Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12964. 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 16-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\exo b3lyp TS try 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.02366 -0.70236 -0.70313 C -2.02322 0.70397 -0.7023 C -1.09394 1.35488 0.10187 C -1.09476 -1.35482 0.10023 H -2.61841 -1.24684 -1.42963 H -2.6176 1.24969 -1.42817 H -0.93432 2.42877 0.00969 H -0.93613 -2.42878 0.00702 C 2.36142 -0.00041 0.35922 C 0.6283 -0.7 -0.99656 C 0.62854 0.70093 -0.99592 H 3.40341 -0.00044 0.01243 H 0.36796 -1.41573 -1.75303 H 0.36834 1.4174 -1.75172 H 2.21829 -0.00085 1.44742 O 1.6973 -1.1651 -0.19923 O 1.69769 1.16499 -0.19823 C -0.703 0.7696 1.4349 H 0.2886 1.15887 1.74179 H -1.4214 1.14124 2.19528 C -0.70362 -0.77136 1.43402 H -1.42255 -1.14327 2.19377 H 0.28758 -1.16178 1.74075 Add virtual bond connecting atoms C10 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms C11 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H15 and H19 Dist= 4.29D+00. Add virtual bond connecting atoms H15 and H23 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3907 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(3,11) 2.1447 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.5074 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(4,10) 2.1449 calculate D2E/DX2 analytically ! ! R11 R(4,21) 1.5074 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.0982 calculate D2E/DX2 analytically ! ! R13 R(9,15) 1.0976 calculate D2E/DX2 analytically ! ! R14 R(9,16) 1.4524 calculate D2E/DX2 analytically ! ! R15 R(9,17) 1.4524 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4009 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0735 calculate D2E/DX2 analytically ! ! R18 R(10,16) 1.4124 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0734 calculate D2E/DX2 analytically ! ! R20 R(11,17) 1.4124 calculate D2E/DX2 analytically ! ! R21 R(15,19) 2.2705 calculate D2E/DX2 analytically ! ! R22 R(15,23) 2.2719 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.1086 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.1101 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.541 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1101 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1086 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9445 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1475 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.1543 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9443 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.1483 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.1538 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.6832 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 95.6226 calculate D2E/DX2 analytically ! ! A9 A(2,3,18) 120.1936 calculate D2E/DX2 analytically ! ! A10 A(7,3,11) 98.0222 calculate D2E/DX2 analytically ! ! A11 A(7,3,18) 114.8021 calculate D2E/DX2 analytically ! ! A12 A(11,3,18) 97.2368 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 120.6805 calculate D2E/DX2 analytically ! ! A14 A(1,4,10) 95.6216 calculate D2E/DX2 analytically ! ! A15 A(1,4,21) 120.1891 calculate D2E/DX2 analytically ! ! A16 A(8,4,10) 98.0601 calculate D2E/DX2 analytically ! ! A17 A(8,4,21) 114.7977 calculate D2E/DX2 analytically ! ! A18 A(10,4,21) 97.2289 calculate D2E/DX2 analytically ! ! A19 A(12,9,15) 115.9006 calculate D2E/DX2 analytically ! ! A20 A(12,9,16) 108.2056 calculate D2E/DX2 analytically ! ! A21 A(12,9,17) 108.2053 calculate D2E/DX2 analytically ! ! A22 A(15,9,16) 108.7401 calculate D2E/DX2 analytically ! ! A23 A(15,9,17) 108.7393 calculate D2E/DX2 analytically ! ! A24 A(16,9,17) 106.6734 calculate D2E/DX2 analytically ! ! A25 A(4,10,11) 107.77 calculate D2E/DX2 analytically ! ! A26 A(4,10,13) 87.8204 calculate D2E/DX2 analytically ! ! A27 A(4,10,16) 102.6393 calculate D2E/DX2 analytically ! ! A28 A(11,10,13) 131.8452 calculate D2E/DX2 analytically ! ! A29 A(11,10,16) 109.2029 calculate D2E/DX2 analytically ! ! A30 A(13,10,16) 111.2125 calculate D2E/DX2 analytically ! ! A31 A(3,11,10) 107.7585 calculate D2E/DX2 analytically ! ! A32 A(3,11,14) 87.8336 calculate D2E/DX2 analytically ! ! A33 A(3,11,17) 102.6318 calculate D2E/DX2 analytically ! ! A34 A(10,11,14) 131.8431 calculate D2E/DX2 analytically ! ! A35 A(10,11,17) 109.2055 calculate D2E/DX2 analytically ! ! A36 A(14,11,17) 111.2147 calculate D2E/DX2 analytically ! ! A37 A(9,15,19) 103.837 calculate D2E/DX2 analytically ! ! A38 A(9,15,23) 103.8293 calculate D2E/DX2 analytically ! ! A39 A(19,15,23) 61.4454 calculate D2E/DX2 analytically ! ! A40 A(9,16,10) 107.4025 calculate D2E/DX2 analytically ! ! A41 A(9,17,11) 107.4019 calculate D2E/DX2 analytically ! ! A42 A(3,18,19) 109.9031 calculate D2E/DX2 analytically ! ! A43 A(3,18,20) 107.9326 calculate D2E/DX2 analytically ! ! A44 A(3,18,21) 112.8088 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 105.7634 calculate D2E/DX2 analytically ! ! A46 A(19,18,21) 110.5887 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 109.5669 calculate D2E/DX2 analytically ! ! A48 A(15,19,18) 123.0212 calculate D2E/DX2 analytically ! ! A49 A(4,21,18) 112.8088 calculate D2E/DX2 analytically ! ! A50 A(4,21,22) 107.9286 calculate D2E/DX2 analytically ! ! A51 A(4,21,23) 109.9068 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 109.5652 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 110.5891 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 105.765 calculate D2E/DX2 analytically ! ! A55 A(15,23,21) 122.9668 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0019 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 170.1698 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -170.1738 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.0021 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -169.2981 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,10) -66.4587 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,21) 35.2857 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 0.7699 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,10) 103.6093 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,21) -154.6463 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) 169.2733 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,11) 66.4775 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,18) -35.2778 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -0.7946 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,11) -103.5903 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,18) 154.6544 calculate D2E/DX2 analytically ! ! D17 D(2,3,11,10) -58.2788 calculate D2E/DX2 analytically ! ! D18 D(2,3,11,14) 75.2608 calculate D2E/DX2 analytically ! ! D19 D(2,3,11,17) -173.4776 calculate D2E/DX2 analytically ! ! D20 D(7,3,11,10) 179.6008 calculate D2E/DX2 analytically ! ! D21 D(7,3,11,14) -46.8596 calculate D2E/DX2 analytically ! ! D22 D(7,3,11,17) 64.402 calculate D2E/DX2 analytically ! ! D23 D(18,3,11,10) 63.182 calculate D2E/DX2 analytically ! ! D24 D(18,3,11,14) -163.2784 calculate D2E/DX2 analytically ! ! D25 D(18,3,11,17) -52.0168 calculate D2E/DX2 analytically ! ! D26 D(2,3,18,19) 157.5171 calculate D2E/DX2 analytically ! ! D27 D(2,3,18,20) -87.595 calculate D2E/DX2 analytically ! ! D28 D(2,3,18,21) 33.6008 calculate D2E/DX2 analytically ! ! D29 D(7,3,18,19) -45.6642 calculate D2E/DX2 analytically ! ! D30 D(7,3,18,20) 69.2236 calculate D2E/DX2 analytically ! ! D31 D(7,3,18,21) -169.5805 calculate D2E/DX2 analytically ! ! D32 D(11,3,18,19) 56.6722 calculate D2E/DX2 analytically ! ! D33 D(11,3,18,20) 171.5601 calculate D2E/DX2 analytically ! ! D34 D(11,3,18,21) -67.244 calculate D2E/DX2 analytically ! ! D35 D(1,4,10,11) 58.2508 calculate D2E/DX2 analytically ! ! D36 D(1,4,10,13) -75.2886 calculate D2E/DX2 analytically ! ! D37 D(1,4,10,16) 173.4547 calculate D2E/DX2 analytically ! ! D38 D(8,4,10,11) -179.624 calculate D2E/DX2 analytically ! ! D39 D(8,4,10,13) 46.8366 calculate D2E/DX2 analytically ! ! D40 D(8,4,10,16) -64.4201 calculate D2E/DX2 analytically ! ! D41 D(21,4,10,11) -63.2035 calculate D2E/DX2 analytically ! ! D42 D(21,4,10,13) 163.2571 calculate D2E/DX2 analytically ! ! D43 D(21,4,10,16) 52.0004 calculate D2E/DX2 analytically ! ! D44 D(1,4,21,18) -33.619 calculate D2E/DX2 analytically ! ! D45 D(1,4,21,22) 87.572 calculate D2E/DX2 analytically ! ! D46 D(1,4,21,23) -157.5385 calculate D2E/DX2 analytically ! ! D47 D(8,4,21,18) 169.5929 calculate D2E/DX2 analytically ! ! D48 D(8,4,21,22) -69.2162 calculate D2E/DX2 analytically ! ! D49 D(8,4,21,23) 45.6733 calculate D2E/DX2 analytically ! ! D50 D(10,4,21,18) 67.2188 calculate D2E/DX2 analytically ! ! D51 D(10,4,21,22) -171.5903 calculate D2E/DX2 analytically ! ! D52 D(10,4,21,23) -56.7008 calculate D2E/DX2 analytically ! ! D53 D(12,9,15,19) 148.2679 calculate D2E/DX2 analytically ! ! D54 D(12,9,15,23) -148.2416 calculate D2E/DX2 analytically ! ! D55 D(16,9,15,19) -89.6253 calculate D2E/DX2 analytically ! ! D56 D(16,9,15,23) -26.1347 calculate D2E/DX2 analytically ! ! D57 D(17,9,15,19) 26.162 calculate D2E/DX2 analytically ! ! D58 D(17,9,15,23) 89.6526 calculate D2E/DX2 analytically ! ! D59 D(12,9,16,10) -119.5061 calculate D2E/DX2 analytically ! ! D60 D(15,9,16,10) 113.8277 calculate D2E/DX2 analytically ! ! D61 D(17,9,16,10) -3.2855 calculate D2E/DX2 analytically ! ! D62 D(12,9,17,11) 119.5072 calculate D2E/DX2 analytically ! ! D63 D(15,9,17,11) -113.8273 calculate D2E/DX2 analytically ! ! D64 D(16,9,17,11) 3.2864 calculate D2E/DX2 analytically ! ! D65 D(4,10,11,3) 0.0147 calculate D2E/DX2 analytically ! ! D66 D(4,10,11,14) -103.4887 calculate D2E/DX2 analytically ! ! D67 D(4,10,11,17) 110.7912 calculate D2E/DX2 analytically ! ! D68 D(13,10,11,3) 103.5116 calculate D2E/DX2 analytically ! ! D69 D(13,10,11,14) 0.0082 calculate D2E/DX2 analytically ! ! D70 D(13,10,11,17) -145.7119 calculate D2E/DX2 analytically ! ! D71 D(16,10,11,3) -110.7749 calculate D2E/DX2 analytically ! ! D72 D(16,10,11,14) 145.7216 calculate D2E/DX2 analytically ! ! D73 D(16,10,11,17) 0.0016 calculate D2E/DX2 analytically ! ! D74 D(4,10,16,9) -112.0857 calculate D2E/DX2 analytically ! ! D75 D(11,10,16,9) 2.0758 calculate D2E/DX2 analytically ! ! D76 D(13,10,16,9) 155.3222 calculate D2E/DX2 analytically ! ! D77 D(3,11,17,9) 112.0676 calculate D2E/DX2 analytically ! ! D78 D(10,11,17,9) -2.0783 calculate D2E/DX2 analytically ! ! D79 D(14,11,17,9) -155.3282 calculate D2E/DX2 analytically ! ! D80 D(9,15,19,18) 69.282 calculate D2E/DX2 analytically ! ! D81 D(23,15,19,18) -29.1262 calculate D2E/DX2 analytically ! ! D82 D(9,15,23,21) -69.3021 calculate D2E/DX2 analytically ! ! D83 D(19,15,23,21) 29.1191 calculate D2E/DX2 analytically ! ! D84 D(3,18,19,15) -98.6489 calculate D2E/DX2 analytically ! ! D85 D(20,18,19,15) 145.0905 calculate D2E/DX2 analytically ! ! D86 D(21,18,19,15) 26.5501 calculate D2E/DX2 analytically ! ! D87 D(3,18,21,4) 0.0112 calculate D2E/DX2 analytically ! ! D88 D(3,18,21,22) -120.245 calculate D2E/DX2 analytically ! ! D89 D(3,18,21,23) 123.5539 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,4) -123.5263 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,22) 116.2175 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,23) 0.0164 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,4) 120.2738 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,22) 0.0175 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,23) -116.1835 calculate D2E/DX2 analytically ! ! D96 D(4,21,23,15) 98.6595 calculate D2E/DX2 analytically ! ! D97 D(18,21,23,15) -26.5424 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,15) -145.0818 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023664 -0.702360 -0.703128 2 6 0 -2.023224 0.703965 -0.702295 3 6 0 -1.093940 1.354879 0.101865 4 6 0 -1.094757 -1.354817 0.100234 5 1 0 -2.618409 -1.246835 -1.429627 6 1 0 -2.617597 1.249685 -1.428166 7 1 0 -0.934316 2.428766 0.009687 8 1 0 -0.936133 -2.428775 0.007016 9 6 0 2.361416 -0.000413 0.359220 10 6 0 0.628300 -0.699996 -0.996558 11 6 0 0.628544 0.700931 -0.995922 12 1 0 3.403413 -0.000437 0.012432 13 1 0 0.367958 -1.415732 -1.753032 14 1 0 0.368339 1.417403 -1.751721 15 1 0 2.218295 -0.000849 1.447417 16 8 0 1.697298 -1.165097 -0.199225 17 8 0 1.697688 1.164987 -0.198225 18 6 0 -0.703004 0.769597 1.434898 19 1 0 0.288595 1.158874 1.741785 20 1 0 -1.421396 1.141240 2.195279 21 6 0 -0.703615 -0.771358 1.434021 22 1 0 -1.422545 -1.143266 2.193770 23 1 0 0.287578 -1.161775 1.740745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406325 0.000000 3 C 2.396796 1.390659 0.000000 4 C 1.390668 2.396808 2.709697 0.000000 5 H 1.085346 2.165382 3.382069 2.161863 0.000000 6 H 2.165391 1.085347 2.161849 3.382082 2.496521 7 H 3.390978 2.160458 1.089592 3.788066 4.291601 8 H 2.160448 3.391010 3.788131 1.089604 2.508182 9 C 4.566206 4.565964 3.720555 3.721104 5.436193 10 C 2.668149 3.014677 2.897439 2.144917 3.320798 11 C 3.014824 2.667977 2.144699 2.897831 3.811115 12 H 5.518866 5.518642 4.697985 4.698467 6.316279 13 H 2.707592 3.363765 3.640615 2.361745 3.008572 14 H 3.363721 2.707372 2.361768 3.640823 4.015292 15 H 4.807409 4.807131 3.823534 3.824192 5.763989 16 O 3.783332 4.193895 3.772525 2.814470 4.488418 17 O 4.194088 3.783096 2.814125 3.773094 5.095285 18 C 2.912380 2.512943 1.507436 2.539278 3.992528 19 H 3.845560 3.394846 2.153871 3.305601 4.929093 20 H 3.487456 2.991545 2.129613 3.275089 4.502853 21 C 2.512906 2.912352 2.539267 1.507450 3.477498 22 H 2.991281 3.487158 3.274870 2.129575 3.817044 23 H 3.394910 3.845678 3.305763 2.153925 4.301541 6 7 8 9 10 6 H 0.000000 7 H 2.508204 0.000000 8 H 4.291636 4.857542 0.000000 9 C 5.435813 4.109128 4.110331 0.000000 10 C 3.810956 3.639155 2.538363 2.308948 0.000000 11 C 3.320451 2.537557 3.639939 2.308926 1.400927 12 H 6.315908 4.971612 4.972777 1.098189 3.034583 13 H 4.015411 4.425298 2.413437 3.230884 1.073457 14 H 3.008094 2.412949 4.425821 3.230887 2.263013 15 H 5.763564 4.231909 4.233202 1.097568 2.998317 16 O 5.095075 4.459247 2.928204 1.452378 1.412379 17 O 4.487941 2.927082 4.460298 1.452390 2.293270 18 C 3.477540 2.199448 3.510382 3.337764 3.137523 19 H 4.301487 2.471498 4.169006 2.748094 3.327059 20 H 3.817330 2.582979 4.215327 4.357081 4.216542 21 C 3.992500 3.510377 2.199418 3.338258 2.772509 22 H 4.502531 4.215210 2.582832 4.357757 3.818461 23 H 4.929217 4.169121 2.471553 2.749214 2.796812 11 12 13 14 15 11 C 0.000000 12 H 3.034566 0.000000 13 H 2.263047 3.786015 0.000000 14 H 1.073439 3.786051 2.833135 0.000000 15 H 2.998284 1.861098 3.958347 3.958315 0.000000 16 O 2.293256 2.076550 2.060165 3.293278 2.082868 17 O 1.412352 2.076557 3.293284 2.060153 2.082869 18 C 2.772476 4.413505 4.010676 3.423736 3.021214 19 H 2.796483 3.746566 4.341502 3.503966 2.270540 20 H 3.818362 5.417290 5.032798 4.342606 3.887289 21 C 3.137978 4.413945 3.423564 4.011074 3.021824 22 H 4.216890 5.417948 4.342509 5.033010 3.888171 23 H 3.327954 3.747559 3.503917 4.342350 2.271884 16 17 18 19 20 16 O 0.000000 17 O 2.330084 0.000000 18 C 3.489248 2.930315 0.000000 19 H 3.339582 2.397753 1.108596 0.000000 20 H 4.558409 3.931680 1.110128 1.769191 0.000000 21 C 2.930342 3.489974 1.540955 2.192030 2.180081 22 H 3.931962 4.559115 2.180062 2.903815 2.284507 23 H 2.398084 3.340933 2.192029 2.320649 2.903631 21 22 23 21 C 0.000000 22 H 1.110133 0.000000 23 H 1.108589 1.769207 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.023664 -0.702360 -0.703128 2 6 0 -2.023224 0.703965 -0.702295 3 6 0 -1.093940 1.354879 0.101865 4 6 0 -1.094757 -1.354817 0.100234 5 1 0 -2.618409 -1.246835 -1.429627 6 1 0 -2.617597 1.249685 -1.428166 7 1 0 -0.934316 2.428766 0.009687 8 1 0 -0.936133 -2.428775 0.007016 9 6 0 2.361416 -0.000413 0.359220 10 6 0 0.628300 -0.699996 -0.996558 11 6 0 0.628544 0.700931 -0.995922 12 1 0 3.403413 -0.000437 0.012432 13 1 0 0.367958 -1.415732 -1.753032 14 1 0 0.368339 1.417403 -1.751721 15 1 0 2.218295 -0.000849 1.447417 16 8 0 1.697298 -1.165097 -0.199225 17 8 0 1.697688 1.164987 -0.198225 18 6 0 -0.703004 0.769597 1.434898 19 1 0 0.288595 1.158874 1.741785 20 1 0 -1.421396 1.141240 2.195279 21 6 0 -0.703615 -0.771358 1.434021 22 1 0 -1.422545 -1.143266 2.193770 23 1 0 0.287578 -1.161775 1.740745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999181 1.0976751 1.0230843 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4685922563 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.07D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481861517 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.74D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.80D-07 6.72D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-10 2.39D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-13 6.33D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.71D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.14D-15 Solved reduced A of dimension 390 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17044 -19.17044 -10.29326 -10.24124 -10.24072 Alpha occ. eigenvalues -- -10.18820 -10.18818 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99939 -0.83507 -0.76055 Alpha occ. eigenvalues -- -0.73414 -0.73230 -0.64131 -0.61237 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52753 -0.51145 -0.49356 -0.47094 Alpha occ. eigenvalues -- -0.44315 -0.44293 -0.43499 -0.40648 -0.39955 Alpha occ. eigenvalues -- -0.38837 -0.38588 -0.37218 -0.35577 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31367 -0.27945 -0.20258 Alpha occ. eigenvalues -- -0.18387 Alpha virt. eigenvalues -- 0.00070 0.01775 0.08053 0.10705 0.11391 Alpha virt. eigenvalues -- 0.12099 0.12597 0.13278 0.14450 0.14638 Alpha virt. eigenvalues -- 0.16446 0.16840 0.17583 0.19158 0.19227 Alpha virt. eigenvalues -- 0.20307 0.22877 0.23537 0.24294 0.25296 Alpha virt. eigenvalues -- 0.30956 0.31386 0.32788 0.35848 0.43748 Alpha virt. eigenvalues -- 0.47156 0.47594 0.49324 0.51332 0.52267 Alpha virt. eigenvalues -- 0.54234 0.54440 0.55282 0.56183 0.57469 Alpha virt. eigenvalues -- 0.60548 0.61899 0.63675 0.64621 0.67780 Alpha virt. eigenvalues -- 0.68826 0.70862 0.72264 0.74504 0.77132 Alpha virt. eigenvalues -- 0.77856 0.80104 0.80763 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85087 0.85167 0.85699 0.88177 0.88271 Alpha virt. eigenvalues -- 0.88864 0.89389 0.89601 0.91399 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95260 1.00793 1.01484 1.02673 Alpha virt. eigenvalues -- 1.03800 1.09768 1.09867 1.12962 1.18737 Alpha virt. eigenvalues -- 1.18859 1.22324 1.23677 1.28177 1.29227 Alpha virt. eigenvalues -- 1.37839 1.37961 1.42829 1.44441 1.45094 Alpha virt. eigenvalues -- 1.48263 1.50271 1.51864 1.53104 1.62214 Alpha virt. eigenvalues -- 1.64693 1.66556 1.71389 1.73661 1.77193 Alpha virt. eigenvalues -- 1.77558 1.79562 1.85596 1.86282 1.89934 Alpha virt. eigenvalues -- 1.91556 1.93141 1.96919 1.98770 1.99389 Alpha virt. eigenvalues -- 2.00535 2.02751 2.03235 2.05743 2.10420 Alpha virt. eigenvalues -- 2.12863 2.15865 2.16375 2.21800 2.24018 Alpha virt. eigenvalues -- 2.25825 2.27019 2.30431 2.31423 2.32074 Alpha virt. eigenvalues -- 2.38541 2.40986 2.41149 2.44510 2.45764 Alpha virt. eigenvalues -- 2.48400 2.52539 2.54756 2.59561 2.62922 Alpha virt. eigenvalues -- 2.67330 2.69123 2.69855 2.70407 2.73699 Alpha virt. eigenvalues -- 2.75650 2.83398 2.84912 2.85995 2.94541 Alpha virt. eigenvalues -- 3.11849 3.14241 4.01450 4.14532 4.14958 Alpha virt. eigenvalues -- 4.25176 4.27631 4.37377 4.41232 4.46797 Alpha virt. eigenvalues -- 4.51201 4.67786 4.94093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926640 0.551102 -0.044474 0.511440 0.368702 -0.050679 2 C 0.551102 4.926661 0.511445 -0.044480 -0.050675 0.368704 3 C -0.044474 0.511445 5.029668 -0.023859 0.006255 -0.053714 4 C 0.511440 -0.044480 -0.023859 5.029706 -0.053713 0.006255 5 H 0.368702 -0.050675 0.006255 -0.053713 0.622244 -0.007451 6 H -0.050679 0.368704 -0.053714 0.006255 -0.007451 0.622251 7 H 0.007152 -0.041432 0.363140 0.000206 -0.000136 -0.007467 8 H -0.041433 0.007151 0.000206 0.363142 -0.007466 -0.000136 9 C -0.000148 -0.000148 0.000314 0.000315 0.000000 0.000000 10 C -0.034417 -0.032997 -0.011946 0.159019 0.001180 -0.000002 11 C -0.032981 -0.034450 0.159034 -0.011934 -0.000001 0.001180 12 H 0.000013 0.000013 -0.000132 -0.000132 0.000000 0.000000 13 H -0.006344 0.002521 0.001794 -0.031302 0.000552 0.000003 14 H 0.002518 -0.006344 -0.031303 0.001793 0.000003 0.000554 15 H -0.000070 -0.000070 0.000909 0.000908 0.000000 0.000000 16 O 0.001070 0.000993 -0.000632 -0.021044 -0.000032 0.000002 17 O 0.000992 0.001072 -0.021061 -0.000630 0.000002 -0.000032 18 C -0.030725 -0.021555 0.375297 -0.035360 -0.000187 0.005456 19 H 0.000943 0.003917 -0.034012 0.001751 0.000016 -0.000192 20 H 0.002112 -0.006108 -0.038343 0.002051 0.000006 -0.000043 21 C -0.021562 -0.030719 -0.035362 0.375290 0.005456 -0.000188 22 H -0.006111 0.002114 0.002049 -0.038356 -0.000043 0.000006 23 H 0.003916 0.000943 0.001753 -0.034001 -0.000192 0.000016 7 8 9 10 11 12 1 C 0.007152 -0.041433 -0.000148 -0.034417 -0.032981 0.000013 2 C -0.041432 0.007151 -0.000148 -0.032997 -0.034450 0.000013 3 C 0.363140 0.000206 0.000314 -0.011946 0.159034 -0.000132 4 C 0.000206 0.363142 0.000315 0.159019 -0.011934 -0.000132 5 H -0.000136 -0.007466 0.000000 0.001180 -0.000001 0.000000 6 H -0.007467 -0.000136 0.000000 -0.000002 0.001180 0.000000 7 H 0.610286 -0.000004 -0.000094 0.001869 -0.014269 0.000001 8 H -0.000004 0.610299 -0.000093 -0.014247 0.001865 0.000001 9 C -0.000094 -0.000093 4.680567 -0.052133 -0.052123 0.364828 10 C 0.001869 -0.014247 -0.052133 4.956441 0.453034 0.003054 11 C -0.014269 0.001865 -0.052123 0.453034 4.956493 0.003056 12 H 0.000001 0.000001 0.364828 0.003054 0.003056 0.610346 13 H -0.000049 -0.001364 0.005571 0.382439 -0.039906 0.000111 14 H -0.001370 -0.000048 0.005572 -0.039905 0.382441 0.000111 15 H 0.000011 0.000011 0.357228 0.005197 0.005196 -0.062042 16 O -0.000023 0.001394 0.246437 0.209185 -0.032252 -0.037522 17 O 0.001399 -0.000023 0.246426 -0.032247 0.209170 -0.037519 18 C -0.050007 0.005444 -0.000420 -0.018625 -0.009641 0.000098 19 H -0.000701 -0.000175 -0.000780 0.001398 -0.012457 0.000317 20 H -0.000812 -0.000125 -0.000022 0.000377 0.002673 -0.000002 21 C 0.005444 -0.050007 -0.000420 -0.009650 -0.018619 0.000097 22 H -0.000125 -0.000811 -0.000022 0.002673 0.000376 -0.000002 23 H -0.000175 -0.000703 -0.000777 -0.012448 0.001398 0.000315 13 14 15 16 17 18 1 C -0.006344 0.002518 -0.000070 0.001070 0.000992 -0.030725 2 C 0.002521 -0.006344 -0.000070 0.000993 0.001072 -0.021555 3 C 0.001794 -0.031303 0.000909 -0.000632 -0.021061 0.375297 4 C -0.031302 0.001793 0.000908 -0.021044 -0.000630 -0.035360 5 H 0.000552 0.000003 0.000000 -0.000032 0.000002 -0.000187 6 H 0.000003 0.000554 0.000000 0.000002 -0.000032 0.005456 7 H -0.000049 -0.001370 0.000011 -0.000023 0.001399 -0.050007 8 H -0.001364 -0.000048 0.000011 0.001394 -0.000023 0.005444 9 C 0.005571 0.005572 0.357228 0.246437 0.246426 -0.000420 10 C 0.382439 -0.039905 0.005197 0.209185 -0.032247 -0.018625 11 C -0.039906 0.382441 0.005196 -0.032252 0.209170 -0.009641 12 H 0.000111 0.000111 -0.062042 -0.037522 -0.037519 0.000098 13 H 0.551219 -0.001041 -0.000368 -0.037948 0.002414 0.000292 14 H -0.001041 0.551228 -0.000368 0.002415 -0.037952 0.001367 15 H -0.000368 -0.000368 0.641499 -0.047735 -0.047741 0.000556 16 O -0.037948 0.002415 -0.047735 8.238428 -0.040230 0.001087 17 O 0.002414 -0.037952 -0.047741 -0.040230 8.238461 -0.007168 18 C 0.000292 0.001367 0.000556 0.001087 -0.007168 5.061520 19 H -0.000069 0.000686 -0.001637 -0.000047 0.016360 0.352013 20 H 0.000006 -0.000098 0.000047 -0.000035 0.000097 0.372527 21 C 0.001364 0.000291 0.000555 -0.007158 0.001084 0.339174 22 H -0.000098 0.000006 0.000046 0.000097 -0.000035 -0.032925 23 H 0.000686 -0.000069 -0.001633 0.016349 -0.000045 -0.030480 19 20 21 22 23 1 C 0.000943 0.002112 -0.021562 -0.006111 0.003916 2 C 0.003917 -0.006108 -0.030719 0.002114 0.000943 3 C -0.034012 -0.038343 -0.035362 0.002049 0.001753 4 C 0.001751 0.002051 0.375290 -0.038356 -0.034001 5 H 0.000016 0.000006 0.005456 -0.000043 -0.000192 6 H -0.000192 -0.000043 -0.000188 0.000006 0.000016 7 H -0.000701 -0.000812 0.005444 -0.000125 -0.000175 8 H -0.000175 -0.000125 -0.050007 -0.000811 -0.000703 9 C -0.000780 -0.000022 -0.000420 -0.000022 -0.000777 10 C 0.001398 0.000377 -0.009650 0.002673 -0.012448 11 C -0.012457 0.002673 -0.018619 0.000376 0.001398 12 H 0.000317 -0.000002 0.000097 -0.000002 0.000315 13 H -0.000069 0.000006 0.001364 -0.000098 0.000686 14 H 0.000686 -0.000098 0.000291 0.000006 -0.000069 15 H -0.001637 0.000047 0.000555 0.000046 -0.001633 16 O -0.000047 -0.000035 -0.007158 0.000097 0.016349 17 O 0.016360 0.000097 0.001084 -0.000035 -0.000045 18 C 0.352013 0.372527 0.339174 -0.032925 -0.030480 19 H 0.608745 -0.040776 -0.030489 0.004664 -0.014026 20 H -0.040776 0.604313 -0.032922 -0.013179 0.004662 21 C -0.030489 -0.032922 5.061476 0.372521 0.352032 22 H 0.004664 -0.013179 0.372521 0.604348 -0.040778 23 H -0.014026 0.004662 0.352032 -0.040778 0.608701 Mulliken charges: 1 1 C -0.107657 2 C -0.107657 3 C -0.157024 4 C -0.157067 5 H 0.115480 6 H 0.115475 7 H 0.127156 8 H 0.127123 9 C 0.199923 10 C 0.082750 11 C 0.082717 12 H 0.154992 13 H 0.169515 14 H 0.169513 15 H 0.149500 16 O -0.492798 17 O -0.492794 18 C -0.277736 19 H 0.144550 20 H 0.143595 21 C -0.277690 22 H 0.143582 23 H 0.144555 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007823 2 C 0.007818 3 C -0.029868 4 C -0.029944 9 C 0.504414 10 C 0.252265 11 C 0.252230 16 O -0.492798 17 O -0.492794 18 C 0.010408 21 C 0.010447 APT charges: 1 1 C -0.484191 2 C -0.484268 3 C -0.593045 4 C -0.593247 5 H 0.584588 6 H 0.584544 7 H 0.460211 8 H 0.460410 9 C -0.539843 10 C -0.365413 11 C -0.365194 12 H 0.630657 13 H 0.518006 14 H 0.518012 15 H 0.319903 16 O -0.345444 17 O -0.345445 18 C -0.861152 19 H 0.334856 20 H 0.546176 21 C -0.861225 22 H 0.546151 23 H 0.334954 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100397 2 C 0.100276 3 C -0.132835 4 C -0.132837 9 C 0.410718 10 C 0.152594 11 C 0.152818 16 O -0.345444 17 O -0.345445 18 C 0.019879 21 C 0.019879 Electronic spatial extent (au): = 1390.9636 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3101 Y= 0.0002 Z= -0.2094 Tot= 0.3742 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8581 YY= -66.1589 ZZ= -61.7271 XY= -0.0005 XZ= 2.6012 YZ= -0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2767 YY= -1.5775 ZZ= 2.8543 XY= -0.0005 XZ= 2.6012 