Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10976. 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 14-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO \excersise2_TS_bernyTS_exo_opt_b3lyp_trial1.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; ------------------------------------------ excersise2_TS_bernyTS_exo_opt_b3lyp_trial1 ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.37137 1.31564 0.02209 C -0.37133 2.72199 0.02221 C -1.30067 3.37358 0.82575 C -1.6917 2.78915 2.15912 C -1.69166 1.24819 2.15902 C -1.30079 0.66398 0.8255 H 0.22326 0.77059 -0.70407 H 0.22334 3.26714 -0.70385 H -1.46016 4.44741 0.73289 H -0.97297 3.16085 2.91917 H -0.97282 0.87642 2.91891 H -1.46023 -0.40986 0.73252 H -2.68298 0.85828 2.46599 H -2.68307 3.17898 2.46602 C -4.75615 2.01882 1.08378 C -3.02308 1.31833 -0.27158 C -3.0231 2.71918 -0.27165 H -4.61315 2.01889 2.172 H -2.76299 0.60217 -1.0277 H -2.76292 3.43529 -1.02777 H -5.79811 2.0188 0.73688 O -4.09216 3.18382 0.52586 O -4.09216 0.85377 0.52599 Add virtual bond connecting atoms C16 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H18 and H13 Dist= 4.29D+00. Add virtual bond connecting atoms H18 and H14 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(1,6) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3906 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.1446 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.541 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1101 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1086 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5074 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1086 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.1443 calculate D2E/DX2 analytically ! ! R17 R(13,18) 2.2713 calculate D2E/DX2 analytically ! ! R18 R(14,18) 2.271 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0976 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0982 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4524 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4008 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0734 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.4124 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0734 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.4124 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9413 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.148 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.1551 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9421 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1476 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.1551 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1853 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.6873 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 95.6287 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 114.8035 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 97.2375 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 98.022 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8071 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.9291 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.908 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.5638 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.59 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.7655 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8064 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.564 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.5903 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.929 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.9081 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.7658 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.1824 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.6857 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 95.6367 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 114.8028 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 97.2421 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 98.022 calculate D2E/DX2 analytically ! ! A31 A(5,13,18) 122.9791 calculate D2E/DX2 analytically ! ! A32 A(4,14,18) 122.994 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 115.9003 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 108.7387 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 108.7396 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 108.2061 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 108.2065 