077 -DE/DX = 0.0 ! ! R18 R(14,19) 2.3076 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4807 -DE/DX = 0.0 ! ! R20 R(15,21) 1.1918 -DE/DX = -0.0001 ! ! R21 R(15,23) 1.3941 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3702 -DE/DX = 0.0 ! ! R23 R(16,19) 1.0651 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4807 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0651 -DE/DX = 0.0 ! ! R26 R(18,22) 1.1918 -DE/DX = -0.0001 ! ! R27 R(18,23) 1.3941 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.882 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0294 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.5012 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1356 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.1729 -DE/DX = 0.0 ! ! A6 A(1,2,16) 97.9211 -DE/DX = 0.0 ! ! A7 A(3,2,8) 116.6081 -DE/DX = 0.0 ! ! A8 A(3,2,16) 93.9047 -DE/DX = 0.0 ! ! A9 A(8,2,16) 98.3853 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.471 -DE/DX = 0.0 ! ! A11 A(2,3,9) 106.8369 -DE/DX = 0.0 ! ! A12 A(2,3,14) 110.6529 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.771 -DE/DX = 0.0 ! ! A14 A(4,3,14) 111.0812 -DE/DX = 0.0 ! ! A15 A(9,3,14) 106.7537 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.4711 -DE/DX = 0.0 ! ! A17 A(3,4,10) 108.771 -DE/DX = 0.0 ! ! A18 A(3,4,13) 111.0813 -DE/DX = 0.0 ! ! A19 A(5,4,10) 106.8366 -DE/DX = 0.0 ! ! A20 A(5,4,13) 110.6532 -DE/DX = 0.0 ! ! A21 A(10,4,13) 106.7537 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.1347 -DE/DX = 0.0 ! ! A23 A(4,5,11) 116.6084 -DE/DX = 0.0 ! ! A24 A(4,5,17) 93.9059 -DE/DX = 0.0 ! ! A25 A(6,5,11) 119.1729 -DE/DX = 0.0 ! ! A26 A(6,5,17) 97.9215 -DE/DX = 0.0 ! ! A27 A(11,5,17) 98.3852 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.8818 -DE/DX = 0.0 ! ! A29 A(1,6,12) 119.5012 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.0296 -DE/DX = 0.0 ! ! A31 A(4,13,20) 100.3894 -DE/DX = 0.0 ! ! A32 A(3,14,19) 100.3929 -DE/DX = 0.0 ! ! A33 A(16,15,21) 131.3522 -DE/DX = 0.0 ! ! A34 A(16,15,23) 106.1178 -DE/DX = 0.0 ! ! A35 A(21,15,23) 122.527 -DE/DX = 0.0 ! ! A36 A(2,16,15) 94.4002 -DE/DX = 0.0 ! ! A37 A(2,16,17) 107.6146 -DE/DX = 0.0 ! ! A38 A(2,16,19) 89.3127 -DE/DX = 0.0 ! ! A39 A(15,16,17) 108.1729 -DE/DX = 0.0 ! ! A40 A(15,16,19) 120.4992 -DE/DX = 0.0 ! ! A41 A(17,16,19) 126.9392 -DE/DX = 0.0 ! ! A42 A(5,17,16) 107.6155 -DE/DX = 0.0 ! ! A43 A(5,17,18) 94.3985 -DE/DX = 0.0 ! ! A44 A(5,17,20) 89.314 -DE/DX = 0.0 ! ! A45 A(16,17,18) 108.1728 -DE/DX = 0.0 ! ! A46 A(16,17,20) 126.9387 -DE/DX = 0.0 ! ! A47 A(18,17,20) 120.4994 -DE/DX = 0.0 ! ! A48 A(17,18,22) 131.3522 -DE/DX = 0.0 ! ! A49 A(17,18,23) 106.1178 -DE/DX = 0.0 ! ! A50 A(22,18,23) 122.5271 -DE/DX = 0.0 ! ! A51 A(14,19,16) 104.0171 -DE/DX = 0.0 ! ! A52 A(13,20,17) 104.0182 -DE/DX = 0.0 ! ! A53 A(15,23,18) 110.7093 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 34.4169 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.0641 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -64.8056 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -160.0152 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -3.4962 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 100.7623 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0006 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 165.6449 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -165.6461 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.0006 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -32.3803 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 86.8942 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -157.262 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 170.5191 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -70.2064 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 45.6374 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) 69.1181 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -171.6074 -DE/DX = 0.0 ! ! D19 D(16,2,3,14) -55.7637 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) -54.4142 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) 56.2338 -DE/DX = 0.0 ! ! D22 D(1,2,16,19) -174.9542 -DE/DX = 0.0 ! ! D23 D(3,2,16,15) -175.583 -DE/DX = 0.0 ! ! D24 D(3,2,16,17) -64.9349 -DE/DX = 0.0 ! ! D25 D(3,2,16,19) 63.877 -DE/DX = 0.0 ! ! D26 D(8,2,16,15) 66.7819 -DE/DX = 0.0 ! ! D27 D(8,2,16,17) 177.4299 -DE/DX = 0.0 ! ! D28 D(8,2,16,19) -53.7581 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.0039 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 118.1359 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -124.6508 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -118.1441 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -0.0043 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 117.209 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 124.6427 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -117.2175 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) -0.0042 -DE/DX = 0.0 ! ! D38 D(2,3,14,19) 35.4941 -DE/DX = 0.0 ! ! D39 D(4,3,14,19) -90.1726 -DE/DX = 0.0 ! ! D40 D(9,3,14,19) 151.3897 -DE/DX = 0.0 ! ! D41 D(3,4,5,6) 32.3862 -DE/DX = 0.0 ! ! D42 D(3,4,5,11) -170.5147 -DE/DX = 0.0 ! ! D43 D(3,4,5,17) -69.1132 -DE/DX = 0.0 ! ! D44 D(10,4,5,6) -86.888 -DE/DX = 0.0 ! ! D45 D(10,4,5,11) 70.2112 -DE/DX = 0.0 ! ! D46 D(10,4,5,17) 171.6127 -DE/DX = 0.0 ! ! D47 D(13,4,5,6) 157.2683 -DE/DX = 0.0 ! ! D48 D(13,4,5,11) -45.6326 -DE/DX = 0.0 ! ! D49 D(13,4,5,17) 55.7689 -DE/DX = 0.0 ! ! D50 D(3,4,13,20) 90.1679 -DE/DX = 0.0 ! ! D51 D(5,4,13,20) -35.499 -DE/DX = 0.0 ! ! D52 D(10,4,13,20) -151.3944 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -34.418 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) 160.014 -DE/DX = 0.0 ! ! D55 D(11,5,6,1) 169.0645 -DE/DX = 0.0 ! ! D56 D(11,5,6,12) 3.4965 -DE/DX = 0.0 ! ! D57 D(17,5,6,1) 64.8059 -DE/DX = 0.0 ! ! D58 D(17,5,6,12) -100.7621 -DE/DX = 0.0 ! ! D59 D(4,5,17,16) 64.9373 -DE/DX = 0.0 ! ! D60 D(4,5,17,18) 175.5849 -DE/DX = 0.0 ! ! D61 D(4,5,17,20) -63.8748 -DE/DX = 0.0 ! ! D62 D(6,5,17,16) -56.2308 -DE/DX = 0.0 ! ! D63 D(6,5,17,18) 54.4167 -DE/DX = 0.0 ! ! D64 D(6,5,17,20) 174.957 -DE/DX = 0.0 ! ! D65 D(11,5,17,16) -177.427 -DE/DX = 0.0 ! ! D66 D(11,5,17,18) -66.7795 -DE/DX = 0.0 ! ! D67 D(11,5,17,20) 53.7608 -DE/DX = 0.0 ! ! D68 D(4,13,20,17) -18.8816 -DE/DX = 0.0 ! ! D69 D(3,14,19,16) 18.8894 -DE/DX = 0.0 ! ! D70 D(21,15,16,2) -74.231 -DE/DX = 0.0 ! ! D71 D(21,15,16,17) 175.6055 -DE/DX = 0.0 ! ! D72 D(21,15,16,19) 17.5662 -DE/DX = 0.0 ! ! D73 D(23,15,16,2) 105.142 -DE/DX = 0.0 ! ! D74 D(23,15,16,17) -5.0215 -DE/DX = 0.0 ! ! D75 D(23,15,16,19) -163.0608 -DE/DX = 0.0 ! ! D76 D(16,15,23,18) 8.4119 -DE/DX = 0.0 ! ! D77 D(21,15,23,18) -172.1463 -DE/DX = 0.0 ! ! D78 D(2,16,17,5) -0.0017 -DE/DX = 0.0 ! ! D79 D(2,16,17,18) -100.8913 -DE/DX = 0.0 ! ! D80 D(2,16,17,20) 102.8846 -DE/DX = 0.0 ! ! D81 D(15,16,17,5) 100.8894 -DE/DX = 0.0 ! ! D82 D(15,16,17,18) -0.0001 -DE/DX = 0.0 ! ! D83 D(15,16,17,20) -156.2243 -DE/DX = 0.0 ! ! D84 D(19,16,17,5) -102.8857 -DE/DX = 0.0 ! ! D85 D(19,16,17,18) 156.2247 -DE/DX = 0.0 ! ! D86 D(19,16,17,20) 0.0006 -DE/DX = 0.0 ! ! D87 D(2,16,19,14) -37.6503 -DE/DX = 0.0 ! ! D88 D(15,16,19,14) -132.3528 -DE/DX = 0.0 ! ! D89 D(17,16,19,14) 74.0417 -DE/DX = 0.0 ! ! D90 D(5,17,18,22) 74.2308 -DE/DX = 0.0 ! ! D91 D(5,17,18,23) -105.1421 -DE/DX = 0.0 ! ! D92 D(16,17,18,22) -175.6054 -DE/DX = 0.0 ! ! D93 D(16,17,18,23) 5.0217 -DE/DX = 0.0 ! ! D94 D(20,17,18,22) -17.5669 -DE/DX = 0.0 ! ! D95 D(20,17,18,23) 163.0602 -DE/DX = 0.0 ! ! D96 D(5,17,20,13) 37.6464 -DE/DX = 0.0 ! ! D97 D(16,17,20,13) -74.0476 -DE/DX = 0.0 ! ! D98 D(18,17,20,13) 132.3478 -DE/DX = 0.0 ! ! D99 D(17,18,23,15) -8.412 -DE/DX = 0.0 ! ! D100 D(22,18,23,15) 172.1463 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845267 0.698075 1.434067 2 6 0 -1.280542 1.360187 0.315511 3 6 0 -2.403520 0.780117 -0.524618 4 6 0 -2.403554 -0.780070 -0.524602 5 6 0 -1.280546 -1.360171 0.315463 6 6 0 -0.845262 -0.698100 1.434041 7 1 0 -0.301823 1.226048 2.192671 8 1 0 -1.119710 2.419281 0.238266 9 1 0 -3.334087 1.129271 -0.089538 10 1 0 -3.334103 -1.129173 -0.089444 11 1 0 -1.119714 -2.419263 0.238177 12 1 0 -0.301806 -1.226097 2.192621 13 1 0 -2.365685 -1.169141 -1.533139 14 1 0 -2.365559 1.169163 -1.533160 15 6 0 1.429677 1.146891 -0.218526 16 6 0 0.320324 0.685122 -1.083792 17 6 0 0.320294 -0.685062 -1.083834 18 6 0 1.429630 -1.146931 -0.218598 19 1 0 -0.082875 1.325226 -1.833506 20 1 0 -0.082929 -1.325094 -1.833597 21 8 0 1.842392 2.239938 0.016460 22 8 0 1.842297 -2.240011 0.016318 23 8 0 1.975611 -0.000050 0.355940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370775 0.000000 3 C 2.504262 1.517688 0.000000 4 C 2.906811 2.558837 1.560187 0.000000 5 C 2.382670 2.720358 2.558836 1.517687 0.000000 6 C 1.396175 2.382671 2.906826 2.504251 1.370776 7 H 1.072180 2.121230 3.464051 3.978110 3.342206 8 H 2.113719 1.074018 2.217435 3.530732 3.783661 9 H 2.949835 2.105809 1.084969 2.168122 3.252442 10 H 3.442996 3.252386 2.168121 1.084968 2.105803 11 H 3.350114 3.783660 3.530729 2.217437 1.074018 12 H 2.138502 3.342204 3.978126 3.464041 2.121233 13 H 3.821318 3.315500 2.195029 1.081646 2.152057 14 H 3.367142 2.152054 1.081644 2.195027 3.315448 15 C 2.847432 2.770556 3.862850 4.301223 3.730390 16 C 2.774596 2.230815 2.782270 3.143087 2.950242 17 C 3.100229 2.950235 3.143029 2.782286 2.230806 18 C 3.363109 3.730408 4.301186 3.862839 2.770514 19 H 3.413443 2.460468 2.719508 3.395740 3.641956 20 H 3.918162 3.641933 3.395656 2.719526 2.460483 21 O 3.407413 3.258237 4.522345 5.238440 4.775241 22 O 4.226743 4.775256 5.238392 4.522309 3.258183 23 O 3.099530 3.529081 4.534405 4.534410 3.529041 6 7 8 9 10 6 C 0.000000 7 H 2.138503 0.000000 8 H 3.350114 2.431551 0.000000 9 H 3.443084 3.796376 2.583611 0.000000 10 H 2.949773 4.466525 4.195528 2.258444 0.000000 11 H 2.113721 4.216312 4.838544 4.195585 2.583638 12 H 1.072179 2.452146 4.216308 4.466624 3.796319 13 H 3.367154 4.886524 4.191313 2.881750 1.738875 14 H 3.821290 4.259585 2.500577 1.738874 2.881795 15 C 3.363081 2.969550 2.885656 4.765542 5.281167 16 C 3.100223 3.378591 2.613206 3.813204 4.199432 17 C 2.774597 3.843808 3.668583 4.199396 3.813222 18 C 2.847419 3.800418 4.407463 5.281169 4.765516 19 H 3.918156 4.033346 2.562074 3.694617 4.431287 20 H 3.413463 4.771485 4.403166 4.431216 3.694670 21 O 4.226711 3.218932 2.975804 5.295351 6.177234 22 O 3.407404 4.620317 5.525555 6.177234 5.295306 23 O 3.099500 3.172318 3.930397 5.446715 5.446682 11 12 13 14 15 11 H 0.000000 12 H 2.431557 0.000000 13 H 2.500562 4.259592 0.000000 14 H 4.191248 4.886491 2.338304 0.000000 15 C 4.407428 3.800360 4.636483 4.016537 0.000000 16 C 3.668585 3.843786 3.294670 2.765898 1.480736 17 C 2.613195 3.378592 2.765988 3.294518 2.309878 18 C 2.885589 2.969531 4.016581 4.636359 2.293822 19 H 4.403192 4.771465 3.394599 2.307641 2.219860 20 H 2.562104 4.033378 2.307720 3.394404 3.317700 21 O 5.525521 4.620245 5.633026 4.610285 1.191765 22 O 2.975712 3.218928 4.610281 5.632886 3.420017 23 O 3.930330 3.172258 4.876704 4.876629 1.394105 16 17 18 19 20 16 C 0.000000 17 C 1.370184 0.000000 18 C 2.309879 1.480737 0.000000 19 H 1.065069 2.183073 3.317704 0.000000 20 H 2.183068 1.065070 2.219864 2.650319 0.000000 21 O 2.438175 3.476068 3.420016 2.822361 4.454101 22 O 3.476069 2.438175 1.191765 4.454105 2.822367 23 O 2.298318 2.298318 1.394104 3.284417 3.284417 21 22 23 21 O 0.000000 22 O 4.479949 0.000000 23 O 2.269480 2.269480 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 0.817052 -0.698113 1.433724 2 6 0 1.253779 -1.360191 0.315714 3 6 0 2.377837 -0.780089 -0.522947 4 6 0 2.377859 0.780099 -0.522886 5 6 0 1.253762 1.360168 0.315743 6 6 0 0.817037 0.698061 1.433738 7 1 0 0.272632 -1.226113 2.191610 8 1 0 1.093055 -2.419284 0.238231 9 1 0 3.307843 -1.129248 -0.086674 10 1 0 3.307842 1.129196 -0.086516 11 1 0 1.093021 2.419260 0.238278 12 1 0 0.272597 1.226033 2.191629 13 1 0 2.341291 1.169197 -1.531461 14 1 0 2.341183 -1.169106 -1.531548 15 6 0 -1.455749 -1.146900 -0.221822 16 6 0 -0.345282 -0.685099 -1.085639 17 6 0 -0.345263 0.685085 -1.085643 18 6 0 -1.455720 1.146922 -0.221828 19 1 0 0.058891 -1.325178 -1.834849 20 1 0 0.058924 1.325141 -1.834865 21 8 0 -1.868759 -2.239957 0.012600 22 8 0 -1.868699 2.239992 0.012585 23 8 0 -2.002435 0.000020 0.351971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366575 0.8950632 0.6725471 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52170 -20.46631 -20.46586 -11.35040 -11.34947 Alpha occ. eigenvalues -- -11.22472 -11.22392 -11.22311 -11.22287 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19452 -1.50187 -1.43499 Alpha occ. eigenvalues -- -1.38485 -1.18288 -1.11699 -1.05030 -1.04825 Alpha occ. eigenvalues -- -0.94033 -0.88085 -0.85109 -0.83644 -0.79765 Alpha occ. eigenvalues -- -0.73422 -0.69779 -0.69370 -0.68646 -0.65461 Alpha occ. eigenvalues -- -0.65387 -0.63349 -0.61812 -0.61790 -0.60771 Alpha occ. eigenvalues -- -0.57951 -0.57133 -0.55914 -0.53481 -0.51229 Alpha occ. eigenvalues -- -0.50145 -0.48347 -0.46607 -0.45948 -0.43659 Alpha occ. eigenvalues -- -0.36230 -0.32443 Alpha virt. eigenvalues -- 0.07337 0.09472 0.18750 0.22032 0.23632 Alpha virt. eigenvalues -- 0.26848 0.27712 0.28221 0.31404 