YZ= -0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8826 YYY= 0.0086 ZZZ= -2.9515 XYY= -5.2707 XXY= -0.0092 XXZ= 1.4985 XZZ= 3.9420 YZZ= -0.0025 YYZ= -5.0894 XYZ= -0.0045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.6984 YYYY= -454.7303 ZZZZ= -407.1777 XXXY= -0.0167 XXXZ= 19.5343 YYYX= 0.0073 YYYZ= -0.0071 ZZZX= -0.3693 ZZZY= 0.0146 XXYY= -253.5707 XXZZ= -216.4526 YYZZ= -137.9574 XXYZ= -0.0137 YYXZ= 3.5004 ZZXY= 0.0017 N-N= 6.604685922563D+02 E-N=-2.485990749959D+03 KE= 4.958088760418D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.547 0.004 175.164 1.200 0.021 128.433 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 -0.018723551 0.018653424 0.000458099 2 6 -0.018755527 -0.018642667 0.000439083 3 6 0.019780052 -0.001075079 -0.007041396 4 6 0.019753954 0.001087621 -0.007009870 5 1 0.000355006 -0.000824190 -0.002243629 6 1 0.000355430 0.000825479 -0.002242320 7 1 -0.004467594 0.000250816 0.000205024 8 1 -0.004441375 -0.000234828 0.000183521 9 6 -0.021051173 0.000010631 -0.021556089 10 6 0.001363312 -0.021169755 0.022317185 11 6 0.001347181 0.021103554 0.022361613 12 1 0.000671972 -0.000003242 0.008316188 13 1 0.003597600 0.005377099 -0.009532041 14 1 0.003590296 -0.005357260 -0.009544494 15 1 0.007454577 -0.000002066 -0.001846855 16 8 0.007523547 0.017450720 -0.001517508 17 8 0.007530694 -0.017449229 -0.001531155 18 6 0.000903641 0.008974098 0.012532307 19 1 -0.008486797 -0.000229873 -0.003085741 20 1 0.004644512 -0.001710108 -0.004549671 21 6 0.000879563 -0.008989203 0.012522735 22 1 0.004650450 0.001710765 -0.004544296 23 1 -0.008475772 0.000243293 -0.003090690 ------------------------------------------------------------------- Cartesian Forces: Max 0.022361613 RMS 0.010062595 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015284592 RMS 0.003641306 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 --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01493 0.01590 Eigenvalues --- 0.01863 0.01977 0.02290 0.02366 0.02509 Eigenvalues --- 0.02912 0.03108 0.03316 0.03319 0.03726 Eigenvalues --- 0.04193 0.04291 0.04730 0.05018 0.05280 Eigenvalues --- 0.05302 0.05453 0.05784 0.06216 0.06466 Eigenvalues --- 0.08241 0.08438 0.08848 0.09478 0.11215 Eigenvalues --- 0.11795 0.12190 0.12733 0.15491 0.16229 Eigenvalues --- 0.16924 0.18887 0.23093 0.23915 0.25539 Eigenvalues --- 0.26083 0.27579 0.28272 0.29847 0.30385 Eigenvalues --- 0.31017 0.32081 0.33255 0.33973 0.35160 Eigenvalues --- 0.35179 0.36042 0.36146 0.38798 0.38922 Eigenvalues --- 0.40717 0.40990 0.43343 Eigenvectors required to have negative eigenvalues: R10 R7 D70 D72 D76 1 0.55214 0.55202 -0.18644 0.18639 0.13884 D79 R16 D68 D66 D16 1 -0.13880 -0.13844 -0.11766 0.11766 0.11474 RFO step: Lambda0=4.411416228D-03 Lambda=-1.42074780D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.03192222 RMS(Int)= 0.00050459 Iteration 2 RMS(Cart)= 0.00052631 RMS(Int)= 0.00021429 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65757 -0.01363 0.00000 -0.00165 -0.00217 2.65540 R2 2.62798 0.01528 0.00000 -0.00360 -0.00385 2.62413 R3 2.05101 0.00172 0.00000 0.00360 0.00360 2.05460 R4 2.62796 0.01528 0.00000 -0.00359 -0.00384 2.62413 R5 2.05101 0.00172 0.00000 0.00360 0.00360 2.05460 R6 2.05903 -0.00042 0.00000 -0.00087 -0.00087 2.05816 R7 4.05289 0.00080 0.00000 0.17505 0.17521 4.22811 R8 2.84864 0.00304 0.00000 0.00835 0.00848 2.85712 R9 2.05905 -0.00043 0.00000 -0.00089 -0.00089 2.05817 R10 4.05331 0.00080 0.00000 0.17501 0.17518 4.22848 R11 2.84867 0.00303 0.00000 0.00833 0.00846 2.85713 R12 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R13 2.07410 -0.00234 0.00000 -0.00114 -0.00142 2.07269 R14 2.74460 -0.01322 0.00000 -0.03753 -0.03758 2.70702 R15 2.74462 -0.01323 0.00000 -0.03754 -0.03759 2.70703 R16 2.64737 0.00399 0.00000 -0.01768 -0.01714 2.63023 R17 2.02854 0.00226 0.00000 0.00375 0.00375 2.03229 R18 2.66901 -0.00858 0.00000 -0.02613 -0.02633 2.64268 R19 2.02851 0.00227 0.00000 0.00377 0.00377 2.03228 R20 2.66896 -0.00857 0.00000 -0.02610 -0.02630 2.64266 R21 4.29070 0.00203 0.00000 0.05778 0.05784 4.34854 R22 4.29324 0.00201 0.00000 0.05755 0.05762 4.35086 R23 2.09494 -0.00749 0.00000 -0.01620 -0.01605 2.07890 R24 2.09784 -0.00669 0.00000 -0.01458 -0.01458 2.08326 R25 2.91198 0.00339 0.00000 0.02079 0.02072 2.93270 R26 2.09785 -0.00670 0.00000 -0.01458 -0.01458 2.08326 R27 2.09493 -0.00748 0.00000 -0.01619 -0.01604 2.07889 A1 2.05852 -0.00022 0.00000 0.00588 0.00565 2.06417 A2 2.09697 -0.00005 0.00000 -0.00220 -0.00236 2.09461 A3 2.11454 -0.00009 0.00000 -0.00849 -0.00858 2.10596 A4 2.05852 -0.00022 0.00000 0.00587 0.00564 2.06416 A5 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A6 2.11453 -0.00009 0.00000 -0.00848 -0.00857 2.10596 A7 2.10632 -0.00134 0.00000 -0.01237 -0.01279 2.09353 A8 1.66893 0.00668 0.00000 0.03136 0.03113 1.70006 A9 2.09777 -0.00051 0.00000 0.00058 0.00108 2.09885 A10 1.71081 0.00005 0.00000 0.00508 0.00559 1.71640 A11 2.00367 0.00024 0.00000 0.01006 0.01001 2.01368 A12 1.69710 -0.00309 0.00000 -0.03399 -0.03405 1.66305 A13 2.10627 -0.00134 0.00000 -0.01237 -0.01278 2.09349 A14 1.66891 0.00668 0.00000 0.03137 0.03114 1.70005 A15 2.09769 -0.00051 0.00000 0.00060 0.00110 2.09879 A16 1.71147 0.00003 0.00000 0.00487 0.00537 1.71684 A17 2.00360 0.00024 0.00000 0.01010 0.01005 2.01365 A18 1.69696 -0.00309 0.00000 -0.03395 -0.03402 1.66295 A19 2.02285 -0.00537 0.00000 -0.05684 -0.05664 1.96621 A20 1.88854 0.00115 0.00000 0.01770 0.01734 1.90589 A21 1.88854 0.00115 0.00000 0.01771 0.01735 1.90589 A22 1.89787 -0.00030 0.00000 0.00785 0.00761 1.90548 A23 1.89786 -0.00030 0.00000 0.00784 0.00760 1.90546 A24 1.86180 0.00451 0.00000 0.01074 0.01080 1.87260 A25 1.88094 -0.00063 0.00000 -0.00871 -0.00865 1.87229 A26 1.53275 0.00303 0.00000 0.00503 0.00437 1.53712 A27 1.79139 0.00537 0.00000 0.01995 0.01979 1.81119 A28 2.30113 -0.00510 0.00000 -0.03765 -0.03744 2.26369 A29 1.90595 -0.00241 0.00000 -0.00153 -0.00168 1.90427 A30 1.94102 0.00390 0.00000 0.03389 0.03379 1.97481 A31 1.88074 -0.00061 0.00000 -0.00861 -0.00856 1.87218 A32 1.53299 0.00302 0.00000 0.00499 0.00432 1.53731 A33 1.79126 0.00537 0.00000 0.01996 0.01980 1.81107 A34 2.30110 -0.00510 0.00000 -0.03764 -0.03743 2.26366 A35 1.90600 -0.00242 0.00000 -0.00155 -0.00171 1.90429 A36 1.94106 0.00390 0.00000 0.03387 0.03377 1.97483 A37 1.81230 -0.00011 0.00000 -0.00103 -0.00105 1.81125 A38 1.81216 -0.00011 0.00000 -0.00104 -0.00106 1.81110 A39 1.07242 -0.00008 0.00000 -0.00571 -0.00590 1.06652 A40 1.87453 0.00011 0.00000 -0.00453 -0.00453 1.87000 A41 1.87452 0.00011 0.00000 -0.00453 -0.00453 1.86999 A42 1.91817 -0.00015 0.00000 0.00338 0.00377 1.92194 A43 1.88378 0.00038 0.00000 -0.00510 -0.00513 1.87865 A44 1.96888 -0.00116 0.00000 -0.00095 -0.00131 1.96757 A45 1.84592 -0.00035 0.00000 -0.00170 -0.00182 1.84410 A46 1.93014 0.00093 0.00000 0.00725 0.00707 1.93720 A47 1.91230 0.00040 0.00000 -0.00330 -0.00302 1.90928 A48 2.14712 -0.00067 0.00000 0.00467 0.00481 2.15193 A49 1.96888 -0.00116 0.00000 -0.00095 -0.00132 1.96757 A50 1.88371 0.00038 0.00000 -0.00508 -0.00512 1.87859 A51 1.91824 -0.00015 0.00000 0.00336 0.00375 1.92198 A52 1.91227 0.00040 0.00000 -0.00329 -0.00301 1.90926 A53 1.93014 0.00093 0.00000 0.00725 0.00707 1.93721 A54 1.84595 -0.00035 0.00000 -0.00170 -0.00182 1.84412 A55 2.14618 -0.00066 0.00000 0.00475 0.00489 2.15106 D1 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D2 2.97002 -0.00234 0.00000 -0.03194 -0.03221 2.93781 D3 -2.97009 0.00234 0.00000 0.03199 0.03225 -2.93784 D4 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D5 -2.95481 -0.00060 0.00000 -0.01145 -0.01116 -2.96597 D6 -1.15992 0.00333 0.00000 0.01119 0.01150 -1.14842 D7 0.61585 0.00369 0.00000 -0.00939 -0.00921 0.60664 D8 0.01344 -0.00296 0.00000 -0.04306 -0.04294 -0.02950 D9 1.80832 0.00097 0.00000 -0.02042 -0.02028 1.78805 D10 -2.69909 0.00133 0.00000 -0.04100 -0.04098 -2.74007 D11 2.95438 0.00061 0.00000 0.01159 0.01130 2.96568 D12 1.16025 -0.00335 0.00000 -0.01130 -0.01161 1.14864 D13 -0.61571 -0.00370 0.00000 0.00933 0.00915 -0.60657 D14 -0.01387 0.00297 0.00000 0.04325 0.04311 0.02925 D15 -1.80799 -0.00098 0.00000 0.02035 0.02021 -1.78779 D16 2.69923 -0.00133 0.00000 0.04098 0.04096 2.74019 D17 -1.01716 0.00249 0.00000 0.01746 0.01721 -0.99995 D18 1.31355 -0.00195 0.00000 -0.02334 -0.02340 1.29015 D19 -3.02775 0.00298 0.00000 0.01346 0.01352 -3.01424 D20 3.13462 0.00234 0.00000 0.02201 0.02170 -3.12687 D21 -0.81785 -0.00210 0.00000 -0.01879 -0.01891 -0.83677 D22 1.12403 0.00283 0.00000 0.01801 0.01801 1.14203 D23 1.10273 0.00276 0.00000 0.01804 0.01765 1.12038 D24 -2.84975 -0.00168 0.00000 -0.02275 -0.02296 -2.87271 D25 -0.90786 0.00325 0.00000 0.01405 0.01396 -0.89390 D26 2.74919 0.00349 0.00000 0.00018 0.00019 2.74939 D27 -1.52882 0.00320 0.00000 -0.00285 -0.00282 -1.53164 D28 0.58645 0.00322 0.00000 -0.01111 -0.01093 0.57552 D29 -0.79699 -0.00093 0.00000 -0.00708 -0.00710 -0.80410 D30 1.20818 -0.00122 0.00000 -0.01012 -0.01012 1.19806 D31 -2.95974 -0.00120 0.00000 -0.01837 -0.01822 -2.97796 D32 0.98912 -0.00237 0.00000 -0.01606 -0.01580 0.97331 D33 2.99429 -0.00266 0.00000 -0.01909 -0.01882 2.97547 D34 -1.17363 -0.00264 0.00000 -0.02735 -0.02692 -1.20055 D35 1.01667 -0.00249 0.00000 -0.01744 -0.01719 0.99948 D36 -1.31403 0.00195 0.00000 0.02337 0.02344 -1.29060 D37 3.02736 -0.00298 0.00000 -0.01345 -0.01351 3.01385 D38 -3.13503 -0.00234 0.00000 -0.02200 -0.02169 3.12646 D39 0.81745 0.00210 0.00000 0.01881 0.01893 0.83639 D40 -1.12434 -0.00283 0.00000 -0.01802 -0.01801 -1.14236 D41 -1.10311 -0.00276 0.00000 -0.01805 -0.01765 -1.12076 D42 2.84937 0.00168 0.00000 0.02276 0.02297 2.87234 D43 0.90758 -0.00326 0.00000 -0.01407 -0.01398 0.89360 D44 -0.58676 -0.00323 0.00000 0.01115 0.01096 -0.57580 D45 1.52842 -0.00320 0.00000 0.00292 0.00288 1.53130 D46 -2.74957 -0.00349 0.00000 -0.00013 -0.00014 -2.74971 D47 2.95995 0.00119 0.00000 0.01823 0.01808 2.97803 D48 -1.20805 0.00122 0.00000 0.01000 0.01000 -1.19805 D49 0.79715 0.00092 0.00000 0.00695 0.00698 0.80413 D50 1.17319 0.00264 0.00000 0.02742 0.02699 1.20018 D51 -2.99482 0.00267 0.00000 0.01919 0.01891 -2.97591 D52 -0.98962 0.00238 0.00000 0.01614 0.01589 -0.97373 D53 2.58776 0.00006 0.00000 0.00312 0.00321 2.59098 D54 -2.58730 -0.00006 0.00000 -0.00315 -0.00325 -2.59055 D55 -1.56426 -0.00245 0.00000 -0.00749 -0.00744 -1.57170 D56 -0.45614 -0.00257 0.00000 -0.01376 -0.01390 -0.47004 D57 0.45661 0.00257 0.00000 0.01372 0.01387 0.47049 D58 1.56473 0.00245 0.00000 0.00746 0.00741 1.57214 D59 -2.08577 -0.00574 0.00000 -0.05540 -0.05572 -2.14149 D60 1.98667 0.00038 0.00000 -0.00156 -0.00165 1.98502 D61 -0.05734 -0.00152 0.00000 -0.02049 -0.02053 -0.07787 D62 2.08579 0.00574 0.00000 0.05541 0.05573 2.14152 D63 -1.98666 -0.00038 0.00000 0.00157 0.00166 -1.98500 D64 0.05736 0.00152 0.00000 0.02051 0.02055 0.07790 D65 0.00026 0.00000 0.00000 -0.00002 -0.00002 0.00024 D66 -1.80622 -0.00098 0.00000 0.02185 0.02154 -1.78468 D67 1.93367 0.00478 0.00000 0.01815 0.01790 1.95157 D68 1.80662 0.00098 0.00000 -0.02191 -0.02160 1.78502 D69 0.00014 0.00000 0.00000 -0.00005 -0.00005 0.00010 D70 -2.54315 0.00576 0.00000 -0.00375 -0.00369 -2.54684 D71 -1.93339 -0.00478 0.00000 -0.01814 -0.01789 -1.95128 D72 2.54332 -0.00576 0.00000 0.00372 0.00367 2.54699 D73 0.00003 0.00000 0.00000 0.00003 0.00003 0.00005 D74 -1.95626 -0.00009 0.00000 0.01350 0.01347 -1.94279 D75 0.03623 0.00082 0.00000 0.01265 0.01256 0.04879 D76 2.71088 -0.00650 0.00000 -0.00819 -0.00844 2.70244 D77 1.95595 0.00010 0.00000 -0.01345 -0.01342 1.94253 D78 -0.03627 -0.00082 0.00000 -0.01269 -0.01260 -0.04887 D79 -2.71099 0.00650 0.00000 0.00819 0.00845 -2.70254 D80 1.20920 0.00071 0.00000 0.02209 0.02219 1.23139 D81 -0.50835 0.00079 0.00000 0.02373 0.02386 -0.48449 D82 -1.20955 -0.00071 0.00000 -0.02210 -0.02220 -1.23175 D83 0.50822 -0.00079 0.00000 -0.02372 -0.02385 0.48437 D84 -1.72175 0.00041 0.00000 -0.02540 -0.02542 -1.74717 D85 2.53231 0.00023 0.00000 -0.02018 -0.02027 2.51204 D86 0.46339 -0.00052 0.00000 -0.01907 -0.01932 0.44407 D87 0.00020 0.00000 0.00000 -0.00001 -0.00001 0.00018 D88 -2.09867 0.00001 0.00000 0.00934 0.00939 -2.08928 D89 2.15642 -0.00034 0.00000 0.00915 0.00930 2.16572 D90 -2.15594 0.00034 0.00000 -0.00921 -0.00936 -2.16530 D91 2.02838 0.00034 0.00000 0.00015 0.00004 2.02842 D92 0.00029 0.00000 0.00000 -0.00004 -0.00004 0.00024 D93 2.09917 0.00000 0.00000 -0.00939 -0.00944 2.08973 D94 0.00031 0.00000 0.00000 -0.00004 -0.00004 0.00027 D95 -2.02779 -0.00035 0.00000 -0.00023 -0.00013 -2.02791 D96 1.72193 -0.00041 0.00000 0.02538 0.02540 1.74733 D97 -0.46325 0.00052 0.00000 0.01906 0.01932 -0.44394 D98 -2.53216 -0.00023 0.00000 0.02016 0.02025 -2.51191 Item Value Threshold Converged? Maximum Force 0.015285 0.000450 NO RMS Force 0.003641 0.000300 NO Maximum Displacement 0.121722 0.001800 NO RMS Displacement 0.031925 0.001200 NO Predicted change in Energy=-4.925743D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072768 -0.701777 -0.678420 2 6 0 -2.072362 0.703399 -0.677577 3 6 0 -1.134942 1.360293 0.108568 4 6 0 -1.135741 -1.360175 0.106939 5 1 0 -2.657073 -1.244992 -1.417079 6 1 0 -2.656326 1.247848 -1.415597 7 1 0 -0.998729 2.436147 0.007634 8 1 0 -1.000380 -2.436035 0.004869 9 6 0 2.384185 -0.000448 0.350487 10 6 0 0.689550 -0.695502 -1.003669 11 6 0 0.689772 0.696356 -1.003028 12 1 0 3.445477 -0.000508 0.067426 13 1 0 0.419138 -1.382055 -1.786033 14 1 0 0.419498 1.383689 -1.784747 15 1 0 2.236822 -0.000875 1.437362 16 8 0 1.746751 -1.153782 -0.211233 17 8 0 1.747147 1.153595 -0.210238 18 6 0 -0.709840 0.775100 1.436251 19 1 0 0.276037 1.168686 1.724985 20 1 0 -1.412472 1.140999 2.202893 21 6 0 -0.710433 -0.776819 1.435370 22 1 0 -1.413554 -1.143034 2.201416 23 1 0 0.275067 -1.171492 1.723893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405176 0.000000 3 C 2.398124 1.388629 0.000000 4 C 1.388632 2.398138 2.720469 0.000000 5 H 1.087250 2.164481 3.381123 2.156467 0.000000 6 H 2.164488 1.087250 2.156463 3.381137 2.492841 7 H 3.386857 2.150493 1.089130 3.800092 4.281437 8 H 2.150477 3.386876 3.800128 1.089135 2.486996 9 C 4.627628 4.627432 3.780793 3.781277 5.485204 10 C 2.781407 3.113104 2.965154 2.237617 3.416538 11 C 3.113161 2.781250 2.237418 2.965442 3.891226 12 H 5.612405 5.612224 4.778464 4.778893 6.402625 13 H 2.810548 3.432981 3.677655 2.449790 3.101288 14 H 3.432858 2.810336 2.449790 3.677776 4.063304 15 H 4.851841 4.851602 3.871339 3.871938 5.800506 16 O 3.874442 4.272262 3.837578 2.907334 4.566843 17 O 4.272394 3.874239 2.907026 3.838057 5.158182 18 C 2.917289 2.515925 1.511921 2.551052 4.001748 19 H 3.846020 3.391721 2.154154 3.317578 4.929659 20 H 3.483358 2.987316 2.123984 3.274977 4.510675 21 C 2.515889 2.917266 2.551050 1.511925 3.484976 22 H 2.987093 3.483094 3.274795 2.123949 3.827563 23 H 3.391765 3.846128 3.317731 2.154186 4.297505 6 7 8 9 10 6 H 0.000000 7 H 2.487021 0.000000 8 H 4.281458 4.872184 0.000000 9 C 5.484892 4.183138 4.184115 0.000000 10 C 3.891167 3.698682 2.627255 2.277856 0.000000 11 C 3.416244 2.626661 3.699235 2.277844 1.391858 12 H 6.402324 5.068711 5.069650 1.098392 3.037333 13 H 4.063507 4.450422 2.516592 3.214804 1.075439 14 H 3.100873 2.516280 4.450738 3.214818 2.237420 15 H 5.800136 4.295578 4.296687 1.096819 2.972405 16 O 5.158043 4.524727 3.039343 1.432492 1.398446 17 O 4.566437 3.038460 4.525552 1.432496 2.273149 18 C 3.485016 2.209860 3.527699 3.369473 3.173984 19 H 4.297473 2.486117 4.193096 2.774961 3.330427 20 H 3.827801 2.582199 4.218567 4.375947 4.251267 21 C 4.001723 3.527704 2.209842 3.369924 2.813446 22 H 4.510386 4.218447 2.582128 4.376558 3.859521 23 H 4.929774 4.193228 2.486137 2.775962 2.799635 11 12 13 14 15 11 C 0.000000 12 H 3.037335 0.000000 13 H 2.237438 3.808242 0.000000 14 H 1.075434 3.808293 2.765744 0.000000 15 H 2.972372 1.826902 3.949925 3.949895 0.000000 16 O 2.273138 2.072043 2.072356 3.267462 2.070563 17 O 1.398437 2.072047 3.267454 2.072359 2.070548 18 C 2.813396 4.443187 4.038691 3.467076 3.047123 19 H 2.799344 3.762960 4.342119 3.519236 2.301147 20 H 3.859413 5.427976 5.062818 4.395029 3.899649 21 C 3.174367 4.443593 3.466940 4.039021 3.047689 22 H 4.251564 5.428578 4.394956 5.062993 3.900455 23 H 3.331206 3.763852 3.519186 4.342852 2.302374 16 17 18 19 20 16 O 0.000000 17 O 2.307378 0.000000 18 C 3.531237 2.981773 0.000000 19 H 3.362410 2.430942 1.100104 0.000000 20 H 4.590721 3.975745 1.102412 1.755057 0.000000 21 C 2.981805 3.531887 1.551920 2.200452 2.181737 22 H 3.975993 4.591362 2.181726 2.902715 2.284034 23 H 2.431230 3.363616 2.200455 2.340179 2.902559 21 22 23 21 C 0.000000 22 H 1.102415 0.000000 23 H 1.100102 1.755073 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.068228 -0.701919 -0.708749 2 6 0 -2.067889 0.703257 -0.708035 3 6 0 -1.141911 1.360264 0.091461 4 6 0 -1.142580 -1.360204 0.090084 5 1 0 -2.641817 -1.245229 -1.455691 6 1 0 -2.641188 1.247612 -1.454439 7 1 0 -1.004300 2.436114 -0.007605 8 1 0 -1.005721 -2.436069 -0.009924 9 6 0 2.373422 -0.000311 0.384151 10 6 0 0.698486 -0.695564 -0.994196 11 6 0 0.698644 0.696294 -0.993686 12 1 0 3.438679 -0.000356 0.116398 13 1 0 0.439392 -1.382203 -1.780305 14 1 0 0.439626 1.383541 -1.779281 15 1 0 2.210427 -0.000640 1.468792 16 8 0 1.744187 -1.153726 -0.186577 17 8 0 1.744478 1.153652 -0.185799 18 6 0 -0.735944 0.775216 1.425183 19 1 0 0.245658 1.168869 1.728042 20 1 0 -1.449554 1.141160 2.181595 21 6 0 -0.736464 -0.776703 1.424443 22 1 0 -1.450526 -1.142873 2.180322 23 1 0 0.244796 -1.171309 1.727162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9062828 1.0590971 0.9898701 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.2833102123 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\exo b3lyp TS try 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000050 0.006232 -0.000017 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486819740 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0093 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 -0.008233415 0.006026260 0.001204955 2 6 -0.008245909 -0.006023035 0.001202189 3 6 0.008619499 -0.000577292 -0.003671818 4 6 0.008602505 0.000584787 -0.003653055 5 1 0.000582668 -0.000240368 -0.001144925 6 1 0.000582511 0.000240852 -0.001144410 7 1 -0.002385030 0.000223946 0.000483261 8 1 -0.002369551 -0.000217336 0.000470957 9 6 -0.007235353 0.000003962 -0.007818698 10 6 -0.000807039 -0.009525747 0.009080658 11 6 -0.000814719 0.009497371 0.009101885 12 1 0.000423567 -0.000001310 0.003734971 13 1 0.001633197 0.002790043 -0.004234413 14 1 0.001631297 -0.002782233 -0.004239375 15 1 0.003951569 -0.000003778 0.000139238 16 8 0.004051036 0.005731714 -0.001393857 17 8 0.004053611 -0.005730803 -0.001399896 18 6 -0.000200256 0.002867282 0.004843945 19 1 -0.003321078 0.000546757 -0.001794388 20 1 0.001500992 -0.000581335 -0.001406660 21 6 -0.000209665 -0.002872804 0.004840762 22 1 0.001504030 0.000581385 -0.001403729 23 1 -0.003314468 -0.000538318 -0.001797595 ------------------------------------------------------------------- Cartesian Forces: Max 0.009525747 RMS 0.004089571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005731961 RMS 0.001404983 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 --- -0.04203 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01827 0.01977 0.02290 0.02358 0.02509 Eigenvalues --- 0.02907 0.03107 0.03316 0.03318 0.03725 Eigenvalues --- 0.04171 0.04290 0.04729 0.05028 0.05279 Eigenvalues --- 0.05302 0.05451 0.05630 0.06217 0.06465 Eigenvalues --- 0.08238 0.08398 0.08865 0.09429 0.11210 Eigenvalues --- 0.11790 0.12182 0.12728 0.15489 0.16233 Eigenvalues --- 0.16921 0.18900 0.23090 0.23912 0.25533 Eigenvalues --- 0.26075 0.27577 0.28269 0.29833 0.30385 Eigenvalues --- 0.31000 0.32080 0.33288 0.33984 0.35160 Eigenvalues --- 0.35180 0.36042 0.36146 0.38798 0.38921 Eigenvalues --- 0.40713 0.40989 0.43287 Eigenvectors required to have negative eigenvalues: R10 R7 D70 D72 D76 1 -0.55582 -0.55575 0.18266 -0.18261 -0.14314 D79 R16 D66 D68 D16 1 0.14310 0.13459 -0.11439 0.11439 -0.11011 RFO step: Lambda0=7.599889174D-04 Lambda=-3.67537625D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02746586 RMS(Int)= 0.00035236 Iteration 2 RMS(Cart)= 0.00034602 RMS(Int)= 0.00016607 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65540 -0.00452 0.00000 0.00383 0.00356 2.65896 R2 2.62413 0.00573 0.00000 -0.00474 -0.00487 2.61927 R3 2.05460 0.00058 0.00000 0.00191 0.00191 2.05651 R4 2.62413 0.00573 0.00000 -0.00472 -0.00485 2.61928 R5 2.05460 0.00058 0.00000 0.00191 0.00191 2.05651 R6 2.05816 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R7 4.22811 0.00084 0.00000 0.12793 0.12806 4.35617 R8 2.85712 0.00124 0.00000 0.00508 0.00512 2.86224 R9 2.05817 -0.00012 0.00000 -0.00022 -0.00022 2.05795 R10 4.22848 0.00084 0.00000 0.12796 0.12810 4.35658 R11 2.85713 0.00124 0.00000 0.00506 0.00511 2.86223 R12 2.07566 -0.00055 0.00000 0.00031 0.00031 2.07597 R13 2.07269 -0.00059 0.00000 0.00197 0.00183 2.07451 R14 2.70702 -0.00401 0.00000 -0.01491 -0.01502 2.69199 R15 2.70703 -0.00401 0.00000 -0.01492 -0.01503 2.69199 R16 2.63023 0.00238 0.00000 -0.00818 -0.00776 2.62247 R17 2.03229 0.00089 0.00000 0.00288 0.00288 2.03517 R18 2.64268 -0.00220 0.00000 -0.01143 -0.01143 2.63125 R19 2.03228 0.00089 0.00000 0.00290 0.00290 2.03518 R20 2.64266 -0.00219 0.00000 -0.01140 -0.01139 2.63127 R21 4.34854 0.00153 0.00000 0.07411 0.07411 4.42265 R22 4.35086 0.00153 0.00000 0.07340 0.07340 4.42426 R23 2.07890 -0.00229 0.00000 -0.00844 -0.00844 2.07045 R24 2.08326 -0.00213 0.00000 -0.00673 -0.00673 2.07653 R25 2.93270 0.00133 0.00000 0.01204 0.01196 2.94467 R26 2.08326 -0.00213 0.00000 -0.00673 -0.00673 2.07653 R27 2.07889 -0.00229 0.00000 -0.00843 -0.00844 2.07045 A1 2.06417 -0.00014 0.00000 0.00345 0.00333 2.06750 A2 2.09461 0.00001 0.00000 -0.00353 -0.00381 2.09080 A3 2.10596 -0.00008 0.00000 -0.00658 -0.00680 2.09916 A4 2.06416 -0.00015 0.00000 0.00344 0.00332 2.06747 A5 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A6 2.10596 -0.00008 0.00000 -0.00657 -0.00680 2.09916 A7 2.09353 -0.00069 0.00000 -0.01166 -0.01208 2.08145 A8 1.70006 0.00291 0.00000 0.02263 0.02250 1.72257 A9 2.09885 -0.00030 0.00000 0.00088 0.00111 2.09997 A10 1.71640 0.00019 0.00000 0.01639 0.01661 1.73301 A11 2.01368 0.00020 0.00000 0.00480 0.00490 2.01859 A12 1.66305 -0.00130 0.00000 -0.02528 -0.02524 1.63781 A13 2.09349 -0.00069 0.00000 -0.01162 -0.01205 2.08144 A14 1.70005 0.00291 0.00000 0.02260 0.02248 1.72252 A15 2.09879 -0.00030 0.00000 0.00092 0.00116 2.09995 A16 1.71684 0.00018 0.00000 0.01610 0.01632 1.73316 A17 2.01365 0.00020 0.00000 0.00485 0.00495 2.01859 A18 1.66295 -0.00129 0.00000 -0.02527 -0.02523 1.63772 A19 1.96621 -0.00221 0.00000 -0.04327 -0.04324 1.92297 A20 1.90589 0.00048 0.00000 0.01017 0.01009 1.91597 A21 1.90589 0.00048 0.00000 0.01017 0.01009 1.91598 A22 1.90548 -0.00010 0.00000 0.01089 0.01094 1.91642 A23 1.90546 -0.00011 0.00000 0.01090 0.01095 1.91641 A24 1.87260 0.00165 0.00000 0.00326 0.00292 1.87552 A25 1.87229 -0.00033 0.00000 -0.00656 -0.00654 1.86575 A26 1.53712 0.00144 0.00000 0.00835 0.00786 1.54498 A27 1.81119 0.00233 0.00000 0.03133 0.03126 1.84245 A28 2.26369 -0.00235 0.00000 -0.03647 -0.03629 2.22740 A29 1.90427 -0.00095 0.00000 -0.00061 -0.00085 1.90342 A30 1.97481 0.00160 0.00000 0.02141 0.02093 1.99574 A31 1.87218 -0.00032 0.00000 -0.00645 -0.00643 1.86575 A32 1.53731 0.00143 0.00000 0.00833 0.00783 1.54514 A33 1.81107 0.00233 0.00000 0.03137 0.03130 1.84236 A34 2.26366 -0.00235 0.00000 -0.03648 -0.03630 2.22736 A35 1.90429 -0.00095 0.00000 -0.00065 -0.00089 1.90340 A36 1.97483 0.00160 0.00000 0.02139 0.02090 1.99573 A37 1.81125 -0.00015 0.00000 -0.00279 -0.00278 1.80847 A38 1.81110 -0.00015 0.00000 -0.00275 -0.00274 1.80836 A39 1.06652 -0.00019 0.00000 -0.00779 -0.00787 1.05866 A40 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86683 A41 1.86999 0.00008 0.00000 -0.00300 -0.00316 1.86683 A42 1.92194 -0.00001 0.00000 -0.00742 -0.00717 1.91477 A43 1.87865 0.00009 0.00000 -0.00033 -0.00037 1.87828 A44 1.96757 -0.00039 0.00000 -0.00013 -0.00031 1.96726 A45 1.84410 -0.00013 0.00000 -0.00037 -0.00043 1.84366 A46 1.93720 0.00030 0.00000 0.01026 0.01013 1.94733 A47 1.90928 0.00015 0.00000 -0.00234 -0.00217 1.90711 A48 2.15193 0.00000 0.00000 0.00493 0.00475 2.15668 A49 1.96757 -0.00039 0.00000 -0.00013 -0.00032 1.96725 A50 1.87859 0.00009 0.00000 -0.00030 -0.00034 1.87825 A51 1.92198 -0.00001 0.00000 -0.00743 -0.00718 1.91480 A52 1.90926 0.00015 0.00000 -0.00233 -0.00216 1.90710 A53 1.93721 0.00030 0.00000 0.01026 0.01012 1.94733 A54 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A55 2.15106 0.00000 0.00000 0.00520 0.00503 2.15609 D1 0.00001 0.00000 0.00000 0.00005 0.00005 0.00006 D2 2.93781 -0.00118 0.00000 -0.03710 -0.03725 2.90056 D3 -2.93784 0.00119 0.00000 0.03717 0.03733 -2.90051 D4 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D5 -2.96597 -0.00041 0.00000 -0.02192 -0.02164 -2.98760 D6 -1.14842 0.00143 0.00000 0.00812 0.00824 -1.14019 D7 0.60664 0.00163 0.00000 -0.00758 -0.00746 0.59919 D8 -0.02950 -0.00159 0.00000 -0.05891 -0.05873 -0.08822 D9 1.78805 0.00025 0.00000 -0.02887 -0.02885 1.75919 D10 -2.74007 0.00045 0.00000 -0.04457 -0.04455 -2.78462 D11 2.96568 0.00041 0.00000 0.02215 0.02187 2.98755 D12 1.14864 -0.00144 0.00000 -0.00824 -0.00835 1.14029 D13 -0.60657 -0.00163 0.00000 0.00747 0.00735 -0.59922 D14 0.02925 0.00160 0.00000 0.05917 0.05899 0.08824 D15 -1.78779 -0.00026 0.00000 0.02878 0.02877 -1.75902 D16 2.74019 -0.00045 0.00000 0.04449 0.04447 2.78465 D17 -0.99995 0.00104 0.00000 0.01181 0.01167 -0.98827 D18 1.29015 -0.00100 0.00000 -0.02556 -0.02560 1.26455 D19 -3.01424 0.00118 0.00000 0.00079 0.00088 -3.01336 D20 -3.12687 0.00097 0.00000 0.01419 0.01386 -3.11300 D21 -0.83677 -0.00107 0.00000 -0.02317 -0.02341 -0.86018 D22 1.14203 0.00111 0.00000 0.00318 0.00307 1.14510 D23 1.12038 0.00101 0.00000 0.01168 0.01145 1.13183 D24 -2.87271 -0.00103 0.00000 -0.02568 -0.02583 -2.89853 D25 -0.89390 0.00115 0.00000 0.00067 0.00065 -0.89325 D26 2.74939 0.00157 0.00000 -0.00050 -0.00052 2.74887 D27 -1.53164 0.00146 0.00000 -0.00497 -0.00492 -1.53656 D28 0.57552 0.00147 0.00000 -0.00820 -0.00808 0.56744 D29 -0.80410 -0.00059 0.00000 -0.01840 -0.01852 -0.82262 D30 1.19806 -0.00069 0.00000 -0.02287 -0.02293 1.17514 D31 -2.97796 -0.00069 0.00000 -0.02609 -0.02608 -3.00404 D32 0.97331 -0.00100 0.00000 -0.01179 -0.01171 0.96160 D33 2.97547 -0.00110 0.00000 -0.01627 -0.01612 2.95935 D34 -1.20055 -0.00110 0.00000 -0.01949 -0.01927 -1.21983 D35 0.99948 -0.00104 0.00000 -0.01169 -0.01155 0.98793 D36 -1.29060 0.00100 0.00000 0.02568 0.02573 -1.26487 D37 3.01385 -0.00118 0.00000 -0.00069 -0.00077 3.01307 D38 3.12646 -0.00097 0.00000 -0.01410 -0.01377 3.11269 D39 0.83639 0.00107 0.00000 0.02327 0.02351 0.85989 D40 -1.14236 -0.00111 0.00000 -0.00310 -0.00300 -1.14536 D41 -1.12076 -0.00101 0.00000 -0.01160 -0.01137 -1.13213 D42 2.87234 0.00103 0.00000 0.02577 0.02591 2.89825 D43 0.89360 -0.00115 0.00000 -0.00061 -0.00059 0.89301 D44 -0.57580 -0.00147 0.00000 0.00835 0.00823 -0.56757 D45 1.53130 -0.00146 0.00000 0.00516 0.00511 1.53641 D46 -2.74971 -0.00157 0.00000 0.00068 0.00069 -2.74901 D47 2.97803 0.00068 0.00000 0.02592 0.02591 3.00394 D48 -1.19805 0.00069 0.00000 0.02273 0.02279 -1.17527 D49 0.80413 0.00058 0.00000 0.01824 0.01837 0.82249 D50 1.20018 0.00110 0.00000 0.01963 0.01941 1.21959 D51 -2.97591 0.00111 0.00000 0.01643 0.01629 -2.95962 D52 -0.97373 0.00100 0.00000 0.01195 0.01187 -0.96185 D53 2.59098 0.00012 0.00000 0.00440 0.00443 2.59541 D54 -2.59055 -0.00012 0.00000 -0.00454 -0.00457 -2.59512 D55 -1.57170 -0.00081 0.00000 -0.00375 -0.00372 -1.57542 D56 -0.47004 -0.00105 0.00000 -0.01268 -0.01272 -0.48277 D57 0.47049 0.00105 0.00000 0.01253 0.01257 0.48306 D58 1.57214 0.00081 0.00000 0.00360 0.00357 1.57571 D59 -2.14149 -0.00277 0.00000 -0.06248 -0.06254 -2.20403 D60 1.98502 -0.00027 0.00000 -0.02241 -0.02243 1.96259 D61 -0.07787 -0.00102 0.00000 -0.04307 -0.04323 -0.12111 D62 2.14152 0.00277 0.00000 0.06248 0.06255 2.20407 D63 -1.98500 0.00027 0.00000 0.02242 0.02244 -1.96256 D64 0.07790 0.00102 0.00000 0.04307 0.04324 0.12115 D65 0.00024 0.00000 0.00000 -0.00007 -0.00007 0.00017 D66 -1.78468 -0.00053 0.00000 0.01245 0.01241 -1.77227 D67 1.95157 0.00209 0.00000 0.03279 0.03261 1.98418 D68 1.78502 0.00053 0.00000 -0.01264 -0.01260 1.77241 D69 0.00010 0.00000 0.00000 -0.00012 -0.00012 -0.00003 D70 -2.54684 0.00261 0.00000 0.02021 0.02007 -2.52676 D71 -1.95128 -0.00209 0.00000 -0.03284 -0.03267 -1.98394 D72 2.54699 -0.00261 0.00000 -0.02033 -0.02018 2.52680 D73 0.00005 0.00000 0.00000 0.00001 0.00001 0.00007 D74 -1.94279 0.00021 0.00000 0.01925 0.01917 -1.92362 D75 0.04879 0.00057 0.00000 0.02684 0.02686 0.07565 D76 2.70244 -0.00288 0.00000 -0.00994 -0.01045 2.69199 D77 1.94253 -0.00020 0.00000 -0.01914 -0.01907 1.92346 D78 -0.04887 -0.00057 0.00000 -0.02686 -0.02688 -0.07575 D79 -2.70254 0.00288 0.00000 0.01003 0.01054 -2.69200 D80 1.23139 0.00047 0.00000 0.02845 0.02845 1.25983 D81 -0.48449 0.00060 0.00000 0.03147 0.03146 -0.45303 D82 -1.23175 -0.00048 0.00000 -0.02836 -0.02836 -1.26011 D83 0.48437 -0.00060 0.00000 -0.03144 -0.03143 0.45294 D84 -1.74717 -0.00017 0.00000 -0.02730 -0.02734 -1.77451 D85 2.51204 -0.00020 0.00000 -0.02308 -0.02318 2.48886 D86 0.44407 -0.00046 0.00000 -0.02547 -0.02570 0.41837 D87 0.00018 0.00000 0.00000 -0.00008 -0.00008 0.00010 D88 -2.08928 0.00004 0.00000 0.00197 0.00202 -2.08727 D89 2.16572 -0.00007 0.00000 -0.00212 -0.00203 2.16370 D90 -2.16530 0.00007 0.00000 0.00192 0.00183 -2.16346 D91 2.02842 0.00011 0.00000 0.00398 0.00394 2.03236 D92 0.00024 0.00000 0.00000 -0.00011 -0.00011 0.00013 D93 2.08973 -0.00004 0.00000 -0.00218 -0.00223 2.08750 D94 0.00027 0.00000 0.00000 -0.00013 -0.00013 0.00014 D95 -2.02791 -0.00011 0.00000 -0.00422 -0.00417 -2.03209 D96 1.74733 0.00017 0.00000 0.02727 0.02731 1.77464 D97 -0.44394 0.00046 0.00000 0.02546 0.02569 -0.41825 D98 -2.51191 0.00020 0.00000 0.02306 0.02317 -2.48873 Item Value Threshold Converged? Maximum Force 0.005732 0.000450 NO RMS Force 0.001405 0.000300 NO Maximum Displacement 0.117608 0.001800 NO RMS Displacement 0.027424 0.001200 NO Predicted change in Energy=-1.619568D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111774 -0.702717 -0.659046 2 6 0 -2.111404 0.704342 -0.658205 3 6 0 -1.169693 1.364098 0.115788 4 6 0 -1.170472 -1.363919 0.114203 5 1 0 -2.677368 -1.242851 -1.415793 6 1 0 -2.676703 1.245683 -1.414310 7 1 0 -1.060964 2.443150 0.016860 8 1 0 -1.062363 -2.442916 0.014015 9 6 0 2.415284 -0.000531 0.342168 10 6 0 0.731383 -0.693477 -1.003088 11 6 0 0.731590 0.694273 -1.002394 12 1 0 3.488970 -0.000613 0.109733 13 1 0 0.454972 -1.350445 -1.810456 14 1 0 0.455388 1.352101 -1.809138 15 1 0 2.263207 -0.001008 1.429369 16 8 0 1.797712 -1.148667 -0.232036 17 8 0 1.798115 1.148362 -0.230950 18 6 0 -0.721083 0.778312 1.438557 19 1 0 0.262168 1.180698 1.706363 20 1 0 -1.410504 1.140733 2.213686 21 6 0 -0.721603 -0.779939 1.437678 22 1 0 -1.411375 -1.142770 2.212305 23 1 0 0.261344 -1.183283 1.705161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407059 0.000000 3 C 2.399918 1.386061 0.000000 4 C 1.386056 2.399932 2.728018 0.000000 5 H 1.088259 2.164674 3.378611 2.150879 0.000000 6 H 2.164677 1.088258 2.150884 3.378625 2.488534 7 H 3.384897 2.140698 1.089018 3.809887 4.272219 8 H 2.140694 3.384908 3.809887 1.089018 2.468350 9 C 4.689323 4.689189 3.842593 3.842973 5.528914 10 C 2.863912 3.186578 3.016553 2.305404 3.477316 11 C 3.186564 2.863771 2.305185 3.016751 3.942632 12 H 5.696692 5.696567 4.854443 4.854794 6.472566 13 H 2.886778 3.483694 3.703877 2.519239 3.158939 14 H 3.483577 2.886635 2.519201 3.703975 4.086889 15 H 4.898401 4.898236 3.920946 3.921395 5.834930 16 O 3.957940 4.347004 3.903903 2.996052 4.629956 17 O 4.347067 3.957782 2.995773 3.904253 5.210729 18 C 2.920172 2.516918 1.514633 2.558322 4.007426 19 H 3.844218 3.384072 2.147973 3.326034 4.925679 20 H 3.484634 2.988220 2.123454 3.276999 4.523221 21 C 2.516901 2.920165 2.558334 1.514629 3.490215 22 H 2.988120 3.484494 3.276917 2.123434 3.843937 23 H 3.384097 3.844290 3.326128 2.147993 4.287183 6 7 8 9 10 6 H 0.000000 7 H 2.468357 0.000000 8 H 4.272232 4.886067 0.000000 9 C 5.528706 4.261655 4.262271 0.000000 10 C 3.942651 3.753828 2.704175 2.263936 0.000000 11 C 3.477095 2.703831 3.754107 2.263940 1.387750 12 H 6.472363 5.165511 5.166105 1.098557 3.053312 13 H 4.087078 4.475323 2.612373 3.209187 1.076966 14 H 3.158672 2.612275 4.475446 3.209193 2.215915 15 H 5.834678 4.361101 4.361830 1.097786 2.956830 16 O 5.210669 4.597295 3.148912 1.424542 1.392399 17 O 4.629666 3.148367 4.597784 1.424541 2.264174 18 C 3.490234 2.215497 3.538658 3.412545 3.199601 19 H 4.287165 2.489756 4.212957 2.809313 3.327734 20 H 3.844038 2.577695 4.219277 4.409276 4.277808 21 C 4.007417 3.538671 2.215497 3.412869 2.841827 22 H 4.523063 4.219193 2.577726 4.409699 3.889991 23 H 4.925759 4.213060 2.489750 2.810002 2.792035 11 12 13 14 15 11 C 0.000000 12 H 3.053332 0.000000 13 H 2.215933 3.835925 0.000000 14 H 1.076968 3.835951 2.702547 0.000000 15 H 2.956812 1.801092 3.948058 3.948043 0.000000 16 O 2.264176 2.072483 2.082085 3.246987 2.072214 17 O 1.392407 2.072486 3.246985 2.082090 2.072202 18 C 2.841754 4.482972 4.058423 3.501548 3.084382 19 H 2.791833 3.789060 4.337266 3.524977 2.340366 20 H 3.889868 5.452902 5.087209 4.439521 3.926179 21 C 3.199848 4.483270 3.501454 4.058659 3.084785 22 H 4.278005 5.453321 4.439481 5.087356 3.926725 23 H 3.328244 3.789679 3.524912 4.337756 2.341216 16 17 18 19 20 16 O 0.000000 17 O 2.297029 0.000000 18 C 3.584473 3.044758 0.000000 19 H 3.397238 2.472522 1.095635 0.000000 20 H 4.638486 4.033800 1.098852 1.748372 0.000000 21 C 3.044807 3.584919 1.558251 2.209998 2.183061 22 H 4.033990 4.638923 2.183059 2.907787 2.283504 23 H 2.472722 3.398053 2.209999 2.363981 2.907701 21 22 23 21 C 0.000000 22 H 1.098854 0.000000 23 H 1.095637 1.748378 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.103705 -0.703073 -0.716764 2 6 0 -2.103486 0.703986 -0.716268 3 6 0 -1.183354 1.364027 0.083023 4 6 0 -1.183840 -1.363991 0.082104 5 1 0 -2.648344 -1.243451 -1.488559 6 1 0 -2.647947 1.245083 -1.487684 7 1 0 -1.072059 2.443065 -0.013166 8 1 0 -1.072933 -2.443002 -0.014820 9 6 0 2.394216 -0.000194 0.407698 10 6 0 0.747796 -0.693640 -0.982929 11 6 0 0.747858 0.694110 -0.982579 12 1 0 3.473857 -0.000229 0.204711 13 1 0 0.493628 -1.350837 -1.797389 14 1 0 0.493761 1.351710 -1.796740 15 1 0 2.212465 -0.000415 1.490334 16 8 0 1.792682 -1.148533 -0.182890 17 8 0 1.792846 1.148496 -0.182372 18 6 0 -0.771031 0.778614 1.417712 19 1 0 0.204491 1.181163 1.712206 20 1 0 -1.481425 1.141160 2.173607 21 6 0 -0.771385 -0.779637 1.417211 22 1 0 -1.482049 -1.142343 2.172777 23 1 0 0.203917 -1.182818 1.711576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097482 1.0247424 0.9593362 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1094257486 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\exo b3lyp TS try 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000078 0.005290 -0.000023 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488547784 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0093 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 -0.001314881 0.000249855 -0.000001599 2 6 -0.001315924 -0.000250423 -0.000000013 3 6 0.000981894 0.000059085 -0.000511636 4 6 0.000979975 -0.000055362 -0.000507823 5 1 -0.000001800 0.000008751 -0.000053145 6 1 -0.000002310 -0.000008786 -0.000052973 7 1 -0.000293944 0.000081233 0.000326991 8 1 -0.000290762 -0.000080766 0.000323873 9 6 0.000131950 0.000000737 -0.000640747 10 6 -0.000528490 -0.001377175 0.001100201 11 6 -0.000527475 0.001370331 0.001105820 12 1 0.000048984 0.000000234 0.000213631 13 1 0.000288713 0.000355030 -0.000548813 14 1 0.000288791 -0.000354075 -0.000548539 15 1 0.000251563 -0.000002629 0.000343010 16 8 0.001345950 0.000042109 -0.000353203 17 8 0.001346364 -0.000041802 -0.000353960 18 6 -0.000466915 -0.000035026 0.000444776 19 1 -0.000232394 0.000224097 -0.000405630 20 1 0.000003985 -0.000012889 0.000040831 21 6 -0.000468266 0.000035415 0.000445250 22 1 0.000004773 0.000013067 0.000041980 23 1 -0.000229780 -0.000221009 -0.000408283 ------------------------------------------------------------------- Cartesian Forces: Max 0.001377175 RMS 0.000540197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001008245 RMS 0.000248015 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 --- -0.04111 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00735 0.01368 0.01422 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02289 0.02353 0.02508 Eigenvalues --- 0.02901 0.03107 0.03311 0.03317 0.03725 Eigenvalues --- 0.04127 0.04286 0.04726 0.05036 0.05275 Eigenvalues --- 0.05293 0.05448 0.05468 0.06221 0.06463 Eigenvalues --- 0.08229 0.08347 0.08869 0.09355 0.11191 Eigenvalues --- 0.11771 0.12154 0.12716 0.15481 0.16223 Eigenvalues --- 0.16912 0.18888 0.23043 0.23905 0.25520 Eigenvalues --- 0.26043 0.27575 0.28249 0.29809 0.30385 Eigenvalues --- 0.30981 0.32068 0.33289 0.33977 0.35159 Eigenvalues --- 0.35180 0.36041 0.36145 0.38798 0.38920 Eigenvalues --- 0.40705 0.40971 0.43198 Eigenvectors required to have negative eigenvalues: R10 R7 D70 D72 D76 1 -0.55808 -0.55808 0.17998 -0.17996 -0.14543 D79 R16 D66 D68 D13 1 0.14542 0.13259 -0.11203 0.11200 -0.10538 RFO step: Lambda0=3.048332391D-06 Lambda=-2.21885999D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00853302 RMS(Int)= 0.00007607 Iteration 2 RMS(Cart)= 0.00006808 RMS(Int)= 0.00004321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65896 -0.00009 0.00000 0.00188 0.00187 2.66083 R2 2.61927 0.00101 0.00000 0.00047 0.00047 2.61974 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 2.61928 0.00101 0.00000 0.00046 0.00046 2.61973 R5 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R6 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R7 4.35617 0.00064 0.00000 0.02344 0.02347 4.37964 R8 2.86224 0.00009 0.00000 0.00073 0.00070 2.86294 R9 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R10 4.35658 0.00064 0.00000 0.02313 0.02316 4.37974 R11 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R12 2.07597 0.00000 0.00000 -0.00088 -0.00088 2.07510 R13 2.07451 0.00027 0.00000 0.00175 0.00178 2.07629 R14 2.69199 -0.00013 0.00000 0.00078 0.00075 2.69274 R15 2.69199 -0.00013 0.00000 0.00079 0.00075 2.69275 R16 2.62247 0.00089 0.00000 0.00197 0.00205 2.62452 R17 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R18 2.63125 0.00052 0.00000 0.00103 0.00110 2.63235 R19 2.03518 0.00012 0.00000 0.00057 0.00057 2.03575 R20 2.63127 0.00052 0.00000 0.00102 0.00108 2.63235 R21 4.42265 0.00052 0.00000 0.00056 0.00055 4.42320 R22 4.42426 0.00051 0.00000 -0.00081 -0.00082 4.42343 R23 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R24 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R25 2.94467 -0.00003 0.00000 0.00036 0.00033 2.94499 R26 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R27 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 A1 2.06750 -0.00010 0.00000 0.00025 0.00024 2.06774 A2 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A3 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A4 2.06747 -0.00010 0.00000 0.00027 0.00027 2.06774 A5 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A6 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A7 2.08145 -0.00005 0.00000 -0.00065 -0.00068 2.08076 A8 1.72257 0.00058 0.00000 0.00438 0.00439 1.72696 A9 2.09997 -0.00011 0.00000 -0.00063 -0.00063 2.09934 A10 1.73301 0.00002 0.00000 0.00627 0.00627 1.73927 A11 2.01859 0.00000 0.00000 -0.00181 -0.00180 2.01679 A12 1.63781 -0.00025 0.00000 -0.00362 -0.00364 1.63417 A13 2.08144 -0.00005 0.00000 -0.00065 -0.00068 2.08076 A14 1.72252 0.00058 0.00000 0.00441 0.00443 1.72695 A15 2.09995 -0.00011 0.00000 -0.00061 -0.00061 2.09934 A16 1.73316 0.00001 0.00000 0.00615 0.00614 1.73931 A17 2.01859 0.00000 0.00000 -0.00181 -0.00180 2.01679 A18 1.63772 -0.00025 0.00000 -0.00356 -0.00358 1.63414 A19 1.92297 0.00018 0.00000 -0.00300 -0.00306 1.91990 A20 1.91597 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A21 1.91598 -0.00005 0.00000 -0.00022 -0.00018 1.91580 A22 1.91642 -0.00023 0.00000 0.00257 0.00268 1.91910 A23 1.91641 -0.00023 0.00000 0.00258 0.00269 1.91910 A24 1.87552 0.00038 0.00000 -0.00165 -0.00188 1.87364 A25 1.86575 -0.00010 0.00000 -0.00144 -0.00145 1.86430 A26 1.54498 0.00015 0.00000 0.00004 0.00000 1.54498 A27 1.84245 0.00054 0.00000 0.01940 0.01944 1.86189 A28 2.22740 -0.00023 0.00000 -0.00793 -0.00793 2.21948 A29 1.90342 -0.00017 0.00000 -0.00081 -0.00092 1.90250 A30 1.99574 0.00010 0.00000 -0.00080 -0.00086 1.99487 A31 1.86575 -0.00010 0.00000 -0.00144 -0.00145 1.86430 A32 1.54514 0.00015 0.00000 -0.00010 -0.00014 1.54501 A33 1.84236 0.00054 0.00000 0.01943 0.01947 1.86183 A34 2.22736 -0.00023 0.00000 -0.00789 -0.00789 2.21948 A35 1.90340 -0.00017 0.00000 -0.00080 -0.00091 1.90250 A36 1.99573 0.00010 0.00000 -0.00079 -0.00085 1.99488 A37 1.80847 0.00013 0.00000 0.01424 0.01419 1.82266 A38 1.80836 0.00013 0.00000 0.01434 0.01430 1.82265 A39 1.05866 -0.00018 0.00000 0.00263 0.00262 1.06128 A40 1.86683 -0.00004 0.00000 -0.00115 -0.00137 1.86546 A41 1.86683 -0.00004 0.00000 -0.00115 -0.00137 1.86546 A42 1.91477 0.00000 0.00000 -0.00488 -0.00491 1.90986 A43 1.87828 -0.00003 0.00000 0.00157 0.00158 1.87986 A44 1.96726 0.00007 0.00000 0.00049 0.00049 1.96776 A45 1.84366 0.00003 0.00000 0.00028 0.00030 1.84396 A46 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94986 A47 1.90711 0.00000 0.00000 0.00003 0.00001 1.90712 A48 2.15668 0.00021 0.00000 -0.00186 -0.00188 2.15480 A49 1.96725 0.00007 0.00000 0.00049 0.00050 1.96775 A50 1.87825 -0.00003 0.00000 0.00159 0.00161 1.87986 A51 1.91480 0.00000 0.00000 -0.00490 -0.00492 1.90988 A52 1.90710 0.00000 0.00000 0.00003 0.00002 1.90712 A53 1.94733 -0.00006 0.00000 0.00252 0.00252 1.94985 A54 1.84367 0.00003 0.00000 0.00027 0.00028 1.84395 A55 2.15609 0.00021 0.00000 -0.00135 -0.00137 2.15472 D1 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D2 2.90056 -0.00009 0.00000 -0.00132 -0.00132 2.89924 D3 -2.90051 0.00009 0.00000 0.00128 0.00128 -2.89923 D4 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D5 -2.98760 -0.00015 0.00000 -0.00861 -0.00860 -2.99621 D6 -1.14019 0.00022 0.00000 0.00126 0.00127 -1.13892 D7 0.59919 0.00025 0.00000 -0.00038 -0.00039 0.59880 D8 -0.08822 -0.00025 0.00000 -0.01005 -0.01005 -0.09828 D9 1.75919 0.00012 0.00000 -0.00018 -0.00018 1.75902 D10 -2.78462 0.00015 0.00000 -0.00183 -0.00184 -2.78646 D11 2.98755 0.00015 0.00000 0.00867 0.00867 2.99621 D12 1.14029 -0.00022 0.00000 -0.00132 -0.00133 1.13896 D13 -0.59922 -0.00025 0.00000 0.00042 0.00042 -0.59880 D14 0.08824 0.00025 0.00000 0.01004 0.01004 0.09828 D15 -1.75902 -0.00012 0.00000 0.00005 0.00004 -1.75898 D16 2.78465 -0.00015 0.00000 0.00179 0.00179 2.78645 D17 -0.98827 0.00011 0.00000 0.00191 0.00191 -0.98636 D18 1.26455 -0.00010 0.00000 -0.00685 -0.00685 1.25770 D19 -3.01336 0.00010 0.00000 -0.00573 -0.00572 -3.01908 D20 -3.11300 -0.00001 0.00000 -0.00043 -0.00045 -3.11345 D21 -0.86018 -0.00022 0.00000 -0.00918 -0.00921 -0.86939 D22 1.14510 -0.00002 0.00000 -0.00807 -0.00808 1.13702 D23 1.13183 0.00004 0.00000 0.00122 0.00121 1.13305 D24 -2.89853 -0.00017 0.00000 -0.00753 -0.00755 -2.90608 D25 -0.89325 0.00003 0.00000 -0.00642 -0.00641 -0.89967 D26 2.74887 0.00025 0.00000 -0.00033 -0.00034 2.74853 D27 -1.53656 0.00027 0.00000 -0.00165 -0.00165 -1.53822 D28 0.56744 0.00029 0.00000 -0.00027 -0.00027 0.56717 D29 -0.82262 -0.00014 0.00000 -0.00803 -0.00804 -0.83065 D30 1.17514 -0.00012 0.00000 -0.00935 -0.00935 1.16579 D31 -3.00404 -0.00011 0.00000 -0.00797 -0.00796 -3.01201 D32 0.96160 -0.00025 0.00000 -0.00313 -0.00315 0.95845 D33 2.95935 -0.00023 0.00000 -0.00445 -0.00446 2.95489 D34 -1.21983 -0.00022 0.00000 -0.00307 -0.00308 -1.22290 D35 0.98793 -0.00011 0.00000 -0.00164 -0.00165 0.98629 D36 -1.26487 0.00010 0.00000 0.00710 0.00711 -1.25776 D37 3.01307 -0.00010 0.00000 0.00597 0.00596 3.01903 D38 3.11269 0.00001 0.00000 0.00067 0.00069 3.11338 D39 0.85989 0.00022 0.00000 0.00942 0.00944 0.86934 D40 -1.14536 0.00002 0.00000 0.00829 0.00829 -1.13706 D41 -1.13213 -0.00004 0.00000 -0.00099 -0.00098 -1.13311 D42 2.89825 0.00017 0.00000 0.00776 0.00777 2.90603 D43 0.89301 -0.00003 0.00000 0.00663 0.00662 0.89963 D44 -0.56757 -0.00029 0.00000 0.00040 0.00040 -0.56717 D45 1.53641 -0.00027 0.00000 0.00181 0.00181 1.53822 D46 -2.74901 -0.00025 0.00000 0.00048 0.00048 -2.74853 D47 3.00394 0.00011 0.00000 0.00807 0.00807 3.01200 D48 -1.17527 0.00012 0.00000 0.00948 0.00948 -1.16579 D49 0.82249 0.00014 0.00000 0.00815 0.00815 0.83065 D50 1.21959 0.00022 0.00000 0.00328 0.00329 1.22288 D51 -2.95962 0.00023 0.00000 0.00469 0.00470 -2.95491 D52 -0.96185 0.00025 0.00000 0.00336 0.00337 -0.95848 D53 2.59541 0.00007 0.00000 -0.00361 -0.00368 2.59173 D54 -2.59512 -0.00007 0.00000 0.00333 0.00340 -2.59172 D55 -1.57542 -0.00002 0.00000 -0.00415 -0.00414 -1.57956 D56 -0.48277 -0.00017 0.00000 0.00280 0.00293 -0.47983 D57 0.48306 0.00017 0.00000 -0.00308 -0.00321 0.47985 D58 1.57571 0.00002 0.00000 0.00387 0.00386 1.57957 D59 -2.20403 -0.00038 0.00000 -0.03698 -0.03692 -2.24096 D60 1.96259 -0.00043 0.00000 -0.03476 -0.03472 1.92787 D61 -0.12111 -0.00025 0.00000 -0.03833 -0.03835 -0.15946 D62 2.20407 0.00038 0.00000 0.03692 0.03687 2.24094 D63 -1.96256 0.00043 0.00000 0.03471 0.03467 -1.92789 D64 0.12115 0.00025 0.00000 0.03827 0.03830 0.15944 D65 0.00017 0.00000 0.00000 -0.00014 -0.00014 0.00003 D66 -1.77227 -0.00001 0.00000 0.00490 0.00492 -1.76735 D67 1.98418 0.00049 0.00000 0.02135 0.02136 2.00554 D68 1.77241 0.00001 0.00000 -0.00502 -0.00503 1.76738 D69 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 D70 -2.52676 0.00050 0.00000 0.01647 0.01647 -2.51030 D71 -1.98394 -0.00049 0.00000 -0.02158 -0.02159 -2.00553 D72 2.52680 -0.00050 0.00000 -0.01654 -0.01654 2.51027 D73 0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00003 D74 -1.92362 0.00006 0.00000 0.01621 0.01615 -1.90747 D75 0.07565 0.00013 0.00000 0.02401 0.02401 0.09966 D76 2.69199 -0.00041 0.00000 0.00708 0.00704 2.69903 D77 1.92346 -0.00006 0.00000 -0.01604 -0.01598 1.90748 D78 -0.07575 -0.00013 0.00000 -0.02386 -0.02386 -0.09962 D79 -2.69200 0.00041 0.00000 -0.00704 -0.00701 -2.69901 D80 1.25983 0.00019 0.00000 0.01619 0.01620 1.27604 D81 -0.45303 0.00013 0.00000 0.00673 0.00670 -0.44633 D82 -1.26011 -0.00019 0.00000 -0.01594 -0.01595 -1.27606 D83 0.45294 -0.00013 0.00000 -0.00665 -0.00663 0.44631 D84 -1.77451 -0.00015 0.00000 -0.00489 -0.00485 -1.77936 D85 2.48886 -0.00013 0.00000 -0.00451 -0.00449 2.48437 D86 0.41837 -0.00011 0.00000 -0.00606 -0.00604 0.41233 D87 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D88 -2.08727 0.00000 0.00000 -0.00244 -0.00245 -2.08972 D89 2.16370 0.00000 0.00000 -0.00427 -0.00429 2.15940 D90 -2.16346 0.00000 0.00000 0.00405 0.00407 -2.15939 D91 2.03236 0.00000 0.00000 0.00171 0.00172 2.03408 D92 0.00013 0.00000 0.00000 -0.00012 -0.00012 0.00002 D93 2.08750 0.00000 0.00000 0.00220 0.00222 2.08972 D94 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D95 -2.03209 0.00000 0.00000 -0.00196 -0.00198 -2.03406 D96 1.77464 0.00015 0.00000 0.00478 0.00475 1.77939 D97 -0.41825 0.00011 0.00000 0.00596 0.00594 -0.41231 D98 -2.48873 0.00013 0.00000 0.00441 0.00439 -2.48434 Item Value Threshold Converged? Maximum Force 0.001008 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.043213 0.001800 NO RMS Displacement 0.008519 0.001200 NO Predicted change in Energy=-1.112512D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119195 -0.703228 -0.656619 2 6 0 -2.118874 0.704823 -0.655811 3 6 0 -1.176373 1.365069 0.117234 4 6 0 -1.176994 -1.364794 0.115669 5 1 0 -2.684806 -1.242825 -1.413813 6 1 0 -2.684244 1.245549 -1.412381 7 1 0 -1.074155 2.445264 0.023397 8 1 0 -1.075265 -2.444927 0.020588 9 6 0 2.426930 -0.000692 0.339169 10 6 0 0.739812 -0.694026 -1.001228 11 6 0 0.740086 0.694810 -1.000453 12 1 0 3.504531 -0.000775 0.128023 13 1 0 0.460518 -1.344335 -1.813391 14 1 0 0.461053 1.346137 -1.811889 15 1 0 2.256639 -0.001275 1.424618 16 8 0 1.820551 -1.148283 -0.248868 17 8 0 1.820982 1.147799 -0.247557 18 6 0 -0.726348 0.778487 1.439593 19 1 0 0.257135 1.183505 1.702011 20 1 0 -1.413265 1.140860 2.217057 21 6 0 -0.726702 -0.779937 1.438701 22 1 0 -1.413784 -1.142891 2.215750 23 1 0 0.256593 -1.185699 1.700670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408051 0.000000 3 C 2.401169 1.386302 0.000000 4 C 1.386305 2.401173 2.729863 0.000000 5 H 1.088313 2.165220 3.379436 2.151207 0.000000 6 H 2.165222 1.088313 2.151205 3.379442 2.488374 7 H 3.386374 2.140537 1.089071 3.812562 4.273380 8 H 2.140541 3.386378 3.812562 1.089071 2.468436 9 C 4.706634 4.706599 3.859837 3.859921 5.544879 10 C 2.879715 3.201277 3.026977 2.317657 3.492766 11 C 3.201284 2.879676 2.317604 3.027027 3.956663 12 H 5.721486 5.721447 4.876116 4.876205 6.498295 13 H 2.898976 3.491748 3.707774 2.530442 3.172228 14 H 3.491736 2.898935 2.530421 3.707805 4.093606 15 H 4.896143 4.896109 3.919403 3.919486 5.832326 16 O 3.985717 4.372491 3.928425 3.027382 4.654490 17 O 4.372485 3.985645 3.027278 3.928475 5.232338 18 C 2.920548 2.516997 1.515003 2.559200 4.007890 19 H 3.843155 3.381402 2.144628 3.326715 4.924475 20 H 3.486691 2.990215 2.125005 3.278713 4.525704 21 C 2.517000 2.920555 2.559205 1.515003 3.490742 22 H 2.990220 3.486698 3.278719 2.125006 3.846975 23 H 3.381414 3.843166 3.326722 2.144639 4.284286 6 7 8 9 10 6 H 0.000000 7 H 2.468433 0.000000 8 H 4.273385 4.890192 0.000000 9 C 5.544830 4.282523 4.282657 0.000000 10 C 3.956659 3.767688 2.721078 2.263569 0.000000 11 C 3.492712 2.720998 3.767754 2.263571 1.388836 12 H 6.498239 5.192150 5.192298 1.098093 3.065857 13 H 4.093633 4.482195 2.633137 3.210244 1.077272 14 H 3.172163 2.633101 4.482232 3.210244 2.212948 15 H 5.832277 4.363847 4.363980 1.098725 2.943705 16 O 5.232339 4.622449 3.184281 1.424938 1.392980 17 O 4.654399 3.184124 4.622535 1.424939 2.264789 18 C 3.490739 2.214662 3.539168 3.429462 3.205546 19 H 4.284273 2.486385 4.215209 2.822706 3.326500 20 H 3.846969 2.574609 4.218600 4.424557 4.284847 21 C 4.007896 3.539171 2.214663 3.429517 2.848034 22 H 4.525710 4.218603 2.574612 4.424619 3.897230 23 H 4.924488 4.215214 2.486398 2.822815 2.788458 11 12 13 14 15 11 C 0.000000 12 H 3.065853 0.000000 13 H 2.212947 3.852305 0.000000 14 H 1.077271 3.852296 2.690472 0.000000 15 H 2.943711 1.799554 3.938853 3.938860 0.000000 16 O 2.264790 2.072344 2.082272 3.242437 2.075176 17 O 1.392978 2.072347 3.242442 2.082277 2.075172 18 C 2.848027 4.497533 4.061640 3.507745 3.083255 19 H 2.788436 3.798097 4.334672 3.523566 2.340655 20 H 3.897212 5.463709 5.092325 4.448327 3.924364 21 C 3.205592 4.497589 3.507725 4.061685 3.083316 22 H 4.284888 5.463777 4.448321 5.092361 3.924434 23 H 3.326582 3.798206 3.523546 4.334751 2.340780 16 17 18 19 20 16 O 0.000000 17 O 2.296083 0.000000 18 C 3.612484 3.077622 0.000000 19 H 3.418689 2.499542 1.095509 0.000000 20 H 4.666748 4.066292 1.098918 1.748522 0.000000 21 C 3.077673 3.612524 1.558424 2.211870 2.183271 22 H 4.066362 4.666782 2.183272 2.909985 2.283751 23 H 2.499613 3.418789 2.211868 2.369204 2.909976 21 22 23 21 C 0.000000 22 H 1.098919 0.000000 23 H 1.095509 1.748513 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.110591 -0.703945 -0.723700 2 6 0 -2.110539 0.704105 -0.723624 3 6 0 -1.193993 1.364932 0.079546 4 6 0 -1.194092 -1.364931 0.079401 5 1 0 -2.650989 -1.244044 -1.498740 6 1 0 -2.650902 1.244330 -1.498602 7 1 0 -1.088940 2.445098 -0.011459 8 1 0 -1.089116 -2.445094 -0.011725 9 6 0 2.400335 -0.000030 0.420176 10 6 0 0.758173 -0.694382 -0.974429 11 6 0 0.758183 0.694453 -0.974378 12 1 0 3.484278 -0.000020 0.244459 13 1 0 0.505759 -1.345167 -1.794966 14 1 0 0.505781 1.345305 -1.794865 15 1 0 2.194563 -0.000080 1.499460 16 8 0 1.813753 -1.148043 -0.186815 17 8 0 1.813745 1.148040 -0.186700 18 6 0 -0.787447 0.779125 1.416253 19 1 0 0.186837 1.184466 1.710549 20 1 0 -1.499538 1.141773 2.170596 21 6 0 -0.787503 -0.779299 1.416172 22 1 0 -1.499620 -1.141978 2.170476 23 1 0 0.186748 -1.184739 1.710440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093553 1.0139368 0.9497288 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6364307781 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\exo b3lyp TS try 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000136 0.002102 -0.000035 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665630 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0093 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 0.000041693 -0.000065103 0.000007390 2 6 0.000037683 0.000063160 0.000006796 3 6 -0.000350301 -0.000044693 -0.000025876 4 6 -0.000351303 0.000047126 -0.000026058 5 1 -0.000015723 -0.000007371 0.000024568 6 1 -0.000015555 0.000007083 0.000024380 7 1 0.000034363 -0.000006026 0.000011362 8 1 0.000034696 0.000006116 0.000010743 9 6 0.000090538 0.000000285 -0.000595927 10 6 0.000282570 0.000242967 0.000049364 11 6 0.000279640 -0.000244855 