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 106.6731 calculate D2E/DX2 analytically ! ! A39 A(6,16,17) 107.7699 calculate D2E/DX2 analytically ! ! A40 A(6,16,19) 87.8324 calculate D2E/DX2 analytically ! ! A41 A(6,16,23) 102.6311 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 131.8462 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 109.2042 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 111.2067 calculate D2E/DX2 analytically ! ! A45 A(3,17,16) 107.7642 calculate D2E/DX2 analytically ! ! A46 A(3,17,20) 87.834 calculate D2E/DX2 analytically ! ! A47 A(3,17,22) 102.6267 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 131.8485 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 109.2061 calculate D2E/DX2 analytically ! ! A50 A(20,17,22) 111.2071 calculate D2E/DX2 analytically ! ! A51 A(13,18,14) 61.448 calculate D2E/DX2 analytically ! ! A52 A(13,18,15) 103.8284 calculate D2E/DX2 analytically ! ! A53 A(14,18,15) 103.8348 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 107.4017 calculate D2E/DX2 analytically ! ! A55 A(15,23,16) 107.4018 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0017 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.16 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.1614 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0004 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -35.3069 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 169.2658 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 66.4608 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 154.6375 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.7898 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) -103.5948 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 35.3006 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -169.2577 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -66.4574 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -154.6418 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.8 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) 103.6002 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -33.6246 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 87.5638 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -157.5452 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 169.5627 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -69.2489 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 45.6422 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) 67.2259 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) -171.5857 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) -56.6947 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 58.2682 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -75.2788 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) 173.4675 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) -63.1854 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) 163.2675 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,22) 52.0138 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) -179.6058 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) 46.8472 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,22) -64.4065 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0077 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.2467 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -123.5512 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.2625 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0081 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.1939 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 123.5361 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -116.2095 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -0.0075 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,18) 98.6467 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,18) -26.5546 calculate D2E/DX2 analytically ! ! D46 D(10,4,14,18) -145.0931 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 33.6373 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -169.5638 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,16) -67.2248 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -87.5509 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 69.248 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,16) 171.587 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 157.5578 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -45.6434 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,16) 