0.32337 Alpha virt. eigenvalues -- 0.32822 0.32987 0.36297 0.36592 0.36870 Alpha virt. eigenvalues -- 0.38870 0.41149 0.41330 0.42257 0.45864 Alpha virt. eigenvalues -- 0.47901 0.48366 0.56227 0.57576 0.64966 Alpha virt. eigenvalues -- 0.66601 0.68661 0.70559 0.84614 0.86099 Alpha virt. eigenvalues -- 0.87239 0.92485 0.93682 0.94052 0.96626 Alpha virt. eigenvalues -- 0.96726 0.99868 1.00620 1.02604 1.03192 Alpha virt. eigenvalues -- 1.05230 1.09012 1.09026 1.10977 1.13460 Alpha virt. eigenvalues -- 1.15772 1.16329 1.17334 1.20259 1.23270 Alpha virt. eigenvalues -- 1.27398 1.27412 1.27709 1.29188 1.30510 Alpha virt. eigenvalues -- 1.31568 1.34020 1.35603 1.36657 1.38070 Alpha virt. eigenvalues -- 1.39621 1.41432 1.45458 1.49113 1.52615 Alpha virt. eigenvalues -- 1.59565 1.62068 1.69682 1.73428 1.77582 Alpha virt. eigenvalues -- 1.83153 1.87393 1.91086 1.91432 1.94430 Alpha virt. eigenvalues -- 1.94514 1.99511 2.03818 2.04686 2.09437 Alpha virt. eigenvalues -- 2.14144 2.16334 2.42477 2.46519 2.52191 Alpha virt. eigenvalues -- 2.61844 3.24381 3.57058 3.76552 3.94611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309032 0.439812 -0.103351 0.010148 -0.108421 0.407338 2 C 0.439812 5.483443 0.266981 -0.062005 -0.041169 -0.108420 3 C -0.103351 0.266981 5.441404 0.231161 -0.062004 0.010148 4 C 0.010148 -0.062005 0.231161 5.441401 0.266981 -0.103356 5 C -0.108421 -0.041169 -0.062004 0.266981 5.483457 0.439811 6 C 0.407338 -0.108420 0.010148 -0.103356 0.439811 5.309036 7 H 0.401367 -0.035671 0.001771 0.000025 0.002504 -0.032207 8 H -0.037536 0.395516 -0.031454 0.002133 0.000054 0.003348 9 H -0.001002 -0.051859 0.396792 -0.042570 0.003451 0.000042 10 H 0.000042 0.003451 -0.042571 0.396792 -0.051861 -0.001003 11 H 0.003348 0.000054 0.002133 -0.031453 0.395515 -0.037536 12 H -0.032207 0.002504 0.000025 0.001771 -0.035671 0.401367 13 H -0.000346 0.002996 -0.037052 0.387062 -0.046010 0.003981 14 H 0.003980 -0.046011 0.387061 -0.037053 0.002996 -0.000346 15 C -0.021906 -0.016345 0.000391 -0.000004 0.001845 0.002645 16 C -0.016661 0.047487 -0.031935 -0.005436 -0.020866 -0.030425 17 C -0.030424 -0.020867 -0.005438 -0.031932 0.047486 -0.016662 18 C 0.002645 0.001845 -0.000004 0.000391 -0.016347 -0.021907 19 H 0.000214 -0.009065 -0.001201 -0.000225 0.000754 0.000050 20 H 0.000050 0.000754 -0.000225 -0.001201 -0.009065 0.000214 21 O -0.001950 -0.001873 0.000014 0.000000 0.000004 0.000120 22 O 0.000120 0.000004 0.000000 0.000014 -0.001873 -0.001950 23 O 0.002777 -0.001001 -0.000012 -0.000012 -0.001001 0.002778 7 8 9 10 11 12 1 C 0.401367 -0.037536 -0.001002 0.000042 0.003348 -0.032207 2 C -0.035671 0.395516 -0.051859 0.003451 0.000054 0.002504 3 C 0.001771 -0.031454 0.396792 -0.042571 0.002133 0.000025 4 C 0.000025 0.002133 -0.042570 0.396792 -0.031453 0.001771 5 C 0.002504 0.000054 0.003451 -0.051861 0.395515 -0.035671 6 C -0.032207 0.003348 0.000042 -0.001003 -0.037536 0.401367 7 H 0.395669 -0.001859 -0.000041 -0.000005 -0.000031 -0.001394 8 H -0.001859 0.412464 -0.001020 -0.000017 0.000001 -0.000031 9 H -0.000041 -0.001020 0.473371 -0.005573 -0.000017 -0.000005 10 H -0.000005 -0.000017 -0.005573 0.473373 -0.001020 -0.000041 11 H -0.000031 0.000001 -0.000017 -0.001020 0.412462 -0.001859 12 H -0.001394 -0.000031 -0.000005 -0.000041 -0.001859 0.395669 13 H 0.000001 -0.000045 0.002062 -0.026089 -0.000992 -0.000021 14 H -0.000021 -0.000992 -0.026089 0.002062 -0.000045 0.000001 15 C 0.000660 0.001457 -0.000021 0.000002 -0.000045 0.000058 16 C 0.000985 -0.011969 0.001584 0.000032 0.000594 -0.000164 17 C -0.000164 0.000594 0.000032 0.001584 -0.011970 0.000985 18 C 0.000058 -0.000045 0.000002 -0.000021 0.001457 0.000660 19 H -0.000006 -0.000103 0.000019 0.000008 -0.000008 0.000000 20 H 0.000000 -0.000008 0.000008 0.000019 -0.000103 -0.000006 21 O 0.000296 0.002109 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.002109 0.000296 23 O -0.000208 0.000036 0.000000 0.000000 0.000036 -0.000208 13 14 15 16 17 18 1 C -0.000346 0.003980 -0.021906 -0.016661 -0.030424 0.002645 2 C 0.002996 -0.046011 -0.016345 0.047487 -0.020867 0.001845 3 C -0.037052 0.387061 0.000391 -0.031935 -0.005438 -0.000004 4 C 0.387062 -0.037053 -0.000004 -0.005436 -0.031932 0.000391 5 C -0.046010 0.002996 0.001845 -0.020866 0.047486 -0.016347 6 C 0.003981 -0.000346 0.002645 -0.030425 -0.016662 -0.021907 7 H 0.000001 -0.000021 0.000660 0.000985 -0.000164 0.000058 8 H -0.000045 -0.000992 0.001457 -0.011969 0.000594 -0.000045 9 H 0.002062 -0.026089 -0.000021 0.001584 0.000032 0.000002 10 H -0.026089 0.002062 0.000002 0.000032 0.001584 -0.000021 11 H -0.000992 -0.000045 -0.000045 0.000594 -0.011970 0.001457 12 H -0.000021 0.000001 0.000058 -0.000164 0.000985 0.000660 13 H 0.495883 -0.004334 0.000000 0.001097 -0.003348 0.000054 14 H -0.004334 0.495888 0.000055 -0.003350 0.001097 0.000000 15 C 0.000000 0.000055 4.384316 0.140761 -0.071509 -0.082755 16 C 0.001097 -0.003350 0.140761 6.011471 0.177537 -0.071509 17 C -0.003348 0.001097 -0.071509 0.177537 6.011470 0.140763 18 C 0.000054 0.000000 -0.082755 -0.071509 0.140763 4.384315 19 H -0.000145 0.002414 -0.022229 0.388051 -0.024391 0.002091 20 H 0.002414 -0.000145 0.002091 -0.024392 0.388051 -0.022229 21 O 0.000000 0.000001 0.576627 -0.083333 0.003747 -0.001265 22 O 0.000001 0.000000 -0.001265 0.003747 -0.083333 0.576627 23 O 0.000000 0.000000 0.189913 -0.106660 -0.106660 0.189913 19 20 21 22 23 1 C 0.000214 0.000050 -0.001950 0.000120 0.002777 2 C -0.009065 0.000754 -0.001873 0.000004 -0.001001 3 C -0.001201 -0.000225 0.000014 0.000000 -0.000012 4 C -0.000225 -0.001201 0.000000 0.000014 -0.000012 5 C 0.000754 -0.009065 0.000004 -0.001873 -0.001001 6 C 0.000050 0.000214 0.000120 -0.001950 0.002778 7 H -0.000006 0.000000 0.000296 0.000000 -0.000208 8 H -0.000103 -0.000008 0.002109 0.000000 0.000036 9 H 0.000019 0.000008 0.000000 0.000000 0.000000 10 H 0.000008 0.000019 0.000000 0.000000 0.000000 11 H -0.000008 -0.000103 0.000000 0.002109 0.000036 12 H 0.000000 -0.000006 0.000000 0.000296 -0.000208 13 H -0.000145 0.002414 0.000000 0.000001 0.000000 14 H 0.002414 -0.000145 0.000001 0.000000 0.000000 15 C -0.022229 0.002091 0.576627 -0.001265 0.189913 16 C 0.388051 -0.024392 -0.083333 0.003747 -0.106660 17 C -0.024391 0.388051 0.003747 -0.083333 -0.106660 18 C 0.002091 -0.022229 -0.001265 0.576627 0.189913 19 H 0.374427 -0.000081 -0.000966 -0.000002 0.001388 20 H -0.000081 0.374428 -0.000002 -0.000966 0.001388 21 O -0.000966 -0.000002 8.142100 -0.000001 -0.045229 22 O -0.000002 -0.000966 -0.000001 8.142103 -0.045228 23 O 0.001388 0.001388 -0.045229 -0.045228 8.630520 Mulliken charges: 1 1 C -0.227068 2 C -0.250560 3 C -0.422632 4 C -0.422631 5 C -0.250568 6 C -0.227064 7 H 0.268271 8 H 0.267368 9 H 0.250835 10 H 0.250836 11 H 0.267370 12 H 0.268272 13 H 0.222833 14 H 0.222832 15 C 0.915258 16 C -0.366646 17 C -0.366648 18 C 0.915261 19 H 0.289007 20 H 0.289006 21 O -0.590400 22 O -0.590401 23 O -0.712529 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041203 2 C 0.016807 3 C 0.051035 4 C 0.051038 5 C 0.016801 6 C 0.041207 15 C 0.915258 16 C -0.077639 17 C -0.077642 18 C 0.915261 21 O -0.590400 22 O -0.590401 23 O -0.712529 Electronic spatial extent (au): = 1863.5015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3210 Y= -0.0001 Z= -2.2655 Tot= 6.7147 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1114 YY= -85.0869 ZZ= -71.4850 XY= -0.0001 XZ= 0.4990 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5503 YY= -4.5258 ZZ= 9.0761 XY= -0.0001 XZ= 0.4990 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.1281 YYY= -0.0012 ZZZ= 0.4051 XYY= 31.8165 XXY= 0.0006 XXZ= -12.6519 XZZ= -9.4462 YZZ= 0.0000 YYZ= -2.8853 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.6000 YYYY= -860.8910 ZZZZ= -368.3485 XXXY= -0.0023 XXXZ= 4.7231 YYYX= 0.0003 YYYZ= 0.0003 ZZZX= -24.7037 ZZZY= -0.0005 XXYY= -394.5371 XXZZ= -276.8077 YYZZ= -179.7720 XXYZ= 0.0004 YYXZ= -2.3130 ZZXY= 0.0005 N-N= 8.246999996061D+02 E-N=-3.066551844037D+03 KE= 6.044489813111D+02 1|1| IMPERIAL COLLEGE-CHWS-103|FTS|RHF|3-21G|C10H10O3|KK2311|03-Dec-20 13|0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||KK_en do_HF_1_2A_der||0,1|C,-0.8452670389,0.6980745102,1.4340666996|C,-1.280 5424503,1.3601868433,0.3155113318|C,-2.4035200026,0.780117093,-0.52461 81349|C,-2.4035541741,-0.780070173,-0.5246017024|C,-1.2805461353,-1.36 01714838,0.3154634239|C,-0.8452621079,-0.6981000032,1.434041145|H,-0.3 018227194,1.2260483821,2.1926712406|H,-1.1197102784,2.4192810068,0.238 2663376|H,-3.3340865512,1.1292710385,-0.0895382484|H,-3.3341028601,-1. 1291730259,-0.0894442606|H,-1.11971405,-2.4192625843,0.2381771867|H,-0 .3018064742,-1.2260972063,2.192621016|H,-2.3656848106,-1.1691408192,-1 .5331391201|H,-2.3655588758,1.1691628699,-1.5331600747|C,1.4296765917, 1.1468907196,-0.2185261435|C,0.3203239634,0.6851223912,-1.0837921695|C ,0.3202938712,-0.6850615566,-1.0838340547|C,1.4296295549,-1.1469314475 ,-0.2185979357|H,-0.0828752917,1.325225733,-1.8335059983|H,-0.08292878 75,-1.3250936421,-1.8335966731|O,1.8423915037,2.2399379591,0.016459833 6|O,1.8422971821,-2.240011425,0.0163184141|O,1.9756109412,-0.000050179 6,0.3559398871||Version=EM64W-G09RevD.01|State=1-A|HF=-605.6103682|RMS D=6.577e-009|RMSF=1.940e-005|Dipole=-2.4857192,0.0000822,-0.8945146|Qu adrupole=-3.3820599,-3.3648352,6.7468952,-0.0000489,-0.3841204,-0.0003 17|PG=C01 [X(C10H10O3)]||@ THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 0 hours 1 minutes 30.0 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 14:21:52 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G 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=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\HF\KK_endo_HF.chk" ------------------- KK_endo_HF_1_2A_der ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8452670389,0.6980745102,1.4340666996 C,0,-1.2805424503,1.3601868433,0.3155113318 C,0,-2.4035200026,0.780117093,-0.5246181349 C,0,-2.4035541741,-0.780070173,-0.5246017024 C,0,-1.2805461353,-1.3601714838,0.3154634239 C,0,-0.8452621079,-0.6981000032,1.434041145 H,0,-0.3018227194,1.2260483821,2.1926712406 H,0,-1.1197102784,2.4192810068,0.2382663376 H,0,-3.3340865512,1.1292710385,-0.0895382484 H,0,-3.3341028601,-1.1291730259,-0.0894442606 H,0,-1.11971405,-2.4192625843,0.2381771867 H,0,-0.3018064742,-1.2260972063,2.192621016 H,0,-2.3656848106,-1.1691408192,-1.5331391201 H,0,-2.3655588758,1.1691628699,-1.5331600747 C,0,1.4296765917,1.1468907196,-0.2185261435 C,0,0.3203239634,0.6851223912,-1.0837921695 C,0,0.3202938712,-0.6850615566,-1.0838340547 C,0,1.4296295549,-1.1469314475,-0.2185979357 H,0,-0.0828752917,1.325225733,-1.8335059983 H,0,-0.0829287875,-1.3250936421,-1.8335966731 O,0,1.8423915037,2.2399379591,0.0164598336 O,0,1.8422971821,-2.240011425,0.0163184141 O,0,1.9756109412,-0.0000501796,0.3559398871 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3708 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3962 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0722 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5177 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.074 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.2308 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5602 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.085 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0816 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5177 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.085 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0816 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3708 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.074 calculate D2E/DX2 analytically ! ! R15 R(5,17) 2.2308 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0722 calculate D2E/DX2 analytically ! ! R17 R(13,20) 2.3077 calculate D2E/DX2 analytically ! ! R18 R(14,19) 2.3076 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4807 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.1918 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.3941 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.3702 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.0651 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.4807 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.0651 calculate D2E/DX2 analytically ! ! R26 R(18,22) 1.1918 calculate D2E/DX2 analytically ! ! R27 R(18,23) 1.3941 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.882 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0294 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.5012 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1356 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.1729 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 97.9211 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 116.6081 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 93.9047 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 98.3853 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.471 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 106.8369 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 110.6529 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 108.771 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 111.0812 