0.000054782 12 1 -0.000069992 0.000000004 -0.000028666 13 1 -0.000051298 -0.000006403 0.000045939 14 1 -0.000051151 0.000006754 0.000045931 15 1 -0.000193875 -0.000000269 -0.000110616 16 8 0.000160585 0.000155801 0.000210682 17 8 0.000163855 -0.000155369 0.000207936 18 6 0.000000864 -0.000013957 0.000015009 19 1 0.000009162 -0.000089151 0.000077338 20 1 -0.000023099 -0.000002784 -0.000048160 21 6 0.000000214 0.000014439 0.000015375 22 1 -0.000023997 0.000003446 -0.000048076 23 1 0.000010431 0.000088799 0.000075784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595927 RMS 0.000131965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319700 RMS 0.000061470 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 --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01822 0.01976 0.02289 0.02364 0.02507 Eigenvalues --- 0.02903 0.03106 0.03305 0.03317 0.03725 Eigenvalues --- 0.04102 0.04284 0.04724 0.05028 0.05274 Eigenvalues --- 0.05284 0.05446 0.05483 0.06209 0.06462 Eigenvalues --- 0.08224 0.08325 0.08866 0.09322 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15474 0.16215 Eigenvalues --- 0.16904 0.18875 0.22982 0.23902 0.25513 Eigenvalues --- 0.26024 0.27569 0.28222 0.29806 0.30384 Eigenvalues --- 0.30980 0.32065 0.33282 0.33971 0.35159 Eigenvalues --- 0.35180 0.36041 0.36145 0.38798 0.38920 Eigenvalues --- 0.40703 0.40964 0.43198 Eigenvectors required to have negative eigenvalues: R7 R10 D70 D72 D76 1 -0.56340 -0.56329 0.17301 -0.17298 -0.14702 D79 R16 D68 D66 D13 1 0.14700 0.13295 0.11390 -0.11388 -0.10522 RFO step: Lambda0=2.356410657D-06 Lambda=-7.85704016D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185473 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66083 0.00001 0.00000 -0.00049 -0.00049 2.66034 R2 2.61974 -0.00006 0.00000 0.00041 0.00041 2.62015 R3 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R4 2.61973 -0.00006 0.00000 0.00043 0.00043 2.62016 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R7 4.37964 0.00023 0.00000 -0.00246 -0.00246 4.37717 R8 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 4.37974 0.00023 0.00000 -0.00229 -0.00229 4.37745 R11 2.86294 -0.00004 0.00000 0.00026 0.00026 2.86320 R12 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R13 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R14 2.69274 -0.00032 0.00000 -0.00111 -0.00111 2.69163 R15 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R16 2.62452 -0.00016 0.00000 0.00067 0.00067 2.62519 R17 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R18 2.63235 -0.00001 0.00000 -0.00018 -0.00018 2.63217 R19 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03577 R20 2.63235 -0.00001 0.00000 -0.00015 -0.00015 2.63219 R21 4.42320 0.00003 0.00000 0.01186 0.01186 4.43505 R22 4.42343 0.00003 0.00000 0.01153 0.01153 4.43496 R23 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R24 2.07665 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R25 2.94499 -0.00013 0.00000 -0.00043 -0.00043 2.94456 R26 2.07666 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R27 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 A1 2.06774 -0.00002 0.00000 -0.00021 -0.00021 2.06753 A2 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A3 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A4 2.06774 -0.00002 0.00000 -0.00023 -0.00023 2.06751 A5 2.09016 0.00002 0.00000 0.00029 0.00029 2.09046 A6 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A7 2.08076 -0.00001 0.00000 -0.00005 -0.00005 2.08071 A8 1.72696 0.00007 0.00000 0.00048 0.00048 1.72744 A9 2.09934 0.00002 0.00000 -0.00034 -0.00034 2.09900 A10 1.73927 -0.00002 0.00000 0.00047 0.00047 1.73974 A11 2.01679 -0.00001 0.00000 -0.00041 -0.00041 2.01638 A12 1.63417 -0.00006 0.00000 0.00086 0.00086 1.63503 A13 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08072 A14 1.72695 0.00007 0.00000 0.00044 0.00044 1.72739 A15 2.09934 0.00002 0.00000 -0.00031 -0.00031 2.09903 A16 1.73931 -0.00002 0.00000 0.00045 0.00044 1.73975 A17 2.01679 -0.00001 0.00000 -0.00040 -0.00040 2.01639 A18 1.63414 -0.00006 0.00000 0.00082 0.00082 1.63496 A19 1.91990 0.00011 0.00000 0.00078 0.00078 1.92069 A20 1.91579 -0.00001 0.00000 0.00037 0.00037 1.91617 A21 1.91580 -0.00001 0.00000 0.00038 0.00038 1.91617 A22 1.91910 -0.00013 0.00000 -0.00112 -0.00112 1.91798 A23 1.91910 -0.00013 0.00000 -0.00110 -0.00110 1.91800 A24 1.87364 0.00017 0.00000 0.00068 0.00067 1.87431 A25 1.86430 -0.00002 0.00000 -0.00008 -0.00008 1.86423 A26 1.54498 -0.00007 0.00000 -0.00034 -0.00034 1.54464 A27 1.86189 0.00011 0.00000 0.00294 0.00294 1.86483 A28 2.21948 0.00003 0.00000 -0.00099 -0.00099 2.21849 A29 1.90250 -0.00002 0.00000 -0.00024 -0.00025 1.90225 A30 1.99487 -0.00001 0.00000 -0.00013 -0.00013 1.99474 A31 1.86430 -0.00001 0.00000 -0.00002 -0.00002 1.86428 A32 1.54501 -0.00007 0.00000 -0.00029 -0.00029 1.54471 A33 1.86183 0.00011 0.00000 0.00300 0.00300 1.86483 A34 2.21948 0.00003 0.00000 -0.00103 -0.00103 2.21845 A35 1.90250 -0.00002 0.00000 -0.00027 -0.00027 1.90223 A36 1.99488 -0.00001 0.00000 -0.00017 -0.00017 1.99472 A37 1.82266 0.00011 0.00000 0.00105 0.00104 1.82370 A38 1.82265 0.00011 0.00000 0.00105 0.00104 1.82369 A39 1.06128 -0.00005 0.00000 -0.00403 -0.00402 1.05726 A40 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86545 A41 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86546 A42 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A43 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A44 1.96776 0.00000 0.00000 -0.00017 -0.00017 1.96759 A45 1.84396 0.00003 0.00000 0.00036 0.00037 1.84433 A46 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A47 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90738 A48 2.15480 0.00002 0.00000 0.00100 0.00099 2.15579 A49 1.96775 0.00000 0.00000 -0.00017 -0.00016 1.96759 A50 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A51 1.90988 0.00000 0.00000 0.00060 0.00060 1.91048 A52 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A53 1.94985 -0.00001 0.00000 -0.00081 -0.00082 1.94904 A54 1.84395 0.00003 0.00000 0.00037 0.00037 1.84432 A55 2.15472 0.00002 0.00000 0.00113 0.00112 2.15584 D1 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 D2 2.89924 0.00001 0.00000 0.00075 0.00075 2.89999 D3 -2.89923 -0.00001 0.00000 -0.00073 -0.00073 -2.89996 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -2.99621 0.00000 0.00000 -0.00064 -0.00064 -2.99685 D6 -1.13892 0.00002 0.00000 0.00015 0.00015 -1.13877 D7 0.59880 -0.00001 0.00000 0.00131 0.00131 0.60011 D8 -0.09828 0.00001 0.00000 0.00015 0.00015 -0.09813 D9 1.75902 0.00003 0.00000 0.00094 0.00094 1.75995 D10 -2.78646 0.00000 0.00000 0.00210 0.00210 -2.78436 D11 2.99621 0.00000 0.00000 0.00068 0.00068 2.99689 D12 1.13896 -0.00002 0.00000 -0.00016 -0.00016 1.13880 D13 -0.59880 0.00001 0.00000 -0.00139 -0.00139 -0.60019 D14 0.09828 -0.00001 0.00000 -0.00007 -0.00007 0.09820 D15 -1.75898 -0.00003 0.00000 -0.00092 -0.00092 -1.75990 D16 2.78645 0.00000 0.00000 -0.00214 -0.00214 2.78431 D17 -0.98636 0.00000 0.00000 -0.00002 -0.00002 -0.98638 D18 1.25770 0.00000 0.00000 -0.00122 -0.00123 1.25647 D19 -3.01908 -0.00002 0.00000 -0.00116 -0.00116 -3.02024 D20 -3.11345 -0.00001 0.00000 -0.00024 -0.00024 -3.11369 D21 -0.86939 -0.00001 0.00000 -0.00145 -0.00145 -0.87084 D22 1.13702 -0.00003 0.00000 -0.00139 -0.00139 1.13564 D23 1.13305 0.00002 0.00000 -0.00009 -0.00009 1.13296 D24 -2.90608 0.00002 0.00000 -0.00130 -0.00130 -2.90738 D25 -0.89967 0.00000 0.00000 -0.00123 -0.00123 -0.90090 D26 2.74853 -0.00001 0.00000 0.00064 0.00064 2.74917 D27 -1.53822 0.00002 0.00000 0.00127 0.00127 -1.53695 D28 0.56717 0.00000 0.00000 0.00136 0.00136 0.56853 D29 -0.83065 -0.00001 0.00000 -0.00126 -0.00127 -0.83192 D30 1.16579 0.00002 0.00000 -0.00063 -0.00063 1.16515 D31 -3.01201 0.00001 0.00000 -0.00055 -0.00055 -3.01256 D32 0.95845 -0.00006 0.00000 -0.00038 -0.00038 0.95807 D33 2.95489 -0.00003 0.00000 0.00025 0.00025 2.95514 D34 -1.22290 -0.00005 0.00000 0.00034 0.00034 -1.22257 D35 0.98629 0.00000 0.00000 0.00008 0.00008 0.98637 D36 -1.25776 0.00000 0.00000 0.00128 0.00128 -1.25648 D37 3.01903 0.00002 0.00000 0.00120 0.00120 3.02023 D38 3.11338 0.00001 0.00000 0.00030 0.00030 3.11368 D39 0.86934 0.00001 0.00000 0.00149 0.00149 0.87083 D40 -1.13706 0.00003 0.00000 0.00141 0.00141 -1.13565 D41 -1.13311 -0.00002 0.00000 0.00014 0.00014 -1.13297 D42 2.90603 -0.00002 0.00000 0.00133 0.00134 2.90736 D43 0.89963 0.00000 0.00000 0.00126 0.00126 0.90088 D44 -0.56717 0.00000 0.00000 -0.00122 -0.00122 -0.56840 D45 1.53822 -0.00002 0.00000 -0.00113 -0.00113 1.53709 D46 -2.74853 0.00001 0.00000 -0.00050 -0.00050 -2.74903 D47 3.01200 -0.00001 0.00000 0.00057 0.00057 3.01258 D48 -1.16579 -0.00002 0.00000 0.00066 0.00066 -1.16512 D49 0.83065 0.00001 0.00000 0.00130 0.00130 0.83195 D50 1.22288 0.00005 0.00000 -0.00027 -0.00027 1.22261 D51 -2.95491 0.00003 0.00000 -0.00018 -0.00018 -2.95509 D52 -0.95848 0.00006 0.00000 0.00045 0.00046 -0.95802 D53 2.59173 0.00001 0.00000 0.00193 0.00192 2.59366 D54 -2.59172 -0.00001 0.00000 -0.00195 -0.00195 -2.59367 D55 -1.57956 -0.00001 0.00000 0.00217 0.00217 -1.57739 D56 -0.47983 -0.00003 0.00000 -0.00171 -0.00170 -0.48154 D57 0.47985 0.00003 0.00000 0.00166 0.00166 0.48150 D58 1.57957 0.00002 0.00000 -0.00222 -0.00222 1.57736 D59 -2.24096 -0.00002 0.00000 -0.00032 -0.00032 -2.24128 D60 1.92787 -0.00007 0.00000 -0.00082 -0.00082 1.92705 D61 -0.15946 0.00006 0.00000 0.00073 0.00073 -0.15873 D62 2.24094 0.00002 0.00000 0.00035 0.00035 2.24129 D63 -1.92789 0.00007 0.00000 0.00086 0.00086 -1.92703 D64 0.15944 -0.00006 0.00000 -0.00071 -0.00071 0.15874 D65 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D66 -1.76735 0.00010 0.00000 0.00084 0.00084 -1.76651 D67 2.00554 0.00011 0.00000 0.00332 0.00332 2.00886 D68 1.76738 -0.00010 0.00000 -0.00101 -0.00101 1.76638 D69 0.00000 0.00000 0.00000 -0.00013 -0.00013 -0.00013 D70 -2.51030 0.00001 0.00000 0.00235 0.00235 -2.50795 D71 -2.00553 -0.00011 0.00000 -0.00331 -0.00331 -2.00884 D72 2.51027 -0.00001 0.00000 -0.00243 -0.00243 2.50784 D73 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D74 -1.90747 -0.00008 0.00000 -0.00186 -0.00186 -1.90933 D75 0.09966 -0.00005 0.00000 -0.00054 -0.00054 0.09912 D76 2.69903 -0.00004 0.00000 -0.00285 -0.00285 2.69618 D77 1.90748 0.00008 0.00000 0.00187 0.00187 1.90936 D78 -0.09962 0.00005 0.00000 0.00047 0.00047 -0.09915 D79 -2.69901 0.00004 0.00000 0.00293 0.00293 -2.69607 D80 1.27604 0.00002 0.00000 -0.00514 -0.00514 1.27089 D81 -0.44633 -0.00004 0.00000 -0.00509 -0.00509 -0.45142 D82 -1.27606 -0.00002 0.00000 0.00510 0.00510 -1.27096 D83 0.44631 0.00004 0.00000 0.00506 0.00506 0.45137 D84 -1.77936 0.00005 0.00000 0.00540 0.00541 -1.77395 D85 2.48437 0.00004 0.00000 0.00516 0.00516 2.48953 D86 0.41233 0.00004 0.00000 0.00506 0.00506 0.41739 D87 0.00000 0.00000 0.00000 -0.00008 -0.00008 -0.00008 D88 -2.08972 0.00001 0.00000 0.00010 0.00010 -2.08962 D89 2.15940 -0.00001 0.00000 -0.00003 -0.00003 2.15937 D90 -2.15939 0.00001 0.00000 -0.00014 -0.00014 -2.15953 D91 2.03408 0.00002 0.00000 0.00004 0.00004 2.03411 D92 0.00002 0.00000 0.00000 -0.00010 -0.00010 -0.00008 D93 2.08972 -0.00001 0.00000 -0.00027 -0.00027 2.08945 D94 0.00000 0.00000 0.00000 -0.00009 -0.00009 -0.00009 D95 -2.03406 -0.00002 0.00000 -0.00023 -0.00023 -2.03429 D96 1.77939 -0.00005 0.00000 -0.00532 -0.00533 1.77406 D97 -0.41231 -0.00004 0.00000 -0.00497 -0.00497 -0.41728 D98 -2.48434 -0.00004 0.00000 -0.00507 -0.00507 -2.48941 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.009837 0.001800 NO RMS Displacement 0.001854 0.001200 NO Predicted change in Energy=-2.750234D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118958 -0.703100 -0.657369 2 6 0 -2.118639 0.704690 -0.656576 3 6 0 -1.176204 1.364776 0.117096 4 6 0 -1.176854 -1.364502 0.115571 5 1 0 -2.684690 -1.242977 -1.414259 6 1 0 -2.684125 1.245678 -1.412855 7 1 0 -1.074235 2.445054 0.023877 8 1 0 -1.075351 -2.444715 0.021101 9 6 0 2.430245 -0.000712 0.336250 10 6 0 0.739940 -0.694192 -0.999107 11 6 0 0.740193 0.694999 -0.998285 12 1 0 3.507307 -0.000799 0.122817 13 1 0 0.460352 -1.343635 -1.811874 14 1 0 0.460937 1.345474 -1.810345 15 1 0 2.261436 -0.001324 1.421854 16 8 0 1.822522 -1.148102 -0.249365 17 8 0 1.822969 1.147600 -0.248012 18 6 0 -0.728458 0.778383 1.440477 19 1 0 0.254859 1.182595 1.704808 20 1 0 -1.416836 1.141002 2.216478 21 6 0 -0.728771 -0.779811 1.439584 22 1 0 -1.417223 -1.143042 2.215234 23 1 0 0.254407 -1.184723 1.703370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407790 0.000000 3 C 2.400977 1.386530 0.000000 4 C 1.386524 2.400984 2.729278 0.000000 5 H 1.088302 2.165156 3.379490 2.151445 0.000000 6 H 2.165157 1.088301 2.151455 3.379495 2.488655 7 H 3.386209 2.140716 1.089077 3.812041 4.273566 8 H 2.140715 3.386215 3.812034 1.089076 2.468685 9 C 4.709127 4.709102 3.862520 3.862614 5.547077 10 C 2.879264 3.200886 3.026031 2.316446 3.493079 11 C 3.200882 2.879197 2.316301 3.026101 3.957095 12 H 5.723353 5.723324 4.878535 4.878638 6.499726 13 H 2.897586 3.490207 3.706039 2.529016 3.171674 14 H 3.490253 2.897586 2.528959 3.706141 4.092912 15 H 4.899337 4.899325 3.922498 3.922559 5.835186 16 O 3.987449 4.373946 3.929529 3.029234 4.656279 17 O 4.373952 3.987402 3.029110 3.929605 5.233926 18 C 2.920486 2.517075 1.515147 2.558983 4.007774 19 H 3.843271 3.382014 2.145218 3.326136 4.924725 20 H 3.486070 2.989537 2.124943 3.278560 4.524716 21 C 2.517085 2.920508 2.558989 1.515142 3.490639 22 H 2.989621 3.486171 3.278631 2.124949 3.845735 23 H 3.381998 3.843250 3.326087 2.145212 4.285007 6 7 8 9 10 6 H 0.000000 7 H 2.468693 0.000000 8 H 4.273568 4.889770 0.000000 9 C 5.547038 4.284942 4.285053 0.000000 10 C 3.957082 3.767306 2.720375 2.263012 0.000000 11 C 3.493002 2.720231 3.767380 2.263024 1.389191 12 H 6.499679 5.194470 5.194596 1.098006 3.065588 13 H 4.092858 4.480971 2.632596 3.209106 1.077282 14 H 3.171651 2.632528 4.481061 3.209090 2.212733 15 H 5.835166 4.366441 4.366510 1.098651 2.942119 16 O 5.233904 4.623487 3.186224 1.424351 1.392886 17 O 4.656219 3.186080 4.623571 1.424348 2.264794 18 C 3.490630 2.214522 3.538831 3.435653 3.205657 19 H 4.285023 2.487131 4.214464 2.829394 3.326978 20 H 3.845651 2.573990 4.218253 4.431569 4.284811 21 C 4.007795 3.538831 2.214524 3.435655 2.848097 22 H 4.524826 4.218308 2.573994 4.431536 3.897025 23 H 4.924700 4.214411 2.487139 2.829341 2.789219 11 12 13 14 15 11 C 0.000000 12 H 3.065604 0.000000 13 H 2.212751 3.850997 0.000000 14 H 1.077285 3.850966 2.689109 0.000000 15 H 2.942128 1.799915 3.937347 3.937356 0.000000 16 O 2.264804 2.072034 2.082109 3.241680 2.073817 17 O 1.392897 2.072035 3.241704 2.082107 2.073821 18 C 2.848060 4.503894 4.061283 3.507720 3.089944 19 H 2.789267 3.805462 4.334872 3.524953 2.346930 20 H 3.896972 5.471226 5.091648 4.447825 3.932686 21 C 3.205639 4.503898 3.507690 4.061315 3.089934 22 H 4.284804 5.471191 4.447823 5.091708 3.932621 23 H 3.326902 3.805415 3.524855 4.334829 2.346880 16 17 18 19 20 16 O 0.000000 17 O 2.295702 0.000000 18 C 3.615855 3.081736 0.000000 19 H 3.421769 2.504736 1.095523 0.000000 20 H 4.670526 4.070638 1.098879 1.748743 0.000000 21 C 3.081766 3.615837 1.558194 2.211088 2.183236 22 H 4.070653 4.670490 2.183236 2.909465 2.284045 23 H 2.504695 3.421697 2.211090 2.367318 2.909524 21 22 23 21 C 0.000000 22 H 1.098880 0.000000 23 H 1.095525 1.748740 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.110210 -0.703837 -0.725792 2 6 0 -2.110167 0.703953 -0.725748 3 6 0 -1.194223 1.364635 0.078623 4 6 0 -1.194340 -1.364644 0.078549 5 1 0 -2.650243 -1.244228 -1.500868 6 1 0 -2.650165 1.244427 -1.500789 7 1 0 -1.089388 2.444883 -0.011720 8 1 0 -1.089546 -2.444887 -0.011894 9 6 0 2.403132 -0.000034 0.418882 10 6 0 0.758507 -0.694555 -0.971828 11 6 0 0.758487 0.694636 -0.971748 12 1 0 3.486723 -0.000026 0.241553 13 1 0 0.506344 -1.344485 -1.793132 14 1 0 0.506403 1.344624 -1.793035 15 1 0 2.198147 -0.000100 1.498240 16 8 0 1.815516 -1.147854 -0.186091 17 8 0 1.815512 1.147848 -0.185963 18 6 0 -0.790838 0.779035 1.416540 19 1 0 0.183027 1.183579 1.713358 20 1 0 -1.504822 1.141934 2.168913 21 6 0 -0.790845 -0.779160 1.416478 22 1 0 -1.504764 -1.142111 2.168889 23 1 0 0.183042 -1.183739 1.713182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100618 1.0129544 0.9488520 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5598761633 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\exo b3lyp TS try 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000342 -0.000002 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668692 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0093 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 0.000032094 -0.000052673 0.000004529 2 6 0.000033778 0.000052441 0.000005045 3 6 -0.000105002 -0.000010120 0.000023558 4 6 -0.000101791 0.000010235 0.000022558 5 1 -0.000004950 -0.000004373 0.000008135 6 1 -0.000004793 0.000004428 0.000007979 7 1 0.000028467 -0.000005820 -0.000014168 8 1 0.000027624 0.000005691 -0.000013795 9 6 0.000094844 0.000000291 -0.000002906 10 6 0.000052091 0.000130017 -0.000034007 11 6 0.000056074 -0.000130717 -0.000034336 12 1 -0.000003072 0.000000140 -0.000014706 13 1 -0.000022606 -0.000017724 0.000031155 14 1 -0.000023743 0.000017786 0.000032057 15 1 -0.000016338 0.000000409 0.000010755 16 8 -0.000012767 -0.000069500 -0.000020530 17 8 -0.000012036 0.000069531 -0.000020287 18 6 0.000006109 0.000002171 -0.000036266 19 1 -0.000002903 -0.000010264 0.000046562 20 1 -0.000011857 0.000000438 -0.000006242 21 6 0.000006569 -0.000002307 -0.000035038 22 1 -0.000011991 -0.000000286 -0.000006384 23 1 -0.000003803 0.000010206 0.000046331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130717 RMS 0.000039287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049719 RMS 0.000012832 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 --- -0.04020 0.00052 0.00103 0.00208 0.00369 Eigenvalues --- 0.00463 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01976 0.02289 0.02358 0.02507 Eigenvalues --- 0.02904 0.03106 0.03310 0.03317 0.03725 Eigenvalues --- 0.04103 0.04284 0.04724 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05476 0.06161 0.06462 Eigenvalues --- 0.08223 0.08320 0.08874 0.09330 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15475 0.16187 Eigenvalues --- 0.16904 0.18892 0.23025 0.23903 0.25514 Eigenvalues --- 0.26022 0.27565 0.28222 0.29798 0.30384 Eigenvalues --- 0.30979 0.32063 0.33286 0.33982 0.35159 Eigenvalues --- 0.35180 0.36041 0.36145 0.38798 0.38919 Eigenvalues --- 0.40703 0.40971 0.43192 Eigenvectors required to have negative eigenvalues: R10 R7 D70 D72 D76 1 0.56689 0.56640 -0.16947 0.16907 0.14608 D79 R16 D68 D66 D7 1 -0.14573 -0.13207 -0.11815 0.11756 -0.10473 RFO step: Lambda0=2.247379846D-07 Lambda=-9.70622292D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115395 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R2 2.62015 -0.00004 0.00000 0.00021 0.00021 2.62036 R3 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R4 2.62016 -0.00004 0.00000 0.00014 0.00014 2.62030 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R7 4.37717 0.00004 0.00000 -0.00104 -0.00104 4.37613 R8 2.86321 -0.00001 0.00000 -0.00009 -0.00009 2.86313 R9 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R10 4.37745 0.00004 0.00000 -0.00230 -0.00230 4.37515 R11 2.86320 -0.00001 0.00000 -0.00003 -0.00003 2.86317 R12 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R13 2.07615 0.00005 0.00000 0.00002 0.00002 2.07617 R14 2.69163 0.00003 0.00000 0.00031 0.00031 2.69195 R15 2.69163 0.00003 0.00000 0.00035 0.00035 2.69198 R16 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R17 2.03577 -0.00001 0.00000 -0.00001 -0.00001 2.03576 R18 2.63217 0.00002 0.00000 0.00011 0.00011 2.63229 R19 2.03577 -0.00001 0.00000 -0.00004 -0.00004 2.03574 R20 2.63219 0.00002 0.00000 -0.00002 -0.00002 2.63218 R21 4.43505 0.00001 0.00000 0.00847 0.00847 4.44353 R22 4.43496 0.00002 0.00000 0.00855 0.00855 4.44351 R23 2.07024 0.00002 0.00000 0.00004 0.00004 2.07028 R24 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R25 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R26 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R27 2.07024 0.00002 0.00000 0.00002 0.00002 2.07026 A1 2.06753 0.00000 0.00000 -0.00016 -0.00016 2.06737 A2 2.09045 0.00001 0.00000 0.00009 0.00009 2.09055 A3 2.09934 0.00000 0.00000 0.00006 0.00006 2.09940 A4 2.06751 0.00000 0.00000 -0.00007 -0.00007 2.06744 A5 2.09046 0.00001 0.00000 0.00008 0.00008 2.09054 A6 2.09935 0.00000 0.00000 0.00002 0.00002 2.09937 A7 2.08071 0.00000 0.00000 0.00016 0.00016 2.08088 A8 1.72744 0.00000 0.00000 -0.00017 -0.00017 1.72727 A9 2.09900 0.00000 0.00000 -0.00027 -0.00027 2.09873 A10 1.73974 -0.00001 0.00000 -0.00049 -0.00049 1.73925 A11 2.01638 0.00000 0.00000 0.00006 0.00006 2.01644 A12 1.63503 0.00000 0.00000 0.00076 0.00076 1.63579 A13 2.08072 0.00000 0.00000 0.00012 0.00012 2.08084 A14 1.72739 0.00000 0.00000 0.00008 0.00008 1.72747 A15 2.09903 0.00000 0.00000 -0.00040 -0.00040 2.09863 A16 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A17 2.01639 0.00000 0.00000 0.00000 0.00000 2.01639 A18 1.63496 0.00000 0.00000 0.00105 0.00105 1.63600 A19 1.92069 0.00002 0.00000 0.00022 0.00022 1.92090 A20 1.91617 0.00000 0.00000 -0.00001 -0.00001 1.91616 A21 1.91617 0.00000 0.00000 -0.00004 -0.00004 1.91613 A22 1.91798 -0.00001 0.00000 -0.00007 -0.00007 1.91792 A23 1.91800 -0.00001 0.00000 -0.00011 -0.00011 1.91788 A24 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A25 1.86423 0.00000 0.00000 0.00020 0.00020 1.86442 A26 1.54464 -0.00002 0.00000 -0.00030 -0.00030 1.54434 A27 1.86483 0.00000 0.00000 0.00075 0.00075 1.86558 A28 2.21849 0.00001 0.00000 -0.00012 -0.00012 2.21837 A29 1.90225 0.00002 0.00000 0.00003 0.00003 1.90228 A30 1.99474 -0.00002 0.00000 -0.00027 -0.00027 1.99447 A31 1.86428 0.00000 0.00000 -0.00008 -0.00008 1.86420 A32 1.54471 -0.00002 0.00000 -0.00071 -0.00071 1.54400 A33 1.86483 0.00000 0.00000 0.00070 0.00070 1.86553 A34 2.21845 0.00001 0.00000 0.00008 0.00008 2.21853 A35 1.90223 0.00002 0.00000 0.00016 0.00016 1.90238 A36 1.99472 -0.00002 0.00000 -0.00014 -0.00014 1.99458 A37 1.82370 0.00001 0.00000 -0.00019 -0.00019 1.82351 A38 1.82369 0.00001 0.00000 -0.00013 -0.00013 1.82357 A39 1.05726 -0.00001 0.00000 -0.00240 -0.00239 1.05486 A40 1.86545 -0.00001 0.00000 0.00002 0.00002 1.86547 A41 1.86546 -0.00001 0.00000 0.00000 -0.00001 1.86545 A42 1.91048 0.00001 0.00000 0.00062 0.00062 1.91111 A43 1.87965 -0.00001 0.00000 -0.00022 -0.00022 1.87942 A44 1.96759 0.00000 0.00000 -0.00007 -0.00007 1.96752 A45 1.84433 0.00000 0.00000 -0.00009 -0.00009 1.84424 A46 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94890 A47 1.90738 0.00000 0.00000 -0.00011 -0.00011 1.90727 A48 2.15579 0.00001 0.00000 0.00008 0.00008 2.15587 A49 1.96759 0.00000 0.00000 -0.00005 -0.00005 1.96753 A50 1.87966 -0.00001 0.00000 -0.00027 -0.00027 1.87939 A51 1.91048 0.00001 0.00000 0.00062 0.00062 1.91111 A52 1.90738 0.00000 0.00000 -0.00011 -0.00011 1.90728 A53 1.94904 -0.00001 0.00000 -0.00014 -0.00015 1.94889 A54 1.84432 0.00000 0.00000 -0.00006 -0.00006 1.84426 A55 2.15584 0.00001 0.00000 -0.00001 -0.00002 2.15582 D1 0.00003 0.00000 0.00000 -0.00016 -0.00016 -0.00014 D2 2.89999 0.00000 0.00000 -0.00002 -0.00002 2.89997 D3 -2.89996 0.00000 0.00000 -0.00015 -0.00015 -2.90011 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.99685 0.00001 0.00000 0.00045 0.00045 -2.99640 D6 -1.13877 0.00000 0.00000 -0.00005 -0.00005 -1.13882 D7 0.60011 0.00000 0.00000 0.00114 0.00114 0.60125 D8 -0.09813 0.00001 0.00000 0.00044 0.00044 -0.09769 D9 1.75995 0.00000 0.00000 -0.00006 -0.00006 1.75989 D10 -2.78436 0.00000 0.00000 0.00113 0.00113 -2.78323 D11 2.99689 -0.00001 0.00000 -0.00066 -0.00066 2.99623 D12 1.13880 0.00000 0.00000 -0.00003 -0.00003 1.13877 D13 -0.60019 0.00000 0.00000 -0.00075 -0.00075 -0.60094 D14 0.09820 -0.00001 0.00000 -0.00082 -0.00082 0.09738 D15 -1.75990 0.00000 0.00000 -0.00018 -0.00018 -1.76008 D16 2.78431 0.00000 0.00000 -0.00091 -0.00091 2.78340 D17 -0.98638 0.00000 0.00000 -0.00010 -0.00010 -0.98648 D18 1.25647 0.00000 0.00000 -0.00028 -0.00028 1.25619 D19 -3.02024 -0.00002 0.00000 -0.00058 -0.00058 -3.02082 D20 -3.11369 0.00000 0.00000 -0.00007 -0.00007 -3.11377 D21 -0.87084 0.00001 0.00000 -0.00026 -0.00026 -0.87110 D22 1.13564 -0.00002 0.00000 -0.00056 -0.00056 1.13508 D23 1.13296 0.00000 0.00000 -0.00023 -0.00023 1.13273 D24 -2.90738 0.00001 0.00000 -0.00042 -0.00042 -2.90779 D25 -0.90090 -0.00002 0.00000 -0.00071 -0.00071 -0.90161 D26 2.74917 0.00000 0.00000 0.00087 0.00087 2.75003 D27 -1.53695 0.00000 0.00000 0.00096 0.00096 -1.53598 D28 0.56853 0.00000 0.00000 0.00063 0.00063 0.56916 D29 -0.83192 0.00001 0.00000 0.00081 0.00081 -0.83111 D30 1.16515 0.00001 0.00000 0.00091 0.00091 1.16606 D31 -3.01256 0.00001 0.00000 0.00057 0.00057 -3.01198 D32 0.95807 0.00000 0.00000 0.00066 0.00066 0.95872 D33 2.95514 0.00000 0.00000 0.00075 0.00075 2.95589 D34 -1.22257 0.00000 0.00000 0.00042 0.00042 -1.22215 D35 0.98637 0.00000 0.00000 0.00016 0.00016 0.98653 D36 -1.25648 0.00000 0.00000 0.00036 0.00036 -1.25612 D37 3.02023 0.00002 0.00000 0.00065 0.00065 3.02088 D38 3.11368 0.00000 0.00000 0.00017 0.00017 3.11385 D39 0.87083 -0.00001 0.00000 0.00037 0.00037 0.87119 D40 -1.13565 0.00002 0.00000 0.00066 0.00066 -1.13499 D41 -1.13297 0.00000 0.00000 0.00032 0.00033 -1.13265 D42 2.90736 -0.00001 0.00000 0.00052 0.00052 2.90789 D43 0.90088 0.00002 0.00000 0.00082 0.00082 0.90170 D44 -0.56840 0.00000 0.00000 -0.00118 -0.00118 -0.56958 D45 1.53709 0.00000 0.00000 -0.00153 -0.00153 1.53556 D46 -2.74903 0.00000 0.00000 -0.00143 -0.00143 -2.75045 D47 3.01258 -0.00001 0.00000 -0.00055 -0.00055 3.01202 D48 -1.16512 -0.00001 0.00000 -0.00090 -0.00090 -1.16603 D49 0.83195 -0.00001 0.00000 -0.00080 -0.00080 0.83115 D50 1.22261 0.00000 0.00000 -0.00053 -0.00053 1.22208 D51 -2.95509 0.00000 0.00000 -0.00088 -0.00088 -2.95598 D52 -0.95802 0.00000 0.00000 -0.00078 -0.00078 -0.95880 D53 2.59366 0.00000 0.00000 0.00126 0.00126 2.59491 D54 -2.59367 0.00000 0.00000 -0.00129 -0.00129 -2.59497 D55 -1.57739 0.00001 0.00000 0.00135 0.00135 -1.57605 D56 -0.48154 0.00001 0.00000 -0.00121 -0.00121 -0.48274 D57 0.48150 -0.00001 0.00000 0.00124 0.00124 0.48274 D58 1.57736 -0.00001 0.00000 -0.00131 -0.00131 1.57605 D59 -2.24128 0.00000 0.00000 0.00105 0.00105 -2.24024 D60 1.92705 -0.00002 0.00000 0.00082 0.00082 1.92787 D61 -0.15873 0.00000 0.00000 0.00100 0.00100 -0.15773 D62 2.24129 0.00000 0.00000 -0.00112 -0.00112 2.24017 D63 -1.92703 0.00002 0.00000 -0.00095 -0.00094 -1.92798 D64 0.15874 0.00000 0.00000 -0.00109 -0.00109 0.15765 D65 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D66 -1.76651 0.00002 0.00000 0.00096 0.00096 -1.76555 D67 2.00886 0.00001 0.00000 0.00084 0.00084 2.00969 D68 1.76638 -0.00002 0.00000 -0.00031 -0.00031 1.76606 D69 -0.00013 0.00000 0.00000 0.00066 0.00066 0.00053 D70 -2.50795 -0.00001 0.00000 0.00054 0.00054 -2.50741 D71 -2.00884 -0.00001 0.00000 -0.00101 -0.00101 -2.00985 D72 2.50784 0.00001 0.00000 -0.00003 -0.00003 2.50781 D73 0.00002 0.00000 0.00000 -0.00015 -0.00015 -0.00014 D74 -1.90933 -0.00001 0.00000 -0.00116 -0.00116 -1.91048 D75 0.09912 0.00000 0.00000 -0.00052 -0.00052 0.09860 D76 2.69618 0.00002 0.00000 -0.00108 -0.00108 2.69510 D77 1.90936 0.00001 0.00000 0.00112 0.00112 1.91047 D78 -0.09915 0.00000 0.00000 0.00077 0.00077 -0.09838 D79 -2.69607 -0.00002 0.00000 0.00059 0.00059 -2.69548 D80 1.27089 -0.00001 0.00000 -0.00395 -0.00395 1.26694 D81 -0.45142 -0.00001 0.00000 -0.00349 -0.00349 -0.45491 D82 -1.27096 0.00001 0.00000 0.00427 0.00427 -1.26669 D83 0.45137 0.00001 0.00000 0.00369 0.00369 0.45507 D84 -1.77395 0.00001 0.00000 0.00306 0.00306 -1.77089 D85 2.48953 0.00001 0.00000 0.00307 0.00307 2.49260 D86 0.41739 0.00001 0.00000 0.00333 0.00333 0.42073 D87 -0.00008 0.00000 0.00000 0.00030 0.00030 0.00022 D88 -2.08962 0.00001 0.00000 0.00075 0.00075 -2.08886 D89 2.15937 0.00001 0.00000 0.00097 0.00098 2.16034 D90 -2.15953 -0.00001 0.00000 -0.00036 -0.00036 -2.15989 D91 2.03411 0.00000 0.00000 0.00009 0.00009 2.03421 D92 -0.00008 0.00000 0.00000 0.00031 0.00031 0.00023 D93 2.08945 -0.00001 0.00000 -0.00010 -0.00010 2.08935 D94 -0.00009 0.00000 0.00000 0.00035 0.00035 0.00026 D95 -2.03429 0.00000 0.00000 0.00057 0.00057 -2.03372 D96 1.77406 -0.00001 0.00000 -0.00351 -0.00351 1.77055 D97 -0.41728 -0.00001 0.00000 -0.00380 -0.00380 -0.42109 D98 -2.48941 -0.00001 0.00000 -0.00356 -0.00356 -2.49298 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006435 0.001800 NO RMS Displacement 0.001154 0.001200 YES Predicted change in Energy=-3.729398D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118477 -0.703099 -0.657638 2 6 0 -2.118250 0.704657 -0.656795 3 6 0 -1.175966 1.364725 0.117212 4 6 0 -1.176243 -1.364325 0.115496 5 1 0 -2.684061 -1.243072 -1.414563 6 1 0 -2.683661 1.245710 -1.413081 7 1 0 -1.073426 2.444921 0.023774 8 1 0 -1.074143 -2.444464 0.020891 9 6 0 2.431789 -0.000801 0.334914 10 6 0 0.739612 -0.694260 -0.998416 11 6 0 0.740046 0.694957 -0.997690 12 1 0 3.508434 -0.000915 0.119411 13 1 0 0.459742 -1.343616 -1.811150 14 1 0 0.460188 1.345472 -1.809483 15 1 0 2.264831 -0.001353 1.420814 16 8 0 1.822850 -1.148314 -0.249597 17 8 0 1.823382 1.147672 -0.248309 18 6 0 -0.729533 0.778423 1.441025 19 1 0 0.253422 1.182488 1.707003 20 1 0 -1.419022 1.140924 2.216115 21 6 0 -0.729858 -0.779736 1.440109 22 1 0 -1.419695 -1.142864 2.214590 23 1 0 0.252865 -1.184513 1.705837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400962 1.386605 0.000000 4 C 1.386637 2.400937 2.729051 0.000000 5 H 1.088297 2.165179 3.379540 2.151581 0.000000 6 H 2.165175 1.088300 2.151535 3.379518 2.488782 7 H 3.386220 2.140876 1.089068 3.811738 4.273670 8 H 2.140885 3.386204 3.811767 1.089070 2.468949 9 C 4.709916 4.709990 3.863671 3.863320 5.547597 10 C 2.878347 3.200163 3.025473 2.315229 3.492264 11 C 3.200211 2.878569 2.315750 3.025225 3.956545 12 H 5.723548 5.723626 4.879404 4.879047 6.499464 13 H 2.896216 3.489125 3.705298 2.527615 3.170313 14 H 3.488969 2.896148 2.527751 3.704923 4.091799 15 H 4.901612 4.901663 3.924873 3.924606 5.837187 16 O 3.987326 4.373965 3.929734 3.028945 4.656004 17 O 4.373918 3.987428 3.029324 3.929406 5.233818 18 C 2.920352 2.516907 1.515102 2.558895 4.007618 19 H 3.843549 3.382409 2.145646 3.326123 4.925071 20 H 3.485415 2.988789 2.124749 3.278386 4.523890 21 C 2.516879 2.920284 2.558863 1.515125 3.490379 22 H 2.988542 3.485134 3.278171 2.124737 3.844400 23 H 3.382460 3.843589 3.326245 2.145662 4.285541 6 7 8 9 10 6 H 0.000000 7 H 2.468910 0.000000 8 H 4.273664 4.889386 0.000000 9 C 5.547712 4.285429 4.285051 0.000000 10 C 3.956542 3.766489 2.718805 2.263210 0.000000 11 C 3.492513 2.719273 3.766264 2.263163 1.389217 12 H 6.499588 5.194681 5.194290 1.098001 3.065394 13 H 4.091949 4.480019 2.630787 3.209005 1.077278 14 H 3.170311 2.630892 4.479738 3.209066 2.212785 15 H 5.837267 4.368059 4.367758 1.098660 2.942632 16 O 5.233897 4.623255 3.185237 1.424517 1.392946 17 O 4.656151 3.185653 4.622938 1.424534 2.264936 18 C 3.490400 2.214515 3.538719 3.438696 3.205940 19 H 4.285484 2.487473 4.214283 2.833387 3.328341 20 H 3.844653 2.574141 4.218170 4.435223 4.284952 21 C 4.007552 3.538708 2.214505 3.438634 2.848342 22 H 4.523592 4.218030 2.574078 4.435248 3.897083 23 H 4.925121 4.214401 2.487462 2.833428 2.791103 11 12 13 14 15 11 C 0.000000 12 H 3.065310 0.000000 13 H 2.212706 3.850252 0.000000 14 H 1.077265 3.850350 2.689089 0.000000 15 H 2.942613 1.800055 3.937716 3.937701 0.000000 16 O 2.264896 2.072170 2.081983 3.241768 2.073919 17 O 1.392889 2.072166 3.241682 2.081991 2.073911 18 C 2.848501 4.507149 4.061288 3.507532 3.094297 19 H 2.791031 3.809986 4.336032 3.526328 2.351414 20 H 3.897307 5.475380 5.091322 4.447326 3.938029 21 C 3.205963 4.507097 3.507677 4.061104 3.094254 22 H 4.284951 5.475425 4.447377 5.091065 3.938129 23 H 3.328485 3.810037 3.526657 4.336045 2.351406 16 17 18 19 20 16 O 0.000000 17 O 2.295986 0.000000 18 C 3.617343 3.083434 0.000000 19 H 3.424036 2.507834 1.095543 0.000000 20 H 4.672267 4.072667 1.098894 1.748711 0.000000 21 C 3.083386 3.617276 1.558159 2.210971 2.183132 22 H 4.072634 4.672256 2.183133 2.909335 2.283789 23 H 2.507965 3.424076 2.210961 2.367002 2.909167 21 22 23 21 C 0.000000 22 H 1.098890 0.000000 23 H 1.095536 1.748720 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.109495 -0.704141 -0.726683 2 6 0 -2.109638 0.703615 -0.726933 3 6 0 -1.194212 1.364535 0.077961 4 6 0 -1.193768 -1.364516 0.078370 5 1 0 -2.649044 -1.244851 -1.501868 6 1 0 -2.649298 1.243931 -1.502319 7 1 0 -1.088835 2.444687 -0.012802 8 1 0 -1.088267 -2.444699 -0.011885 9 6 0 2.404456 0.000149 0.418534 10 6 0 0.758476 -0.694797 -0.970680 11 6 0 0.758548 0.694421 -0.971026 12 1 0 3.487770 0.000158 0.239541 13 1 0 0.506391 -1.344856 -1.791901 14 1 0 0.506127 1.344233 -1.792322 15 1 0 2.200894 0.000391 1.498171 16 8 0 1.815898 -1.147979 -0.185326 17 8 0 1.815829 1.148007 -0.185815 18 6 0 -0.792632 0.779377 1.416563 19 1 0 0.180675 1.183912 1.715294 20 1 0 -1.508010 1.142292 2.167625 21 6 0 -0.792547 -0.778782 1.416855 22 1 0 -1.508077 -1.141497 2.167863 23 1 0 0.180732 -1.183090 1.715960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100536 1.0126951 0.9486293 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5229013895 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\exo b3lyp TS try 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000124 0.000188 -0.000029 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668967 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0093 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 0.000004899 0.000010446 -0.000002187 2 6 -0.000008474 -0.000012400 -0.000005181 3 6 0.000020530 -0.000006879 -0.000004395 4 6 0.000004159 0.000011041 0.000000130 5 1 0.000000423 0.000000653 -0.000001310 6 1 -0.000000222 -0.000001063 -0.000000635 7 1 -0.000004862 0.000000802 -0.000002387 8 1 -0.000000300 0.000000110 -0.000005235 9 6 -0.000044753 -0.000000898 -0.000039409 10 6 0.000009219 -0.000029196 0.000011021 11 6 -0.000014918 0.000031053 0.000018368 12 1 -0.000001102 -0.000000923 -0.000003354 13 1 -0.000000292 -0.000002013 0.000001003 14 1 0.000005689 0.000001870 -0.000004308 15 1 -0.000010176 0.000000050 -0.000004117 16 8 0.000011697 0.000051501 0.000017837 17 8 0.000016831 -0.000052040 0.000016346 18 6 -0.000006899 0.000005277 0.000014518 19 1 0.000007988 0.000004962 -0.000009961 20 1 0.000003531 -0.000001511 0.000000900 21 6 -0.000006681 -0.000006558 0.000009062 22 1 0.000003340 0.000001129 0.000001436 23 1 0.000010374 -0.000005415 -0.000008141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052040 RMS 0.000014574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044479 RMS 0.000006110 Search for a saddle point. Step number 6 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 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03933 0.00053 0.00117 0.00209 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01475 0.01492 Eigenvalues --- 0.01795 0.01976 0.02289 0.02353 0.02507 Eigenvalues --- 0.02899 0.03106 0.03312 0.03317 0.03725 Eigenvalues --- 0.04110 0.04284 0.04724 0.04995 0.05274 Eigenvalues --- 0.05287 0.05447 0.05462 0.06153 0.06462 Eigenvalues --- 0.08223 0.08329 0.08875 0.09336 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15476 0.16198 Eigenvalues --- 0.16905 0.18893 0.23007 0.23903 0.25516 Eigenvalues --- 0.26021 0.27563 0.28223 0.29800 0.30384 Eigenvalues --- 0.30979 0.32065 0.33287 0.33981 0.35159 Eigenvalues --- 0.35180 0.36041 0.36145 0.38798 0.38919 Eigenvalues --- 0.40704 0.40970 0.43194 Eigenvectors required to have negative eigenvalues: R10 R7 D70 D72 D76 1 0.56591 0.56420 -0.17200 0.17121 0.14876 D79 R16 D68 D66 D7 1 -0.14804 -0.13157 -0.11608 0.11514 -0.10612 RFO step: Lambda0=1.110681930D-08 Lambda=-7.93351105D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030334 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.62036 0.00000 0.00000 -0.00013 -0.00013 2.62023 R3 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R4 2.62030 0.00001 0.00000 0.00006 0.00006 2.62037 R5 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R6 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R7 4.37613 -0.00001 0.00000 -0.00136 -0.00136 4.37477 R8 2.86313 0.00000 0.00000 0.00009 0.00009 2.86321 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 4.37515 -0.00001 0.00000 0.00185 0.00185 4.37700 R11 2.86317 0.00000 0.00000 -0.00006 -0.00006 2.86311 R12 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R13 2.07617 0.00000 0.00000 0.00001 0.00001 2.07617 R14 2.69195 -0.00004 0.00000 -0.00012 -0.00012 2.69182 R15 2.69198 -0.00004 0.00000 -0.00024 -0.00024 2.69174 R16 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R17 2.03576 0.00000 0.00000 -0.00004 -0.00004 2.03572 R18 2.63229 -0.00002 0.00000 -0.00021 -0.00021 2.63207 R19 2.03574 0.00000 0.00000 0.00004 0.00004 2.03577 R20 2.63218 -0.00001 0.00000 0.00013 0.00013 2.63231 R21 4.44353 0.00000 0.00000 -0.00162 -0.00162 4.44191 R22 4.44351 -0.00001 0.00000 -0.00177 -0.00177 4.44175 R23 2.07028 0.00000 0.00000 0.00000 0.00000 2.07027 R24 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R25 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R26 2.07660 0.00000 0.00000 0.00000 0.00000 2.07661 R27 2.07026 0.00000 0.00000 0.00004 0.00004 2.07030 A1 2.06737 0.00000 0.00000 0.00013 0.00013 2.06749 A2 2.09055 0.00000 0.00000 -0.00002 -0.00002 2.09053 A3 2.09940 0.00000 0.00000 -0.00006 -0.00006 2.09935 A4 2.06744 0.00000 0.00000 -0.00011 -0.00011 2.06733 A5 2.09054 0.00000 0.00000 0.00002 0.00002 2.09055 A6 2.09937 0.00000 0.00000 0.00005 0.00005 2.09942 A7 2.08088 0.00000 0.00000 -0.00010 -0.00010 2.08078 A8 1.72727 0.00000 0.00000 0.00030 0.00030 1.72757 A9 2.09873 0.00000 0.00000 -0.00008 -0.00008 2.09865 A10 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A11 2.01644 0.00000 0.00000 -0.00007 -0.00007 2.01638 A12 1.63579 0.00000 0.00000 0.00024 0.00024 1.63603 A13 2.08084 0.00000 0.00000 0.00002 0.00002 2.08086 A14 1.72747 0.00000 0.00000 -0.00034 -0.00034 1.72713 A15 2.09863 0.00000 0.00000 0.00026 0.00026 2.09889 A16 1.73926 0.00000 0.00000 -0.00001 -0.00001 1.73925 A17 2.01639 0.00000 0.00000 0.00009 0.00009 2.01648 A18 1.63600 0.00000 0.00000 -0.00048 -0.00048 1.63553 A19 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A20 1.91616 0.00000 0.00000 -0.00004 -0.00004 1.91612 A21 1.91613 0.00000 0.00000 0.00005 0.00005 1.91618 A22 1.91792 0.00000 0.00000 -0.00007 -0.00007 1.91785 A23 1.91788 0.00000 0.00000 0.00004 0.00004 1.91792 A24 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A25 1.86442 0.00000 0.00000 -0.00037 -0.00037 1.86405 A26 1.54434 0.00000 0.00000 -0.00055 -0.00055 1.54379 A27 1.86558 0.00001 0.00000 -0.00010 -0.00010 1.86548 A28 2.21837 0.00000 0.00000 0.00035 0.00035 2.21871 A29 1.90228 -0.00001 0.00000 0.00012 0.00012 1.90240 A30 1.99447 0.00000 0.00000 0.00017 0.00017 1.99465 A31 1.86420 0.00000 0.00000 0.00034 0.00034 1.86454 A32 1.54400 0.00000 0.00000 0.00051 0.00052 1.54452 A33 1.86553 0.00001 0.00000 0.00007 0.00007 1.86560 A34 2.21853 0.00000 0.00000 -0.00019 -0.00019 2.21834 A35 1.90238 -0.00001 0.00000 -0.00022 -0.00022 1.90216 A36 1.99458 0.00000 0.00000 -0.00017 -0.00017 1.99441 A37 1.82351 0.00000 0.00000 0.00033 0.00033 1.82384 A38 1.82357 0.00000 0.00000 0.00015 0.00015 1.82371 A39 1.05486 0.00001 0.00000 0.00048 0.00048 1.05534 A40 1.86547 0.00000 0.00000 -0.00003 -0.00003 1.86544 A41 1.86545 0.00001 0.00000 0.00003 0.00003 1.86548 A42 1.91111 -0.00001 0.00000 -0.00009 -0.00009 1.91102 A43 1.87942 0.00000 0.00000 -0.00001 -0.00001 1.87941 A44 1.96752 0.00000 0.00000 0.00001 0.00001 1.96753 A45 1.84424 0.00000 0.00000 0.00006 0.00006 1.84430 A46 1.94890 0.00000 0.00000 0.00001 0.00001 1.94891 A47 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A48 2.15587 -0.00001 0.00000 -0.00019 -0.00019 2.15567 A49 1.96753 0.00000 0.00000 -0.00003 -0.00003 1.96750 A50 1.87939 0.00000 0.00000 0.00012 0.00012 1.87951 A51 1.91111 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A52 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A53 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A54 1.84426 0.00000 0.00000 -0.00002 -0.00002 1.84424 A55 2.15582 -0.00001 0.00000 0.00003 0.00003 2.15585 D1 -0.00014 0.00000 0.00000 0.00043 0.00043 0.00029 D2 2.89997 0.00000 0.00000 0.00023 0.00023 2.90020 D3 -2.90011 0.00000 0.00000 0.00020 0.00020 -2.89991 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.99640 0.00000 0.00000 0.00027 0.00027 -2.99613 D6 -1.13882 0.00000 0.00000 0.00005 0.00005 -1.13876 D7 0.60125 0.00000 0.00000 -0.00066 -0.00066 0.60059 D8 -0.09769 0.00000 0.00000 0.00051 0.00051 -0.09718 D9 1.75989 0.00000 0.00000 0.00028 0.00028 1.76018 D10 -2.78323 0.00000 0.00000 -0.00043 -0.00043 -2.78366 D11 2.99623 0.00000 0.00000 0.00028 0.00028 2.99651 D12 1.13877 0.00000 0.00000 0.00011 0.00011 1.13888 D13 -0.60094 0.00000 0.00000 -0.00034 -0.00034 -0.60128 D14 0.09738 0.00000 0.00000 0.00049 0.00049 0.09787 D15 -1.76008 0.00000 0.00000 0.00032 0.00032 -1.75976 D16 2.78340 0.00000 0.00000 -0.00013 -0.00013 2.78327 D17 -0.98648 0.00000 0.00000 -0.00008 -0.00008 -0.98656 D18 1.25619 0.00000 0.00000 -0.00003 -0.00003 1.25616 D19 -3.02082 0.00001 0.00000 -0.00003 -0.00003 -3.02085 D20 -3.11377 0.00000 0.00000 -0.00007 -0.00007 -3.11384 D21 -0.87110 0.00000 0.00000 -0.00002 -0.00002 -0.87112 D22 1.13508 0.00001 0.00000 -0.00002 -0.00002 1.13506 D23 1.13273 0.00000 0.00000 -0.00006 -0.00006 1.13267 D24 -2.90779 0.00000 0.00000 -0.00001 -0.00001 -2.90780 D25 -0.90161 0.00001 0.00000 -0.00001 -0.00001 -0.90162 D26 2.75003 0.00000 0.00000 0.00051 0.00051 2.75054 D27 -1.53598 0.00000 0.00000 0.00053 0.00053 -1.53546 D28 0.56916 0.00000 0.00000 0.00055 0.00055 0.56971 D29 -0.83111 0.00000 0.00000 -0.00010 -0.00010 -0.83121 D30 1.16606 0.00000 0.00000 -0.00008 -0.00008 1.16598 D31 -3.01198 0.00000 0.00000 -0.00005 -0.00005 -3.01204 D32 0.95872 0.00000 0.00000 0.00002 0.00002 0.95875 D33 2.95589 0.00000 0.00000 0.00004 0.00004 2.95593 D34 -1.22215 0.00000 0.00000 0.00007 0.00007 -1.22208 D35 0.98653 0.00000 0.00000 -0.00007 -0.00007 0.98646 D36 -1.25612 0.00000 0.00000 -0.00016 -0.00016 -1.25628 D37 3.02088 0.00000 0.00000 -0.00016 -0.00016 3.02072 D38 3.11385 0.00000 0.00000 -0.00016 -0.00016 3.11369 D39 0.87119 0.00000 0.00000 -0.00025 -0.00025 0.87094 D40 -1.13499 -0.00001 0.00000 -0.00025 -0.00025 -1.13524 D41 -1.13265 0.00000 0.00000 -0.00017 -0.00017 -1.13282 D42 2.90789 0.00000 0.00000 -0.00027 -0.00027 2.90762 D43 0.90170 -0.00001 0.00000 -0.00026 -0.00026 0.90144 D44 -0.56958 0.00000 0.00000 0.00086 0.00086 -0.56872 D45 1.53556 0.00000 0.00000 0.00092 0.00092 1.53648 D46 -2.75045 0.00000 0.00000 0.00091 0.00091 -2.74954 D47 3.01202 0.00000 0.00000 -0.00002 -0.00002 3.01200 D48 -1.16603 0.00000 0.00000 0.00004 0.00004 -1.16599 D49 0.83115 0.00000 0.00000 0.00003 0.00003 0.83118 D50 1.22208 0.00000 0.00000 0.00022 0.00022 1.22229 D51 -2.95598 0.00000 0.00000 0.00028 0.00028 -2.95570 D52 -0.95880 0.00000 0.00000 0.00027 0.00027 -0.95853 D53 2.59491 0.00000 0.00000 -0.00021 -0.00021 2.59470 D54 -2.59497 0.00000 0.00000 0.00036 0.00036 -2.59461 D55 -1.57605 -0.00001 0.00000 -0.00030 -0.00030 -1.57635 D56 -0.48274 0.00000 0.00000 0.00027 0.00027 -0.48247 D57 0.48274 0.00000 0.00000 -0.00030 -0.00030 0.48244 D58 1.57605 0.00001 0.00000 0.00028 0.00028 1.57632 D59 -2.24024 0.00000 0.00000 -0.00031 -0.00031 -2.24055 D60 1.92787 0.00000 0.00000 -0.00025 -0.00025 1.92763 D61 -0.15773 0.00000 0.00000 -0.00027 -0.00027 -0.15800 D62 2.24017 0.00000 0.00000 0.00052 0.00052 2.24070 D63 -1.92798 0.00000 0.00000 0.00058 0.00058 -1.92740 D64 0.15765 0.00000 0.00000 0.00053 0.00053 0.15818 D65 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D66 -1.76555 0.00000 0.00000 -0.00084 -0.00084 -1.76639 D67 2.00969 0.00001 0.00000 0.00019 0.00019 2.00988 D68 1.76606 0.00000 0.00000 -0.00084 -0.00084 1.76522 D69 0.00053 0.00000 0.00000 -0.00172 -0.00172 -0.00119 D70 -2.50741 0.00000 0.00000 -0.00069 -0.00069 -2.50810 D71 -2.00985 0.00000 0.00000 0.00029 0.00029 -2.00956 D72 2.50781 -0.00001 0.00000 -0.00060 -0.00060 2.50721 D73 -0.00014 0.00000 0.00000 0.00044 0.00044 0.00030 D74 -1.91048 0.00000 0.00000 0.00032 0.00032 -1.91016 D75 0.09860 0.00000 0.00000 -0.00010 -0.00010 0.09850 D76 2.69510 0.00000 0.00000 0.00094 0.00094 2.69604 D77 1.91047 0.00000 0.00000 -0.00027 -0.00027 1.91020 D78 -0.09838 0.00000 0.00000 -0.00059 -0.00059 -0.09898 D79 -2.69548 0.00001 0.00000 0.00030 0.00030 -2.69519 D80 1.26694 0.00000 0.00000 0.00031 0.00031 1.26725 D81 -0.45491 0.00000 0.00000 0.00023 0.00023 -0.45468 D82 -1.26669 0.00000 0.00000 -0.00114 -0.00114 -1.26783 D83 0.45507 0.00000 0.00000 -0.00076 -0.00076 0.45431 D84 -1.77089 0.00000 0.00000 0.00013 0.00013 -1.77077 D85 2.49260 0.00000 0.00000 0.00015 0.00015 2.49275 D86 0.42073 0.00000 0.00000 0.00009 0.00009 0.42082 D87 0.00022 0.00000 0.00000 -0.00076 -0.00076 -0.00054 D88 -2.08886 0.00000 0.00000 -0.00089 -0.00089 -2.08976 D89 2.16034 -0.00001 0.00000 -0.00088 -0.00088 2.15946 D90 -2.15989 0.00001 0.00000 -0.00067 -0.00067 -2.16056 D91 2.03421 0.00000 0.00000 -0.00080 -0.00080 2.03341 D92 0.00023 0.00000 0.00000 -0.00079 -0.00079 -0.00056 D93 2.08935 0.00000 0.00000 -0.00075 -0.00075 2.08859 D94 0.00026 0.00000 0.00000 -0.00089 -0.00089 -0.00063 D95 -2.03372 0.00000 0.00000 -0.00088 -0.00088 -2.03459 D96 1.77055 0.00000 0.00000 0.00102 0.00102 1.77157 D97 -0.42109 0.00000 0.00000 0.00111 0.00111 -0.41998 D98 -2.49298 0.00000 0.00000 0.00110 0.00110 -2.49187 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001450 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-3.411403D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0891 -DE/DX = 0.0 ! ! R7 R(3,11) 2.3158 -DE/DX = 0.0 ! ! R8 R(3,18) 1.5151 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(4,10) 2.3152 -DE/DX = 0.0 ! ! R11 R(4,21) 1.5151 -DE/DX = 0.0 ! ! R12 R(9,12) 1.098 -DE/DX = 0.0 ! ! R13 R(9,15) 1.0987 -DE/DX = 0.0 ! ! R14 R(9,16) 1.4245 -DE/DX = 0.0 ! ! R15 R(9,17) 1.4245 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3892 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0773 -DE/DX = 0.0 ! ! R18 R(10,16) 1.3929 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0773 -DE/DX = 0.0 ! ! R20 R(11,17) 1.3929 -DE/DX = 0.0 ! ! R21 R(15,19) 2.3514 -DE/DX = 0.0 ! ! R22 R(15,23) 2.3514 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0955 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0989 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5582 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0989 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4513 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7795 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.287 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4555 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7789 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.2851 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.2254 -DE/DX = 0.0 ! ! A8 A(2,3,11) 98.9652 -DE/DX = 0.0 ! ! A9 A(2,3,18) 120.2485 -DE/DX = 0.0 ! ! A10 A(7,3,11) 99.6518 -DE/DX = 0.0 ! ! A11 A(7,3,18) 115.5336 -DE/DX = 0.0 ! ! A12 A(11,3,18) 93.7236 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.2233 -DE/DX = 0.0 ! ! A14 A(1,4,10) 98.9765 -DE/DX = 0.0 ! ! A15 A(1,4,21) 120.2425 -DE/DX = 0.0 ! ! A16 A(8,4,10) 99.6524 -DE/DX = 0.0 ! ! A17 A(8,4,21) 115.5308 -DE/DX = 0.0 ! ! A18 A(10,4,21) 93.7362 -DE/DX = 0.0 ! ! A19 A(12,9,15) 110.0597 -DE/DX = 0.0 ! ! A20 A(12,9,16) 109.7879 -DE/DX = 0.0 ! ! A21 A(12,9,17) 109.7864 -DE/DX = 0.0 ! ! A22 A(15,9,16) 109.8885 -DE/DX = 0.0 ! ! A23 A(15,9,17) 109.8866 -DE/DX = 0.0 ! ! A24 A(16,9,17) 107.3902 -DE/DX = 0.0 ! ! A25 A(4,10,11) 106.8234 -DE/DX = 0.0 ! ! A26 A(4,10,13) 88.484 -DE/DX = 0.0 ! ! A27 A(4,10,16) 106.8898 -DE/DX = 0.0 ! ! A28 A(11,10,13) 127.103 -DE/DX = 0.0 ! ! A29 A(11,10,16) 108.9924 -DE/DX = 0.0 ! ! A30 A(13,10,16) 114.2749 -DE/DX = 0.0 ! ! A31 A(3,11,10) 106.811 -DE/DX = 0.0 ! ! A32 A(3,11,14) 88.4648 -DE/DX = 0.0 ! ! A33 A(3,11,17) 106.887 -DE/DX = 0.0 ! ! A34 A(10,11,14) 127.1126 -DE/DX = 0.0 ! ! A35 A(10,11,17) 108.9985 -DE/DX = 0.0 ! ! A36 A(14,11,17) 114.2809 -DE/DX = 0.0 ! ! A37 A(9,15,19) 104.4796 -DE/DX = 0.0 ! ! A38 A(9,15,23) 104.4827 -DE/DX = 0.0 ! ! A39 A(19,15,23) 60.4392 -DE/DX = 0.0 ! ! A40 A(9,16,10) 106.8835 -DE/DX = 0.0 ! ! A41 A(9,17,11) 106.8824 -DE/DX = 0.0 ! ! A42 A(3,18,19) 109.4983 -DE/DX = 0.0 ! ! A43 A(3,18,20) 107.6831 -DE/DX = 0.0 ! ! A44 A(3,18,21) 112.7305 -DE/DX = 0.0 ! ! A45 A(19,18,20) 105.667 -DE/DX = 0.0 ! ! A46 A(19,18,21) 111.6636 -DE/DX = 0.0 ! ! A47 A(20,18,21) 109.2786 -DE/DX = 0.0 ! ! A48 A(15,19,18) 123.522 -DE/DX = 0.0 ! ! A49 A(4,21,18) 112.7314 -DE/DX = 0.0 ! ! A50 A(4,21,22) 107.6809 -DE/DX = 0.0 ! ! A51 A(4,21,23) 109.4983 -DE/DX = 0.0 ! ! A52 A(18,21,22) 109.2789 -DE/DX = 0.0 ! ! A53 A(18,21,23) 111.6632 -DE/DX = 0.0 ! ! A54 A(22,21,23) 105.6685 -DE/DX = 0.0 ! ! A55 A(15,23,21) 123.5195 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0078 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 166.156 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -166.1641 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -171.6811 -DE/DX = 0.0 ! ! D6 D(2,1,4,10) -65.2493 -DE/DX = 0.0 ! ! D7 D(2,1,4,21) 34.4489 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -5.5973 -DE/DX = 0.0 ! ! D9 D(5,1,4,10) 100.8345 -DE/DX = 0.0 ! ! D10 D(5,1,4,21) -159.4674 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) 171.6713 -DE/DX = 0.0 ! ! D12 D(1,2,3,11) 65.2467 -DE/DX = 0.0 ! ! D13 D(1,2,3,18) -34.4312 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 5.5797 -DE/DX = 0.0 ! ! D15 D(6,2,3,11) -100.8449 -DE/DX = 0.0 ! ! D16 D(6,2,3,18) 159.4772 -DE/DX = 0.0 ! ! D17 D(2,3,11,10) -56.5209 -DE/DX = 0.0 ! ! D18 D(2,3,11,14) 71.9743 -DE/DX = 0.0 ! ! D19 D(2,3,11,17) -173.08 -DE/DX = 0.0 ! ! D20 D(7,3,11,10) -178.4057 -DE/DX = 0.0 ! ! D21 D(7,3,11,14) -49.9104 -DE/DX = 0.0 ! ! D22 D(7,3,11,17) 65.0352 -DE/DX = 0.0 ! ! D23 D(18,3,11,10) 64.9005 -DE/DX = 0.0 ! ! D24 D(18,3,11,14) -166.6043 -DE/DX = 0.0 ! ! D25 D(18,3,11,17) -51.6586 -DE/DX = 0.0 ! ! D26 D(2,3,18,19) 157.5653 -DE/DX = 0.0 ! ! D27 D(2,3,18,20) -88.0054 -DE/DX = 0.0 ! ! D28 D(2,3,18,21) 32.6105 -DE/DX = 0.0 ! ! D29 D(7,3,18,19) -47.6191 -DE/DX = 0.0 ! ! D30 D(7,3,18,20) 66.8102 -DE/DX = 0.0 ! ! D31 D(7,3,18,21) -172.5739 -DE/DX = 0.0 ! ! D32 D(11,3,18,19) 54.9308 -DE/DX = 0.0 ! ! D33 D(11,3,18,20) 169.3601 -DE/DX = 0.0 ! ! D34 D(11,3,18,21) -70.024 -DE/DX = 0.0 ! ! D35 D(1,4,10,11) 56.5242 -DE/DX = 0.0 ! ! D36 D(1,4,10,13) -71.9704 -DE/DX = 0.0 ! ! D37 D(1,4,10,16) 173.0837 -DE/DX = 0.0 ! ! D38 D(8,4,10,11) 178.4104 -DE/DX = 0.0 ! ! D39 D(8,4,10,13) 49.9157 -DE/DX = 0.0 ! ! D40 D(8,4,10,16) -65.0302 -DE/DX = 0.0 ! ! D41 D(21,4,10,11) -64.8958 -DE/DX = 0.0 ! ! D42 D(21,4,10,13) 166.6096 -DE/DX = 0.0 ! ! D43 D(21,4,10,16) 51.6637 -DE/DX = 0.0 ! ! D44 D(1,4,21,18) -32.6344 -DE/DX = 0.0 ! ! D45 D(1,4,21,22) 87.9808 -DE/DX = 0.0 ! ! D46 D(1,4,21,23) -157.5893 -DE/DX = 0.0 ! ! D47 D(8,4,21,18) 172.5762 -DE/DX = 0.0 ! ! D48 D(8,4,21,22) -66.8086 -DE/DX = 0.0 ! ! D49 D(8,4,21,23) 47.6213 -DE/DX = 0.0 ! ! D50 D(10,4,21,18) 70.0198 -DE/DX = 0.0 ! ! D51 D(10,4,21,22) -169.365 -DE/DX = 0.0 ! ! D52 D(10,4,21,23) -54.9351 -DE/DX = 0.0 ! ! D53 D(12,9,15,19) 148.6776 -DE/DX = 0.0 ! ! D54 D(12,9,15,23) -148.6807 -DE/DX = 0.0 ! ! D55 D(16,9,15,19) -90.3008 -DE/DX = 0.0 ! ! D56 D(16,9,15,23) -27.659 -DE/DX = 0.0 ! ! D57 D(17,9,15,19) 27.659 -DE/DX = 0.0 ! ! D58 D(17,9,15,23) 90.3008 -DE/DX = 0.0 ! ! D59 D(12,9,16,10) -128.3561 -DE/DX = 0.0 ! ! D60 D(15,9,16,10) 110.4589 -DE/DX = 0.0 ! ! D61 D(17,9,16,10) -9.0372 -DE/DX = 0.0 ! ! D62 D(12,9,17,11) 128.3524 -DE/DX = 0.0 ! ! D63 D(15,9,17,11) -110.4649 -DE/DX = 0.0 ! ! D64 D(16,9,17,11) 9.0325 -DE/DX = 0.0 ! ! D65 D(4,10,11,3) -0.001 -DE/DX = 0.0 ! ! D66 D(4,10,11,14) -101.1584 -DE/DX = 0.0 ! ! D67 D(4,10,11,17) 115.147 -DE/DX = 0.0 ! ! D68 D(13,10,11,3) 101.188 -DE/DX = 0.0 ! ! D69 D(13,10,11,14) 0.0306 -DE/DX = 0.0 ! ! D70 D(13,10,11,17) -143.664 -DE/DX = 0.0 ! ! D71 D(16,10,11,3) -115.1558 -DE/DX = 0.0 ! ! D72 D(16,10,11,14) 143.6868 -DE/DX = 0.0 ! ! D73 D(16,10,11,17) -0.0078 -DE/DX = 0.0 ! ! D74 D(4,10,16,9) -109.4625 -DE/DX = 0.0 ! ! D75 D(11,10,16,9) 5.6493 -DE/DX = 0.0 ! ! D76 D(13,10,16,9) 154.418 -DE/DX = 0.0 ! ! D77 D(3,11,17,9) 109.462 -DE/DX = 0.0 ! ! D78 D(10,11,17,9) -5.6369 -DE/DX = 0.0 ! ! D79 D(14,11,17,9) -154.4399 -DE/DX = 0.0 ! ! D80 D(9,15,19,18) 72.5904 -DE/DX = 0.0 ! ! D81 D(23,15,19,18) -26.0642 -DE/DX = 0.0 ! ! D82 D(9,15,23,21) -72.576 -DE/DX = 0.0 ! ! D83 D(19,15,23,21) 26.0734 -DE/DX = 0.0 ! ! D84 D(3,18,19,15) -101.4646 -DE/DX = 0.0 ! ! D85 D(20,18,19,15) 142.8154 -DE/DX = 0.0 ! ! D86 D(21,18,19,15) 24.106 -DE/DX = 0.0 ! ! D87 D(3,18,21,4) 0.0128 -DE/DX = 0.0 ! ! D88 D(3,18,21,22) -119.6831 -DE/DX = 0.0 ! ! D89 D(3,18,21,23) 123.7786 -DE/DX = 0.0 ! ! D90 D(19,18,21,4) -123.7527 -DE/DX = 0.0 ! ! D91 