56.6956 calculate D2E/DX2 analytically ! ! D56 D(4,5,13,18) 26.5577 calculate D2E/DX2 analytically ! ! D57 D(6,5,13,18) -98.643 calculate D2E/DX2 analytically ! ! D58 D(11,5,13,18) 145.0968 calculate D2E/DX2 analytically ! ! D59 D(1,6,16,17) -58.2564 calculate D2E/DX2 analytically ! ! D60 D(1,6,16,19) 75.289 calculate D2E/DX2 analytically ! ! D61 D(1,6,16,23) -173.4579 calculate D2E/DX2 analytically ! ! D62 D(5,6,16,17) 63.1968 calculate D2E/DX2 analytically ! ! D63 D(5,6,16,19) -163.2578 calculate D2E/DX2 analytically ! ! D64 D(5,6,16,23) -52.0047 calculate D2E/DX2 analytically ! ! D65 D(12,6,16,17) 179.6175 calculate D2E/DX2 analytically ! ! D66 D(12,6,16,19) -46.8371 calculate D2E/DX2 analytically ! ! D67 D(12,6,16,23) 64.416 calculate D2E/DX2 analytically ! ! D68 D(5,13,18,14) -29.134 calculate D2E/DX2 analytically ! ! D69 D(5,13,18,15) 69.2855 calculate D2E/DX2 analytically ! ! D70 D(4,14,18,13) 29.1337 calculate D2E/DX2 analytically ! ! D71 D(4,14,18,15) -69.2751 calculate D2E/DX2 analytically ! ! D72 D(21,15,18,13) 148.2486 calculate D2E/DX2 analytically ! ! D73 D(21,15,18,14) -148.2587 calculate D2E/DX2 analytically ! ! D74 D(22,15,18,13) -89.6452 calculate D2E/DX2 analytically ! ! D75 D(22,15,18,14) -26.1525 calculate D2E/DX2 analytically ! ! D76 D(23,15,18,13) 26.1411 calculate D2E/DX2 analytically ! ! D77 D(23,15,18,14) 89.6339 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,17) 113.8354 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,17) -119.4993 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,17) -3.2773 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,16) -113.8346 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,16) 119.4992 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,16) 3.2775 calculate D2E/DX2 analytically ! ! D84 D(6,16,17,3) -0.0068 calculate D2E/DX2 analytically ! ! D85 D(6,16,17,20) 103.5059 calculate D2E/DX2 analytically ! ! D86 D(6,16,17,22) -110.7804 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,3) -103.5216 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) -0.009 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,22) 145.7048 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,3) 110.7739 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,20) -145.7134 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) 0.0003 calculate D2E/DX2 analytically ! ! D93 D(6,16,23,15) 112.086 calculate D2E/DX2 analytically ! ! D94 D(17,16,23,15) -2.0719 calculate D2E/DX2 analytically ! ! D95 D(19,16,23,15) -155.3133 calculate D2E/DX2 analytically ! ! D96 D(3,17,22,15) -112.0787 calculate D2E/DX2 analytically ! ! D97 D(16,17,22,15) 2.0713 calculate D2E/DX2 analytically ! ! D98 D(20,17,22,15) 155.3205 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371373 1.315645 0.022086 2 6 0 -0.371335 2.721994 0.022210 3 6 0 -1.300671 3.373577 0.825753 4 6 0 -1.691698 2.789155 2.159125 5 6 0 -1.691665 1.248191 2.159021 6 6 0 -1.300787 0.663978 0.825502 7 1 0 0.223262 0.770594 -0.704070 8 1 0 0.223338 3.267136 -0.703851 9 1 0 -1.460164 4.447407 0.732893 10 1 0 -0.972973 3.160853 2.919170 11 1 0 -0.972818 0.876417 2.918912 12 1 0 -1.460231 -0.409856 0.732525 13 1 0 -2.682979 0.858278 2.465989 14 1 0 -2.683071 3.178980 2.466017 15 6 0 -4.756151 2.018821 1.083781 16 6 0 -3.023084 1.318331 -0.271576 17 6 0 -3.023105 2.719177 -0.271646 18 1 0 -4.613153 2.018892 2.171998 19 1 0 -2.762986 0.602175 -1.027700 20 1 0 -2.762922 3.435289 -1.027766 21 1 0 -5.798110 2.018805 0.736880 22 8 0 -4.092157 3.183823 0.525861 23 8 0 -4.092159 0.853767 0.525995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406349 0.000000 3 C 2.396781 1.390650 0.000000 4 C 2.912289 2.512822 1.507426 0.000000 5 C 2.512810 2.912272 2.539241 1.540964 0.000000 6 C 1.390668 2.396787 2.709599 2.539240 1.507436 7 H 1.085345 2.165407 3.382048 3.992436 3.477403 8 H 2.165406 1.085347 2.161855 3.477421 3.992419 9 H 3.390965 2.160479 1.089574 2.199442 3.510330 10 H 3.487092 2.991144 2.129562 1.110132 2.180051 11 H 2.991030 3.486950 3.274845 2.180053 1.110131 12 H 2.160484 3.390977 3.787944 3.510333 2.199448 13 H 3.394903 3.845672 3.305734 2.192051 1.108587 14 H 3.845616 3.394871 2.153918 1.108588 2.192049 15 C 4.565953 4.565961 3.720522 3.337761 3.337827 16 C 2.667924 3.014690 2.897391 3.137550 2.772255 17 C 3.014608 2.668004 2.144599 2.772398 3.137622 18 H 4.807221 4.807178 3.823622 3.021319 3.021463 19 H 2.707564 3.363917 3.640649 4.010785 3.423486 20 H 3.363716 2.707569 2.361677 3.423636 4.010810 