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 106.7537 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.4711 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 108.771 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 111.0813 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 106.8366 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 110.6532 calculate D2E/DX2 analytically ! ! A21 A(10,4,13) 106.7537 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.1347 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 116.6084 calculate D2E/DX2 analytically ! ! A24 A(4,5,17) 93.9059 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 119.1729 calculate D2E/DX2 analytically ! ! A26 A(6,5,17) 97.9215 calculate D2E/DX2 analytically ! ! A27 A(11,5,17) 98.3852 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.8818 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 119.5012 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.0296 calculate D2E/DX2 analytically ! ! A31 A(4,13,20) 100.3894 calculate D2E/DX2 analytically ! ! A32 A(3,14,19) 100.3929 calculate D2E/DX2 analytically ! ! A33 A(16,15,21) 131.3522 calculate D2E/DX2 analytically ! ! A34 A(16,15,23) 106.1178 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 122.527 calculate D2E/DX2 analytically ! ! A36 A(2,16,15) 94.4002 calculate D2E/DX2 analytically ! ! A37 A(2,16,17) 107.6146 calculate D2E/DX2 analytically ! ! A38 A(2,16,19) 89.3127 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 108.1729 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 120.4992 calculate D2E/DX2 analytically ! ! A41 A(17,16,19) 126.9392 calculate D2E/DX2 analytically ! ! A42 A(5,17,16) 107.6155 calculate D2E/DX2 analytically ! ! A43 A(5,17,18) 94.3985 calculate D2E/DX2 analytically ! ! A44 A(5,17,20) 89.314 calculate D2E/DX2 analytically ! ! A45 A(16,17,18) 108.1728 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 126.9387 calculate D2E/DX2 analytically ! ! A47 A(18,17,20) 120.4994 calculate D2E/DX2 analytically ! ! A48 A(17,18,22) 131.3522 calculate D2E/DX2 analytically ! ! A49 A(17,18,23) 106.1178 calculate D2E/DX2 analytically ! ! A50 A(22,18,23) 122.5271 calculate D2E/DX2 analytically ! ! A51 A(14,19,16) 104.0171 calculate D2E/DX2 analytically ! ! A52 A(13,20,17) 104.0182 calculate D2E/DX2 analytically ! ! A53 A(15,23,18) 110.7093 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 34.4169 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.0641 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -64.8056 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -160.0152 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -3.4962 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 100.7623 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0006 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 165.6449 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -165.6461 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.0006 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -32.3803 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 86.8942 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -157.262 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 170.5191 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -70.2064 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 45.6374 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) 69.1181 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) -171.6074 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,14) -55.7637 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) -54.4142 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) 56.2338 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,19) -174.9542 calculate D2E/DX2 analytically ! ! D23 D(3,2,16,15) -175.583 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,17) -64.9349 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,19) 63.877 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,15) 66.7819 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,17) 177.4299 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,19) -53.7581 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -0.0039 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 118.1359 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,13) -124.6508 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -118.1441 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -0.0043 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,13) 117.209 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 124.6427 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -117.2175 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,13) -0.0042 calculate D2E/DX2 analytically ! ! D38 D(2,3,14,19) 35.4941 calculate D2E/DX2 analytically ! ! D39 D(4,3,14,19) -90.1726 calculate D2E/DX2 analytically ! ! D40 D(9,3,14,19) 151.3897 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,6) 32.3862 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,11) -170.5147 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,17) -69.1132 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,6) -86.888 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,11) 70.2112 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,17) 171.6127 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,6) 157.2683 calculate D2E/DX2 analytically ! ! D48 D(13,4,5,11) -45.6326 calculate D2E/DX2 analytically ! ! D49 D(13,4,5,17) 55.7689 calculate D2E/DX2 analytically ! ! D50 D(3,4,13,20) 90.1679 calculate D2E/DX2 analytically ! ! D51 D(5,4,13,20) -35.499 calculate D2E/DX2 analytically ! ! D52 D(10,4,13,20) -151.3944 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -34.418 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) 160.014 calculate D2E/DX2 analytically ! ! D55 D(11,5,6,1) 169.0645 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,12) 3.4965 calculate D2E/DX2 analytically ! ! D57 D(17,5,6,1) 64.8059 calculate D2E/DX2 analytically ! ! D58 D(17,5,6,12) -100.7621 calculate D2E/DX2 analytically ! ! D59 D(4,5,17,16) 64.9373 calculate D2E/DX2 analytically ! ! D60 D(4,5,17,18) 175.5849 calculate D2E/DX2 analytically ! ! D61 D(4,5,17,20) -63.8748 calculate D2E/DX2 analytically ! ! D62 D(6,5,17,16) -56.2308 calculate D2E/DX2 analytically ! ! D63 D(6,5,17,18) 54.4167 calculate D2E/DX2 analytically ! ! D64 D(6,5,17,20) 174.957 calculate D2E/DX2 analytically ! ! D65 D(11,5,17,16) -177.427 calculate D2E/DX2 analytically ! ! D66 D(11,5,17,18) -66.7795 calculate D2E/DX2 analytically ! ! D67 D(11,5,17,20) 53.7608 calculate D2E/DX2 analytically ! ! D68 D(4,13,20,17) -18.8816 calculate D2E/DX2 analytically ! ! D69 D(3,14,19,16) 18.8894 calculate D2E/DX2 analytically ! ! D70 D(21,15,16,2) -74.231 calculate D2E/DX2 analytically ! ! D71 D(21,15,16,17) 175.6055 calculate D2E/DX2 analytically ! ! D72 D(21,15,16,19) 17.5662 calculate D2E/DX2 analytically ! ! D73 D(23,15,16,2) 105.142 calculate D2E/DX2 analytically ! ! D74 D(23,15,16,17) -5.0215 calculate D2E/DX2 analytically ! ! D75 D(23,15,16,19) -163.0608 calculate D2E/DX2 analytically ! ! D76 D(16,15,23,18) 8.4119 calculate D2E/DX2 analytically ! ! D77 D(21,15,23,18) -172.1463 calculate D2E/DX2 analytically ! ! D78 D(2,16,17,5) -0.0017 calculate D2E/DX2 analytically ! ! D79 D(2,16,17,18) -100.8913 calculate D2E/DX2 analytically ! ! D80 D(2,16,17,20) 102.8846 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,5) 100.8894 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,18) -0.0001 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,20) -156.2243 calculate D2E/DX2 analytically ! ! D84 D(19,16,17,5) -102.8857 calculate D2E/DX2 analytically ! ! D85 D(19,16,17,18) 156.2247 calculate D2E/DX2 analytically ! ! D86 D(19,16,17,20) 0.0006 calculate D2E/DX2 analytically ! ! D87 D(2,16,19,14) -37.6503 calculate D2E/DX2 analytically ! ! D88 D(15,16,19,14) -132.3528 calculate D2E/DX2 analytically ! ! D89 D(17,16,19,14) 74.0417 calculate D2E/DX2 analytically ! ! D90 D(5,17,18,22) 74.2308 calculate D2E/DX2 analytically ! ! D91 D(5,17,18,23) -105.1421 calculate D2E/DX2 analytically ! ! D92 D(16,17,18,22) -175.6054 calculate D2E/DX2 analytically ! ! D93 D(16,17,18,23) 5.0217 calculate D2E/DX2 analytically ! ! D94 D(20,17,18,22) -17.5669 calculate D2E/DX2 analytically ! ! D95 D(20,17,18,23) 163.0602 calculate D2E/DX2 analytically ! ! D96 D(5,17,20,13) 37.6464 calculate D2E/DX2 analytically ! ! D97 D(16,17,20,13) -74.0476 calculate D2E/DX2 analytically ! ! D98 D(18,17,20,13) 132.3478 calculate D2E/DX2 analytically ! ! D99 D(17,18,23,15) -8.412 calculate D2E/DX2 analytically ! ! D100 D(22,18,23,15) 172.1463 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 -0.845267 0.698075 1.434067 2 6 0 -1.280542 1.360187 0.315511 3 6 0 -2.403520 0.780117 -0.524618 4 6 0 -2.403554 -0.780070 -0.524602 5 6 0 -1.280546 -1.360171 0.315463 6 6 0 -0.845262 -0.698100 1.434041 7 1 0 -0.301823 1.226048 2.192671 8 1 0 -1.119710 2.419281 0.238266 9 1 0 -3.334087 1.129271 -0.089538 10 1 0 -3.334103 -1.129173 -0.089444 11 1 0 -1.119714 -2.419263 0.238177 12 1 0 -0.301806 -1.226097 2.192621 13 1 0 -2.365685 -1.169141 -1.533139 14 1 0 -2.365559 1.169163 -1.533160 15 6 0 1.429677 1.146891 -0.218526 16 6 0 0.320324 0.685122 -1.083792 17 6 0 0.320294 -0.685062 -1.083834 18 6 0 1.429630 -1.146931 -0.218598 19 1 0 -0.082875 1.325226 -1.833506 20 1 0 -0.082929 -1.325094 -1.833597 21 8 0 1.842392 2.239938 0.016460 22 8 0 1.842297 -2.240011 0.016318 23 8 0 1.975611 -0.000050 0.355940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370775 0.000000 3 C 2.504262 1.517688 0.000000 4 C 2.906811 2.558837 1.560187 0.000000 5 C 2.382670 2.720358 2.558836 1.517687 0.000000 6 C 1.396175 2.382671 2.906826 2.504251 1.370776 7 H 1.072180 2.121230 3.464051 3.978110 3.342206 8 H 2.113719 1.074018 2.217435 3.530732 3.783661 9 H 2.949835 2.105809 1.084969 2.168122 3.252442 10 H 3.442996 3.252386 2.168121 1.084968 2.105803 11 H 3.350114 3.783660 3.530729 2.217437 1.074018 12 H 2.138502 3.342204 3.978126 3.464041 2.121233 13 H 3.821318 3.315500 2.195029 1.081646 2.152057 14 H 3.367142 2.152054 1.081644 2.195027 3.315448 15 C 2.847432 2.770556 3.862850 4.301223 3.730390 16 C 2.774596 2.230815 2.782270 3.143087 2.950242 17 C 3.100229 2.950235 3.143029 2.782286 2.230806 18 C 3.363109 3.730408 4.301186 3.862839 2.770514 19 H 3.413443 2.460468 2.719508 3.395740 3.641956 20 H 3.918162 3.641933 3.395656 2.719526 2.460483 21 O 3.407413 3.258237 4.522345 5.238440 4.775241 22 O 4.226743 4.775256 5.238392 4.522309 3.258183 23 O 3.099530 3.529081 4.534405 4.534410 3.529041 6 7 8 9 10 6 C 0.000000 7 H 2.138503 0.000000 8 H 3.350114 2.431551 0.000000 9 H 3.443084 3.796376 2.583611 0.000000 10 H 2.949773 4.466525 4.195528 2.258444 0.000000 11 H 2.113721 4.216312 4.838544 4.195585 2.583638 12 H 1.072179 2.452146 4.216308 4.466624 3.796319 13 H 3.367154 4.886524 4.191313 2.881750 1.738875 14 H 3.821290 4.259585 2.500577 1.738874 2.881795 15 C 3.363081 2.969550 2.885656 4.765542 5.281167 16 C 3.100223 3.378591 2.613206 3.813204 4.199432 17 C 2.774597 3.843808 3.668583 4.199396 3.813222 18 C 2.847419 3.800418 4.407463 5.281169 4.765516 19 H 3.918156 4.033346 2.562074 3.694617 4.431287 20 H 3.413463 4.771485 4.403166 4.431216 3.694670 21 O 4.226711 3.218932 2.975804 5.295351 6.177234 22 O 3.407404 4.620317 5.525555 6.177234 5.295306 23 O 3.099500 3.172318 3.930397 5.446715 5.446682 11 12 13 14 15 11 H 0.000000 12 H 2.431557 0.000000 13 H 2.500562 4.259592 0.000000 14 H 4.191248 4.886491 2.338304 0.000000 15 C 4.407428 3.800360 4.636483 4.016537 0.000000 16 C 3.668585 3.843786 3.294670 2.765898 1.480736 17 C 2.613195 3.378592 2.765988 3.294518 2.309878 18 C 2.885589 2.969531 4.016581 4.636359 2.293822 19 H 4.403192 4.771465 3.394599 2.307641 2.219860 20 H 2.562104 4.033378 2.307720 3.394404 3.317700 21 O 5.525521 4.620245 5.633026 4.610285 1.191765 22 O 2.975712 3.218928 4.610281 5.632886 3.420017 23 O 3.930330 3.172258 4.876704 4.876629 1.394105 16 17 18 19 20 16 C 0.000000 17 C 1.370184 0.000000 18 C 2.309879 1.480737 0.000000 19 H 1.065069 2.183073 3.317704 0.000000 20 H 2.183068 1.065070 2.219864 2.650319 0.000000 21 O 2.438175 3.476068 3.420016 2.822361 4.454101 22 O 3.476069 2.438175 1.191765 4.454105 2.822367 23 O 2.298318 2.298318 1.394104 3.284417 3.284417 21 22 23 21 O 0.000000 22 O 4.479949 0.000000 23 O 2.269480 2.269480 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 0.817052 -0.698113 1.433724 2 6 0 1.253779 -1.360191 0.315714 3 6 0 2.377837 -0.780089 -0.522947 4 6 0 2.377859 0.780099 -0.522886 5 6 0 1.253762 1.360168 0.315743 6 6 0 0.817037 0.698061 1.433738 7 1 0 0.272632 -1.226113 2.191610 8 1 0 1.093055 -2.419284 0.238231 9 1 0 3.307843 -1.129248 -0.086674 10 1 0 3.307842 1.129196 -0.086516 11 1 0 1.093021 2.419260 0.238278 12 1 0 0.272597 1.226033 2.191629 13 1 0 2.341291 1.169197 -1.531461 14 1 0 2.341183 -1.169106 -1.531548 15 6 0 -1.455749 -1.146900 -0.221822 16 6 0 -0.345282 -0.685099 -1.085639 17 6 0 -0.345263 0.685085 -1.085643 18 6 0 -1.455720 1.146922 -0.221828 19 1 0 0.058891 -1.325178 -1.834849 20 1 0 0.058924 1.325141 -1.834865 21 8 0 -1.868759 -2.239957 0.012600 22 8 0 -1.868699 2.239992 0.012585 23 8 0 -2.002435 0.000020 0.351971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366575 0.8950632 0.6725471 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6999996061 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\HF\KK_endo_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610368207 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.44D+01 3.52D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.18D+00 3.62D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 3.83D-01 1.82D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 1.95D-02 5.77D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 2.93D-03 1.86D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.74D-04 7.99D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 7.38D-05 3.57D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 4.87D-06 7.09D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 8.88D-07 3.11D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 7.37D-08 4.55D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 2.23D-09 1.10D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 9.67D-11 2.27D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.02D-11 4.51D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 4.16D-13 1.00D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.42D-14 3.