D(19,18,21,22) 116.5514 -DE/DX = 0.0 ! ! D92 D(19,18,21,23) 0.0131 -DE/DX = 0.0 ! ! D93 D(20,18,21,4) 119.7108 -DE/DX = 0.0 ! ! D94 D(20,18,21,22) 0.0149 -DE/DX = 0.0 ! ! D95 D(20,18,21,23) -116.5234 -DE/DX = 0.0 ! ! D96 D(4,21,23,15) 101.4448 -DE/DX = 0.0 ! ! D97 D(18,21,23,15) -24.1265 -DE/DX = 0.0 ! ! D98 D(22,21,23,15) -142.837 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118477 -0.703099 -0.657638 2 6 0 -2.118250 0.704657 -0.656795 3 6 0 -1.175966 1.364725 0.117212 4 6 0 -1.176243 -1.364325 0.115496 5 1 0 -2.684061 -1.243072 -1.414563 6 1 0 -2.683661 1.245710 -1.413081 7 1 0 -1.073426 2.444921 0.023774 8 1 0 -1.074143 -2.444464 0.020891 9 6 0 2.431789 -0.000801 0.334914 10 6 0 0.739612 -0.694260 -0.998416 11 6 0 0.740046 0.694957 -0.997690 12 1 0 3.508434 -0.000915 0.119411 13 1 0 0.459742 -1.343616 -1.811150 14 1 0 0.460188 1.345472 -1.809483 15 1 0 2.264831 -0.001353 1.420814 16 8 0 1.822850 -1.148314 -0.249597 17 8 0 1.823382 1.147672 -0.248309 18 6 0 -0.729533 0.778423 1.441025 19 1 0 0.253422 1.182488 1.707003 20 1 0 -1.419022 1.140924 2.216115 21 6 0 -0.729858 -0.779736 1.440109 22 1 0 -1.419695 -1.142864 2.214590 23 1 0 0.252865 -1.184513 1.705837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400962 1.386605 0.000000 4 C 1.386637 2.400937 2.729051 0.000000 5 H 1.088297 2.165179 3.379540 2.151581 0.000000 6 H 2.165175 1.088300 2.151535 3.379518 2.488782 7 H 3.386220 2.140876 1.089068 3.811738 4.273670 8 H 2.140885 3.386204 3.811767 1.089070 2.468949 9 C 4.709916 4.709990 3.863671 3.863320 5.547597 10 C 2.878347 3.200163 3.025473 2.315229 3.492264 11 C 3.200211 2.878569 2.315750 3.025225 3.956545 12 H 5.723548 5.723626 4.879404 4.879047 6.499464 13 H 2.896216 3.489125 3.705298 2.527615 3.170313 14 H 3.488969 2.896148 2.527751 3.704923 4.091799 15 H 4.901612 4.901663 3.924873 3.924606 5.837187 16 O 3.987326 4.373965 3.929734 3.028945 4.656004 17 O 4.373918 3.987428 3.029324 3.929406 5.233818 18 C 2.920352 2.516907 1.515102 2.558895 4.007618 19 H 3.843549 3.382409 2.145646 3.326123 4.925071 20 H 3.485415 2.988789 2.124749 3.278386 4.523890 21 C 2.516879 2.920284 2.558863 1.515125 3.490379 22 H 2.988542 3.485134 3.278171 2.124737 3.844400 23 H 3.382460 3.843589 3.326245 2.145662 4.285541 6 7 8 9 10 6 H 0.000000 7 H 2.468910 0.000000 8 H 4.273664 4.889386 0.000000 9 C 5.547712 4.285429 4.285051 0.000000 10 C 3.956542 3.766489 2.718805 2.263210 0.000000 11 C 3.492513 2.719273 3.766264 2.263163 1.389217 12 H 6.499588 5.194681 5.194290 1.098001 3.065394 13 H 4.091949 4.480019 2.630787 3.209005 1.077278 14 H 3.170311 2.630892 4.479738 3.209066 2.212785 15 H 5.837267 4.368059 4.367758 1.098660 2.942632 16 O 5.233897 4.623255 3.185237 1.424517 1.392946 17 O 4.656151 3.185653 4.622938 1.424534 2.264936 18 C 3.490400 2.214515 3.538719 3.438696 3.205940 19 H 4.285484 2.487473 4.214283 2.833387 3.328341 20 H 3.844653 2.574141 4.218170 4.435223 4.284952 21 C 4.007552 3.538708 2.214505 3.438634 2.848342 22 H 4.523592 4.218030 2.574078 4.435248 3.897083 23 H 4.925121 4.214401 2.487462 2.833428 2.791103 11 12 13 14 15 11 C 0.000000 12 H 3.065310 0.000000 13 H 2.212706 3.850252 0.000000 14 H 1.077265 3.850350 2.689089 0.000000 15 H 2.942613 1.800055 3.937716 3.937701 0.000000 16 O 2.264896 2.072170 2.081983 3.241768 2.073919 17 O 1.392889 2.072166 3.241682 2.081991 2.073911 18 C 2.848501 4.507149 4.061288 3.507532 3.094297 19 H 2.791031 3.809986 4.336032 3.526328 2.351414 20 H 3.897307 5.475380 5.091322 4.447326 3.938029 21 C 3.205963 4.507097 3.507677 4.061104 3.094254 22 H 4.284951 5.475425 4.447377 5.091065 3.938129 23 H 3.328485 3.810037 3.526657 4.336045 2.351406 16 17 18 19 20 16 O 0.000000 17 O 2.295986 0.000000 18 C 3.617343 3.083434 0.000000 19 H 3.424036 2.507834 1.095543 0.000000 20 H 4.672267 4.072667 1.098894 1.748711 0.000000 21 C 3.083386 3.617276 1.558159 2.210971 2.183132 22 H 4.072634 4.672256 2.183133 2.909335 2.283789 23 H 2.507965 3.424076 2.210961 2.367002 2.909167 21 22 23 21 C 0.000000 22 H 1.098890 0.000000 23 H 1.095536 1.748720 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.109495 -0.704141 -0.726683 2 6 0 -2.109638 0.703615 -0.726933 3 6 0 -1.194212 1.364535 0.077961 4 6 0 -1.193768 -1.364516 0.078370 5 1 0 -2.649044 -1.244851 -1.501868 6 1 0 -2.649298 1.243931 -1.502319 7 1 0 -1.088835 2.444687 -0.012802 8 1 0 -1.088267 -2.444699 -0.011885 9 6 0 2.404456 0.000149 0.418534 10 6 0 0.758476 -0.694797 -0.970680 11 6 0 0.758548 0.694421 -0.971026 12 1 0 3.487770 0.000158 0.239541 13 1 0 0.506391 -1.344856 -1.791901 14 1 0 0.506127 1.344233 -1.792322 15 1 0 2.200894 0.000391 1.498171 16 8 0 1.815898 -1.147979 -0.185326 17 8 0 1.815829 1.148007 -0.185815 18 6 0 -0.792632 0.779377 1.416563 19 1 0 0.180675 1.183912 1.715294 20 1 0 -1.508010 1.142292 2.167625 21 6 0 -0.792547 -0.778782 1.416855 22 1 0 -1.508077 -1.141497 2.167863 23 1 0 0.180732 -1.183090 1.715960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100536 1.0126951 0.9486293 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22882 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84200 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906353 0.509959 -0.043956 0.553329 0.367134 -0.051752 2 C 0.509959 4.906194 0.553414 -0.043944 -0.051746 0.367130 3 C -0.043956 0.553414 4.999258 -0.022705 0.006076 -0.052126 4 C 0.553329 -0.043944 -0.022705 4.999324 -0.052127 0.006076 5 H 0.367134 -0.051746 0.006076 -0.052127 0.624213 -0.007408 6 H -0.051752 0.367130 -0.052126 0.006076 -0.007408 0.624220 7 H 0.007379 -0.042415 0.361916 0.000137 -0.000145 -0.007994 8 H -0.042416 0.007379 0.000137 0.361914 -0.007993 -0.000145 9 C -0.000126 -0.000126 0.000261 0.000261 0.000000 0.000000 10 C -0.016927 -0.022832 -0.006322 0.109730 0.000631 -0.000074 11 C -0.022845 -0.016876 0.109669 -0.006326 -0.000074 0.000632 12 H 0.000006 0.000006 -0.000074 -0.000074 0.000000 0.000000 13 H -0.004216 0.002107 0.001042 -0.018653 0.000298 0.000020 14 H 0.002109 -0.004214 -0.018628 0.001041 0.000020 0.000298 15 H -0.000061 -0.000061 0.000713 0.000713 0.000000 0.000000 16 O 0.000581 0.000474 -0.000388 -0.010803 -0.000014 0.000001 17 O 0.000474 0.000579 -0.010798 -0.000389 0.000001 -0.000014 18 C -0.031229 -0.023527 0.374491 -0.033025 -0.000155 0.005698 19 H 0.001074 0.003493 -0.033807 0.001387 0.000017 -0.000199 20 H 0.001688 -0.005864 -0.039441 0.002385 -0.000001 -0.000050 21 C -0.023521 -0.031230 -0.033028 0.374474 0.005698 -0.000156 22 H -0.005869 0.001689 0.002383 -0.039439 -0.000050 -0.000001 23 H 0.003495 0.001073 0.001389 -0.033809 -0.000199 0.000017 7 8 9 10 11 12 1 C 0.007379 -0.042416 -0.000126 -0.016927 -0.022845 0.000006 2 C -0.042415 0.007379 -0.000126 -0.022832 -0.016876 0.000006 3 C 0.361916 0.000137 0.000261 -0.006322 0.109669 -0.000074 4 C 0.000137 0.361914 0.000261 0.109730 -0.006326 -0.000074 5 H -0.000145 -0.007993 0.000000 0.000631 -0.000074 0.000000 6 H -0.007994 -0.000145 0.000000 -0.000074 0.000632 0.000000 7 H 0.613630 -0.000004 -0.000038 0.001099 -0.008903 0.000000 8 H -0.000004 0.613631 -0.000038 -0.008911 0.001101 0.000000 9 C -0.000038 -0.000038 4.669087 -0.058172 -0.058168 0.366200 10 C 0.001099 -0.008911 -0.058172 4.923740 0.490186 0.003981 11 C -0.008903 0.001101 -0.058168 0.490186 4.923682 0.003980 12 H 0.000000 0.000000 0.366200 0.003981 0.003980 0.618341 13 H -0.000034 -0.000381 0.005648 0.381024 -0.042180 0.000082 14 H -0.000379 -0.000034 0.005649 -0.042182 0.381022 0.000082 15 H 0.000009 0.000009 0.360630 0.004883 0.004886 -0.072749 16 O -0.000011 0.000524 0.255647 0.230614 -0.039161 -0.035479 17 O 0.000524 -0.000011 0.255622 -0.039162 0.230644 -0.035477 18 C -0.051199 0.005215 -0.000445 -0.014414 -0.004113 0.000065 19 H -0.000666 -0.000156 -0.000290 0.000554 -0.010506 0.000259 20 H -0.000656 -0.000112 -0.000014 0.000341 0.002064 -0.000002 21 C 0.005215 -0.051196 -0.000444 -0.004134 -0.014425 0.000065 22 H -0.000112 -0.000656 -0.000014 0.002065 0.000341 -0.000002 23 H -0.000156 -0.000666 -0.000290 -0.010496 0.000554 0.000258 13 14 15 16 17 18 1 C -0.004216 0.002109 -0.000061 0.000581 0.000474 -0.031229 2 C 0.002107 -0.004214 -0.000061 0.000474 0.000579 -0.023527 3 C 0.001042 -0.018628 0.000713 -0.000388 -0.010798 0.374491 4 C -0.018653 0.001041 0.000713 -0.010803 -0.000389 -0.033025 5 H 0.000298 0.000020 0.000000 -0.000014 0.000001 -0.000155 6 H 0.000020 0.000298 0.000000 0.000001 -0.000014 0.005698 7 H -0.000034 -0.000379 0.000009 -0.000011 0.000524 -0.051199 8 H -0.000381 -0.000034 0.000009 0.000524 -0.000011 0.005215 9 C 0.005648 0.005649 0.360630 0.255647 0.255622 -0.000445 10 C 0.381024 -0.042182 0.004883 0.230614 -0.039162 -0.014414 11 C -0.042180 0.381022 0.004886 -0.039161 0.230644 -0.004113 12 H 0.000082 0.000082 -0.072749 -0.035479 -0.035477 0.000065 13 H 0.540742 -0.000192 -0.000394 -0.036735 0.002500 0.000286 14 H -0.000192 0.540703 -0.000393 0.002500 -0.036732 0.000461 15 H -0.000394 -0.000393 0.665398 -0.050904 -0.050903 0.000523 16 O -0.036735 0.002500 -0.050904 8.190621 -0.042474 0.000320 17 O 0.002500 -0.036732 -0.050903 -0.042474 8.190571 -0.004493 18 C 0.000286 0.000461 0.000523 0.000320 -0.004493 5.060541 19 H -0.000050 0.000522 -0.001800 0.000123 0.013075 0.352748 20 H 0.000003 -0.000059 0.000088 -0.000028 0.000029 0.375830 21 C 0.000463 0.000286 0.000522 -0.004491 0.000321 0.333676 22 H -0.000059 0.000003 0.000088 0.000029 -0.000028 -0.034061 23 H 0.000522 -0.000050 -0.001798 0.013068 0.000123 -0.027675 19 20 21 22 23 1 C 0.001074 0.001688 -0.023521 -0.005869 0.003495 2 C 0.003493 -0.005864 -0.031230 0.001689 0.001073 3 C -0.033807 -0.039441 -0.033028 0.002383 0.001389 4 C 0.001387 0.002385 0.374474 -0.039439 -0.033809 5 H 0.000017 -0.000001 0.005698 -0.000050 -0.000199 6 H -0.000199 -0.000050 -0.000156 -0.000001 0.000017 7 H -0.000666 -0.000656 0.005215 -0.000112 -0.000156 8 H -0.000156 -0.000112 -0.051196 -0.000656 -0.000666 9 C -0.000290 -0.000014 -0.000444 -0.000014 -0.000290 10 C 0.000554 0.000341 -0.004134 0.002065 -0.010496 11 C -0.010506 0.002064 -0.014425 0.000341 0.000554 12 H 0.000259 -0.000002 0.000065 -0.000002 0.000258 13 H -0.000050 0.000003 0.000463 -0.000059 0.000522 14 H 0.000522 -0.000059 0.000286 0.000003 -0.000050 15 H -0.001800 0.000088 0.000522 0.000088 -0.001798 16 O 0.000123 -0.000028 -0.004491 0.000029 0.013068 17 O 0.013075 0.000029 0.000321 -0.000028 0.000123 18 C 0.352748 0.375830 0.333676 -0.034061 -0.027675 19 H 0.605948 -0.042576 -0.027672 0.004406 -0.012410 20 H -0.042576 0.602110 -0.034065 -0.012450 0.004405 21 C -0.027672 -0.034065 5.060556 0.375825 0.352754 22 H 0.004406 -0.012450 0.375825 0.602103 -0.042570 23 H -0.012410 0.004405 0.352754 -0.042570 0.605938 Mulliken charges: 1 1 C -0.110663 2 C -0.110660 3 C -0.149475 4 C -0.149480 5 H 0.115825 6 H 0.115827 7 H 0.122804 8 H 0.122809 9 C 0.199162 10 C 0.074778 11 C 0.074816 12 H 0.150533 13 H 0.168157 14 H 0.168168 15 H 0.140603 16 O -0.474014 17 O -0.473982 18 C -0.285517 19 H 0.146526 20 H 0.146376 21 C -0.285492 22 H 0.146378 23 H 0.146521 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005162 2 C 0.005168 3 C -0.026671 4 C -0.026670 9 C 0.490298 10 C 0.242934 11 C 0.242984 16 O -0.474014 17 O -0.473982 18 C 0.007385 21 C 0.007407 Electronic spatial extent (au): = 1462.9360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2919 Y= 0.0002 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0587 YY= -66.2586 ZZ= -61.0978 XY= 0.0007 XZ= 2.5914 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0007 XZ= 2.5914 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3441 YYY= -0.0022 ZZZ= -4.5868 XYY= -4.5873 XXY= 0.0033 XXZ= 2.3254 XZZ= 4.2952 YZZ= 0.0012 YYZ= -4.6289 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3993 YYYY= -454.0307 ZZZZ= -400.8075 XXXY= 0.0081 XXXZ= 25.2344 YYYX= -0.0004 YYYZ= 0.0007 ZZZX= -1.4107 ZZZY= -0.0049 XXYY= -270.3237 XXZZ= -230.4653 YYZZ= -137.0199 XXYZ= 0.0050 YYXZ= 2.4751 ZZXY= -0.0013 N-N= 6.505229013895D+02 E-N=-2.466014365027D+03 KE= 4.958562961885D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RB3LYP|6-31G(d)|C9H12O2|RS5215|16-N ov-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-2.1184772353 ,-0.703099197,-0.6576381537|C,-2.1182495713,0.704656542,-0.6567945856| C,-1.1759662811,1.3647251991,0.1172119327|C,-1.1762427057,-1.364325372 3,0.1154962816|H,-2.6840611797,-1.2430717292,-1.4145631787|H,-2.683660 8005,1.2457097724,-1.413081067|H,-1.0734261889,2.4449214464,0.02377441 98|H,-1.0741427721,-2.4444635992,0.0208912187|C,2.4317892001,-0.000800 615,0.3349142384|C,0.7396117276,-0.6942604132,-0.9984157713|C,0.740045 9331,0.6949567377,-0.9976897488|H,3.508434172,-0.0009148392,0.11941137 67|H,0.4597417469,-1.3436159963,-1.8111500444|H,0.4601876347,1.3454722 187,-1.8094829346|H,2.2648305389,-0.0013531744,1.4208135604|O,1.822849 6822,-1.1483136703,-0.2495973474|O,1.8233818733,1.1476721157,-0.248308 7142|C,-0.7295331268,0.7784227073,1.4410245856|H,0.2534217069,1.182487 8815,1.7070031908|H,-1.4190224092,1.1409242061,2.21611498|C,-0.7298575 297,-0.7797355104,1.4401092251|H,-1.4196953002,-1.142864345,2.21458951 38|H,0.2528648846,-1.1845133652,1.7058370223||Version=EM64W-G09RevD.01 |State=1-A|HF=-500.488669|RMSD=9.181e-009|RMSF=1.457e-005|Dipole=0.111 4363,0.00013,-0.1023505|Quadrupole=-1.0455278,-1.3285302,2.374058,-0.0 011198,2.0467981,-0.0027245|PG=C01 [X(C9H12O2)]||@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 14 minutes 50.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 19:49:54 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\exo b3lyp TS try 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1184772353,-0.703099197,-0.6576381537 C,0,-2.1182495713,0.704656542,-0.6567945856 C,0,-1.1759662811,1.3647251991,0.1172119327 C,0,-1.1762427057,-1.3643253723,0.1154962816 H,0,-2.6840611797,-1.2430717292,-1.4145631787 H,0,-2.6836608005,1.2457097724,-1.413081067 H,0,-1.0734261889,2.4449214464,0.0237744198 H,0,-1.0741427721,-2.4444635992,0.0208912187 C,0,2.4317892001,-0.000800615,0.3349142384 C,0,0.7396117276,-0.6942604132,-0.9984157713 C,0,0.7400459331,0.6949567377,-0.9976897488 H,0,3.508434172,-0.0009148392,0.1194113767 H,0,0.4597417469,-1.3436159963,-1.8111500444 H,0,0.4601876347,1.3454722187,-1.8094829346 H,0,2.2648305389,-0.0013531744,1.4208135604 O,0,1.8228496822,-1.1483136703,-0.2495973474 O,0,1.8233818733,1.1476721157,-0.2483087142 C,0,-0.7295331268,0.7784227073,1.4410245856 H,0,0.2534217069,1.1824878815,1.7070031908 H,0,-1.4190224092,1.1409242061,2.21611498 C,0,-0.7298575297,-0.7797355104,1.4401092251 H,0,-1.4196953002,-1.142864345,2.2145895138 H,0,0.2528648846,-1.1845133652,1.7058370223 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(3,11) 2.3158 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.5151 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(4,10) 2.3152 calculate D2E/DX2 analytically ! ! R11 R(4,21) 1.5151 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.098 calculate D2E/DX2 analytically ! ! R13 R(9,15) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(9,16) 1.4245 calculate D2E/DX2 analytically ! ! R15 R(9,17) 1.4245 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3892 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0773 calculate D2E/DX2 analytically ! ! R18 R(10,16) 1.3929 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0773 calculate D2E/DX2 analytically ! ! R20 R(11,17) 1.3929 calculate D2E/DX2 analytically ! ! R21 R(15,19) 2.3514 calculate D2E/DX2 analytically ! ! R22 R(15,23) 2.3514 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0955 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0989 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.5582 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0989 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0955 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4513 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.7795 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.287 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4555 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.7789 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.2851 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 119.2254 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 98.9652 calculate D2E/DX2 analytically ! ! A9 A(2,3,18) 120.2485 calculate D2E/DX2 analytically ! ! A10 A(7,3,11) 99.6518 calculate D2E/DX2 analytically ! ! A11 A(7,3,18) 115.5336 calculate D2E/DX2 analytically ! ! A12 A(11,3,18) 93.7236 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 119.2233 calculate D2E/DX2 analytically ! ! A14 A(1,4,10) 98.9765 calculate D2E/DX2 analytically ! ! A15 A(1,4,21) 120.2425 calculate D2E/DX2 analytically ! ! A16 A(8,4,10) 99.6524 calculate D2E/DX2 analytically ! ! A17 A(8,4,21) 115.5308 calculate D2E/DX2 analytically ! ! A18 A(10,4,21) 93.7362 calculate D2E/DX2 analytically ! ! A19 A(12,9,15) 110.0597 calculate D2E/DX2 analytically ! ! A20 A(12,9,16) 109.7879 calculate D2E/DX2 analytically ! ! A21 A(12,9,17) 109.7864 calculate D2E/DX2 analytically ! ! A22 A(15,9,16) 109.8885 calculate D2E/DX2 analytically ! ! A23 A(15,9,17) 109.8866 calculate D2E/DX2 analytically ! ! A24 A(16,9,17) 107.3902 calculate D2E/DX2 analytically ! ! A25 A(4,10,11) 106.8234 calculate D2E/DX2 analytically ! ! A26 A(4,10,13) 88.484 calculate D2E/DX2 analytically ! ! A27 A(4,10,16) 106.8898 calculate D2E/DX2 analytically ! ! A28 A(11,10,13) 127.103 calculate D2E/DX2 analytically ! ! A29 A(11,10,16) 108.9924 calculate D2E/DX2 analytically ! ! A30 A(13,10,16) 114.2749 calculate D2E/DX2 analytically ! ! A31 A(3,11,10) 106.811 calculate D2E/DX2 analytically ! ! A32 A(3,11,14) 88.4648 calculate D2E/DX2 analytically ! ! A33 A(3,11,17) 106.887 calculate D2E/DX2 analytically ! ! A34 A(10,11,14) 127.1126 calculate D2E/DX2 analytically ! ! A35 A(10,11,17) 108.9985 calculate D2E/DX2 analytically ! ! A36 A(14,11,17) 114.2809 calculate D2E/DX2 analytically ! ! A37 A(9,15,19) 104.4796 calculate D2E/DX2 analytically ! ! A38 A(9,15,23) 104.4827 calculate D2E/DX2 analytically ! ! A39 A(19,15,23) 60.4392 calculate D2E/DX2 analytically ! ! A40 A(9,16,10) 106.8835 calculate D2E/DX2 analytically ! ! A41 A(9,17,11) 106.8824 calculate D2E/DX2 analytically ! ! A42 A(3,18,19) 109.4983 calculate D2E/DX2 analytically ! ! A43 A(3,18,20) 107.6831 calculate D2E/DX2 analytically ! ! A44 A(3,18,21) 112.7305 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 105.667 calculate D2E/DX2 analytically ! ! A46 A(19,18,21) 111.6636 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 109.2786 calculate D2E/DX2 analytically ! ! A48 A(15,19,18) 123.522 calculate D2E/DX2 analytically ! ! A49 A(4,21,18) 112.7314 calculate D2E/DX2 analytically ! ! A50 A(4,21,22) 107.6809 calculate D2E/DX2 analytically ! ! A51 A(4,21,23) 109.4983 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 109.2789 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 111.6632 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 105.6685 calculate D2E/DX2 analytically ! ! A55 A(15,23,21) 123.5195 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0078 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 166.156 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -166.1641 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -171.6811 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,10) -65.2493 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,21) 34.4489 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -5.5973 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,10) 100.8345 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,21) -159.4674 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) 171.6713 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,11) 65.2467 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,18) -34.4312 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 5.5797 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,11) -100.8449 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,18) 159.4772 calculate D2E/DX2 analytically ! ! D17 D(2,3,11,10) -56.5209 calculate D2E/DX2 analytically ! ! D18 D(2,3,11,14) 71.9743 calculate D2E/DX2 analytically ! ! D19 D(2,3,11,17) -173.08 calculate D2E/DX2 analytically ! ! D20 D(7,3,11,10) -178.4057 calculate D2E/DX2 analytically ! ! D21 D(7,3,11,14) -49.9104 calculate D2E/DX2 analytically ! ! D22 D(7,3,11,17) 65.0352 calculate D2E/DX2 analytically ! ! D23 D(18,3,11,10) 64.9005 calculate D2E/DX2 analytically ! ! D24 D(18,3,11,14) -166.6043 calculate D2E/DX2 analytically ! ! D25 D(18,3,11,17) -51.6586 calculate D2E/DX2 analytically ! ! D26 D(2,3,18,19) 157.5653 calculate D2E/DX2 analytically ! ! D27 D(2,3,18,20) -88.0054 calculate D2E/DX2 analytically ! ! D28 D(2,3,18,21) 32.6105 calculate D2E/DX2 analytically ! ! D29 D(7,3,18,19) -47.6191 calculate D2E/DX2 analytically ! ! D30 D(7,3,18,20) 66.8102 calculate D2E/DX2 analytically ! ! D31 D(7,3,18,21) -172.5739 calculate D2E/DX2 analytically ! ! D32 D(11,3,18,19) 54.9308 calculate D2E/DX2 analytically ! ! D33 D(11,3,18,20) 169.3601 calculate D2E/DX2 analytically ! ! D34 D(11,3,18,21) -70.024 calculate D2E/DX2 analytically ! ! D35 D(1,4,10,11) 56.5242 calculate D2E/DX2 analytically ! ! D36 D(1,4,10,13) -71.9704 calculate D2E/DX2 analytically ! ! D37 D(1,4,10,16) 173.0837 calculate D2E/DX2 analytically ! ! D38 D(8,4,10,11) 178.4104 calculate D2E/DX2 analytically ! ! D39 D(8,4,10,13) 49.9157 calculate D2E/DX2 analytically ! ! D40 D(8,4,10,16) -65.0302 calculate D2E/DX2 analytically ! ! D41 D(21,4,10,11) -64.8958 calculate D2E/DX2 analytically ! ! D42 D(21,4,10,13) 166.6096 calculate D2E/DX2 analytically ! ! D43 D(21,4,10,16) 51.6637 calculate D2E/DX2 analytically ! ! D44 D(1,4,21,18) -32.6344 calculate D2E/DX2 analytically ! ! D45 D(1,4,21,22) 87.9808 calculate D2E/DX2 analytically ! ! D46 D(1,4,21,23) -157.5893 calculate D2E/DX2 analytically ! ! D47 D(8,4,21,18) 172.5762 calculate D2E/DX2 analytically ! ! D48 D(8,4,21,22) -66.8086 calculate D2E/DX2 analytically ! ! D49 D(8,4,21,23) 47.6213 calculate D2E/DX2 analytically ! ! D50 D(10,4,21,18) 70.0198 calculate D2E/DX2 analytically ! ! D51 D(10,4,21,22) -169.365 calculate D2E/DX2 analytically ! ! D52 D(10,4,21,23) -54.9351 calculate D2E/DX2 analytically ! ! D53 D(12,9,15,19) 148.6776 calculate D2E/DX2 analytically ! ! D54 D(12,9,15,23) -148.6807 calculate D2E/DX2 analytically ! ! D55 D(16,9,15,19) -90.3008 calculate D2E/DX2 analytically ! ! D56 D(16,9,15,23) -27.659 calculate D2E/DX2 analytically ! ! D57 D(17,9,15,19) 27.659 calculate D2E/DX2 analytically ! ! D58 D(17,9,15,23) 90.3008 calculate D2E/DX2 analytically ! ! D59 D(12,9,16,10) -128.3561 calculate D2E/DX2 analytically ! ! D60 D(15,9,16,10) 110.4589 calculate D2E/DX2 analytically ! ! D61 D(17,9,16,10) -9.0372 calculate D2E/DX2 analytically ! ! D62 D(12,9,17,11) 128.3524 calculate D2E/DX2 analytically ! ! D63 D(15,9,17,11) -110.4649 calculate D2E/DX2 analytically ! ! D64 D(16,9,17,11) 9.0325 calculate D2E/DX2 analytically ! ! D65 D(4,10,11,3) -0.001 calculate D2E/DX2 analytically ! ! D66 D(4,10,11,14) -101.1584 calculate D2E/DX2 analytically ! ! D67 D(4,10,11,17) 115.147 calculate D2E/DX2 analytically ! ! D68 D(13,10,11,3) 101.188 calculate D2E/DX2 analytically ! ! D69 D(13,10,11,14) 0.0306 calculate D2E/DX2 analytically ! ! D70 D(13,10,11,17) -143.664 calculate D2E/DX2 analytically ! ! D71 D(16,10,11,3) -115.1558 calculate D2E/DX2 analytically ! ! D72 D(16,10,11,14) 143.6868 calculate D2E/DX2 analytically ! ! D73 D(16,10,11,17) -0.0078 calculate D2E/DX2 analytically ! ! D74 D(4,10,16,9) -109.4625 calculate D2E/DX2 analytically ! ! D75 D(11,10,16,9) 5.6493 calculate D2E/DX2 analytically ! ! D76 D(13,10,16,9) 154.418 calculate D2E/DX2 analytically ! ! D77 D(3,11,17,9) 109.462 calculate D2E/DX2 analytically ! ! D78 D(10,11,17,9) -5.6369 calculate D2E/DX2 analytically ! ! D79 D(14,11,17,9) -154.4399 calculate D2E/DX2 analytically ! ! D80 D(9,15,19,18) 72.5904 calculate D2E/DX2 analytically ! ! D81 D(23,15,19,18) -26.0642 calculate D2E/DX2 analytically ! ! D82 D(9,15,23,21) -72.576 calculate D2E/DX2 analytically ! ! D83 D(19,15,23,21) 26.0734 calculate D2E/DX2 analytically ! ! D84 D(3,18,19,15) -101.4646 calculate D2E/DX2 analytically ! ! D85 D(20,18,19,15) 142.8154 calculate D2E/DX2 analytically ! ! D86 D(21,18,19,15) 24.106 calculate D2E/DX2 analytically ! ! D87 D(3,18,21,4) 0.0128 calculate D2E/DX2 analytically ! ! D88 D(3,18,21,22) -119.6831 calculate D2E/DX2 analytically ! ! D89 D(3,18,21,23) 123.7786 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,4) -123.7527 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,22) 116.5514 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,23) 0.0131 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,4) 119.7108 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,22) 0.0149 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,23) -116.5234 calculate D2E/DX2 analytically ! ! D96 D(4,21,23,15) 101.4448 calculate D2E/DX2 analytically ! ! D97 D(18,21,23,15) -24.1265 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,15) -142.837 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 -2.118477 -0.703099 -0.657638 2 6 0 -2.118250 0.704657 -0.656795 3 6 0 -1.175966 1.364725 0.117212 4 6 0 -1.176243 -1.364325 0.115496 5 1 0 -2.684061 -1.243072 -1.414563 6 1 0 -2.683661 1.245710 -1.413081 7 1 0 -1.073426 2.444921 0.023774 8 1 0 -1.074143 -2.444464 0.020891 9 6 0 2.431789 -0.000801 0.334914 10 6 0 0.739612 -0.694260 -0.998416 11 6 0 0.740046 0.694957 -0.997690 12 1 0 3.508434 -0.000915 0.119411 13 1 0 0.459742 -1.343616 -1.811150 14 1 0 0.460188 1.345472 -1.809483 15 1 0 2.264831 -0.001353 1.420814 16 8 0 1.822850 -1.148314 -0.249597 17 8 0 1.823382 1.147672 -0.248309 18 6 0 -0.729533 0.778423 1.441025 19 1 0 0.253422 1.182488 1.707003 20 1 0 -1.419022 1.140924 2.216115 21 6 0 -0.729858 -0.779736 1.440109 22 1 0 -1.419695 -1.142864 2.214590 23 1 0 0.252865 -1.184513 1.705837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400962 1.386605 0.000000 4 C 1.386637 2.400937 2.729051 0.000000 5 H 1.088297 2.165179 3.379540 2.151581 0.000000 6 H 2.165175 1.088300 2.151535 3.379518 2.488782 7 H 3.386220 2.140876 1.089068 3.811738 4.273670 8 H 2.140885 3.386204 3.811767 1.089070 2.468949 9 C 4.709916 4.709990 3.863671 3.863320 5.547597 10 C 2.878347 3.200163 3.025473 2.315229 3.492264 11 C 3.200211 2.878569 2.315750 3.025225 3.956545 12 H 5.723548 5.723626 4.879404 4.879047 6.499464 13 H 2.896216 3.489125 3.705298 2.527615 3.170313 14 H 3.488969 2.896148 2.527751 3.704923 4.091799 15 H 4.901612 4.901663 3.924873 3.924606 5.837187 16 O 3.987326 4.373965 3.929734 3.028945 4.656004 17 O 4.373918 3.987428 3.029324 3.929406 5.233818 18 C 2.920352 2.516907 1.515102 2.558895 4.007618 19 H 3.843549 3.382409 2.145646 3.326123 4.925071 20 H 3.485415 2.988789 2.124749 3.278386 4.523890 21 C 2.516879 2.920284 2.558863 1.515125 3.490379 22 H 2.988542 3.485134 3.278171 2.124737 3.844400 23 H 3.382460 3.843589 3.326245 2.145662 4.285541 6 7 8 9 10 6 H 0.000000 7 H 2.468910 0.000000 8 H 4.273664 4.889386 0.000000 9 C 5.547712 4.285429 4.285051 0.000000 10 C 3.956542 3.766489 2.718805 2.263210 0.000000 11 C 3.492513 2.719273 3.766264 2.263163 1.389217 12 H 6.499588 5.194681 5.194290 1.098001 3.065394 13 H 4.091949 4.480019 2.630787 3.209005 1.077278 14 H 3.170311 2.630892 4.479738 3.209066 2.212785 15 H 5.837267 4.368059 4.367758 1.098660 2.942632 16 O 5.233897 4.623255 3.185237 1.424517 1.392946 17 O 4.656151 3.185653 4.622938 1.424534 2.264936 18 C 3.490400 2.214515 3.538719 3.438696 3.205940 19 H 4.285484 2.487473 4.214283 2.833387 3.328341 20 H 3.844653 2.574141 4.218170 4.435223 4.284952 21 C 4.007552 3.538708 2.214505 3.438634 2.848342 22 H 4.523592 4.218030 2.574078 4.435248 3.897083 23 H 4.925121 4.214401 2.487462 2.833428 2.791103 11 12 13 14 15 11 C 0.000000 12 H 3.065310 0.000000 13 H 2.212706 3.850252 0.000000 14 H 1.077265 3.850350 2.689089 0.000000 15 H 2.942613 1.800055 3.937716 3.937701 0.000000 16 O 2.264896 2.072170 2.081983 3.241768 2.073919 17 O 1.392889 2.072166 3.241682 2.081991 2.073911 18 C 2.848501 4.507149 4.061288 3.507532 3.094297 19 H 2.791031 3.809986 4.336032 3.526328 2.351414 20 H 3.897307 5.475380 5.091322 4.447326 3.938029 21 C 3.205963 4.507097 3.507677 4.061104 3.094254 22 H 4.284951 5.475425 4.447377 5.091065 3.938129 23 H 3.328485 3.810037 3.526657 4.336045 2.351406 16 17 18 19 20 16 O 0.000000 17 O 2.295986 0.000000 18 C 3.617343 3.083434 0.000000 19 H 3.424036 2.507834 1.095543 0.000000 20 H 4.672267 4.072667 1.098894 1.748711 0.000000 21 C 3.083386 3.617276 1.558159 2.210971 2.183132 22 H 4.072634 4.672256 2.183133 2.909335 2.283789 23 H 2.507965 3.424076 2.210961 2.367002 2.909167 21 22 23 21 C 0.000000 22 H 1.098890 0.000000 23 H 1.095536 1.748720 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.109495 -0.704141 -0.726683 2 6 0 -2.109638 0.703615 -0.726933 3 6 0 -1.194212 1.364535 0.077961 4 6 0 -1.193768 -1.364516 0.078370 5 1 0 -2.649044 -1.244851 -1.501868 6 1 0 -2.649298 1.243931 -1.502319 7 1 0 -1.088835 2.444687 -0.012802 8 1 0 -1.088267 -2.444699 -0.011885 9 6 0 2.404456 0.000149 0.418534 10 6 0 0.758476 -0.694797 -0.970680 11 6 0 0.758548 0.694421 -0.971026 12 1 0 3.487770 0.000158 0.239541 13 1 0 0.506391 -1.344856 -1.791901 14 1 0 0.506127 1.344233 -1.792322 15 1 0 2.200894 0.000391 1.498171 16 8 0 1.815898 -1.147979 -0.185326 17 8 0 1.815829 1.148007 -0.185815 18 6 0 -0.792632 0.779377 1.416563 19 1 0 0.180675 1.183912 1.715294 20 1 0 -1.508010 1.142292 2.167625 21 6 0 -0.792547 -0.778782 1.416855 22 1 0 -1.508077 -1.141497 2.167863 23 1 0 0.180732 -1.183090 1.715960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100536 1.0126951 0.9486293 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5229013895 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\exo b3lyp TS try 2.