21 H 5.518590 5.518615 4.697900 4.413484 4.413527 22 O 4.193818 3.783050 2.813954 2.930105 3.489448 23 O 3.783055 4.193877 3.772493 3.489277 2.929969 6 7 8 9 10 6 C 0.000000 7 H 2.161870 0.000000 8 H 3.382056 2.496542 0.000000 9 H 3.787917 4.291589 2.508276 0.000000 10 H 3.274949 4.502464 3.816901 2.583096 0.000000 11 H 2.129568 3.816779 4.502303 4.215229 2.284436 12 H 1.089581 2.508269 4.291602 4.857263 4.215305 13 H 2.153928 4.301534 4.929214 4.169022 2.903678 14 H 3.305637 4.929152 4.301516 2.471463 1.769212 15 C 3.720463 5.435902 5.435919 4.109098 4.357215 16 C 2.144310 3.320515 3.811030 3.639065 4.216480 17 C 2.897232 3.810887 3.320609 2.537452 3.818301 18 H 3.823691 5.763759 5.763702 4.232026 3.887577 19 H 2.361399 3.008450 4.015597 4.425251 5.032769 20 H 3.640413 4.015304 3.008478 2.412775 4.342526 21 H 4.697800 6.315954 6.316000 4.971509 5.417436 22 O 3.772420 5.095021 4.488053 2.926926 3.931636 23 O 2.813802 4.488076 5.095133 4.459199 4.558427 11 12 13 14 15 11 H 0.000000 12 H 2.583091 0.000000 13 H 1.769214 2.471472 0.000000 14 H 2.903769 4.168942 2.320702 0.000000 15 C 4.357339 4.109129 2.748709 2.748492 0.000000 16 C 3.818127 2.537195 2.796709 3.327467 2.308939 17 C 4.216527 3.638926 3.327653 2.796755 2.308924 18 H 3.887823 4.232235 2.271349 2.271006 1.097572 19 H 4.342310 2.412420 3.503977 4.341931 3.230781 20 H 5.032749 4.425016 4.342085 3.504082 3.230785 21 H 5.417542 4.971479 3.747090 3.746917 1.098189 22 O 4.558628 4.459179 3.340365 2.397864 1.452375 23 O 3.931520 2.926849 2.397788 3.340034 1.452364 16 17 18 19 20 16 C 0.000000 17 C 1.400846 0.000000 18 H 2.998359 2.998341 0.000000 19 H 1.073431 2.262958 3.958317 0.000000 20 H 2.262967 1.073419 3.958286 2.833114 0.000000 21 H 3.034537 3.034518 1.861098 3.785837 3.785864 22 O 2.293226 1.412369 2.082851 3.293198 2.060063 23 O 1.412395 2.293221 2.082853 2.060089 3.293220 21 22 23 21 H 0.000000 22 O 2.076553 0.000000 23 O 2.076549 2.330056 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 -2.023463 0.703122 -0.702565 2 6 0 -2.023501 -0.703227 -0.702441 3 6 0 -1.094165 -1.354810 0.101102 4 6 0 -0.703138 -0.770388 1.434474 5 6 0 -0.703171 0.770576 1.434370 6 6 0 -1.094049 1.354789 0.100851 7 1 0 -2.618097 1.248173 -1.428721 8 1 0 -2.618173 -1.248369 -1.428502 9 1 0 -0.934672 -2.428640 0.008242 10 1 0 -1.421863 -1.142086 2.194519 11 1 0 -1.422018 1.142350 2.194261 12 1 0 -0.934605 2.428623 0.007874 13 1 0 0.288143 1.160489 1.741338 14 1 0 0.288235 -1.160213 1.741366 15 6 0 2.361315 -0.000054 0.359130 16 6 0 0.628248 0.700436 -0.996227 17 6 0 0.628269 -0.700410 -0.996297 18 1 0 2.218317 -0.000125 1.447347 19 1 0 0.368150 1.416592 -1.752351 20 1 0 0.368086 -1.416522 -1.752417 21 1 0 3.403274 -0.000038 0.012229 22 8 0 1.697321 -1.165056 -0.198790 23 8 0 1.697323 1.165000 -0.198656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000508 1.0978118 1.0231912 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 660.4929053378 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= 8.06D-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) = -500.481863825 A.U. after 15 cycles NFock= 15 Conv=0.33D-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= 1.20D-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 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.80D-07 6.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-10 2.39D-06. 61 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-13 6.33D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.78D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 393 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 -- -19.17043 -19.17043 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16680 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44292 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37217 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27943 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00074 0.01774 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14452 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24293 0.25297 Alpha virt. eigenvalues -- 0.30959 0.31385 0.32789 0.35849 0.43746 Alpha virt. eigenvalues -- 0.47155 0.47589 0.49325 0.51331 0.52268 Alpha virt. eigenvalues -- 0.54236 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63676 0.64622 0.67781 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72265 0.74506 0.77136 Alpha virt. eigenvalues -- 0.77858 0.80106 0.80765 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85166 