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 40 with 3 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 1.54D+00 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-01 9.21D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.66D-02 4.10D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.48D-04 2.29D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.89D-06 2.19D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.18D-08 1.47D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.56D-10 1.52D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.88D-13 8.67D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.67D-15 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.17D-15 Solved reduced A of dimension 467 with 72 vectors. Isotropic polarizability for W= 0.000000 94.95 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52170 -20.46631 -20.46586 -11.35040 -11.34947 Alpha occ. eigenvalues -- -11.22472 -11.22392 -11.22311 -11.22287 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19452 -1.50187 -1.43499 Alpha occ. eigenvalues -- -1.38485 -1.18288 -1.11699 -1.05030 -1.04825 Alpha occ. eigenvalues -- -0.94033 -0.88085 -0.85109 -0.83644 -0.79765 Alpha occ. eigenvalues -- -0.73422 -0.69779 -0.69370 -0.68646 -0.65461 Alpha occ. eigenvalues -- -0.65387 -0.63349 -0.61812 -0.61790 -0.60771 Alpha occ. eigenvalues -- -0.57951 -0.57133 -0.55914 -0.53481 -0.51229 Alpha occ. eigenvalues -- -0.50145 -0.48347 -0.46607 -0.45948 -0.43659 Alpha occ. eigenvalues -- -0.36230 -0.32443 Alpha virt. eigenvalues -- 0.07337 0.09472 0.18750 0.22032 0.23632 Alpha virt. eigenvalues -- 0.26848 0.27712 0.28221 0.31404 0.32337 Alpha virt. eigenvalues -- 0.32822 0.32987 0.36297 0.36592 0.36870 Alpha virt. eigenvalues -- 0.38870 0.41149 0.41330 0.42257 0.45864 Alpha virt. eigenvalues -- 0.47901 0.48366 0.56227 0.57576 0.64966 Alpha virt. eigenvalues -- 0.66601 0.68661 0.70559 0.84614 0.86099 Alpha virt. eigenvalues -- 0.87239 0.92485 0.93682 0.94052 0.96626 Alpha virt. eigenvalues -- 0.96726 0.99868 1.00620 1.02604 1.03192 Alpha virt. eigenvalues -- 1.05230 1.09012 1.09026 1.10977 1.13460 Alpha virt. eigenvalues -- 1.15772 1.16329 1.17334 1.20259 1.23270 Alpha virt. eigenvalues -- 1.27398 1.27412 1.27709 1.29188 1.30510 Alpha virt. eigenvalues -- 1.31568 1.34020 1.35603 1.36657 1.38070 Alpha virt. eigenvalues -- 1.39621 1.41432 1.45458 1.49113 1.52615 Alpha virt. eigenvalues -- 1.59565 1.62068 1.69682 1.73428 1.77582 Alpha virt. eigenvalues -- 1.83153 1.87393 1.91086 1.91432 1.94430 Alpha virt. eigenvalues -- 1.94514 1.99511 2.03818 2.04686 2.09437 Alpha virt. eigenvalues -- 2.14144 2.16334 2.42477 2.46519 2.52191 Alpha virt. eigenvalues -- 2.61844 3.24381 3.57058 3.76552 3.94611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309032 0.439812 -0.103351 0.010148 -0.108421 0.407338 2 C 0.439812 5.483443 0.266981 -0.062005 -0.041169 -0.108420 3 C -0.103351 0.266981 5.441404 0.231161 -0.062004 0.010148 4 C 0.010148 -0.062005 0.231161 5.441401 0.266981 -0.103356 5 C -0.108421 -0.041169 -0.062004 0.266981 5.483457 0.439811 6 C 0.407338 -0.108420 0.010148 -0.103356 0.439811 5.309036 7 H 0.401367 -0.035671 0.001771 0.000025 0.002504 -0.032207 8 H -0.037536 0.395516 -0.031454 0.002133 0.000054 0.003348 9 H -0.001002 -0.051859 0.396792 -0.042570 0.003451 0.000042 10 H 0.000042 0.003451 -0.042571 0.396792 -0.051861 -0.001003 11 H 0.003348 0.000054 0.002133 -0.031453 0.395515 -0.037536 12 H -0.032207 0.002504 0.000025 0.001771 -0.035671 0.401367 13 H -0.000346 0.002996 -0.037052 0.387062 -0.046010 0.003981 14 H 0.003980 -0.046011 0.387061 -0.037053 0.002996 -0.000346 15 C -0.021906 -0.016345 0.000391 -0.000004 0.001845 0.002645 16 C -0.016661 0.047487 -0.031935 -0.005436 -0.020866 -0.030425 17 C -0.030424 -0.020867 -0.005438 -0.031932 0.047486 -0.016662 18 C 0.002645 0.001845 -0.000004 0.000391 -0.016347 -0.021907 19 H 0.000214 -0.009065 -0.001201 -0.000225 0.000754 0.000050 20 H 0.000050 0.000754 -0.000225 -0.001201 -0.009065 0.000214 21 O -0.001950 -0.001873 0.000014 0.000000 0.000004 0.000120 22 O 0.000120 0.000004 0.000000 0.000014 -0.001873 -0.001950 23 O 0.002777 -0.001001 -0.000012 -0.000012 -0.001001 0.002778 7 8 9 10 11 12 1 C 0.401367 -0.037536 -0.001002 0.000042 0.003348 -0.032207 2 C -0.035671 0.395516 -0.051859 0.003451 0.000054 0.002504 3 C 0.001771 -0.031454 0.396792 -0.042571 0.002133 0.000025 4 C 0.000025 0.002133 -0.042570 0.396792 -0.031453 0.001771 5 C 0.002504 0.000054 0.003451 -0.051861 0.395515 -0.035671 6 C -0.032207 0.003348 0.000042 -0.001003 -0.037536 0.401367 7 H 0.395669 -0.001859 -0.000041 -0.000005 -0.000031 -0.001394 8 H -0.001859 0.412464 -0.001020 -0.000017 0.000001 -0.000031 9 H -0.000041 -0.001020 0.473371 -0.005573 -0.000017 -0.000005 10 H -0.000005 -0.000017 -0.005573 0.473373 -0.001020 -0.000041 11 H -0.000031 0.000001 -0.000017 -0.001020 0.412462 -0.001859 12 H -0.001394 -0.000031 -0.000005 -0.000041 -0.001859 0.395669 13 H 0.000001 -0.000045 0.002062 -0.026089 -0.000992 -0.000021 14 H -0.000021 -0.000992 -0.026089 0.002062 -0.000045 0.000001 15 C 0.000660 0.001457 -0.000021 0.000002 -0.000045 0.000058 16 C 0.000985 -0.011969 0.001584 0.000032 0.000594 -0.000164 17 C -0.000164 0.000594 0.000032 0.001584 -0.011970 0.000985 18 C 0.000058 -0.000045 0.000002 -0.000021 0.001457 0.000660 19 H -0.000006 -0.000103 0.000019 0.000008 -0.000008 0.000000 20 H 0.000000 -0.000008 0.000008 0.000019 -0.000103 -0.000006 21 O 0.000296 0.002109 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.002109 0.000296 23 O -0.000208 0.000036 0.000000 0.000000 0.000036 -0.000208 13 14 15 16 17 18 1 C -0.000346 0.003980 -0.021906 -0.016661 -0.030424 0.002645 2 C 0.002996 -0.046011 -0.016345 0.047487 -0.020867 0.001845 3 C -0.037052 0.387061 0.000391 -0.031935 -0.005438 -0.000004 4 C 0.387062 -0.037053 -0.000004 -0.005436 -0.031932 0.000391 5 C -0.046010 0.002996 0.001845 -0.020866 0.047486 -0.016347 6 C 0.003981 -0.000346 0.002645 -0.030425 -0.016662 -0.021907 7 H 0.000001 -0.000021 0.000660 0.000985 -0.000164 0.000058 8 H -0.000045 -0.000992 0.001457 -0.011969 0.000594 -0.000045 9 H 0.002062 -0.026089 -0.000021 0.001584 0.000032 0.000002 10 H -0.026089 0.002062 0.000002 0.000032 0.001584 -0.000021 11 H -0.000992 -0.000045 -0.000045 0.000594 -0.011970 0.001457 12 H -0.000021 0.000001 0.000058 -0.000164 0.000985 0.000660 13 H 0.495883 -0.004334 0.000000 0.001097 -0.003348 0.000054 14 H -0.004334 0.495888 0.000055 -0.003350 0.001097 0.000000 15 C 0.000000 0.000055 4.384316 0.140761 -0.071509 -0.082755 16 C 0.001097 -0.003350 0.140761 6.011471 0.177537 -0.071509 17 C -0.003348 0.001097 -0.071509 0.177537 6.011470 0.140763 18 C 0.000054 0.000000 -0.082755 -0.071509 0.140763 4.384315 19 H -0.000145 0.002414 -0.022229 0.388051 -0.024391 0.002091 20 H 0.002414 -0.000145 0.002091 -0.024392 0.388051 -0.022229 21 O 0.000000 0.000001 0.576627 -0.083333 0.003747 -0.001265 22 O 0.000001 0.000000 -0.001265 0.003747 -0.083333 0.576627 23 O 0.000000 0.000000 0.189913 -0.106660 -0.106660 0.189913 19 20 21 22 23 1 C 0.000214 0.000050 -0.001950 0.000120 0.002777 2 C -0.009065 0.000754 -0.001873 0.000004 -0.001001 3 C -0.001201 -0.000225 0.000014 0.000000 -0.000012 4 C -0.000225 -0.001201 0.000000 0.000014 -0.000012 5 C 0.000754 -0.009065 0.000004 -0.001873 -0.001001 6 C 0.000050 0.000214 0.000120 -0.001950 0.002778 7 H -0.000006 0.000000 0.000296 0.000000 -0.000208 8 H -0.000103 -0.000008 0.002109 0.000000 0.000036 9 H 0.000019 0.000008 0.000000 0.000000 0.000000 10 H 0.000008 0.000019 0.000000 0.000000 0.000000 11 H -0.000008 -0.000103 0.000000 0.002109 0.000036 12 H 0.000000 -0.000006 0.000000 0.000296 -0.000208 13 H -0.000145 0.002414 0.000000 0.000001 0.000000 14 H 0.002414 -0.000145 0.000001 0.000000 0.000000 15 C -0.022229 0.002091 0.576627 -0.001265 0.189913 16 C 0.388051 -0.024392 -0.083333 0.003747 -0.106660 17 C -0.024391 0.388051 0.003747 -0.083333 -0.106660 18 C 0.002091 -0.022229 -0.001265 0.576627 0.189913 19 H 0.374427 -0.000081 -0.000966 -0.000002 0.001388 20 H -0.000081 0.374428 -0.000002 -0.000966 0.001388 21 O -0.000966 -0.000002 8.142100 -0.000001 -0.045229 22 O -0.000002 -0.000966 -0.000001 8.142103 -0.045228 23 O 0.001388 0.001388 -0.045229 -0.045228 8.630520 Mulliken charges: 1 1 C -0.227068 2 C -0.250560 3 C -0.422632 4 C -0.422631 5 C -0.250568 6 C -0.227064 7 H 0.268271 8 H 0.267368 9 H 0.250835 10 H 0.250836 11 H 0.267370 12 H 0.268272 13 H 0.222833 14 H 0.222832 15 C 0.915258 16 C -0.366646 17 C -0.366648 18 C 0.915261 19 H 0.289007 20 H 0.289006 21 O -0.590400 22 O -0.590401 23 O -0.712529 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041203 2 C 0.016807 3 C 0.051035 4 C 0.051038 5 C 0.016801 6 C 0.041207 15 C 0.915258 16 C -0.077639 17 C -0.077642 18 C 0.915261 21 O -0.590400 22 O -0.590401 23 O -0.712529 APT charges: 1 1 C -0.135131 2 C -0.004621 3 C 0.079788 4 C 0.079793 5 C -0.004627 6 C -0.135128 7 H 0.078250 8 H 0.038522 9 H -0.002768 10 H -0.002769 11 H 0.038525 12 H 0.078251 13 H -0.005773 14 H -0.005773 15 C 1.195194 16 C -0.115592 17 C -0.115586 18 C 1.195199 19 H 0.073784 20 H 0.073784 21 O -0.769302 22 O -0.769304 23 O -0.864715 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056881 2 C 0.033900 3 C 0.071248 4 C 0.071251 5 C 0.033898 6 C -0.056877 15 C 1.195194 16 C -0.041808 17 C -0.041802 18 C 1.195199 21 O -0.769302 22 O -0.769304 23 O -0.864715 Electronic spatial extent (au): = 1863.5015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3210 Y= -0.0001 Z= -2.2655 Tot= 6.7147 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1114 YY= -85.0869 ZZ= -71.4850 XY= -0.0001 XZ= 0.4990 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5503 YY= -4.5258 ZZ= 9.0761 XY= -0.0001 XZ= 0.4990 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.1281 YYY= -0.0012 ZZZ= 0.4051 XYY= 31.8165 XXY= 0.0006 XXZ= -12.6519 XZZ= -9.4462 YZZ= 0.0000 YYZ= -2.8853 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.6000 YYYY= -860.8910 ZZZZ= -368.3485 XXXY= -0.0023 XXXZ= 4.7231 YYYX= 0.0003 YYYZ= 0.0003 ZZZX= -24.7037 ZZZY= -0.0005 XXYY= -394.5371 XXZZ= -276.8077 YYZZ= -179.7720 XXYZ= 0.0004 YYXZ= -2.3130 ZZXY= 0.0005 N-N= 8.246999996061D+02 E-N=-3.066551843600D+03 KE= 6.044489812457D+02 Exact polarizability: 93.876 0.000 108.789 -0.025 0.000 82.185 Approx polarizability: 81.093 0.000 119.001 0.673 0.000 88.445 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 --- -643.7943 -1.8277 -1.4278 -0.0005 -0.0004 0.0004 Low frequencies --- 0.8647 64.9832 142.1048 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 19.6965783 27.4511739 8.8794167 Diagonal vibrational hyperpolarizability: 242.2582139 0.0051888 9.3790800 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 -- -643.7943 64.9831 142.1048 Red. masses -- 7.6013 4.1846 7.2194 Frc consts -- 1.8562 0.0104 0.0859 IR Inten -- 36.4761 2.2387 0.6301 Raman Activ -- 83.5965 0.7493 2.3570 Depolar (P) -- 0.5924 0.7500 0.7500 Depolar (U) -- 0.7440 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.05 -0.06 0.15 0.05 0.07 0.09 0.04 2 6 0.25 -0.10 0.27 -0.08 0.03 0.12 0.12 0.07 0.07 3 6 -0.01 0.00 0.01 0.00 -0.11 0.13 0.02 0.13 -0.03 4 6 -0.01 0.00 0.01 0.00 -0.11 -0.13 -0.02 0.13 0.03 5 6 0.25 0.10 0.27 0.08 0.03 -0.12 -0.12 0.07 -0.07 6 6 0.01 0.09 -0.05 0.06 0.15 -0.05 -0.07 0.09 -0.04 7 1 -0.21 0.00 -0.14 -0.11 0.26 0.09 0.15 0.08 0.09 8 1 0.11 -0.06 0.11 -0.16 0.04 0.19 0.26 0.04 0.15 9 1 0.07 0.03 -0.14 -0.05 -0.04 0.28 0.07 0.14 -0.14 10 1 0.07 -0.03 -0.14 0.05 -0.04 -0.28 -0.07 0.14 0.14 11 1 0.11 0.06 0.11 0.16 0.04 -0.19 -0.26 0.04 -0.15 12 1 -0.21 0.00 -0.14 0.11 0.26 -0.09 -0.15 0.08 -0.09 13 1 -0.12 0.01 0.01 -0.09 -0.28 -0.19 0.08 0.16 0.03 14 1 -0.12 -0.01 0.01 0.09 -0.28 0.19 -0.08 0.16 -0.03 15 6 -0.02 0.01 0.00 0.02 -0.02 -0.09 -0.12 -0.08 -0.03 16 6 -0.26 0.11 -0.25 0.02 0.06 -0.03 -0.02 -0.17 0.04 17 6 -0.26 -0.11 -0.25 -0.02 0.06 0.03 0.02 -0.17 -0.04 18 6 -0.02 -0.01 0.00 -0.02 -0.02 0.09 0.12 -0.08 0.03 19 1 0.21 -0.04 0.15 0.07 0.11 -0.04 -0.02 -0.23 0.08 