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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668967 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.96D-13 1.01D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.93D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22882 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84200 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67571 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906353 0.509959 -0.043956 0.553329 0.367134 -0.051752 2 C 0.509959 4.906193 0.553414 -0.043944 -0.051746 0.367130 3 C -0.043956 0.553414 4.999258 -0.022705 0.006076 -0.052126 4 C 0.553329 -0.043944 -0.022705 4.999324 -0.052127 0.006076 5 H 0.367134 -0.051746 0.006076 -0.052127 0.624213 -0.007408 6 H -0.051752 0.367130 -0.052126 0.006076 -0.007408 0.624220 7 H 0.007379 -0.042415 0.361916 0.000137 -0.000145 -0.007994 8 H -0.042416 0.007379 0.000137 0.361914 -0.007993 -0.000145 9 C -0.000126 -0.000126 0.000261 0.000261 0.000000 0.000000 10 C -0.016927 -0.022832 -0.006322 0.109730 0.000631 -0.000074 11 C -0.022845 -0.016876 0.109669 -0.006326 -0.000074 0.000632 12 H 0.000006 0.000006 -0.000074 -0.000074 0.000000 0.000000 13 H -0.004216 0.002107 0.001042 -0.018653 0.000298 0.000020 14 H 0.002109 -0.004214 -0.018628 0.001041 0.000020 0.000298 15 H -0.000061 -0.000061 0.000713 0.000713 0.000000 0.000000 16 O 0.000581 0.000474 -0.000388 -0.010803 -0.000014 0.000001 17 O 0.000474 0.000579 -0.010798 -0.000389 0.000001 -0.000014 18 C -0.031228 -0.023527 0.374491 -0.033025 -0.000155 0.005698 19 H 0.001074 0.003493 -0.033807 0.001387 0.000017 -0.000199 20 H 0.001688 -0.005864 -0.039441 0.002385 -0.000001 -0.000050 21 C -0.023521 -0.031230 -0.033028 0.374474 0.005698 -0.000156 22 H -0.005869 0.001689 0.002383 -0.039439 -0.000050 -0.000001 23 H 0.003495 0.001073 0.001389 -0.033809 -0.000199 0.000017 7 8 9 10 11 12 1 C 0.007379 -0.042416 -0.000126 -0.016927 -0.022845 0.000006 2 C -0.042415 0.007379 -0.000126 -0.022832 -0.016876 0.000006 3 C 0.361916 0.000137 0.000261 -0.006322 0.109669 -0.000074 4 C 0.000137 0.361914 0.000261 0.109730 -0.006326 -0.000074 5 H -0.000145 -0.007993 0.000000 0.000631 -0.000074 0.000000 6 H -0.007994 -0.000145 0.000000 -0.000074 0.000632 0.000000 7 H 0.613630 -0.000004 -0.000038 0.001099 -0.008903 0.000000 8 H -0.000004 0.613631 -0.000038 -0.008911 0.001101 0.000000 9 C -0.000038 -0.000038 4.669087 -0.058172 -0.058168 0.366200 10 C 0.001099 -0.008911 -0.058172 4.923742 0.490186 0.003981 11 C -0.008903 0.001101 -0.058168 0.490186 4.923682 0.003980 12 H 0.000000 0.000000 0.366200 0.003981 0.003980 0.618341 13 H -0.000034 -0.000381 0.005648 0.381024 -0.042180 0.000082 14 H -0.000379 -0.000034 0.005649 -0.042182 0.381022 0.000082 15 H 0.000009 0.000009 0.360630 0.004883 0.004886 -0.072749 16 O -0.000011 0.000524 0.255647 0.230614 -0.039161 -0.035479 17 O 0.000524 -0.000011 0.255622 -0.039162 0.230644 -0.035477 18 C -0.051199 0.005215 -0.000445 -0.014414 -0.004113 0.000065 19 H -0.000666 -0.000156 -0.000290 0.000554 -0.010506 0.000259 20 H -0.000656 -0.000112 -0.000014 0.000341 0.002064 -0.000002 21 C 0.005215 -0.051196 -0.000444 -0.004134 -0.014425 0.000065 22 H -0.000112 -0.000656 -0.000014 0.002065 0.000341 -0.000002 23 H -0.000156 -0.000666 -0.000290 -0.010496 0.000554 0.000258 13 14 15 16 17 18 1 C -0.004216 0.002109 -0.000061 0.000581 0.000474 -0.031228 2 C 0.002107 -0.004214 -0.000061 0.000474 0.000579 -0.023527 3 C 0.001042 -0.018628 0.000713 -0.000388 -0.010798 0.374491 4 C -0.018653 0.001041 0.000713 -0.010803 -0.000389 -0.033025 5 H 0.000298 0.000020 0.000000 -0.000014 0.000001 -0.000155 6 H 0.000020 0.000298 0.000000 0.000001 -0.000014 0.005698 7 H -0.000034 -0.000379 0.000009 -0.000011 0.000524 -0.051199 8 H -0.000381 -0.000034 0.000009 0.000524 -0.000011 0.005215 9 C 0.005648 0.005649 0.360630 0.255647 0.255622 -0.000445 10 C 0.381024 -0.042182 0.004883 0.230614 -0.039162 -0.014414 11 C -0.042180 0.381022 0.004886 -0.039161 0.230644 -0.004113 12 H 0.000082 0.000082 -0.072749 -0.035479 -0.035477 0.000065 13 H 0.540742 -0.000192 -0.000394 -0.036735 0.002500 0.000286 14 H -0.000192 0.540703 -0.000393 0.002500 -0.036732 0.000461 15 H -0.000394 -0.000393 0.665397 -0.050904 -0.050903 0.000523 16 O -0.036735 0.002500 -0.050904 8.190622 -0.042474 0.000320 17 O 0.002500 -0.036732 -0.050903 -0.042474 8.190571 -0.004493 18 C 0.000286 0.000461 0.000523 0.000320 -0.004493 5.060541 19 H -0.000050 0.000522 -0.001800 0.000123 0.013075 0.352748 20 H 0.000003 -0.000059 0.000088 -0.000028 0.000029 0.375830 21 C 0.000463 0.000286 0.000522 -0.004491 0.000321 0.333676 22 H -0.000059 0.000003 0.000088 0.000029 -0.000028 -0.034061 23 H 0.000522 -0.000050 -0.001798 0.013068 0.000123 -0.027675 19 20 21 22 23 1 C 0.001074 0.001688 -0.023521 -0.005869 0.003495 2 C 0.003493 -0.005864 -0.031230 0.001689 0.001073 3 C -0.033807 -0.039441 -0.033028 0.002383 0.001389 4 C 0.001387 0.002385 0.374474 -0.039439 -0.033809 5 H 0.000017 -0.000001 0.005698 -0.000050 -0.000199 6 H -0.000199 -0.000050 -0.000156 -0.000001 0.000017 7 H -0.000666 -0.000656 0.005215 -0.000112 -0.000156 8 H -0.000156 -0.000112 -0.051196 -0.000656 -0.000666 9 C -0.000290 -0.000014 -0.000444 -0.000014 -0.000290 10 C 0.000554 0.000341 -0.004134 0.002065 -0.010496 11 C -0.010506 0.002064 -0.014425 0.000341 0.000554 12 H 0.000259 -0.000002 0.000065 -0.000002 0.000258 13 H -0.000050 0.000003 0.000463 -0.000059 0.000522 14 H 0.000522 -0.000059 0.000286 0.000003 -0.000050 15 H -0.001800 0.000088 0.000522 0.000088 -0.001798 16 O 0.000123 -0.000028 -0.004491 0.000029 0.013068 17 O 0.013075 0.000029 0.000321 -0.000028 0.000123 18 C 0.352748 0.375830 0.333676 -0.034061 -0.027675 19 H 0.605948 -0.042576 -0.027672 0.004406 -0.012410 20 H -0.042576 0.602110 -0.034065 -0.012450 0.004405 21 C -0.027672 -0.034065 5.060556 0.375825 0.352754 22 H 0.004406 -0.012450 0.375825 0.602103 -0.042570 23 H -0.012410 0.004405 0.352754 -0.042570 0.605938 Mulliken charges: 1 1 C -0.110663 2 C -0.110659 3 C -0.149475 4 C -0.149480 5 H 0.115825 6 H 0.115827 7 H 0.122804 8 H 0.122810 9 C 0.199161 10 C 0.074777 11 C 0.074816 12 H 0.150533 13 H 0.168157 14 H 0.168168 15 H 0.140603 16 O -0.474014 17 O -0.473982 18 C -0.285517 19 H 0.146526 20 H 0.146376 21 C -0.285492 22 H 0.146378 23 H 0.146521 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005162 2 C 0.005168 3 C -0.026671 4 C -0.026671 9 C 0.490298 10 C 0.242934 11 C 0.242984 16 O -0.474014 17 O -0.473982 18 C 0.007385 21 C 0.007407 APT charges: 1 1 C -0.099320 2 C -0.099063 3 C 0.123436 4 C 0.123604 5 H 0.001918 6 H 0.001906 7 H -0.027098 8 H -0.027094 9 C 0.788442 10 C 0.345700 11 C 0.345857 12 H -0.078392 13 H 0.008109 14 H 0.008139 15 H -0.070682 16 O -0.678404 17 O -0.678557 18 C 0.068950 19 H -0.021299 20 H -0.041904 21 C 0.068952 22 H -0.041898 23 H -0.021303 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097402 2 C -0.097157 3 C 0.096338 4 C 0.096510 9 C 0.639368 10 C 0.353809 11 C 0.353997 16 O -0.678404 17 O -0.678557 18 C 0.005747 21 C 0.005751 Electronic spatial extent (au): = 1462.9360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2919 Y= 0.0002 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0587 YY= -66.2586 ZZ= -61.0978 XY= 0.0007 XZ= 2.5914 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0007 XZ= 2.5914 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3441 YYY= -0.0022 ZZZ= -4.5868 XYY= -4.5873 XXY= 0.0033 XXZ= 2.3254 XZZ= 4.2952 YZZ= 0.0012 YYZ= -4.6289 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3991 YYYY= -454.0306 ZZZZ= -400.8075 XXXY= 0.0081 XXXZ= 25.2344 YYYX= -0.0004 YYYZ= 0.0007 ZZZX= -1.4107 ZZZY= -0.0049 XXYY= -270.3237 XXZZ= -230.4653 YYZZ= -137.0199 XXYZ= 0.0050 YYXZ= 2.4751 ZZXY= -0.0013 N-N= 6.505229013895D+02 E-N=-2.466014370400D+03 KE= 4.958562970445D+02 Exact polarizability: 121.195 0.003 96.577 6.400 0.001 86.091 Approx polarizability: 204.024 0.014 180.116 8.212 -0.003 127.239 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 --- -528.9537 -6.1623 -0.0008 -0.0008 -0.0008 2.3511 Low frequencies --- 12.7527 98.5145 123.2493 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5918303 5.1139803 9.0107735 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 -- -528.9536 98.5089 123.2450 Red. masses -- 6.9477 4.2688 2.4715 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4145 0.0098 10.0880 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 -0.08 0.09 -0.02 -0.02 0.00 -0.02 2 6 0.01 -0.06 -0.03 0.08 0.09 0.02 -0.02 0.00 -0.02 3 6 0.33 -0.08 -0.14 0.19 -0.06 0.01 -0.01 0.00 -0.03 4 6 0.33 0.08 -0.14 -0.19 -0.06 -0.01 -0.01 0.00 -0.03 5 1 -0.16 -0.01 0.14 -0.14 0.17 -0.03 -0.03 0.00 -0.01 6 1 -0.16 0.01 0.14 0.14 0.17 0.03 -0.03 0.00 -0.01 7 1 0.16 -0.06 -0.05 0.31 -0.06 0.07 -0.02 0.00 -0.03 8 1 0.16 0.06 -0.05 -0.31 -0.06 -0.07 -0.02 0.00 -0.03 9 6 -0.04 0.00 -0.01 0.00 0.18 0.00 0.18 0.00 -0.15 10 6 -0.28 -0.10 0.20 0.05 -0.06 0.06 0.00 0.00 0.02 11 6 -0.28 0.10 0.20 -0.05 -0.06 -0.06 0.00 0.00 0.02 12 1 -0.04 0.00 -0.01 0.00 0.18 0.00 0.11 0.00 -0.63 13 1 0.23 0.15 -0.19 0.07 -0.18 0.15 0.04 0.00 0.01 14 1 0.23 -0.15 -0.19 -0.07 -0.18 -0.15 0.04 0.00 0.01 15 1 -0.04 0.00 -0.01 0.00 0.30 0.00 0.67 0.00 -0.06 16 8 -0.03 0.02 -0.03 0.03 0.08 0.15 -0.09 -0.01 0.13 17 8 -0.03 -0.02 -0.03 -0.03 0.08 -0.15 -0.09 0.01 0.13 18 6 0.00 0.00 0.02 0.07 -0.15 0.02 0.03 0.00 -0.04 19 1 -0.03 -0.01 0.14 0.09 -0.24 0.08 0.04 -0.01 -0.08 20 1 -0.11 0.02 -0.10 0.07 -0.10 -0.02 0.06 0.01 -0.02 21 6 0.00 0.00 0.02 -0.07 -0.15 -0.02 0.03 0.00 -0.04 22 1 -0.11 -0.02 -0.11 -0.07 -0.10 0.02 0.05 -0.01 -0.02 23 1 -0.03 0.01 0.14 -0.09 -0.24 -0.08 0.04 0.01 -0.08 4 5 6 A A A Frequencies -- 135.1226 172.9586 199.8786 Red. masses -- 4.5113 4.0381 1.8502 Frc consts -- 0.0485 0.0712 0.0436 IR Inten -- 0.0264 0.4461 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.08 0.05 0.00 -0.06 0.02 -0.03 -0.02 2 6 -0.08 0.02 0.08 0.05 0.00 -0.06 -0.02 -0.03 0.02 3 6 -0.21 0.07 0.16 -0.04 0.00 0.06 0.00 -0.02 -0.01 4 6 0.21 0.07 -0.16 -0.04 0.00 0.06 0.00 -0.02 0.01 5 1 0.16 0.05 -0.15 0.15 0.00 -0.13 0.06 -0.02 -0.06 6 1 -0.16 0.05 0.15 0.15 0.00 -0.13 -0.06 -0.02 0.06 7 1 -0.28 0.08 0.22 -0.04 0.00 0.07 -0.03 -0.01 -0.02 8 1 0.28 0.08 -0.22 -0.04 0.00 0.07 0.03 -0.01 0.02 9 6 0.00 0.02 0.00 0.19 0.00 -0.15 0.00 0.00 0.00 10 6 -0.06 -0.07 0.09 -0.02 0.00 0.09 0.01 0.02 0.00 11 6 0.06 -0.07 -0.09 -0.02 0.00 0.09 -0.01 0.02 0.00 12 1 0.00 -0.06 0.00 0.17 0.00 -0.27 0.00 0.05 0.00 13 1 0.09 -0.09 0.06 -0.09 0.01 0.10 0.00 0.03 -0.01 14 1 -0.09 -0.09 -0.06 -0.09 -0.01 0.10 0.00 0.03 0.01 15 1 0.00 0.21 0.00 0.30 0.00 -0.13 0.00 -0.05 0.00 16 8 -0.08 -0.02 0.18 0.12 0.00 -0.09 0.04 0.01 -0.05 17 8 0.08 -0.02 -0.18 0.12 0.00 -0.09 -0.04 0.01 0.05 18 6 0.03 -0.01 0.05 -0.21 0.00 0.11 0.16 0.01 -0.05 19 1 0.10 -0.05 -0.13 -0.24 -0.02 0.23 0.31 -0.16 -0.31 20 1 0.20 -0.04 0.23 -0.30 0.01 0.02 0.42 0.21 0.10 21 6 -0.03 -0.01 -0.05 -0.21 0.00 0.11 -0.16 0.01 0.05 22 1 -0.20 -0.04 -0.23 -0.30 -0.01 0.02 -0.42 0.21 -0.10 23 1 -0.10 -0.05 0.13 -0.24 0.02 0.23 -0.31 -0.16 0.31 7 8 9 A A A Frequencies -- 244.3117 278.3901 369.6466 Red. masses -- 6.9596 4.5422 3.0235 Frc consts -- 0.2447 0.2074 0.2434 IR Inten -- 0.3916 0.2555 0.6290 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 3 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 4 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 5 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 6 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 7 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 8 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 9 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 10 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 11 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 12 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 13 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 14 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 15 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 16 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 17 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 18 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 19 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 20 1 -0.05 0.01 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 21 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 22 1 0.05 0.01 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 23 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 10 11 12 A A A Frequencies -- 507.8305 539.4904 592.9267 Red. masses -- 4.7182 4.0273 3.8954 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5671 0.8416 0.0388 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 -0.20 0.21 0.14 0.00 -0.03 0.06 0.16 2 6 -0.14 -0.04 0.20 -0.21 0.14 0.00 0.04 0.07 -0.16 3 6 0.11 -0.05 -0.02 -0.02 0.03 -0.14 -0.10 0.04 -0.01 4 6 -0.11 -0.05 0.02 0.02 0.03 0.14 0.11 0.03 0.01 5 1 0.31 0.03 -0.37 0.45 0.05 -0.11 -0.18 -0.04 0.33 6 1 -0.31 0.03 0.37 -0.45 0.05 0.11 0.18 -0.04 -0.33 7 1 -0.03 -0.03 -0.06 0.01 0.05 0.10 0.05 0.02 0.02 8 1 0.03 -0.03 0.06 -0.01 0.05 -0.10 -0.05 0.02 -0.02 9 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 10 6 0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 -0.18 11 6 -0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 12 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 1 0.13 -0.03 -0.12 -0.10 -0.05 0.11 0.23 0.04 -0.23 14 1 -0.13 -0.03 0.12 0.10 -0.05 -0.11 -0.24 0.04 0.23 15 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 16 8 -0.06 -0.03 0.06 0.01 -0.01 -0.01 -0.05 -0.03 0.06 17 8 0.06 -0.03 -0.06 -0.01 -0.01 0.01 0.05 -0.03 -0.06 18 6 0.02 0.11 0.05 -0.03 -0.15 -0.16 -0.01 -0.06 -0.05 19 1 -0.02 0.10 0.17 -0.08 -0.09 -0.12 0.05 -0.08 -0.25 20 1 -0.10 0.10 -0.06 -0.09 -0.09 -0.25 0.17 -0.03 0.11 21 6 -0.02 0.11 -0.05 0.03 -0.15 0.16 0.01 -0.06 0.04 22 1 0.10 0.10 0.06 0.09 -0.09 0.25 -0.17 -0.03 -0.11 23 1 0.02 0.10 -0.17 0.08 -0.09 0.12 -0.05 -0.08 0.25 13 14 15 A A A Frequencies -- 595.6485 707.4184 745.6974 Red. masses -- 5.4320 1.2354 5.6449 Frc consts -- 1.1355 0.3643 1.8494 IR Inten -- 0.8931 31.6178 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 2 6 0.14 0.03 0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 3 6 0.02 0.31 -0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 4 6 0.02 -0.31 -0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 5 1 0.03 0.21 0.07 0.31 0.03 -0.24 0.27 0.07 -0.22 6 1 0.03 -0.21 0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 7 1 0.04 0.30 -0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 8 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 9 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 10 6 -0.05 0.02 0.08 0.01 0.02 0.03 -0.09 0.02 -0.09 11 6 -0.05 -0.02 0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 12 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 13 1 -0.20 0.00 0.15 -0.26 -0.06 0.19 0.14 -0.22 0.04 14 1 -0.20 0.00 0.14 -0.26 0.06 0.19 0.14 0.22 0.04 15 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 16 8 -0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 17 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 18 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 19 1 -0.09 -0.04 0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 20 1 -0.14 -0.11 -0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 21 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 22 1 -0.14 0.11 -0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 23 1 -0.09 0.04 0.03 0.00 -0.02 -0.02 0.03 0.04 -0.07 16 17 18 A A A Frequencies -- 782.9351 811.9936 834.9582 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7150 0.0035 19.2611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.10 -0.04 0.02 -0.06 -0.01 0.00 2 6 -0.03 0.00 0.03 0.10 -0.04 -0.02 0.06 -0.01 0.00 3 6 -0.02 0.05 0.00 0.02 0.06 -0.01 0.02 0.02 -0.01 4 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 -0.02 0.02 0.01 5 1 0.22 0.09 -0.21 0.15 0.00 -0.17 0.14 0.04 -0.18 6 1 0.22 -0.09 -0.21 -0.15 0.00 0.17 -0.14 0.04 0.18 7 1 0.06 0.03 -0.08 -0.47 0.14 0.25 -0.17 0.05 0.10 8 1 0.06 -0.03 -0.08 0.47 0.14 -0.25 0.17 0.05 -0.10 9 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.03 0.00 10 6 -0.01 -0.02 0.00 0.08 0.07 0.02 -0.08 -0.06 -0.05 11 6 -0.01 0.02 0.00 -0.08 0.07 -0.02 0.08 -0.06 0.05 12 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.08 0.00 13 1 0.36 0.21 -0.32 -0.18 -0.05 0.21 0.36 0.21 -0.42 14 1 0.37 -0.21 -0.32 0.18 -0.05 -0.21 -0.36 0.21 0.42 15 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.06 0.00 16 8 0.01 -0.03 0.00 0.04 -0.05 0.03 0.00 0.01 0.01 17 8 0.01 0.03 0.00 -0.04 -0.05 -0.03 0.00 0.01 -0.01 18 6 -0.03 0.03 0.02 0.03 -0.02 -0.03 0.02 -0.01 -0.06 19 1 0.07 -0.09 -0.16 0.00 -0.04 0.10 -0.03 0.01 0.05 20 1 0.15 0.12 0.15 -0.06 -0.03 -0.11 -0.07 0.02 -0.15 21 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 -0.02 -0.01 0.06 22 1 0.15 -0.12 0.15 0.06 -0.03 0.11 0.07 0.01 0.15 23 1 0.07 0.09 -0.16 0.00 -0.04 -0.10 0.03 0.02 -0.05 19 20 21 A A A Frequencies -- 840.1824 855.6425 875.7957 Red. masses -- 2.2424 1.4325 3.2584 Frc consts -- 0.9326 0.6179 1.4725 IR Inten -- 0.0202 0.2020 20.3068 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.05 0.02 -0.01 -0.04 0.04 0.02 -0.03 2 6 0.05 -0.01 0.05 0.01 0.01 -0.04 -0.04 0.02 0.03 3 6 0.03 -0.08 0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 4 6 0.03 0.08 0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 5 1 0.03 -0.02 0.09 -0.26 0.01 0.15 -0.13 0.01 0.10 6 1 0.03 0.02 0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 7 1 0.01 -0.07 0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 8 1 0.01 0.07 0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 9 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 10 6 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.17 0.08 11 6 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 12 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 13 1 -0.04 -0.04 0.03 -0.18 -0.12 0.16 0.35 0.38 -0.20 14 1 -0.04 0.04 0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 17 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 18 6 -0.11 -0.14 -0.10 -0.04 0.06 0.08 -0.02 0.01 -0.01 19 1 0.08 -0.41 -0.35 0.13 -0.17 -0.17 -0.01 0.04 -0.05 20 1 0.21 0.15 0.06 0.22 0.31 0.21 0.00 0.03 0.00 21 6 -0.11 0.14 -0.10 -0.04 -0.06 0.08 0.02 0.01 0.01 22 1 0.21 -0.15 0.06 0.22 -0.31 0.21 0.00 0.03 0.00 23 1 0.08 0.41 -0.35 0.13 0.17 -0.17 0.01 0.04 0.05 22 23 24 A A A Frequencies -- 924.8135 948.4803 961.8779 Red. masses -- 2.2220 3.1703 1.2946 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6380 48.5505 1.5851 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 2 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 3 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 4 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 5 1 0.22 -0.24 0.07 -0.22 0.04 0.11 -0.25 -0.10 0.20 6 1 -0.22 -0.24 -0.07 0.22 0.04 -0.11 -0.24 0.09 0.19 7 1 0.05 0.11 -0.25 -0.05 -0.02 0.08 0.50 -0.07 -0.15 8 1 -0.05 0.11 0.25 0.06 -0.02 -0.08 0.50 0.07 -0.15 9 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 10 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 11 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 12 1 0.00 0.13 0.00 0.00 0.47 0.00 0.00 0.00 0.00 13 1 0.01 0.11 -0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 14 1 -0.01 0.11 0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 15 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 16 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 17 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 18 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 19 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 20 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 21 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 22 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.01 0.15 0.02 23 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 25 26 27 A A A Frequencies -- 962.4824 1006.9285 1012.1108 Red. masses -- 1.7850 5.4115 1.7602 Frc consts -- 0.9743 3.2327 1.0623 IR Inten -- 12.8713 19.5947 7.3856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.12 0.00 -0.01 -0.03 0.08 0.06 0.05 2 6 0.03 0.04 -0.12 0.00 0.00 -0.03 -0.08 0.06 -0.05 3 6 -0.01 -0.10 0.02 -0.02 0.03 0.04 0.05 -0.09 -0.04 4 6 0.01 -0.10 -0.02 -0.02 -0.03 0.04 -0.05 -0.09 0.04 5 1 0.51 0.13 -0.32 -0.09 -0.01 0.04 -0.15 -0.02 0.27 6 1 -0.52 0.13 0.33 -0.09 0.01 0.04 0.15 -0.02 -0.27 7 1 0.14 -0.12 0.00 0.23 -0.01 -0.03 -0.48 0.00 0.33 8 1 -0.13 -0.11 -0.01 0.23 0.01 -0.02 0.49 0.00 -0.33 9 6 0.00 0.03 0.00 0.27 0.00 0.27 0.00 -0.02 0.00 10 6 -0.01 0.02 0.01 -0.21 -0.06 -0.18 -0.02 -0.02 0.01 11 6 0.01 0.01 -0.01 -0.21 0.06 -0.18 0.02 -0.02 -0.01 12 1 0.00 0.06 0.00 0.27 0.00 0.26 0.00 -0.02 0.00 13 1 -0.07 0.04 0.01 -0.15 -0.24 -0.08 0.08 0.01 -0.05 14 1 0.07 0.04 -0.01 -0.15 0.24 -0.08 -0.08 0.01 0.05 15 1 0.00 0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 16 8 0.00 -0.02 0.00 0.05 -0.16 0.02 0.01 0.01 0.00 17 8 0.00 -0.02 0.00 0.05 0.16 0.02 -0.01 0.01 0.00 18 6 -0.02 0.04 0.06 0.01 -0.02 -0.01 0.02 0.03 0.08 19 1 0.02 0.06 -0.09 -0.02 0.04 0.00 0.04 0.01 0.05 20 1 0.06 0.07 0.12 -0.04 -0.12 0.00 0.01 0.05 0.06 21 6 0.02 0.04 -0.06 0.01 0.02 -0.01 -0.02 0.03 -0.08 22 1 -0.06 0.08 -0.12 -0.04 0.12 0.00 -0.01 0.05 -0.06 23 1 -0.02 0.06 0.09 -0.02 -0.04 0.00 -0.04 0.01 -0.05 28 29 30 A A A Frequencies -- 1022.2487 1053.6154 1071.0834 Red. masses -- 2.7677 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3800 IR Inten -- 5.1597 5.9490 97.2678 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 0.07 0.03 0.02 0.06 -0.01 -0.03 0.00 2 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 -0.01 0.03 0.00 3 6 -0.05 -0.13 0.02 -0.07 -0.04 0.05 0.03 0.00 -0.04 4 6 -0.05 0.13 0.02 0.07 -0.04 -0.05 0.03 0.00 -0.04 5 1 -0.03 0.07 0.21 0.00 0.01 0.08 0.05 -0.08 -0.01 6 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 0.05 0.08 -0.01 7 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 -0.14 0.03 0.08 8 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 -0.14 -0.03 0.08 9 6 0.03 0.00 0.03 0.00 0.02 0.00 0.12 0.00 0.13 10 6 -0.01 0.02 0.00 0.03 0.01 0.03 0.04 0.11 0.03 11 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 0.04 -0.11 0.03 12 1 0.03 0.00 0.03 0.00 -0.02 0.00 0.12 0.00 0.11 13 1 0.01 0.13 -0.09 0.06 0.00 0.03 -0.29 0.50 -0.16 14 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 -0.29 -0.50 -0.16 15 1 0.01 0.00 0.02 0.00 -0.05 0.00 0.09 0.00 0.11 16 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.08 0.00 -0.06 17 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 -0.08 0.00 -0.06 18 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 0.01 -0.01 0.02 19 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 0.03 -0.10 0.06 20 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 0.12 -0.05 21 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 0.01 0.01 0.02 22 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 -0.12 -0.05 23 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 0.03 0.10 0.06 31 32 33 A A A Frequencies -- 1095.2426 1111.4625 1158.0983 Red. masses -- 3.1510 1.7231 1.4830 Frc consts -- 2.2270 1.2541 1.1719 IR Inten -- 0.6334 0.6261 6.9877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 2 6 0.02 -0.01 0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 3 6 0.02 0.01 -0.02 0.04 0.00 0.06 0.00 0.00 0.00 4 6 -0.02 0.01 0.02 0.04 0.00 0.06 0.00 0.00 0.00 5 1 0.01 -0.01 -0.02 0.13 -0.47 0.10 -0.01 0.02 -0.01 6 1 -0.01 -0.01 0.02 0.13 0.47 0.10 -0.01 -0.02 -0.01 7 1 -0.04 0.03 0.01 0.10 0.03 0.31 0.02 0.00 0.02 8 1 0.04 0.03 -0.01 0.10 -0.03 0.31 0.02 0.00 0.02 9 6 0.00 0.12 0.00 -0.01 0.00 -0.01 -0.12 0.00 0.14 10 6 0.13 0.00 0.21 -0.01 -0.01 0.00 0.02 -0.01 0.01 11 6 -0.13 0.00 -0.21 -0.01 0.01 0.00 0.02 0.01 0.01 12 1 0.00 -0.16 0.00 -0.01 0.00 -0.01 -0.27 0.00 -0.65 13 1 0.59 0.12 -0.04 0.03 -0.03 0.00 0.02 -0.01 0.01 14 1 -0.58 0.12 0.04 0.03 0.03 0.00 0.02 0.01 0.01 15 1 0.00 -0.19 0.00 -0.01 0.00 -0.01 0.61 0.00 0.29 16 8 -0.10 -0.04 -0.10 0.01 0.00 0.00 0.02 -0.01 -0.05 17 8 0.10 -0.04 0.10 0.01 0.00 0.00 0.02 0.01 -0.05 18 6 -0.04 0.00 0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 19 1 0.01 -0.05 -0.09 -0.01 0.16 -0.12 -0.01 0.03 -0.02 20 1 0.05 0.01 0.08 -0.03 0.24 -0.11 0.01 -0.03 0.02 21 6 0.04 0.00 -0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 22 1 -0.05 0.01 -0.08 -0.03 -0.24 -0.11 0.01 0.03 0.02 23 1 -0.01 -0.05 0.09 -0.01 -0.16 -0.12 -0.01 -0.03 -0.02 34 35 36 A A A Frequencies -- 1184.5131 1184.7513 1206.1420 Red. masses -- 1.1413 1.1724 1.8395 Frc consts -- 0.9435 0.9695 1.5767 IR Inten -- 47.0669 0.1036 208.1162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.02 -0.03 0.02 0.00 -0.01 0.00 2 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.02 0.00 0.01 0.00 3 6 0.02 0.00 0.01 0.04 0.04 0.05 0.01 0.01 0.00 4 6 0.02 0.00 0.01 -0.04 0.04 -0.05 0.01 -0.01 0.00 5 1 -0.18 0.39 -0.16 0.16 -0.34 0.14 0.10 -0.23 0.09 6 1 -0.16 -0.36 -0.15 -0.17 -0.38 -0.15 0.10 0.23 0.09 7 1 0.17 0.02 0.34 0.30 0.05 0.47 -0.10 0.00 -0.18 8 1 0.20 -0.02 0.39 -0.29 0.05 -0.44 -0.10 0.00 -0.18 9 6 0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 0.06 10 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.06 -0.05 0.05 11 6 0.03 0.01 0.01 0.00 0.00 0.00 0.06 0.05 0.05 12 1 0.04 0.00 0.06 0.00 -0.02 0.00 0.09 0.00 0.09 13 1 0.00 -0.03 0.05 0.00 0.00 0.00 0.31 -0.31 0.18 14 1 0.00 0.03 0.05 0.00 0.01 0.01 0.31 0.31 0.18 15 1 -0.05 0.00 -0.01 0.00 0.02 0.00 -0.03 0.00 0.03 16 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 17 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 18 6 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.01 19 1 -0.06 0.28 -0.19 -0.02 0.07 -0.05 -0.02 0.01 -0.02 20 1 0.02 -0.03 0.05 0.00 0.10 -0.04 0.07 -0.27 0.20 21 6 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.02 0.00 -0.01 22 1 0.02 0.02 0.05 0.01 0.10 0.05 0.07 0.27 0.20 23 1 -0.06 -0.29 -0.19 0.01 0.05 0.03 -0.02 -0.01 -0.02 37 38 39 A A A Frequencies -- 1207.9852 1236.3023 1298.8935 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1274 3.1931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 0.02 0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.04 0.01 0.02 -0.02 0.00 0.01 5 1 0.00 -0.01 0.00 -0.05 0.14 -0.05 0.02 -0.02 0.00 6 1 0.00 -0.01 0.00 -0.05 -0.14 -0.05 -0.02 -0.02 0.00 7 1 0.01 0.00 0.01 0.10 -0.02 0.03 0.01 0.01 0.04 8 1 -0.01 0.00 -0.01 0.10 0.02 0.03 -0.01 0.01 -0.04 9 6 0.00 -0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.01 0.01 -0.01 0.03 0.01 -0.01 0.01 11 6 0.00 0.00 -0.01 0.01 0.01 0.03 -0.01 -0.01 -0.01 12 1 0.00 0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 13 1 0.02 -0.03 0.02 0.21 -0.15 0.07 -0.03 0.05 -0.02 14 1 -0.02 -0.03 -0.02 0.21 0.15 0.07 0.03 0.05 0.02 15 1 0.00 -0.70 0.00 0.02 0.00 0.02 0.00 -0.03 0.00 16 8 -0.02 0.01 0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 17 8 0.02 0.01 -0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 0.01 -0.02 19 1 0.00 -0.01 0.00 0.06 -0.22 0.21 -0.07 0.40 -0.14 20 1 0.00 0.01 0.00 -0.10 0.41 -0.33 0.04 -0.51 0.21 21 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 0.01 0.02 22 1 0.00 0.01 0.00 -0.10 -0.41 -0.33 -0.04 -0.51 -0.21 23 1 0.00 -0.01 0.00 0.06 0.22 0.21 0.07 0.40 0.14 40 41 42 A A A Frequencies -- 1307.2534 1318.6898 1371.3462 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0282 0.8599 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.05 -0.02 0.04 -0.02 2 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 0.02 0.04 0.02 3 6 0.00 0.00 0.00 0.05 -0.02 0.10 0.02 0.01 0.03 4 6 0.00 0.00 0.00 0.05 0.02 0.10 -0.02 0.01 -0.03 5 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 0.11 -0.24 0.09 6 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 -0.11 -0.24 -0.09 7 1 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.17 0.01 -0.28 8 1 0.00 0.00 0.00 -0.02 0.02 0.02 0.17 0.01 0.28 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 11 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 12 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 0.03 0.00 13 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 14 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 15 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 0.02 0.00 16 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 17 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.01 -0.01 0.12 -0.08 0.02 -0.08 0.06 19 1 0.01 -0.04 0.01 0.09 -0.42 0.34 -0.06 0.36 -0.27 20 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 -0.08 0.24 -0.19 21 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 -0.02 -0.08 -0.06 22 1 0.01 0.05 0.03 0.07 0.23 0.17 0.08 0.24 0.18 23 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 0.06 0.36 0.27 43 44 45 A A A Frequencies -- 1403.4338 1453.8152 1464.4752 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6842 IR Inten -- 2.7757 81.0216 4.2184 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.04 -0.06 0.03 0.00 0.00 0.00 2 6 -0.01 -0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 3 6 -0.04 0.04 -0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 4 6 0.04 0.04 0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 5 1 -0.20 0.39 -0.16 -0.05 0.07 0.00 0.00 -0.01 0.01 6 1 0.20 0.39 0.16 -0.05 -0.07 0.00 0.00 -0.01 -0.01 7 1 0.21 0.05 0.30 0.04 -0.03 0.27 -0.01 0.00 0.00 8 1 -0.21 0.05 -0.30 0.04 0.03 0.27 0.01 0.00 0.00 9 6 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 10 6 0.00 0.00 0.00 -0.07 0.21 -0.01 0.04 -0.03 0.03 11 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 12 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 13 1 0.01 0.00 -0.01 0.39 -0.15 0.17 -0.10 0.14 -0.05 14 1 -0.01 0.00 0.01 0.39 0.15 0.17 0.10 0.14 0.05 15 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 0.70 0.00 16 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 17 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 18 6 0.03 -0.05 0.09 -0.01 0.07 0.00 0.00 0.01 0.00 19 1 -0.01 0.24 -0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 20 1 -0.07 0.16 -0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 21 6 -0.03 -0.05 -0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 22 1 0.07 0.16 0.11 0.02 0.24 0.17 0.02 -0.02 0.01 23 1 0.01 0.24 0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 46 47 48 A A A Frequencies -- 1482.7940 1521.1311 1540.2699 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0687 1.3317 6.2178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.03 -0.02 0.01 -0.02 -0.02 0.06 -0.02 2 6 -0.02 0.11 -0.03 0.02 0.01 0.02 -0.02 -0.06 -0.02 3 6 0.09 0.00 0.12 -0.01 -0.01 -0.01 0.02 0.02 0.02 4 6 0.09 0.00 0.12 0.01 -0.01 0.01 0.02 -0.02 0.02 5 1 -0.20 0.23 -0.18 0.02 -0.06 0.01 0.03 -0.05 0.02 6 1 -0.20 -0.23 -0.18 -0.02 -0.06 -0.01 0.03 0.05 0.02 7 1 -0.30 0.00 -0.41 0.02 -0.01 0.02 0.00 0.02 -0.03 8 1 -0.30 0.00 -0.41 -0.02 -0.01 -0.02 0.00 -0.02 -0.03 9 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 10 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 11 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 12 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 -0.08 13 1 0.11 -0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 0.05 14 1 0.11 0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 0.05 15 1 0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.02 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 6 -0.01 -0.03 -0.01 0.01 0.04 0.04 -0.01 -0.04 -0.05 19 1 -0.01 0.09 -0.17 0.23 -0.26 -0.37 -0.23 0.26 0.34 20 1 -0.06 0.05 -0.10 -0.36 -0.25 -0.21 0.35 0.26 0.18 21 6 -0.01 0.03 -0.01 -0.01 0.04 -0.04 -0.01 0.04 -0.05 22 1 -0.06 -0.05 -0.10 0.36 -0.25 0.21 0.35 -0.26 0.18 23 1 -0.01 -0.09 -0.17 -0.23 -0.26 0.37 -0.23 -0.26 0.34 49 50 51 A A A Frequencies -- 1559.5601 1583.0280 1601.6593 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2847 1.6183 5.5122 IR Inten -- 8.0916 7.1359 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 -0.05 0.00 0.00 0.00 -0.15 0.12 -0.16 2 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 0.16 0.12 0.16 3 6 0.05 0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 4 6 0.05 -0.08 0.06 0.00 0.00 0.00 0.14 -0.08 0.17 5 1 0.15 -0.21 0.10 0.00 0.00 0.00 0.09 -0.45 0.04 6 1 0.15 0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 -0.04 7 1 0.06 0.09 0.02 0.00 0.00 0.00 0.14 -0.10 0.25 8 1 0.06 -0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 9 6 -0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 10 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 11 6 0.00 -0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.00 0.00 0.04 0.09 0.00 0.68 0.00 0.00 0.00 13 1 0.09 -0.06 0.14 0.00 0.00 0.01 -0.02 0.00 0.01 14 1 0.09 0.06 0.14 0.00 0.00 0.01 0.02 0.00 -0.01 15 1 0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 6 0.01 -0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 19 1 0.14 -0.07 -0.37 -0.03 0.04 0.03 -0.04 0.01 0.23 20 1 -0.28 -0.09 -0.22 0.04 0.03 0.03 0.11 0.06 0.09 21 6 0.01 0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 22 1 -0.28 0.09 -0.22 0.04 -0.03 0.03 -0.11 0.06 -0.09 23 1 0.14 0.07 -0.37 -0.03 -0.04 0.03 0.04 0.01 -0.23 52 53 54 A A A Frequencies -- 3017.3652 3020.9960 3036.2982 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5679 106.8188 72.4646 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.52 0.00 -0.12 -0.01 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 19 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 20 1 -0.46 0.22 0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 21 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 22 1 0.46 0.22 -0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 23 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 55 56 57 A A A Frequencies -- 3061.2315 3069.1599 3087.4341 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3349 7.6702 35.9455 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 8 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 9 6 -0.08 0.00 0.06 0.00 0.00 0.00 -0.01 0.00 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.83 0.00 -0.15 0.00 0.00 0.00 0.05 0.00 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.09 0.00 -0.50 0.00 0.00 0.00 0.02 0.00 -0.09 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 0.06 0.02 0.00 19 1 0.06 0.02 0.02 0.62 0.25 0.18 -0.60 -0.24 -0.18 20 1 0.00 0.00 0.00 0.07 -0.04 -0.08 -0.12 0.07 0.14 21 6 0.00 0.00 0.00 0.06 -0.02 0.01 0.06 -0.02 0.00 22 1 0.00 0.00 0.00 -0.06 -0.04 0.08 -0.12 -0.07 0.14 23 1 0.06 -0.02 0.02 -0.62 0.24 -0.18 -0.60 0.24 -0.18 58 59 60 A A A Frequencies -- 3153.4975 3159.2623 3171.8905 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9099 5.8045 49.5664 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 -0.03 2 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 5 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 6 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 7 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 8 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 20 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 23 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 3185.8104 3290.8774 3307.6186 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7643 0.0867 1.5907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 11 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 0.00 0.00 0.00 0.18 0.43 0.53 0.17 0.43 0.52 14 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.44 0.53 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 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 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.864161782.116991902.47251 X 0.99987 0.00000 0.01598 Y 0.00000 1.00000 0.00005 Z -0.01598 -0.00005 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91005 1.01270 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.6 (Joules/Mol) 121.69731 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.32 194.41 248.85 287.58 (Kelvin) 351.51 400.54 531.84 730.65 776.21 853.09 857.00 1017.82 1072.89 1126.47 1168.28 1201.32 1208.83 1231.08 1260.07 1330.60 1364.65 1383.93 1384.80 1448.74 1456.20 1470.79 1515.92 1541.05 1575.81 1599.14 1666.24 1704.25 1704.59 1735.37 1738.02 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.57 2216.10 2243.86 2277.62 2304.43 4341.31 4346.53 4368.55 4404.42 4415.83 4442.12 4537.17 4545.47 4563.64 4583.66 4734.83 4758.92 Zero-point correction= 0.193937 (Hartree/Particle) Thermal correction to Energy= 0.203258 Thermal correction to Enthalpy= 0.204202 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294732 Sum of electronic and thermal Energies= -500.285411 Sum of electronic and thermal Enthalpies= -500.284467 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.546 36.600 94.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.769 30.639 23.563 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 Vibration 7 0.679 1.713 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.431391D-73 -73.365129 -168.929452 Total V=0 0.691061D+16 15.839516 36.471834 Vib (Bot) 0.913342D-87 -87.039366 -200.415548 Vib (Bot) 1 0.208394D+01 0.318885 0.734259 Vib (Bot) 2 0.165688D+01 0.219291 0.504935 Vib (Bot) 3 0.150677D+01 0.178047 0.409969 Vib (Bot) 4 0.116404D+01 0.065966 0.151893 Vib (Bot) 5 0.997628D+00 -0.001031 -0.002374 Vib (Bot) 6 0.800996D+00 -0.096370 -0.221899 Vib (Bot) 7 0.691205D+00 -0.160393 -0.369318 Vib (Bot) 8 0.492641D+00 -0.307470 -0.707975 Vib (Bot) 9 0.321382D+00 -0.492979 -1.135126 Vib (Bot) 10 0.293817D+00 -0.531923 -1.224799 Vib (Bot) 11 0.253665D+00 -0.595739 -1.371739 Vib (Bot) 12 0.251806D+00 -0.598935 -1.379098 Vib (V=0) 0.146312D+03 2.165279 4.985738 Vib (V=0) 1 0.264308D+01 0.422111 0.971945 Vib (V=0) 2 0.223068D+01 0.348437 0.802305 Vib (V=0) 3 0.208756D+01 0.319640 0.735998 Vib (V=0) 4 0.176688D+01 0.247206 0.569214 Vib (V=0) 5 0.161591D+01 0.208418 0.479900 Vib (V=0) 6 0.144424D+01 0.159640 0.367585 Vib (V=0) 7 0.135309D+01 0.131327 0.302392 Vib (V=0) 8 0.120192D+01 0.079876 0.183922 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033399 0.076904 Vib (V=0) 11 0.106067D+01 0.025579 0.058897 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640705D+06 5.806658 13.370325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004807 0.000010578 -0.000002256 2 6 -0.000008438 -0.000012453 -0.000005191 3 6 0.000020525 -0.000006875 -0.000004421 4 6 0.000004201 0.000011018 0.000000131 5 1 0.000000432 0.000000643 -0.000001298 6 1 -0.000000209 -0.000001084 -0.000000612 7 1 -0.000004862 0.000000770 -0.000002381 8 1 -0.000000291 0.000000073 -0.000005236 9 6 -0.000044767 -0.000000841 -0.000039401 10 6 0.000009142 -0.000029247 0.000011043 11 6 -0.000014905 0.000031241 0.000018390 12 1 -0.000001093 -0.000000933 -0.000003357 13 1 -0.000000299 -0.000002049 0.000000951 14 1 0.000005695 0.000001843 -0.000004301 15 1 -0.000010181 0.000000034 -0.000004111 16 8 0.000011790 0.000051427 0.000017873 17 8 0.000016793 -0.000052048 0.000016319 18 6 -0.000006904 0.000005297 0.000014516 19 1 0.000007984 0.000004952 -0.000009965 20 1 0.000003541 -0.000001522 0.000000893 21 6 -0.000006696 -0.000006516 0.000009135 22 1 0.000003343 0.000001122 0.000001432 23 1 0.000010391 -0.000005429 -0.000008152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052048 RMS 0.000014581 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044448 RMS 0.000006110 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 --- -0.03191 0.00086 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41328 0.41739 0.43945 Eigenvectors required to have negative eigenvalues: R10 R7 D70 D72 D76 1 0.56552 0.56525 -0.16958 0.16957 0.14497 D79 D68 D66 R16 D7 1 -0.14494 -0.11839 0.11837 -0.11437 -0.11053 Angle between quadratic step and forces= 81.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027194 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.62036 0.00000 0.00000 -0.00007 -0.00007 2.62029 R3 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62030 0.00001 0.00000 -0.00001 -0.00001 2.62029 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 4.37613 -0.00001 0.00000 -0.00022 -0.00022 4.37591 R8 2.86313 0.00000 0.00000 0.00004 0.00004 2.86316 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 4.37515 -0.00001 0.00000 0.00073 0.00073 4.37588 R11 2.86317 0.00000 0.00000 -0.00001 -0.00001 2.86316 R12 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R13 2.07617 0.00000 0.00000 0.00002 0.00002 2.07618 R14 2.69195 -0.00004 0.00000 -0.00015 -0.00015 2.69179 R15 2.69198 -0.00004 0.00000 -0.00019 -0.00019 2.69179 R16 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R17 2.03576 0.00000 0.00000 -0.00001 -0.00001 2.03574 R18 2.63229 -0.00002 0.00000 -0.00008 -0.00008 2.63220 R19 2.03574 0.00000 0.00000 0.00001 0.00001 2.03574 R20 2.63218 -0.00001 0.00000 0.00002 0.00002 2.63220 R21 4.44353 0.00000 0.00000 -0.00237 -0.00237 4.44116 R22 4.44351 -0.00001 0.00000 -0.00236 -0.00236 4.44115 R23 2.07028 0.00000 0.00000 0.00001 0.00001 2.07028 R24 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R25 2.94449 0.00000 0.00000 0.00005 0.00004 2.94454 R26 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R27 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 A1 2.06737 0.00000 0.00000 0.00004 0.00004 2.06741 A2 2.09055 0.00000 0.00000 -0.00001 -0.00001 2.09053 A3 2.09940 0.00000 0.00000 -0.00002 -0.00002 2.09938 A4 2.06744 0.00000 0.00000 -0.00003 -0.00003 2.06741 A5 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A6 2.09937 0.00000 0.00000 0.00001 0.00001 2.09938 A7 2.08088 0.00000 0.00000 -0.00006 -0.00006 2.08081 A8 1.72727 0.00000 0.00000 0.00006 0.00006 1.72733 A9 2.09873 0.00000 0.00000 0.00004 0.00004 2.09878 A10 1.73925 0.00000 0.00000 -0.00001 -0.00001 1.73924 A11 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A12 1.63579 0.00000 0.00000 -0.00001 -0.00001 1.63578 A13 2.08084 0.00000 0.00000 -0.00003 -0.00003 2.08081 A14 1.72747 0.00000 0.00000 -0.00013 -0.00013 1.72734 A15 2.09863 0.00000 0.00000 0.00015 0.00015 2.09877 A16 1.73926 0.00000 0.00000 -0.00003 -0.00003 1.73924 A17 2.01639 0.00000 0.00000 0.00005 0.00005 2.01644 A18 1.63600 0.00000 0.00000 -0.00022 -0.00022 1.63579 A19 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A20 1.91616 0.00000 0.00000 -0.00001 -0.00001 1.91615 A21 1.91613 0.00000 0.00000 0.00002 0.00002 1.91615 A22 1.91792 0.00000 0.00000 -0.00003 -0.00003 1.91789 A23 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A24 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A25 1.86442 0.00000 0.00000 -0.00012 -0.00012 1.86430 A26 1.54434 0.00000 0.00000 -0.00020 -0.00020 1.54414 A27 1.86558 0.00001 0.00000 -0.00001 -0.00001 1.86557 A28 2.21837 0.00000 0.00000 0.00017 0.00017 2.21853 A29 1.90228 -0.00001 0.00000 0.00000 0.00000 1.90228 A30 1.99447 0.00000 0.00000 0.00005 0.00005 1.99452 A31 1.86420 0.00000 0.00000 0.00009 0.00009 1.86429 A32 1.54400 0.00000 0.00000 0.00013 0.00013 1.54413 A33 1.86553 0.00001 0.00000 0.00004 0.00004 1.86557 A34 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A35 1.90238 -0.00001 0.00000 -0.00010 -0.00010 1.90228 A36 1.99458 0.00000 0.00000 -0.00006 -0.00006 1.99452 A37 1.82351 0.00000 0.00000 0.00047 0.00047 1.82398 A38 1.82357 0.00000 0.00000 0.00042 0.00042 1.82398 A39 1.05486 0.00001 0.00000 0.00067 0.00067 1.05553 A40 1.86547 0.00000 0.00000 -0.00003 -0.00003 1.86544 A41 1.86545 0.00001 0.00000 -0.00001 -0.00001 1.86544 A42 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A43 1.87942 0.00000 0.00000 0.00004 0.00004 1.87947 A44 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A45 1.84424 0.00000 0.00000 0.00003 0.00003 1.84427 A46 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A47 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A48 2.15587 -0.00001 0.00000 -0.00019 -0.00019 2.15568 A49 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96752 A50 1.87939 0.00000 0.00000 0.00008 0.00008 1.87947 A51 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A52 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A53 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A54 1.84426 0.00000 0.00000 0.00001 0.00001 1.84427 A55 2.15582 -0.00001 0.00000 -0.00014 -0.00014 2.15568 D1 -0.00014 0.00000 0.00000 0.00013 0.00013 0.00000 D2 2.89997 0.00000 0.00000 0.00005 0.00005 2.90002 D3 -2.90011 0.00000 0.00000 0.00009 0.00009 -2.90002 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.99640 0.00000 0.00000 0.00010 0.00010 -2.99630 D6 -1.13882 0.00000 0.00000 -0.00002 -0.00002 -1.13883 D7 0.60125 0.00000 0.00000 -0.00032 -0.00032 0.60093 D8 -0.09769 0.00000 0.00000 0.00015 0.00015 -0.09754 D9 1.75989 0.00000 0.00000 0.00003 0.00003 1.75992 D10 -2.78323 0.00000 0.00000 -0.00027 -0.00027 -2.78350 D11 2.99623 0.00000 0.00000 0.00007 0.00007 2.99629 D12 1.13877 0.00000 0.00000 0.00006 0.00006 1.13883 D13 -0.60094 0.00000 0.00000 0.00002 0.00002 -0.60092 D14 0.09738 0.00000 0.00000 0.00015 0.00015 0.09753 D15 -1.76008 0.00000 0.00000 0.00014 0.00014 -1.75993 D16 2.78340 0.00000 0.00000 0.00010 0.00010 2.78350 D17 -0.98648 0.00000 0.00000 -0.00004 -0.00004 -0.98652 D18 1.25619 0.00000 0.00000 0.00003 0.00003 1.25622 D19 -3.02082 0.00001 0.00000 0.00002 0.00002 -3.02080 D20 -3.11377 0.00000 0.00000 0.00001 0.00001 -3.11376 D21 -0.87110 0.00000 0.00000 0.00008 0.00008 -0.87102 D22 1.13508 0.00001 0.00000 0.00007 0.00007 1.13514 D23 1.13273 0.00000 0.00000 0.00002 0.00002 1.13274 D24 -2.90779 0.00000 0.00000 0.00008 0.00008 -2.90771 D25 -0.90161 0.00001 0.00000 0.00007 0.00007 -0.90154 D26 2.75003 0.00000 0.00000 0.00000 0.00000 2.75003 D27 -1.53598 0.00000 0.00000 0.00000 0.00000 -1.53598 D28 0.56916 0.00000 0.00000 0.00004 0.00004 0.56920 D29 -0.83111 0.00000 0.00000 -0.00007 -0.00007 -0.83118 D30 1.16606 0.00000 0.00000 -0.00006 -0.00006 1.16600 D31 -3.01198 0.00000 0.00000 -0.00002 -0.00002 -3.01200 D32 0.95872 0.00000 0.00000 -0.00009 -0.00009 0.95864 D33 2.95589 0.00000 0.00000 -0.00008 -0.00008 2.95581 D34 -1.22215 0.00000 0.00000 -0.00004 -0.00004 -1.22219 D35 0.98653 0.00000 0.00000 -0.00001 -0.00001 0.98652 D36 -1.25612 0.00000 0.00000 -0.00009 -0.00009 -1.25621 D37 3.02088 0.00000 0.00000 -0.00008 -0.00008 3.02080 D38 3.11385 0.00000 0.00000 -0.00009 -0.00009 3.11376 D39 0.87119 0.00000 0.00000 -0.00017 -0.00017 0.87103 D40 -1.13499 -0.00001 0.00000 -0.00015 -0.00015 -1.13514 D41 -1.13265 0.00000 0.00000 -0.00009 -0.00009 -1.13274 D42 2.90789 0.00000 0.00000 -0.00017 -0.00017 2.90771 D43 0.90170 -0.00001 0.00000 -0.00016 -0.00016 0.90155 D44 -0.56958 0.00000 0.00000 0.00036 0.00036 -0.56921 D45 1.53556 0.00000 0.00000 0.00041 0.00041 1.53597 D46 -2.75045 0.00000 0.00000 0.00041 0.00041 -2.75004 D47 3.01202 0.00000 0.00000 -0.00002 -0.00002 3.01200 D48 -1.16603 0.00000 0.00000 0.00003 0.00003 -1.16600 D49 0.83115 0.00000 0.00000 0.00003 0.00003 0.83118 D50 1.22208 0.00000 0.00000 0.00011 0.00011 1.22219 D51 -2.95598 0.00000 0.00000 0.00016 0.00016 -2.95582 D52 -0.95880 0.00000 0.00000 0.00016 0.00016 -0.95864 D53 2.59491 0.00000 0.00000 -0.00039 -0.00039 2.59452 D54 -2.59497 0.00000 0.00000 0.00045 0.00045 -2.59452 D55 -1.57605 -0.00001 0.00000 -0.00041 -0.00041 -1.57646 D56 -0.48274 0.00000 0.00000 0.00042 0.00042 -0.48232 D57 0.48274 0.00000 0.00000 -0.00042 -0.00042 0.48232 D58 1.57605 0.00001 0.00000 0.00041 0.00041 1.57646 D59 -2.24024 0.00000 0.00000 -0.00068 -0.00068 -2.24092 D60 1.92787 0.00000 0.00000 -0.00067 -0.00067 1.92720 D61 -0.15773 0.00000 0.00000 -0.00066 -0.00066 -0.15839 D62 2.24017 0.00000 0.00000 0.00074 0.00074 2.24092 D63 -1.92798 0.00000 0.00000 0.00078 0.00078 -1.92720 D64 0.15765 0.00000 0.00000 0.00074 0.00074 0.15839 D65 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D66 -1.76555 0.00000 0.00000 -0.00023 -0.00023 -1.76578 D67 2.00969 0.00001 0.00000 0.00006 0.00006 2.00976 D68 1.76606 0.00000 0.00000 -0.00028 -0.00028 1.76579 D69 0.00053 0.00000 0.00000 -0.00053 -0.00053 0.00001 D70 -2.50741 0.00000 0.00000 -0.00023 -0.00023 -2.50764 D71 -2.00985 0.00000 0.00000 0.00009 0.00009 -2.00976 D72 2.50781 -0.00001 0.00000 -0.00016 -0.00016 2.50765 D73 -0.00014 0.00000 0.00000 0.00013 0.00013 0.00000 D74 -1.91048 0.00000 0.00000 0.00048 0.00048 -1.91001 D75 0.09860 0.00000 0.00000 0.00033 0.00033 0.09893 D76 2.69510 0.00000 0.00000 0.00069 0.00069 2.69579 D77 1.91047 0.00000 0.00000 -0.00047 -0.00047 1.91000 D78 -0.09838 0.00000 0.00000 -0.00054 -0.00054 -0.09892 D79 -2.69548 0.00001 0.00000 -0.00031 -0.00031 -2.69580 D80 1.26694 0.00000 0.00000 0.00083 0.00083 1.26778 D81 -0.45491 0.00000 0.00000 0.00048 0.00048 -0.45443 D82 -1.26669 0.00000 0.00000 -0.00108 -0.00108 -1.26777 D83 0.45507 0.00000 0.00000 -0.00064 -0.00064 0.45443 D84 -1.77089 0.00000 0.00000 -0.00036 -0.00036 -1.77125 D85 2.49260 0.00000 0.00000 -0.00037 -0.00037 2.49223 D86 0.42073 0.00000 0.00000 -0.00042 -0.00042 0.42031 D87 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00001 D88 -2.08886 0.00000 0.00000 -0.00031 -0.00031 -2.08917 D89 2.16034 -0.00001 0.00000 -0.00035 -0.00035 2.16000 D90 -2.15989 0.00001 0.00000 -0.00009 -0.00009 -2.15998 D91 2.03421 0.00000 0.00000 -0.00019 -0.00019 2.03402 D92 0.00023 0.00000 0.00000 -0.00022 -0.00022 0.00001 D93 2.08935 0.00000 0.00000 -0.00016 -0.00016 2.08919 D94 0.00026 0.00000 0.00000 -0.00025 -0.00025 0.00001 D95 -2.03372 0.00000 0.00000 -0.00029 -0.00029 -2.03400 D96 1.77055 0.00000 0.00000 0.00069 0.00069 1.77123 D97 -0.42109 0.00000 0.00000 0.00076 0.00076 -0.42032 D98 -2.49298 0.00000 0.00000 0.00074 0.00074 -2.49224 Item Value Threshold Converged? 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-0.00000913,-0.00000334,-0.00000112,-0.00000143,-0.00001039,0.00000543 ,0.00000815|||@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 9 minutes 23.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 19:59:17 2017.