20 1 0.21 0.04 0.15 -0.07 0.11 0.04 0.02 -0.23 -0.08 21 8 0.02 0.00 0.00 0.03 -0.05 -0.18 -0.32 -0.02 -0.15 22 8 0.02 0.00 0.00 -0.03 -0.05 0.18 0.32 -0.02 0.15 23 8 -0.01 0.00 0.03 0.00 -0.07 0.00 0.00 -0.03 0.00 4 5 6 A A A Frequencies -- 152.5831 191.7800 200.3926 Red. masses -- 6.9905 14.8719 2.2399 Frc consts -- 0.0959 0.3223 0.0530 IR Inten -- 6.0892 1.0155 0.9009 Raman Activ -- 0.7450 0.2308 0.6846 Depolar (P) -- 0.2357 0.3735 0.7500 Depolar (U) -- 0.3815 0.5439 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.00 0.10 -0.08 0.00 -0.02 0.01 -0.08 -0.01 2 6 0.14 -0.01 0.06 -0.03 0.00 0.00 0.09 -0.05 0.01 3 6 0.05 0.00 -0.07 -0.01 0.00 0.03 0.13 0.02 0.13 4 6 0.05 0.00 -0.07 -0.01 0.00 0.03 -0.13 0.02 -0.13 5 6 0.14 0.01 0.06 -0.03 0.00 0.00 -0.09 -0.05 -0.01 6 6 0.25 0.00 0.10 -0.08 0.00 -0.02 -0.01 -0.08 0.01 7 1 0.35 0.00 0.17 -0.10 0.01 -0.04 -0.01 -0.10 -0.03 8 1 0.16 -0.01 0.09 0.00 -0.01 0.00 0.12 -0.05 -0.03 9 1 0.10 0.00 -0.17 -0.02 0.00 0.06 0.11 0.25 0.37 10 1 0.10 0.00 -0.17 -0.02 0.00 0.06 -0.11 0.25 -0.37 11 1 0.16 0.01 0.09 0.00 0.01 0.00 -0.12 -0.05 0.03 12 1 0.35 0.00 0.17 -0.10 -0.01 -0.04 0.01 -0.10 0.03 13 1 -0.06 0.00 -0.06 0.02 0.00 0.03 -0.39 -0.14 -0.18 14 1 -0.06 0.00 -0.06 0.02 0.00 0.03 0.39 -0.14 0.18 15 6 -0.11 0.01 -0.01 0.09 0.01 0.05 0.00 0.03 0.00 16 6 0.03 0.00 0.16 0.00 0.00 -0.04 0.00 0.01 -0.01 17 6 0.03 0.00 0.16 0.00 0.00 -0.04 0.00 0.01 0.01 18 6 -0.11 -0.01 -0.01 0.09 -0.01 0.05 0.00 0.03 0.00 19 1 0.06 0.01 0.17 -0.08 0.01 -0.10 0.01 0.02 -0.01 20 1 0.06 -0.01 0.17 -0.08 -0.01 -0.10 -0.01 0.02 0.01 21 8 -0.23 0.02 -0.16 -0.24 0.07 -0.28 -0.02 0.04 0.01 22 8 -0.23 -0.02 -0.16 -0.24 -0.07 -0.28 0.02 0.04 -0.01 23 8 -0.17 0.00 -0.06 0.55 0.00 0.55 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 260.6847 262.9616 405.2340 Red. masses -- 3.6225 3.9807 3.3750 Frc consts -- 0.1450 0.1622 0.3265 IR Inten -- 0.9998 4.2614 0.7894 Raman Activ -- 1.6017 4.9889 11.9977 Depolar (P) -- 0.7500 0.6496 0.4776 Depolar (U) -- 0.8571 0.7876 0.6465 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 0.08 -0.06 0.00 -0.15 0.18 0.00 0.08 2 6 0.19 -0.09 0.16 0.08 0.00 -0.10 -0.10 0.02 -0.05 3 6 0.00 -0.08 -0.06 0.23 0.00 0.09 0.03 -0.01 0.11 4 6 0.00 -0.08 0.06 0.23 0.00 0.09 0.03 0.01 0.11 5 6 -0.19 -0.09 -0.16 0.08 0.00 -0.10 -0.10 -0.02 -0.05 6 6 -0.11 -0.01 -0.08 -0.06 0.00 -0.15 0.18 0.00 0.08 7 1 0.20 -0.01 0.15 -0.18 0.00 -0.24 0.34 0.01 0.21 8 1 0.22 -0.10 0.23 0.11 0.00 -0.12 -0.17 0.03 -0.09 9 1 0.11 -0.11 -0.32 0.14 -0.01 0.26 -0.06 0.01 0.30 10 1 -0.11 -0.11 0.33 0.14 0.01 0.26 -0.06 -0.01 0.30 11 1 -0.22 -0.10 -0.24 0.11 0.00 -0.12 -0.17 -0.03 -0.09 12 1 -0.20 -0.01 -0.15 -0.18 0.00 -0.24 0.34 -0.01 0.21 13 1 0.25 -0.01 0.07 0.39 0.00 0.08 0.22 0.01 0.10 14 1 -0.25 -0.01 -0.07 0.40 0.00 0.08 0.22 -0.01 0.10 15 6 0.04 0.05 -0.03 -0.06 0.00 0.04 -0.03 0.00 -0.05 16 6 -0.03 0.07 -0.05 -0.04 -0.01 0.02 -0.09 -0.01 -0.16 17 6 0.03 0.07 0.05 -0.04 0.01 0.02 -0.09 0.01 -0.16 18 6 -0.04 0.05 0.03 -0.06 0.00 0.04 -0.03 0.00 -0.05 19 1 0.03 0.08 -0.02 -0.08 0.00 -0.01 -0.11 0.00 -0.18 20 1 -0.03 0.08 0.02 -0.08 0.00 -0.01 -0.11 0.00 -0.18 21 8 0.06 0.04 -0.03 -0.10 0.02 0.07 -0.03 0.02 0.05 22 8 -0.06 0.04 0.03 -0.10 -0.02 0.07 -0.03 -0.02 0.05 23 8 0.00 0.04 0.00 -0.06 0.00 0.02 0.05 0.00 -0.02 10 11 12 A A A Frequencies -- 438.4426 492.2108 594.3500 Red. masses -- 9.3485 6.0681 5.4991 Frc consts -- 1.0588 0.8662 1.1445 IR Inten -- 13.0734 1.9538 1.4421 Raman Activ -- 1.2362 9.6712 2.2517 Depolar (P) -- 0.7461 0.7500 0.7500 Depolar (U) -- 0.8546 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.02 0.07 -0.01 0.00 -0.06 -0.18 0.18 2 6 -0.04 0.00 -0.07 0.00 -0.01 -0.05 -0.11 -0.06 0.12 3 6 0.05 0.00 0.06 0.03 -0.07 -0.02 -0.16 0.20 0.10 4 6 0.05 0.00 0.06 -0.03 -0.07 0.02 0.16 0.20 -0.10 5 6 -0.04 0.00 -0.07 0.00 -0.01 0.05 0.11 -0.06 -0.12 6 6 0.06 0.00 -0.02 -0.07 -0.01 0.00 0.06 -0.18 -0.18 7 1 0.09 0.01 0.01 0.15 -0.06 0.02 0.00 -0.04 0.31 8 1 -0.12 0.02 -0.12 0.00 -0.02 0.00 0.08 -0.08 -0.07 9 1 -0.02 0.00 0.21 0.03 -0.07 -0.01 -0.18 0.13 0.08 10 1 -0.02 0.00 0.21 -0.03 -0.07 0.01 0.18 0.13 -0.08 11 1 -0.12 -0.02 -0.12 0.00 -0.02 0.00 -0.08 -0.08 0.07 12 1 0.09 -0.01 0.01 -0.15 -0.06 -0.02 0.00 -0.04 -0.31 13 1 0.20 0.00 0.06 -0.05 -0.06 0.03 0.20 0.15 -0.13 14 1 0.20 0.00 0.06 0.05 -0.06 -0.03 -0.20 0.15 0.13 15 6 -0.08 -0.02 0.09 0.12 0.07 0.16 -0.02 0.05 0.03 16 6 -0.18 0.03 0.09 0.22 -0.04 0.30 -0.05 -0.06 0.05 17 6 -0.18 -0.03 0.09 -0.22 -0.04 -0.30 0.05 -0.06 -0.05 18 6 -0.08 0.02 0.09 -0.12 0.07 -0.16 0.02 0.05 -0.03 19 1 -0.27 -0.01 0.07 0.19 -0.20 0.41 -0.09 -0.16 0.11 20 1 -0.27 0.01 0.07 -0.19 -0.20 -0.41 0.09 -0.16 -0.11 21 8 0.25 -0.22 -0.25 0.03 0.04 -0.14 0.08 0.00 -0.06 22 8 0.25 0.22 -0.25 -0.03 0.04 0.14 -0.08 0.00 0.06 23 8 -0.21 0.00 0.24 0.00 0.06 0.00 0.00 0.06 0.00 13 14 15 A A A Frequencies -- 618.4791 636.1710 649.6172 Red. masses -- 2.7262 5.6505 4.4130 Frc consts -- 0.6144 1.3474 1.0972 IR Inten -- 0.1354 0.0790 5.3496 Raman Activ -- 3.7709 13.8017 2.0720 Depolar (P) -- 0.7500 0.2680 0.7500 Depolar (U) -- 0.8571 0.4228 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.02 0.10 -0.12 0.03 0.20 -0.12 -0.06 0.02 2 6 -0.10 0.03 -0.06 0.03 0.29 0.02 0.01 -0.04 0.08 3 6 -0.04 -0.01 0.02 0.16 0.06 -0.12 -0.04 0.05 0.02 4 6 0.04 -0.01 -0.02 0.16 -0.06 -0.12 0.04 0.05 -0.02 5 6 0.10 0.03 0.06 0.03 -0.29 0.02 -0.01 -0.04 -0.08 6 6 -0.20 -0.02 -0.10 -0.12 -0.03 0.20 0.12 -0.06 -0.02 7 1 0.48 -0.07 0.27 -0.04 -0.20 0.09 -0.25 0.02 -0.02 8 1 -0.03 0.02 -0.02 0.17 0.27 0.05 0.02 -0.03 -0.03 9 1 -0.13 -0.02 0.21 0.15 -0.11 -0.22 0.02 0.02 -0.14 10 1 0.13 -0.02 -0.21 0.15 0.11 -0.22 -0.02 0.02 0.14 11 1 0.03 0.02 0.02 0.17 -0.27 0.05 -0.02 -0.03 0.03 12 1 -0.48 -0.07 -0.27 -0.04 0.20 0.09 0.25 0.02 0.02 13 1 -0.14 -0.05 -0.02 -0.09 0.02 -0.08 0.19 0.07 -0.02 14 1 0.14 -0.05 0.02 -0.09 -0.02 -0.08 -0.19 0.07 0.02 15 6 0.02 -0.03 -0.04 -0.04 -0.05 -0.04 0.15 -0.09 -0.04 16 6 0.05 0.04 -0.03 -0.06 -0.02 -0.06 0.19 0.12 0.01 17 6 -0.05 0.04 0.03 -0.06 0.02 -0.06 -0.19 0.12 -0.01 18 6 -0.02 -0.03 0.04 -0.04 0.05 -0.04 -0.15 -0.09 0.04 19 1 0.05 0.14 -0.11 -0.14 0.01 -0.14 0.38 0.28 -0.03 20 1 -0.05 0.14 0.11 -0.14 -0.01 -0.14 -0.38 0.28 0.03 21 8 -0.04 0.01 0.04 0.00 -0.07 0.01 -0.13 0.04 0.08 22 8 0.04 0.01 -0.04 0.00 0.07 0.01 0.13 0.04 -0.08 23 8 0.00 -0.04 0.00 0.03 0.00 0.01 0.00 -0.10 0.00 16 17 18 A A A Frequencies -- 684.5945 799.7911 816.0658 Red. masses -- 10.3714 8.4722 3.2243 Frc consts -- 2.8639 3.1930 1.2651 IR Inten -- 2.7256 15.0989 59.4965 Raman Activ -- 11.0788 0.5320 2.4691 Depolar (P) -- 0.1366 0.7500 0.3548 Depolar (U) -- 0.2404 0.8571 0.5238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.06 0.01 -0.03 0.02 -0.04 0.01 -0.01 2 6 -0.02 0.11 -0.01 0.02 0.00 0.02 0.01 0.00 0.00 3 6 0.04 0.02 -0.03 0.00 0.00 0.02 -0.02 0.03 0.01 4 6 0.04 -0.02 -0.03 0.00 0.00 -0.02 -0.02 -0.03 0.01 5 6 -0.02 -0.11 -0.01 -0.02 0.00 -0.02 0.01 0.00 0.00 6 6 -0.02 0.00 0.06 -0.01 -0.03 -0.02 -0.04 -0.01 -0.01 7 1 -0.05 -0.07 -0.01 0.03 -0.03 0.04 0.22 -0.04 0.14 8 1 -0.11 0.14 -0.11 -0.07 0.02 -0.09 0.22 -0.05 0.12 9 1 0.01 -0.02 0.00 0.03 0.00 -0.03 -0.03 0.03 0.04 10 1 0.01 0.02 0.00 -0.03 0.00 0.03 -0.03 -0.03 0.04 11 1 -0.11 -0.14 -0.11 0.07 0.02 0.09 0.22 0.05 0.12 12 1 -0.05 0.07 -0.01 -0.03 -0.03 -0.04 0.22 0.04 0.14 13 1 0.01 0.02 -0.01 0.05 -0.02 -0.02 0.02 -0.01 0.02 14 1 0.01 -0.02 -0.01 -0.05 -0.02 0.02 0.02 0.01 0.02 15 6 0.04 0.35 0.07 -0.17 -0.04 0.26 0.18 -0.04 0.20 16 6 0.00 0.05 -0.05 -0.13 0.36 0.14 -0.04 -0.01 -0.04 17 6 0.00 -0.05 -0.05 0.13 0.36 -0.14 -0.04 0.01 -0.04 18 6 0.04 -0.35 0.07 0.17 -0.04 -0.26 0.18 0.04 0.20 19 1 -0.21 -0.22 0.07 -0.04 0.31 0.24 -0.42 0.03 -0.29 20 1 -0.21 0.22 0.07 0.04 0.31 -0.24 -0.42 -0.03 -0.29 21 8 0.10 0.39 -0.07 -0.08 -0.22 0.01 -0.05 -0.01 -0.05 22 8 0.10 -0.39 -0.07 0.08 -0.22 -0.01 -0.05 0.01 -0.05 23 8 -0.23 0.00 0.12 0.00 -0.03 0.00 -0.05 0.00 -0.13 19 20 21 A A A Frequencies -- 832.0667 844.5855 862.1311 Red. masses -- 1.4320 7.7669 3.5176 Frc consts -- 0.5841 3.2643 1.5404 IR Inten -- 20.6469 0.2425 2.7174 Raman Activ -- 8.0217 13.4879 19.8437 Depolar (P) -- 0.2253 0.7500 0.0035 Depolar (U) -- 0.3677 0.8571 0.0070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.03 0.00 0.02 -0.02 0.04 0.00 -0.07 2 6 0.01 -0.05 0.01 -0.01 0.01 -0.01 0.08 0.16 -0.06 3 6 0.00 0.02 0.01 -0.03 0.00 0.00 -0.15 0.20 0.10 4 6 0.00 -0.02 0.01 0.03 0.00 0.00 -0.15 -0.20 0.10 5 6 0.01 0.05 0.01 0.01 0.01 0.01 0.08 -0.16 -0.06 6 6 -0.05 -0.02 -0.03 0.00 0.02 0.02 0.04 0.00 -0.07 7 1 0.35 -0.02 0.22 0.04 0.00 0.00 0.08 -0.09 -0.11 8 1 0.41 -0.13 0.29 0.00 0.01 -0.01 0.31 0.14 -0.13 9 1 0.00 0.00 -0.01 -0.07 -0.01 0.08 -0.18 0.21 0.16 10 1 0.00 0.00 -0.01 0.07 -0.01 -0.08 -0.18 -0.21 0.16 11 1 0.41 0.13 0.29 0.00 0.01 0.01 0.31 -0.14 -0.13 12 1 0.35 0.02 0.22 -0.04 0.00 0.00 0.08 0.09 -0.11 13 1 0.00 -0.04 0.00 -0.04 -0.02 -0.01 -0.02 -0.16 0.11 14 1 0.00 0.04 0.00 0.04 -0.02 0.01 -0.02 0.16 0.11 15 6 -0.06 0.02 -0.06 0.34 -0.04 0.32 0.00 0.00 0.00 16 6 0.02 -0.03 -0.01 -0.15 -0.02 -0.19 0.00 0.02 0.01 17 6 0.02 0.03 -0.01 0.15 -0.02 0.19 0.00 -0.02 0.01 18 6 -0.06 -0.02 -0.06 -0.34 -0.04 -0.32 0.00 0.00 0.00 19 1 -0.16 -0.01 -0.12 -0.33 -0.05 -0.27 0.23 -0.03 0.18 20 1 -0.16 0.01 -0.12 0.33 -0.05 0.27 0.23 0.03 0.18 21 8 0.03 0.01 0.01 -0.08 0.04 -0.09 0.00 0.00 0.00 22 8 0.03 -0.01 0.01 0.08 0.04 0.09 0.00 0.00 0.00 23 8 0.00 0.00 0.05 0.00 -0.01 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 886.7722 932.1827 952.9081 Red. masses -- 1.2231 7.8917 1.7330 Frc consts -- 0.5667 4.0404 0.9271 IR Inten -- 24.0910 1.4286 7.0881 Raman Activ -- 5.7615 5.1625 3.1644 Depolar (P) -- 0.6540 0.6501 0.7500 Depolar (U) -- 0.7908 0.7879 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.03 -0.11 2 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.03 -0.02 -0.02 3 6 0.02 0.02 0.08 -0.01 0.00 0.01 -0.13 0.00 0.03 4 6 0.02 -0.02 0.08 -0.01 0.00 0.01 0.13 0.00 -0.03 5 6 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.02 0.02 6 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.02 0.03 0.11 7 1 -0.11 0.06 -0.07 -0.01 0.01 0.00 0.19 -0.10 -0.05 8 1 -0.04 0.00 -0.08 -0.05 0.01 -0.03 0.48 -0.11 0.29 9 1 0.10 -0.24 -0.31 0.02 -0.04 -0.09 -0.21 -0.04 0.18 10 1 0.10 0.24 -0.31 0.02 0.04 -0.09 0.21 -0.04 -0.18 11 1 -0.04 0.00 -0.08 -0.05 -0.01 -0.03 -0.48 -0.11 -0.29 12 1 -0.11 -0.06 -0.07 -0.01 -0.01 0.00 -0.19 -0.10 0.05 13 1 -0.35 -0.33 -0.02 -0.09 -0.07 -0.01 -0.02 -0.08 -0.06 14 1 -0.35 0.33 -0.02 -0.09 0.07 -0.01 0.02 -0.08 0.06 15 6 -0.01 0.00 -0.01 0.01 -0.07 0.09 -0.01 0.00 -0.01 16 6 0.00 -0.01 0.00 0.29 -0.02 -0.28 0.01 0.02 0.01 17 6 0.00 0.01 0.00 0.29 0.02 -0.28 -0.01 0.02 -0.01 18 6 -0.01 0.00 -0.01 0.01 0.07 0.09 0.01 0.00 0.01 19 1 -0.21 0.03 -0.15 0.39 -0.18 -0.12 0.02 0.02 0.02 20 1 -0.21 -0.03 -0.15 0.39 0.18 -0.12 -0.02 0.02 -0.02 21 8 0.00 0.00 0.00 -0.07 -0.09 0.03 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.07 0.09 0.03 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.31 0.00 0.26 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 960.9995 961.9761 1014.0530 Red. masses -- 2.3709 1.2661 7.5545 Frc consts -- 1.2901 0.6903 4.5770 IR Inten -- 0.6046 69.5381 95.5741 Raman Activ -- 3.0588 10.5223 0.2218 Depolar (P) -- 0.7500 0.4152 0.7500 Depolar (U) -- 0.8571 0.5868 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.01 0.04 0.01 0.03 0.02 0.01 -0.01 2 6 0.10 0.16 -0.01 0.05 0.00 0.01 -0.01 -0.03 0.00 3 6 -0.08 -0.05 0.09 -0.05 0.00 -0.01 0.00 0.01 -0.01 4 6 0.08 -0.05 -0.09 -0.05 0.00 -0.01 0.00 0.01 0.01 5 6 -0.10 0.16 0.01 0.05 0.00 0.01 0.01 -0.03 0.00 6 6 -0.04 -0.07 -0.01 0.04 -0.01 0.03 -0.02 0.01 0.01 7 1 -0.12 -0.20 -0.21 -0.32 0.06 -0.19 0.02 0.02 -0.01 8 1 -0.09 0.22 -0.31 0.04 0.00 0.02 -0.05 -0.03 0.03 9 1 -0.07 -0.17 0.00 -0.03 0.20 0.12 -0.01 0.04 0.04 10 1 0.07 -0.17 0.00 -0.03 -0.20 0.12 0.01 0.04 -0.04 11 1 0.09 0.22 0.31 0.04 0.00 0.02 0.05 -0.03 -0.03 12 1 0.12 -0.20 0.21 -0.32 -0.06 -0.19 -0.02 0.02 0.01 13 1 0.27 -0.21 -0.16 0.09 0.17 0.05 -0.06 0.02 0.02 14 1 -0.27 -0.21 0.16 0.09 -0.17 0.05 0.06 0.02 -0.02 15 6 0.01 0.00 -0.02 -0.02 0.00 -0.03 0.01 0.12 -0.03 16 6 -0.02 -0.01 0.00 0.04 -0.02 0.00 -0.15 0.05 0.12 17 6 0.02 -0.01 0.00 0.03 0.02 0.00 0.15 0.05 -0.12 18 6 -0.01 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.12 0.03 19 1 0.04 -0.06 0.08 -0.37 0.08 -0.32 -0.26 -0.27 0.34 20 1 -0.04 -0.06 -0.08 -0.37 -0.08 -0.32 0.26 -0.27 -0.34 21 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.17 0.03 22 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.17 -0.03 23 8 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.54 0.00 28 29 30 A A A Frequencies -- 1072.5298 1073.4892 1105.5446 Red. masses -- 2.8707 1.5557 2.1428 Frc consts -- 1.9456 1.0562 1.5431 IR Inten -- 9.6749 16.0463 30.9426 Raman Activ -- 8.8616 8.9905 0.0223 Depolar (P) -- 0.2968 0.7500 0.7500 Depolar (U) -- 0.4578 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.12 -0.10 0.05 0.03 -0.03 0.13 0.05 -0.04 2 6 0.01 0.14 0.02 0.01 -0.06 0.02 0.01 -0.11 0.00 3 6 -0.04 -0.18 0.05 -0.05 0.03 -0.02 -0.06 0.04 0.07 4 6 -0.04 0.18 0.05 0.05 0.03 0.02 0.06 0.04 -0.07 5 6 0.01 -0.14 0.02 -0.01 -0.06 -0.02 -0.01 -0.11 0.00 6 6 0.05 -0.12 -0.10 -0.05 0.03 0.03 -0.13 0.05 0.04 7 1 0.04 0.13 -0.13 -0.07 0.03 -0.12 -0.32 0.11 -0.32 8 1 0.04 0.11 0.44 -0.28 -0.01 -0.09 -0.21 -0.07 -0.07 9 1 -0.05 -0.25 0.03 -0.10 0.06 0.12 -0.01 0.06 -0.03 10 1 -0.05 0.25 0.03 0.10 0.06 -0.12 0.01 0.06 0.03 11 1 0.04 -0.11 0.44 0.28 -0.01 0.09 0.21 -0.07 0.07 12 1 0.04 -0.13 -0.13 0.07 0.03 0.12 0.32 0.11 0.32 13 1 -0.19 0.24 0.08 -0.15 0.03 0.03 0.10 0.06 -0.07 14 1 -0.19 -0.24 0.08 0.15 0.03 -0.03 -0.10 0.06 0.07 15 6 0.00 0.00 0.01 0.05 -0.03 -0.04 -0.04 0.03 0.04 16 6 -0.01 -0.01 -0.01 -0.07 0.01 -0.01 0.07 -0.02 0.00 17 6 -0.01 0.01 -0.01 0.07 0.01 0.01 -0.07 -0.02 0.00 18 6 0.00 0.00 0.01 -0.05 -0.03 0.04 0.04 0.03 -0.04 19 1 0.02 -0.08 0.07 0.38 -0.15 0.39 -0.22 0.14 -0.30 20 1 0.02 0.08 0.07 -0.38 -0.15 -0.39 0.22 0.14 0.30 21 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 -0.03 0.00 31 32 33 A A A Frequencies -- 1119.9218 1148.3590 1164.4256 Red. masses -- 1.3556 1.5191 1.4037 Frc consts -- 1.0017 1.1803 1.1214 IR Inten -- 5.4766 0.3519 18.3143 Raman Activ -- 1.4136 0.9198 18.1389 Depolar (P) -- 0.1769 0.7500 0.3008 Depolar (U) -- 0.3006 0.8571 0.4625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 -0.03 0.03 -0.08 0.02 0.02 -0.01 2 6 0.07 0.02 0.02 0.00 -0.04 0.00 -0.05 0.01 0.01 3 6 -0.02 -0.05 0.02 0.02 0.02 0.10 0.02 0.03 -0.02 4 6 -0.02 0.05 0.02 -0.02 0.02 -0.10 0.02 -0.03 -0.02 5 6 0.07 -0.02 0.02 0.00 -0.04 0.00 -0.05 -0.01 0.01 6 6 -0.05 0.01 -0.03 0.03 0.03 0.08 0.02 -0.02 -0.01 7 1 0.33 -0.14 0.15 0.45 -0.07 0.18 -0.09 0.10 -0.04 8 1 -0.30 0.11 -0.29 -0.24 0.01 -0.13 0.09 -0.03 0.20 9 1 0.02 0.03 -0.01 0.14 -0.03 -0.20 -0.02 -0.05 0.01 10 1 0.02 -0.03 -0.01 -0.14 -0.03 0.20 -0.02 0.05 0.01 11 1 -0.30 -0.11 -0.29 0.24 0.01 0.13 0.09 0.03 0.20 12 1 0.33 0.14 0.15 -0.45 -0.07 -0.18 -0.09 -0.10 -0.04 13 1 -0.08 0.12 0.05 0.25 0.07 -0.08 0.04 -0.07 -0.03 14 1 -0.08 -0.12 0.05 -0.25 0.07 0.08 0.04 0.07 -0.03 15 6 0.00 0.00 -0.02 -0.02 0.02 0.02 0.05 -0.02 -0.03 16 6 0.02 0.04 0.02 0.01 -0.02 -0.03 -0.03 0.07 0.02 17 6 0.02 -0.04 0.02 -0.01 -0.02 0.03 -0.03 -0.07 0.02 18 6 0.00 0.00 -0.02 0.02 0.02 -0.02 0.05 0.02 -0.03 19 1 -0.04 0.27 -0.21 0.17 0.01 0.04 0.25 0.54 -0.22 20 1 -0.04 -0.27 -0.21 -0.17 0.01 -0.04 0.25 -0.54 -0.22 21 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.00 22 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 23 8 -0.01 0.00 0.02 0.00 -0.02 0.00 -0.05 0.00 0.04 34 35 36 A A A Frequencies -- 1167.2467 1181.8354 1185.9847 Red. masses -- 2.4015 1.8474 1.6200 Frc consts -- 1.9278 1.5203 1.3425 IR Inten -- 64.8056 1.5900 1.9183 Raman Activ -- 0.9666 9.7990 1.3223 Depolar (P) -- 0.7500 0.3940 0.7500 Depolar (U) -- 0.8571 0.5653 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.00 0.11 -0.07 -0.06 0.01 -0.02 2 6 0.01 0.03 0.01 -0.01 0.01 0.08 0.09 -0.01 0.05 3 6 -0.02 -0.01 -0.05 0.03 0.11 -0.03 -0.07 0.00 -0.08 4 6 0.02 -0.01 0.05 0.03 -0.11 -0.03 0.07 0.00 0.08 5 6 -0.01 0.03 -0.01 -0.01 -0.01 0.08 -0.09 -0.01 -0.05 6 6 0.00 -0.02 -0.03 0.00 -0.11 -0.07 0.06 0.01 0.02 7 1 -0.11 -0.01 -0.04 0.08 0.37 0.15 0.23 -0.03 0.16 8 1 0.06 0.02 0.05 -0.42 0.07 0.11 -0.32 0.08 -0.24 9 1 -0.07 0.01 0.08 0.09 0.25 -0.04 -0.16 0.09 0.21 10 1 0.07 0.01 -0.08 0.09 -0.25 -0.04 0.16 0.09 -0.21 11 1 -0.06 0.02 -0.05 -0.42 -0.07 0.11 0.32 0.08 0.24 12 1 0.11 -0.01 0.04 0.08 -0.37 0.15 -0.23 -0.03 -0.16 13 1 -0.14 -0.04 0.04 0.07 -0.08 -0.02 -0.23 -0.11 0.04 14 1 0.14 -0.03 -0.04 0.07 0.08 -0.02 0.23 -0.11 -0.04 15 6 -0.10 0.09 0.12 -0.01 0.01 0.00 -0.01 0.01 0.00 16 6 0.05 -0.05 -0.12 0.01 -0.01 0.00 0.04 -0.01 0.02 17 6 -0.05 -0.05 0.12 0.01 0.01 0.00 -0.04 -0.01 -0.02 18 6 0.10 0.09 -0.12 -0.01 -0.01 0.00 0.01 0.01 0.00 19 1 0.60 0.14 0.02 -0.09 -0.10 0.01 -0.20 0.08 -0.19 20 1 -0.60 0.14 -0.02 -0.09 0.10 0.01 0.20 0.08 0.19 21 8 0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.09 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1301.7798 1310.5446 1324.8976 Red. masses -- 1.2276 2.4169 1.4291 Frc consts -- 1.2257 2.4457 1.4780 IR Inten -- 1.7947 234.1685 85.2114 Raman Activ -- 12.0414 49.5158 2.7500 Depolar (P) -- 0.7500 0.2581 0.2449 Depolar (U) -- 0.8571 0.4103 0.3935 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.03 -0.02 0.04 0.02 0.00 0.02 0.01 2 6 0.03 -0.04 -0.06 0.02 -0.01 -0.03 -0.01 0.00 -0.01 3 6 -0.01 -0.01 0.01 0.00 -0.02 0.01 0.01 0.00 0.00 4 6 0.01 -0.01 -0.01 0.00 0.02 0.01 0.01 0.00 0.00 5 6 -0.03 -0.04 0.06 0.02 0.01 -0.03 -0.01 0.00 -0.01 6 6 0.01 0.04 -0.03 -0.02 -0.04 0.02 0.00 -0.02 0.01 7 1 -0.07 0.35 0.21 -0.06 0.37 0.22 -0.09 0.38 0.20 8 1 0.29 -0.06 -0.46 0.18 -0.02 -0.31 0.26 -0.02 -0.29 9 1 -0.03 -0.09 0.00 0.05 0.05 -0.04 0.02 -0.02 -0.03 10 1 0.03 -0.09 0.00 0.05 -0.05 -0.04 0.02 0.02 -0.03 11 1 -0.29 -0.06 0.46 0.18 0.02 -0.31 0.26 0.02 -0.29 12 1 0.07 0.35 -0.21 -0.06 -0.37 0.22 -0.09 -0.38 0.20 13 1 0.02 -0.03 -0.02 -0.11 0.19 0.08 -0.14 0.25 0.10 14 1 -0.02 -0.03 0.02 -0.11 -0.19 0.08 -0.14 -0.25 0.10 15 6 0.00 0.00 0.00 0.14 -0.07 -0.12 -0.08 0.04 0.08 16 6 -0.01 0.00 0.00 -0.07 -0.05 0.03 0.02 0.02 -0.03 17 6 0.01 0.00 0.00 -0.07 0.05 0.03 0.02 -0.02 -0.03 18 6 0.00 0.00 0.00 0.14 0.07 -0.12 -0.08 -0.04 0.08 19 1 0.05 -0.01 0.03 -0.02 -0.17 0.16 0.14 0.14 -0.06 20 1 -0.05 -0.01 -0.03 -0.02 0.17 0.16 0.14 -0.14 -0.06 21 8 0.00 0.00 0.00 -0.02 0.03 0.02 0.01 -0.01 -0.01 22 8 0.00 0.00 0.00 -0.02 -0.03 0.02 0.01 0.01 -0.01 23 8 0.00 0.00 0.00 -0.09 0.00 0.08 0.05 0.00 -0.05 40 41 42 A A A Frequencies -- 1381.9380 1411.5310 1429.9869 Red. masses -- 1.1093 1.7972 1.0827 Frc consts -- 1.2482 2.1097 1.3044 IR Inten -- 4.0053 17.9508 1.2329 Raman Activ -- 9.9827 39.7052 5.5571 Depolar (P) -- 0.6904 0.2825 0.7500 Depolar (U) -- 0.8169 0.4405 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.04 -0.07 -0.07 0.01 0.00 -0.01 2 6 -0.03 -0.01 -0.03 -0.08 0.00 0.07 -0.02 0.00 -0.02 3 6 0.02 0.00 0.04 0.05 0.09 -0.02 -0.03 0.00 -0.04 4 6 0.02 0.00 0.04 0.05 -0.09 -0.02 0.03 0.00 0.04 5 6 -0.03 0.01 -0.03 -0.08 0.00 0.07 0.02 0.00 0.02 6 6 0.01 0.01 0.00 0.04 0.07 -0.07 -0.01 0.00 0.01 7 1 0.02 -0.16 -0.09 0.05 -0.13 -0.10 0.00 0.03 0.01 8 1 -0.01 -0.03 0.14 0.02 0.00 -0.04 0.03 -0.01 -0.01 9 1 0.30 0.43 -0.23 -0.13 -0.25 0.09 0.18 0.45 -0.12 10 1 0.30 -0.43 -0.23 -0.12 0.25 0.09 -0.18 0.45 0.12 11 1 -0.01 0.03 0.14 0.02 0.00 -0.04 -0.03 -0.01 0.01 12 1 0.02 0.16 -0.09 0.05 0.13 -0.10 0.00 0.03 -0.01 13 1 -0.18 0.22 0.13 -0.26 0.44 0.19 0.13 -0.45 -0.13 14 1 -0.18 -0.22 0.13 -0.26 -0.44 0.19 -0.14 -0.45 0.13 15 6 0.00 0.00 0.01 0.01 -0.01 -0.03 0.00 0.00 0.00 16 6 -0.02 -0.01 -0.01 0.02 0.03 0.02 0.00 0.01 -0.01 17 6 -0.02 0.01 -0.01 0.02 -0.03 0.02 0.00 0.01 0.01 18 6 0.00 0.00 0.01 0.01 0.01 -0.03 0.00 0.00 0.00 19 1 0.09 0.04 0.01 -0.18 -0.10 0.02 0.00 -0.06 0.04 20 1 0.09 -0.04 0.01 -0.18 0.10 0.02 0.00 -0.06 -0.04 21 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1456.9997 1517.2319 1533.1723 Red. masses -- 1.6120 1.3735 1.4124 Frc consts -- 2.0162 1.8628 1.9561 IR Inten -- 0.0005 5.6818 2.7744 Raman Activ -- 0.5617 0.2048 0.5705 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 -0.06 -0.01 2 6 -0.01 0.00 0.00 0.00 -0.02 0.00 0.07 0.02 -0.08 3 6 0.01 0.01 -0.01 0.07 0.09 -0.05 -0.04 -0.01 0.03 4 6 -0.01 0.01 0.01 -0.07 0.09 0.05 0.04 -0.01 -0.03 5 6 0.01 0.00 0.00 0.00 -0.02 0.00 -0.07 0.02 0.08 6 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 -0.06 0.01 7 1 0.01 -0.02 -0.01 -0.02 0.11 0.04 -0.09 0.42 0.26 8 1 0.02 0.00 0.00 -0.09 -0.02 0.11 -0.25 0.03 0.39 9 1 0.02 0.03 -0.01 -0.20 -0.41 0.14 0.03 0.06 -0.05 10 1 -0.02 0.03 0.01 0.20 -0.41 -0.14 -0.03 0.06 0.05 11 1 -0.02 0.00 0.00 0.09 -0.02 -0.11 0.25 0.03 -0.39 12 1 -0.01 -0.02 0.01 0.02 0.11 -0.04 0.09 0.42 -0.26 13 1 0.03 -0.08 -0.03 0.21 -0.40 -0.15 -0.03 0.07 0.00 14 1 -0.03 -0.08 0.03 -0.21 -0.40 0.15 0.03 0.07 0.00 15 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.10 -0.07 0.10 0.01 0.00 -0.01 -0.01 0.00 0.01 17 6 0.10 -0.07 -0.10 -0.01 0.00 0.01 0.01 0.00 -0.01 18 6 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.26 0.58 -0.24 -0.01 -0.02 0.01 0.02 0.02 0.00 20 1 -0.26 0.58 0.24 0.01 -0.02 -0.01 -0.02 0.02 0.00 21 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1549.1456 1606.6054 1653.2047 Red. masses -- 2.4006 1.7334 1.1184 Frc consts -- 3.3943 2.6362 1.8009 IR Inten -- 40.8500 5.1434 7.5801 Raman Activ -- 84.4974 2.3578 19.2144 Depolar (P) -- 0.3088 0.7368 0.7500 Depolar (U) -- 0.4719 0.8484 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.04 0.02 0.09 -0.03 0.01 -0.02 -0.03 2 6 -0.06 0.06 0.03 -0.07 0.00 0.11 0.00 0.01 0.02 3 6 0.00 -0.07 0.01 0.01 -0.03 -0.01 0.03 -0.04 -0.03 4 6 0.00 0.07 0.01 0.01 0.03 -0.01 -0.04 -0.04 0.03 5 6 -0.06 -0.06 0.03 -0.07 0.00 0.11 0.00 0.01 -0.02 6 6 0.01 0.08 -0.04 0.02 -0.09 -0.03 -0.01 -0.02 0.03 7 1 -0.02 0.18 0.12 0.10 -0.25 -0.24 -0.01 0.10 0.03 8 1 0.21 0.04 -0.07 0.28 0.00 -0.44 0.02 0.01 -0.03 9 1 0.17 0.31 -0.07 0.07 0.11 -0.02 -0.10 0.24 0.42 10 1 0.17 -0.31 -0.07 0.07 -0.11 -0.02 0.10 0.24 -0.42 11 1 0.21 -0.04 -0.07 0.28 0.00 -0.44 -0.02 0.01 0.03 12 1 -0.02 -0.18 0.12 0.10 0.25 -0.24 0.01 0.10 -0.03 13 1 0.08 -0.24 -0.11 0.09 -0.15 -0.09 0.44 0.21 0.08 14 1 0.08 0.24 -0.11 0.09 0.15 -0.09 -0.44 0.21 -0.08 15 6 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.04 0.19 0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 17 6 0.04 -0.19 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 18 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.32 -0.15 0.13 0.04 0.03 -0.05 0.01 0.00 0.00 20 1 -0.32 0.15 0.13 0.04 -0.03 -0.05 -0.01 0.00 0.00 21 8 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 8 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1661.3955 1685.1851 1721.6017 Red. masses -- 2.7360 1.2837 2.9323 Frc consts -- 4.4495 2.1479 5.1206 IR Inten -- 12.8173 4.9353 12.9198 Raman Activ -- 16.8145 18.4782 7.8298 Depolar (P) -- 0.5648 0.6605 0.7500 Depolar (U) -- 0.7219 0.7955 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.18 0.07 0.01 -0.07 -0.03 -0.08 0.11 0.17 2 6 0.02 -0.07 -0.05 -0.02 0.03 0.03 0.09 -0.07 -0.16 3 6 -0.03 0.05 0.02 -0.04 0.01 0.03 0.00 0.01 0.01 4 6 -0.03 -0.05 0.02 -0.04 -0.01 0.03 0.00 0.01 -0.01 5 6 0.02 0.07 -0.05 -0.02 -0.03 0.03 -0.09 -0.07 0.16 6 6 -0.02 -0.18 0.07 0.01 0.07 -0.03 0.08 0.11 -0.17 7 1 0.05 -0.23 -0.17 -0.01 0.08 0.06 0.01 -0.46 -0.13 8 1 0.00 -0.07 -0.07 0.00 0.04 0.01 -0.16 -0.09 0.20 9 1 0.03 -0.25 -0.29 0.12 -0.18 -0.42 -0.06 0.06 0.17 10 1 0.03 0.25 -0.29 0.12 0.18 -0.42 0.06 0.06 -0.17 11 1 0.00 0.07 -0.07 0.00 -0.04 0.01 0.16 -0.09 -0.20 12 1 0.05 0.23 -0.17 -0.01 -0.08 0.06 -0.01 -0.46 0.13 13 1 0.26 0.24 0.10 0.47 0.15 0.05 0.27 0.00 -0.03 14 1 0.26 -0.24 0.10 0.47 -0.15 0.05 -0.27 0.00 0.03 15 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.17 -0.01 0.00 -0.05 0.01 -0.01 0.00 0.00 17 6 0.01 -0.17 -0.01 0.00 0.05 0.01 0.01 0.00 0.00 18 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.12 -0.07 0.15 0.01 0.01 -0.05 0.03 0.00 0.02 20 1 -0.12 0.07 0.15 0.01 -0.01 -0.05 -0.03 0.00 -0.02 21 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1979.9636 2064.5049 3204.1030 Red. masses -- 12.7494 12.3283 1.0681 Frc consts -- 29.4479 30.9589 6.4608 IR Inten -- 655.9596 253.3869 14.9094 Raman Activ -- 21.6696 81.6158 53.2440 Depolar (P) -- 0.7500 0.1510 0.7500 Depolar (U) -- 0.8571 0.2624 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.01 5 6 0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 7 1 0.01 0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.00 8 1 0.05 0.00 0.00 0.04 0.01 0.00 0.00 0.02 0.00 9 1 0.01 0.01 -0.01 0.01 0.02 0.00 0.58 -0.20 0.28 10 1 -0.01 0.01 0.01 0.01 -0.02 0.00 -0.58 -0.20 -0.28 11 1 -0.05 0.00 0.00 0.04 -0.01 0.00 0.00 0.02 0.00 12 1 -0.01 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.06 0.19 14 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.06 -0.19 15 6 0.24 0.51 -0.15 0.20 0.54 -0.12 0.00 0.00 0.00 16 6 -0.02 -0.06 0.02 -0.04 -0.05 0.02 0.00 0.00 0.00 17 6 0.02 -0.06 -0.02 -0.04 0.05 0.02 0.00 0.00 0.00 18 6 -0.24 0.51 0.15 0.20 -0.54 -0.12 0.00 0.00 0.00 19 1 0.06 0.09 -0.05 0.08 0.13 -0.03 0.00 0.00 0.00 20 1 -0.06 0.09 0.05 0.08 -0.13 -0.03 0.00 0.00 0.00 21 8 -0.14 -0.34 0.08 -0.12 -0.31 0.07 0.00 0.00 0.00 22 8 0.14 -0.34 -0.08 -0.12 0.31 0.07 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3223.2458 3246.0169 3268.3699 Red. masses -- 1.0643 1.0941 1.0987 Frc consts -- 6.5149 6.7924 6.9147 IR Inten -- 28.1403 8.5255 27.0089 Raman Activ -- 207.2892 32.5559 78.8786 Depolar (P) -- 0.1383 0.7500 0.7159 Depolar (U) -- 0.2431 0.8571 0.8345 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 -0.04 0.02 0.00 0.02 0.01 0.06 -0.02 -0.01 -0.06 4 6 -0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.02 0.01 -0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 9 1 0.56 -0.19 0.27 -0.16 0.06 -0.06 0.23 -0.09 0.10 10 1 0.56 0.19 0.27 0.16 0.06 0.06 0.23 0.09 0.10 11 1 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.03 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.09 -0.26 0.03 -0.24 0.64 0.03 -0.23 0.61 14 1 -0.03 -0.09 -0.26 -0.03 -0.24 -0.64 0.03 0.23 0.61 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 20 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3351.7242 3355.9562 3370.0543 Red. masses -- 1.0867 1.0884 1.0930 Frc consts -- 7.1930 7.2224 7.3137 IR Inten -- 0.6041 0.6197 5.4041 Raman Activ -- 18.0399 98.1359 28.4920 Depolar (P) -- 0.7500 0.5642 0.7500 Depolar (U) -- 0.8571 0.7214 0.8571 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 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.04 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.04 -0.01 6 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 -0.02 0.02 0.04 7 1 -0.22 -0.21 0.31 -0.14 -0.14 0.19 -0.28 -0.27 0.40 8 1 0.08 0.55 0.04 0.10 0.64 0.05 -0.06 -0.43 -0.04 9 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 11 1 -0.08 0.55 -0.04 0.10 -0.64 0.05 0.06 -0.43 0.04 12 1 0.22 -0.21 -0.31 -0.14 0.14 0.19 0.28 -0.27 -0.40 13 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 14 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 20 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3384.9177 3454.9333 3473.3023 Red. masses -- 1.0979 1.0907 1.1004 Frc consts -- 7.4114 7.6705 7.8213 IR Inten -- 3.2149 0.5696 2.0887 Raman Activ -- 150.1469 43.0023 76.3500 Depolar (P) -- 0.1576 0.7500 0.1333 Depolar (U) -- 0.2722 0.8571 0.2353 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 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.33 -0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 -0.27 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 9 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.04 0.27 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 12 1 -0.33 0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 14 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.03 -0.04 -0.04 -0.02 0.04 0.04 17 6 0.00 0.00 0.00 -0.03 -0.04 0.04 -0.02 -0.04 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.28 0.42 0.49 0.28 -0.42 -0.49 20 1 0.00 0.00 0.00 0.28 0.42 -0.49 0.28 0.42 -0.49 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1459.370302016.328192683.44228 X 0.99983 0.00000 -0.01855 Y 0.00000 1.00000 0.00000 Z 0.01855 0.00000 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05935 0.04296 0.03228 Rotational constants (GHZ): 1.23666 0.89506 0.67255 1 imaginary frequencies ignored. Zero-point vibrational energy 513196.6 (Joules/Mol) 122.65693 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.50 204.46 219.53 275.93 288.32 (Kelvin) 375.07 378.34 583.04 630.82 708.18 855.14 889.85 915.31 934.65 984.98 1150.72 1174.14 1197.16 1215.17 1240.41 1275.87 1341.20 1371.02 1382.66 1384.07 1458.99 1543.13 1544.51 1590.63 1611.32 1652.23 1675.35 1679.41 1700.40 1706.37 1872.97 1885.58 1906.23 1988.30 2030.88 2057.43 2096.29 2182.96 2205.89 2228.87 2311.54 2378.59 2390.37 2424.60 2477.00 2848.72 2970.36 4609.98 4637.53 4670.29 4702.45 4822.38 4828.47 4848.75 4870.14 4970.87 4997.30 Zero-point correction= 0.195466 (Hartree/Particle) Thermal correction to Energy= 0.204892 Thermal correction to Enthalpy= 0.205836 Thermal correction to Gibbs Free Energy= 0.160238 Sum of electronic and zero-point Energies= -605.414902 Sum of electronic and thermal Energies= -605.405476 Sum of electronic and thermal Enthalpies= -605.404532 Sum of electronic and thermal Free Energies= -605.450130 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.572 36.965 95.969 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.447 Vibrational 126.794 31.003 24.084 Vibration 1 0.597 1.971 4.300 Vibration 2 0.616 1.911 2.775 Vibration 3 0.619 1.900 2.640 Vibration 4 0.634 1.851 2.211 Vibration 5 0.638 1.839 2.129 Vibration 6 0.669 1.745 1.657 Vibration 7 0.670 1.741 1.642 Vibration 8 0.770 1.459 0.944 Vibration 9 0.799 1.386 0.832 Vibration 10 0.848 1.267 0.678 Vibration 11 0.952 1.044 0.459 Vibration 12 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.197526D-73 -73.704376 -169.710598 Total V=0 0.159834D+17 16.203669 37.310327 Vib (Bot) 0.210258D-87 -87.677248 -201.884324 Vib (Bot) 1 0.317587D+01 0.501863 1.155583 Vib (Bot) 2 0.143007D+01 0.155357 0.357722 Vib (Bot) 3 0.132791D+01 0.123169 0.283606 Vib (Bot) 4 0.104292D+01 0.018249 0.042020 Vib (Bot) 5 0.994874D+00 -0.002232 -0.005139 Vib (Bot) 6 0.744832D+00 -0.127942 -0.294597 Vib (Bot) 7 0.737551D+00 -0.132208 -0.304420 Vib (Bot) 8 0.438144D+00 -0.358383 -0.825207 Vib (Bot) 9 0.394773D+00 -0.403653 -0.929445 Vib (Bot) 10 0.336209D+00 -0.473390 -1.090022 Vib (Bot) 11 0.252691D+00 -0.597411 -1.375589 Vib (Bot) 12 0.236832D+00 -0.625560 -1.440406 Vib (V=0) 0.170137D+03 2.230798 5.136601 Vib (V=0) 1 0.371499D+01 0.569958 1.312377 Vib (V=0) 2 0.201496D+01 0.304266 0.700598 Vib (V=0) 3 0.191892D+01 0.283058 0.651765 Vib (V=0) 4 0.165658D+01 0.219212 0.504754 Vib (V=0) 5 0.161345D+01 0.207756 0.478376 Vib (V=0) 6 0.139709D+01 0.145225 0.334393 Vib (V=0) 7 0.139106D+01 0.143345 0.330063 Vib (V=0) 8 0.116481D+01 0.066255 0.152557 Vib (V=0) 9 0.113706D+01 0.055783 0.128446 Vib (V=0) 10 0.110253D+01 0.042389 0.097603 Vib (V=0) 11 0.106023D+01 0.025398 0.058482 Vib (V=0) 12 0.105325D+01 0.022533 0.051884 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100590D+07 6.002556 13.821396 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006952 -0.000021507 0.000009715 2 6 0.000019804 -0.000011075 -0.000014676 3 6 -0.000004813 -0.000010829 0.000020468 4 6 -0.000004340 0.000010704 0.000019370 5 6 0.000019139 0.000011372 -0.000012837 6 6 -0.000006818 0.000021152 0.000008661 7 1 0.000000705 0.000003949 0.000004321 8 1 -0.000000695 0.000004879 0.000003487 9 1 -0.000008337 0.000004049 0.000002049 10 1 -0.000008795 -0.000004392 0.000002053 11 1 -0.000000544 -0.000004778 0.000003340 12 1 0.000000676 -0.000004076 0.000004412 13 1 0.000010219 0.000000490 -0.000022608 14 1 0.000009706 0.000000348 -0.000023411 15 6 0.000007324 0.000063564 0.000035212 16 6 -0.000026881 0.000027706 -0.000000139 17 6 -0.000026165 -0.000027491 -0.000001176 18 6 0.000007249 -0.000063177 0.000033907 19 1 0.000004789 0.000006090 -0.000012450 20 1 0.000004258 -0.000006842 -0.000011606 21 8 -0.000009983 -0.000049854 -0.000018643 22 8 -0.000009729 0.000049574 -0.000018539 23 8 0.000030184 0.000000145 -0.000010909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063564 RMS 0.000019395 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052858 RMS 0.000007778 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 --- -0.04133 0.00091 0.00324 0.00724 0.00995 Eigenvalues --- 0.01155 0.01266 0.01529 0.01829 0.01861 Eigenvalues --- 0.01945 0.02215 0.02245 0.02443 0.03202 Eigenvalues --- 0.03274 0.03298 0.03833 0.04093 0.04618 Eigenvalues --- 0.04737 0.04798 0.05188 0.05406 0.05444 Eigenvalues --- 0.05645 0.06754 0.06776 0.07691 0.08460 Eigenvalues --- 0.08461 0.10538 0.12534 0.13746 0.14160 Eigenvalues --- 0.15185 0.15689 0.17254 0.19615 0.23254 Eigenvalues --- 0.23860 0.25357 0.26515 0.28046 0.30634 Eigenvalues --- 0.33524 0.33566 0.35909 0.36407 0.36668 Eigenvalues --- 0.36948 0.37240 0.39754 0.39784 0.39792 Eigenvalues --- 0.40090 0.40129 0.40265 0.47033 0.47878 Eigenvalues --- 0.50969 1.01372 1.02643 Eigenvectors required to have negative eigenvalues: R6 R15 D53 D1 D85 1 0.53104 0.53104 0.13855 -0.13855 0.13287 D83 D11 D41 D54 D4 1 -0.13286 0.13005 -0.13005 0.12559 -0.12559 Angle between quadratic step and forces= 74.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014729 RMS(Int)= 0.00000002 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 2.59039 0.00001 0.00000 -0.00005 -0.00005 2.59034 R2 2.63839 -0.00001 0.00000 0.00003 0.00003 2.63842 R3 2.02613 0.00001 0.00000 0.00002 0.00002 2.02614 R4 2.86801 0.00001 0.00000 0.00002 0.00002 2.86804 R5 2.02960 0.00000 0.00000 0.00001 0.00001 2.02961 R6 4.21563 0.00000 0.00000 0.00032 0.00032 4.21595 R7 2.94833 0.00000 0.00000 -0.00002 -0.00002 2.94830 R8 2.05029 0.00001 0.00000 0.00002 0.00002 2.05031 R9 2.04401 0.00002 0.00000 0.00006 0.00006 2.04407 R10 2.86801 0.00001 0.00000 0.00002 0.00002 2.86804 R11 2.05029 0.00001 0.00000 0.00002 0.00002 2.05031 R12 2.04401 0.00002 0.00000 0.00005 0.00005 2.04407 R13 2.59039 0.00001 0.00000 -0.00005 -0.00005 2.59034 R14 2.02960 0.00000 0.00000 0.00001 0.00001 2.02961 R15 4.21561 0.00000 0.00000 0.00034 0.00034 4.21595 R16 2.02613 0.00001 0.00000 0.00002 0.00002 2.02614 R17 4.36096 -0.00001 0.00000 -0.00071 -0.00071 4.36025 R18 4.36081 -0.00001 0.00000 -0.00056 -0.00056 4.36025 R19 2.79819 0.00002 0.00000 0.00007 0.00007 2.79825 R20 2.25211 -0.00005 0.00000 -0.00006 -0.00006 2.25205 R21 2.63448 0.00001 0.00000 0.00002 0.00002 2.63450 R22 2.58927 0.00003 0.00000 -0.00001 -0.00001 2.58926 R23 2.01269 0.00001 0.00000 0.00002 0.00002 2.01271 R24 2.79819 0.00002 0.00000 0.00007 0.00007 2.79825 R25 2.01269 0.00001 0.00000 0.00002 0.00002 2.01271 R26 2.25211 -0.00005 0.00000 -0.00006 -0.00006 2.25205 R27 2.63447 0.00001 0.00000 0.00002 0.00002 2.63450 A1 2.07488 0.00000 0.00000 0.00001 0.00001 2.07489 A2 2.09491 0.00000 0.00000 -0.00001 -0.00001 2.09490 A3 2.08569 0.00000 0.00000 0.00001 0.00001 2.08570 A4 2.09676 0.00000 0.00000 0.00003 0.00003 2.09679 A5 2.07996 0.00000 0.00000 -0.00001 -0.00001 2.07995 A6 1.70905 0.00001 0.00000 0.00007 0.00007 1.70911 A7 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 A8 1.63895 0.00000 0.00000 -0.00015 -0.00015 1.63880 A9 1.71715 0.00000 0.00000 0.00004 0.00004 1.71718 A10 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A11 1.86466 0.00000 0.00000 0.00004 0.00004 1.86469 A12 1.93126 0.00000 0.00000 -0.00004 -0.00004 1.93122 A13 1.89841 0.00000 0.00000 0.00006 0.00006 1.89847 A14 1.93873 0.00000 0.00000 -0.00009 -0.00009 1.93864 A15 1.86320 0.00000 0.00000 0.00003 0.00003 1.86323 A16 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A17 1.89841 0.00000 0.00000 0.00006 0.00006 1.89847 A18 1.93873 0.00000 0.00000 -0.00009 -0.00009 1.93864 A19 1.86465 0.00000 0.00000 0.00004 0.00004 1.86469 A20 1.93126 0.00000 0.00000 -0.00004 -0.00004 1.93122 A21 1.86320 0.00000 0.00000 0.00003 0.00003 1.86323 A22 2.09675 0.00000 0.00000 0.00005 0.00005 2.09679 A23 2.03520 0.00000 0.00000 -0.00001 -0.00001 2.03519 A24 1.63897 0.00000 0.00000 -0.00017 -0.00017 1.63880 A25 2.07996 0.00000 0.00000 -0.00001 -0.00001 2.07995 A26 1.70905 0.00001 0.00000 0.00006 0.00006 1.70911 A27 1.71714 0.00000 0.00000 0.00004 0.00004 1.71718 A28 2.07488 0.00000 0.00000 0.00001 0.00001 2.07489 A29 2.08569 0.00000 0.00000 0.00001 0.00001 2.08570 A30 2.09491 0.00000 0.00000 -0.00001 -0.00001 2.09490 A31 1.75213 0.00000 0.00000 0.00028 0.00028 1.75241 A32 1.75219 0.00000 0.00000 0.00022 0.00022 1.75241 A33 2.29253 0.00000 0.00000 -0.00001 -0.00001 2.29252 A34 1.85211 0.00000 0.00000 0.00002 0.00002 1.85212 A35 2.13850 0.00000 0.00000 0.00000 0.00000 2.13850 A36 1.64759 0.00000 0.00000 0.00003 0.00003 1.64762 A37 1.87823 0.00000 0.00000 -0.00001 -0.00001 1.87822 A38 1.55880 0.00001 0.00000 0.00000 0.00000 1.55880 A39 1.88797 0.00000 0.00000 0.00000 0.00000 1.88798 A40 2.10311 0.00000 0.00000 -0.00005 -0.00005 2.10306 A41 2.21551 0.00000 0.00000 0.00003 0.00003 2.21554 A42 1.87824 0.00000 0.00000 -0.00003 -0.00003 1.87822 A43 1.64756 0.00000 0.00000 0.00006 0.00006 1.64762 A44 1.55882 0.00001 0.00000 -0.00002 -0.00002 1.55880 A45 1.88797 0.00000 0.00000 0.00000 0.00000 1.88798 A46 2.21550 0.00000 0.00000 0.00004 0.00004 2.21554 A47 2.10311 0.00000 0.00000 -0.00005 -0.00005 2.10306 A48 2.29253 0.00000 0.00000 -0.00001 -0.00001 2.29252 A49 1.85211 0.00000 0.00000 0.00002 0.00002 1.85212 A50 2.13850 0.00000 0.00000 0.00000 0.00000 2.13850 A51 1.81544 0.00000 0.00000 0.00001 0.00001 1.81545 A52 1.81546 0.00000 0.00000 -0.00001 -0.00001 1.81545 A53 1.93224 0.00000 0.00000 0.00000 0.00000 1.93225 D1 0.60069 0.00000 0.00000 -0.00010 -0.00010 0.60058 D2 -2.95073 0.00000 0.00000 -0.00006 -0.00006 -2.95078 D3 -1.13107 0.00000 0.00000 0.00002 0.00002 -1.13105 D4 -2.79279 0.00000 0.00000 -0.00005 -0.00005 -2.79284 D5 -0.06102 0.00000 0.00000 0.00000 0.00000 -0.06102 D6 1.75863 0.00000 0.00000 0.00008 0.00008 1.75872 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.89105 0.00000 0.00000 0.00007 0.00007 2.89112 D9 -2.89107 0.00000 0.00000 -0.00005 -0.00005 -2.89112 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -0.56514 0.00000 0.00000 0.00006 0.00006 -0.56509 D12 1.51659 0.00000 0.00000 0.00016 0.00016 1.51675 D13 -2.74474 0.00000 0.00000 0.00019 0.00019 -2.74455 D14 2.97612 0.00000 0.00000 0.00001 0.00001 2.97613 D15 -1.22533 0.00000 0.00000 0.00011 0.00011 -1.22522 D16 0.79652 0.00000 0.00000 0.00015 0.00015 0.79667 D17 1.20634 0.00000 0.00000 0.00005 0.00005 1.20639 D18 -2.99511 0.00000 0.00000 0.00015 0.00015 -2.99497 D19 -0.97326 0.00001 0.00000 0.00019 0.00019 -0.97307 D20 -0.94971 0.00000 0.00000 -0.00007 -0.00007 -0.94978 D21 0.98146 0.00000 0.00000 -0.00006 -0.00006 0.98140 D22 -3.05353 0.00000 0.00000 -0.00003 -0.00003 -3.05356 D23 -3.06450 0.00000 0.00000 -0.00009 -0.00009 -3.06459 D24 -1.13333 0.00000 0.00000 -0.00008 -0.00008 -1.13340 D25 1.11486 0.00000 0.00000 -0.00004 -0.00004 1.11482 D26 1.16556 0.00000 0.00000 -0.00006 -0.00006 1.16551 D27 3.09674 0.00000 0.00000 -0.00005 -0.00005 3.09669 D28 -0.93826 0.00000 0.00000 -0.00001 -0.00001 -0.93827 D29 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D30 2.06186 0.00000 0.00000 0.00017 0.00017 2.06203 D31 -2.17557 0.00000 0.00000 0.00018 0.00018 -2.17538 D32 -2.06200 0.00000 0.00000 -0.00002 -0.00002 -2.06203 D33 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D34 2.04568 0.00000 0.00000 0.00009 0.00009 2.04578 D35 2.17543 0.00000 0.00000 -0.00004 -0.00004 2.17538 D36 -2.04583 0.00000 0.00000 0.00005 0.00005 -2.04578 D37 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D38 0.61949 0.00000 0.00000 -0.00003 -0.00003 0.61946 D39 -1.57381 0.00000 0.00000 0.00005 0.00005 -1.57375 D40 2.64225 0.00000 0.00000 0.00002 0.00002 2.64226 D41 0.56525 0.00000 0.00000 -0.00016 -0.00016 0.56509 D42 -2.97604 0.00000 0.00000 -0.00009 -0.00009 -2.97613 D43 -1.20625 0.00000 0.00000 -0.00013 -0.00013 -1.20639 D44 -1.51648 0.00000 0.00000 -0.00026 -0.00026 -1.51675 D45 1.22542 0.00000 0.00000 -0.00019 -0.00019 1.22522 D46 2.99521 0.00000 0.00000 -0.00024 -0.00024 2.99497 D47 2.74485 0.00000 0.00000 -0.00030 -0.00030 2.74455 D48 -0.79644 0.00000 0.00000 -0.00023 -0.00023 -0.79667 D49 0.97335 -0.00001 0.00000 -0.00028 -0.00028 0.97307 D50 1.57373 0.00000 0.00000 0.00003 0.00003 1.57375 D51 -0.61957 0.00000 0.00000 0.00011 0.00011 -0.61946 D52 -2.64233 0.00000 0.00000 0.00007 0.00007 -2.64226 D53 -0.60071 0.00000 0.00000 0.00012 0.00012 -0.60058 D54 2.79277 0.00000 0.00000 0.00007 0.00007 2.79284 D55 2.95073 0.00000 0.00000 0.00005 0.00005 2.95078 D56 0.06103 0.00000 0.00000 -0.00001 -0.00001 0.06102 D57 1.13108 0.00000 0.00000 -0.00003 -0.00003 1.13105 D58 -1.75863 0.00000 0.00000 -0.00009 -0.00009 -1.75872 D59 1.13337 0.00000 0.00000 0.00003 0.00003 1.13340 D60 3.06453 0.00000 0.00000 0.00005 0.00005 3.06459 D61 -1.11483 0.00000 0.00000 0.00000 0.00000 -1.11482 D62 -0.98141 0.00000 0.00000 0.00001 0.00001 -0.98140 D63 0.94975 0.00000 0.00000 0.00003 0.00003 0.94978 D64 3.05358 0.00000 0.00000 -0.00002 -0.00002 3.05356 D65 -3.09669 0.00000 0.00000 0.00000 0.00000 -3.09669 D66 -1.16552 0.00000 0.00000 0.00002 0.00002 -1.16551 D67 0.93830 0.00000 0.00000 -0.00003 -0.00003 0.93827 D68 -0.32955 0.00000 0.00000 -0.00023 -0.00023 -0.32978 D69 0.32968 0.00000 0.00000 0.00010 0.00010 0.32978 D70 -1.29558 -0.00001 0.00000 -0.00009 -0.00009 -1.29567 D71 3.06489 -0.00001 0.00000 -0.00009 -0.00009 3.06480 D72 0.30659 0.00000 0.00000 -0.00008 -0.00008 0.30651 D73 1.83507 0.00000 0.00000 0.00015 0.00015 1.83523 D74 -0.08764 0.00001 0.00000 0.00015 0.00015 -0.08749 D75 -2.84595 0.00001 0.00000 0.00017 0.00017 -2.84578 D76 0.14682 -0.00001 0.00000 -0.00026 -0.00026 0.14655 D77 -3.00452 0.00000 0.00000 -0.00004 -0.00004 -3.00456 D78 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D79 -1.76089 0.00000 0.00000 -0.00003 -0.00003 -1.76091 D80 1.79567 0.00000 0.00000 0.00000 0.00000 1.79567 D81 1.76085 0.00000 0.00000 0.00006 0.00006 1.76091 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.72663 0.00001 0.00000 0.00003 0.00003 -2.72660 D84 -1.79569 0.00000 0.00000 0.00002 0.00002 -1.79567 D85 2.72664 -0.00001 0.00000 -0.00004 -0.00004 2.72660 D86 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D87 -0.65712 0.00000 0.00000 -0.00005 -0.00005 -0.65717 D88 -2.30999 -0.00001 0.00000 -0.00008 -0.00008 -2.31007 D89 1.29227 0.00000 0.00000 -0.00005 -0.00005 1.29222 D90 1.29557 0.00001 0.00000 0.00009 0.00009 1.29567 D91 -1.83508 0.00000 0.00000 -0.00015 -0.00015 -1.83523 D92 -3.06489 0.00001 0.00000 0.00009 0.00009 -3.06480 D93 0.08765 -0.00001 0.00000 -0.00016 -0.00016 0.08749 D94 -0.30660 0.00000 0.00000 0.00009 0.00009 -0.30651 D95 2.84594 -0.00001 0.00000 -0.00016 -0.00016 2.84578 D96 0.65705 0.00000 0.00000 0.00011 0.00011 0.65717 D97 -1.29237 0.00000 0.00000 0.00015 0.00015 -1.29222 D98 2.30990 0.00001 0.00000 0.00017 0.00017 2.31007 D99 -0.14682 0.00001 0.00000 0.00026 0.00026 -0.14655 D100 3.00452 0.00000 0.00000 0.00004 0.00004 3.00456 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000617 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-2.204939D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3708 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3962 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0722 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5177 -DE/DX = 0.0 ! ! R5 R(2,8) 1.074 -DE/DX = 0.0 ! ! R6 R(2,16) 2.2308 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5602 -DE/DX = 0.0 ! ! R8 R(3,9) 1.085 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0816 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5177 -DE/DX = 0.0 ! ! R11 R(4,10) 1.085 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0816 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3708 -DE/DX = 0.0 ! ! R14 R(5,11) 1.074 -DE/DX = 0.0 ! ! R15 R(5,17) 2.2308 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0722 -DE/DX = 0.0 ! ! R17 R(13,20) 2.3077 -DE/DX = 0.0 ! ! R18 R(14,19) 2.3076 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4807 -DE/DX = 0.0 ! ! R20 R(15,21) 1.1918 -DE/DX = -0.0001 ! ! R21 R(15,23) 1.3941 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3702 -DE/DX = 0.0 ! ! R23 R(16,19) 1.0651 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4807 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0651 -DE/DX = 0.0 ! ! R26 R(18,22) 1.1918 -DE/DX = -0.0001 ! ! R27 R(18,23) 1.3941 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.882 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0294 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.5012 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1356 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.1729 -DE/DX = 0.0 ! ! A6 A(1,2,16) 97.9211 -DE/DX = 0.0 ! ! A7 A(3,2,8) 116.6081 -DE/DX = 0.0 ! ! A8 A(3,2,16) 93.9047 -DE/DX = 0.0 ! ! A9 A(8,2,16) 98.3853 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.471 -DE/DX = 0.0 ! ! A11 A(2,3,9) 106.8369 -DE/DX = 0.0 ! ! A12 A(2,3,14) 110.6529 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.771 -DE/DX = 0.0 ! ! A14 A(4,3,14) 111.0812 -DE/DX = 0.0 ! ! A15 A(9,3,14) 106.7537 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.4711 -DE/DX = 0.0 ! ! A17 A(3,4,10) 108.771 -DE/DX = 0.0 ! ! A18 A(3,4,13) 111.0813 -DE/DX = 0.0 ! ! A19 A(5,4,10) 106.8366 -DE/DX = 0.0 ! ! A20 A(5,4,13) 110.6532 -DE/DX = 0.0 ! ! A21 A(10,4,13) 106.7537 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.1347 -DE/DX = 0.0 ! ! A23 A(4,5,11) 116.6084 -DE/DX = 0.0 ! ! A24 A(4,5,17) 93.9059 -DE/DX = 0.0 ! ! A25 A(6,5,11) 119.1729 -DE/DX = 0.0 ! ! A26 A(6,5,17) 97.9215 -DE/DX = 0.0 ! ! A27 A(11,5,17) 98.3852 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.8818 -DE/DX = 0.0 ! ! A29 A(1,6,12) 119.5012 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.0296 -DE/DX = 0.0 ! ! A31 A(4,13,20) 100.3894 -DE/DX = 0.0 ! ! A32 A(3,14,19) 100.3929 -DE/DX = 0.0 ! ! A33 A(16,15,21) 131.3522 -DE/DX = 0.0 ! ! A34 A(16,15,23) 106.1178 -DE/DX = 0.0 ! ! A35 A(21,15,23) 122.527 -DE/DX = 0.0 ! ! A36 A(2,16,15) 94.4002 -DE/DX = 0.0 ! ! A37 A(2,16,17) 107.6146 -DE/DX = 0.0 ! ! A38 A(2,16,19) 89.3127 -DE/DX = 0.0 ! ! A39 A(15,16,17) 108.1729 -DE/DX = 0.0 ! ! A40 A(15,16,19) 120.4992 -DE/DX = 0.0 ! ! A41 A(17,16,19) 126.9392 -DE/DX = 0.0 ! ! A42 A(5,17,16) 107.6155 -DE/DX = 0.0 ! ! A43 A(5,17,18) 94.3985 -DE/DX = 0.0 ! ! A44 A(5,17,20) 89.314 -DE/DX = 0.0 ! ! A45 A(16,17,18) 108.1728 -DE/DX = 0.0 ! ! A46 A(16,17,20) 126.9387 -DE/DX = 0.0 ! ! A47 A(18,17,20) 120.4994 -DE/DX = 0.0 ! ! A48 A(17,18,22) 131.3522 -DE/DX = 0.0 ! ! A49 A(17,18,23) 106.1178 -DE/DX = 0.0 ! ! A50 A(22,18,23) 122.5271 -DE/DX = 0.0 ! ! A51 A(14,19,16) 104.0171 -DE/DX = 0.0 ! ! A52 A(13,20,17) 104.0182 -DE/DX = 0.0 ! ! A53 A(15,23,18) 110.7093 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 34.4169 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.0641 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -64.8056 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -160.0152 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -3.4962 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 100.7623 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0006 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 165.6449 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -165.6461 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.0006 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -32.3803 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 86.8942 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -157.262 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 170.5191 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -70.2064 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 45.6374 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) 69.1181 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -171.6074 -DE/DX = 0.0 ! ! D19 D(16,2,3,14) -55.7637 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) -54.4142 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) 56.2338 -DE/DX = 0.0 ! ! D22 D(1,2,16,19) -174.9542 -DE/DX = 0.0 ! ! D23 D(3,2,16,15) -175.583 -DE/DX = 0.0 ! ! D24 D(3,2,16,17) -64.9349 -DE/DX = 0.0 ! ! D25 D(3,2,16,19) 63.877 -DE/DX = 0.0 ! ! D26 D(8,2,16,15) 66.7819 -DE/DX = 0.0 ! ! D27 D(8,2,16,17) 177.4299 -DE/DX = 0.0 ! ! D28 D(8,2,16,19) -53.7581 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.0039 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 118.1359 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -124.6508 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -118.1441 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -0.0043 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 117.209 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 124.6427 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -117.2175 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) -0.0042 -DE/DX = 0.0 ! ! D38 D(2,3,14,19) 35.4941 -DE/DX = 0.0 ! ! D39 D(4,3,14,19) -90.1726 -DE/DX = 0.0 ! ! D40 D(9,3,14,19) 151.3897 -DE/DX = 0.0 ! ! D41 D(3,4,5,6) 32.3862 -DE/DX = 0.0 ! ! D42 D(3,4,5,11) -170.5147 -DE/DX = 0.0 ! ! D43 D(3,4,5,17) -69.1132 -DE/DX = 0.0 ! ! D44 D(10,4,5,6) -86.888 -DE/DX = 0.0 ! ! D45 D(10,4,5,11) 70.2112 -DE/DX = 0.0 ! ! D46 D(10,4,5,17) 171.6127 -DE/DX = 0.0 ! ! D47 D(13,4,5,6) 157.2683 -DE/DX = 0.0 ! ! D48 D(13,4,5,11) -45.6326 -DE/DX = 0.0 ! ! D49 D(13,4,5,17) 55.7689 -DE/DX = 0.0 ! ! D50 D(3,4,13,20) 90.1679 -DE/DX = 0.0 ! ! D51 D(5,4,13,20) -35.499 -DE/DX = 0.0 ! ! D52 D(10,4,13,20) -151.3944 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -34.418 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) 160.014 -DE/DX = 0.0 ! ! D55 D(11,5,6,1) 169.0645 -DE/DX = 0.0 ! ! D56 D(11,5,6,12) 3.4965 -DE/DX = 0.0 ! ! D57 D(17,5,6,1) 64.8059 -DE/DX = 0.0 ! ! D58 D(17,5,6,12) -100.7621 -DE/DX = 0.0 ! ! D59 D(4,5,17,16) 64.9373 -DE/DX = 0.0 ! ! D60 D(4,5,17,18) 175.5849 -DE/DX = 0.0 ! ! D61 D(4,5,17,20) -63.8748 -DE/DX = 0.0 ! ! D62 D(6,5,17,16) -56.2308 -DE/DX = 0.0 ! ! D63 D(6,5,17,18) 54.4167 -DE/DX = 0.0 ! ! D64 D(6,5,17,20) 174.957 -DE/DX = 0.0 ! ! D65 D(11,5,17,16) -177.427 -DE/DX = 0.0 ! ! D66 D(11,5,17,18) -66.7795 -DE/DX = 0.0 ! ! D67 D(11,5,17,20) 53.7608 -DE/DX = 0.0 ! ! D68 D(4,13,20,17) -18.8816 -DE/DX = 0.0 ! ! D69 D(3,14,19,16) 18.8894 -DE/DX = 0.0 ! ! D70 D(21,15,16,2) -74.231 -DE/DX = 0.0 ! ! D71 D(21,15,16,17) 175.6055 -DE/DX = 0.0 ! ! D72 D(21,15,16,19) 17.5662 -DE/DX = 0.0 ! ! D73 D(23,15,16,2) 105.142 -DE/DX = 0.0 ! ! D74 D(23,15,16,17) -5.0215 -DE/DX = 0.0 ! ! D75 D(23,15,16,19) -163.0608 -DE/DX = 0.0 ! ! D76 D(16,15,23,18) 8.4119 -DE/DX = 0.0 ! ! D77 D(21,15,23,18) -172.1463 -DE/DX = 0.0 ! ! D78 D(2,16,17,5) -0.0017 -DE/DX = 0.0 ! ! D79 D(2,16,17,18) -100.8913 -DE/DX = 0.0 ! ! D80 D(2,16,17,20) 102.8846 -DE/DX = 0.0 ! ! D81 D(15,16,17,5) 100.8894 -DE/DX = 0.0 ! ! D82 D(15,16,17,18) -0.0001 -DE/DX = 0.0 ! ! D83 D(15,16,17,20) -156.2243 -DE/DX = 0.0 ! ! D84 D(19,16,17,5) -102.8857 -DE/DX = 0.0 ! ! D85 D(19,16,17,18) 156.2247 -DE/DX = 0.0 ! ! D86 D(19,16,17,20) 0.0006 -DE/DX = 0.0 ! ! D87 D(2,16,19,14) -37.6503 -DE/DX = 0.0 ! ! D88 D(15,16,19,14) -132.3528 -DE/DX = 0.0 ! ! D89 D(17,16,19,14) 74.0417 -DE/DX = 0.0 ! ! D90 D(5,17,18,22) 74.2308 -DE/DX = 0.0 ! ! D91 D(5,17,18,23) -105.1421 -DE/DX = 0.0 ! ! D92 D(16,17,18,22) -175.6054 -DE/DX = 0.0 ! ! D93 D(16,17,18,23) 5.0217 -DE/DX = 0.0 ! ! D94 D(20,17,18,22) -17.5669 -DE/DX = 0.0 ! ! D95 D(20,17,18,23) 163.0602 -DE/DX = 0.0 ! ! D96 D(5,17,20,13) 37.6464 -DE/DX = 0.0 ! ! D97 D(16,17,20,13) -74.0476 -DE/DX = 0.0 ! ! D98 D(18,17,20,13) 132.3478 -DE/DX = 0.0 ! ! D99 D(17,18,23,15) -8.412 -DE/DX = 0.0 ! ! D100 D(22,18,23,15) 172.1463 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-103|Freq|RHF|3-21G|C10H10O3|KK2311|03-Dec-2 013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq| |KK_endo_HF_1_2A_der||0,1|C,-0.8452670389,0.6980745102,1.4340666996|C, -1.2805424503,1.3601868433,0.3155113318|C,-2.4035200026,0.780117093,-0 .5246181349|C,-2.4035541741,-0.780070173,-0.5246017024|C,-1.2805461353 ,-1.3601714838,0.3154634239|C,-0.8452621079,-0.6981000032,1.434041145| H,-0.3018227194,1.2260483821,2.1926712406|H,-1.1197102784,2.4192810068 ,0.2382663376|H,-3.3340865512,1.1292710385,-0.0895382484|H,-3.33410286 01,-1.1291730259,-0.0894442606|H,-1.11971405,-2.4192625843,0.238177186 7|H,-0.3018064742,-1.2260972063,2.192621016|H,-2.3656848106,-1.1691408 192,-1.5331391201|H,-2.3655588758,1.1691628699,-1.5331600747|C,1.42967 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A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 14:23:00 2013.