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89390 0.89602 0.91401 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01480 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09770 1.09868 1.12962 1.18740 Alpha virt. eigenvalues -- 1.18867 1.22330 1.23676 1.28180 1.29235 Alpha virt. eigenvalues -- 1.37841 1.37966 1.42826 1.44451 1.45102 Alpha virt. eigenvalues -- 1.48257 1.50278 1.51875 1.53106 1.62212 Alpha virt. eigenvalues -- 1.64714 1.66553 1.71389 1.73665 1.77198 Alpha virt. eigenvalues -- 1.77559 1.79563 1.85593 1.86275 1.89939 Alpha virt. eigenvalues -- 1.91562 1.93144 1.96923 1.98782 1.99396 Alpha virt. eigenvalues -- 2.00538 2.02755 2.03241 2.05747 2.10418 Alpha virt. eigenvalues -- 2.12865 2.15877 2.16381 2.21805 2.24012 Alpha virt. eigenvalues -- 2.25827 2.27021 2.30436 2.31428 2.32076 Alpha virt. eigenvalues -- 2.38541 2.40980 2.41150 2.44512 2.45770 Alpha virt. eigenvalues -- 2.48410 2.52544 2.54766 2.59563 2.62920 Alpha virt. eigenvalues -- 2.67329 2.69129 2.69857 2.70415 2.73701 Alpha virt. eigenvalues -- 2.75653 2.83401 2.84920 2.85996 2.94538 Alpha virt. eigenvalues -- 3.11853 3.14235 4.01455 4.14536 4.14962 Alpha virt. eigenvalues -- 4.25173 4.27633 4.37384 4.41238 4.46801 Alpha virt. eigenvalues -- 4.51209 4.67790 4.94104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926775 0.551155 -0.044502 -0.030722 -0.021558 0.511340 2 C 0.551155 4.926672 0.511384 -0.021563 -0.030720 -0.044493 3 C -0.044502 0.511384 5.029695 0.375301 -0.035374 -0.023850 4 C -0.030722 -0.021563 0.375301 5.061512 0.339167 -0.035372 5 C -0.021558 -0.030720 -0.035374 0.339167 5.061517 0.375291 6 C 0.511340 -0.044493 -0.023850 -0.035372 0.375291 5.029764 7 H 0.368705 -0.050670 0.006254 -0.000187 0.005456 -0.053712 8 H -0.050674 0.368703 -0.053711 0.005456 -0.000188 0.006254 9 H 0.007153 -0.041431 0.363142 -0.050001 0.005445 0.000206 10 H 0.002114 -0.006115 -0.038349 0.372529 -0.032926 0.002050 11 H -0.006116 0.002115 0.002048 -0.032924 0.372526 -0.038348 12 H -0.041430 0.007152 0.000206 0.005445 -0.049998 0.363140 13 H 0.003919 0.000943 0.001753 -0.030479 0.352026 -0.034001 14 H 0.000943 0.003918 -0.034002 0.352020 -0.030481 0.001752 15 C -0.000148 -0.000148 0.000315 -0.000420 -0.000419 0.000315 16 C -0.034462 -0.032991 -0.011949 -0.018634 -0.009663 0.159164 17 C -0.033007 -0.034432 0.159133 -0.009645 -0.018641 -0.011953 18 H -0.000070 -0.000070 0.000908 0.000555 0.000554 0.000909 19 H -0.006345 0.002519 0.001796 0.000292 0.001369 -0.031341 20 H 0.002521 -0.006342 -0.031317 0.001367 0.000292 0.001796 21 H 0.000013 0.000013 -0.000132 0.000098 0.000098 -0.000132 22 O 0.000993 0.001071 -0.021078 -0.007165 0.001088 -0.000631 23 O 0.001073 0.000993 -0.000631 0.001088 -0.007167 -0.021080 7 8 9 10 11 12 1 C 0.368705 -0.050674 0.007153 0.002114 -0.006116 -0.041430 2 C -0.050670 0.368703 -0.041431 -0.006115 0.002115 0.007152 3 C 0.006254 -0.053711 0.363142 -0.038349 0.002048 0.000206 4 C -0.000187 0.005456 -0.050001 0.372529 -0.032924 0.005445 5 C 0.005456 -0.000188 0.005445 -0.032926 0.372526 -0.049998 6 C -0.053712 0.006254 0.000206 0.002050 -0.038348 0.363140 7 H 0.622234 -0.007450 -0.000136 0.000006 -0.000043 -0.007465 8 H -0.007450 0.622237 -0.007465 -0.000043 0.000006 -0.000136 9 H -0.000136 -0.007465 0.610283 -0.000810 -0.000125 -0.000004 10 H 0.000006 -0.000043 -0.000810 0.604327 -0.013181 -0.000125 11 H -0.000043 0.000006 -0.000125 -0.013181 0.604327 -0.000810 12 H -0.007465 -0.000136 -0.000004 -0.000125 -0.000810 0.610290 13 H -0.000192 0.000016 -0.000175 0.004662 -0.040771 -0.000703 14 H 0.000016 -0.000192 -0.000703 -0.040774 0.004663 -0.000175 15 C 0.000000 0.000000 -0.000094 -0.000022 -0.000022 -0.000094 16 C 0.001183 -0.000002 0.001869 0.000377 0.002675 -0.014290 17 C -0.000002 0.001183 -0.014280 0.002674 0.000377 0.001871 18 H 0.000000 0.000000 0.000011 0.000046 0.000046 0.000011 19 H 0.000553 0.000003 -0.000049 0.000006 -0.000098 -0.001372 20 H 0.000003 0.000552 -0.001370 -0.000098 0.000006 -0.000049 21 H 0.000000 0.000000 0.000001 -0.000002 -0.000002 0.000001 22 O 0.000002 -0.000032 0.001401 0.000097 -0.000035 -0.000023 23 O -0.000032 0.000002 -0.000023 -0.000035 0.000097 0.001401 13 14 15 16 17 18 1 C 0.003919 0.000943 -0.000148 -0.034462 -0.033007 -0.000070 2 C 0.000943 0.003918 -0.000148 -0.032991 -0.034432 -0.000070 3 C 0.001753 -0.034002 0.000315 -0.011949 0.159133 0.000908 4 C -0.030479 0.352020 -0.000420 -0.018634 -0.009645 0.000555 5 C 0.352026 -0.030481 -0.000419 -0.009663 -0.018641 0.000554 6 C -0.034001 0.001752 0.000315 0.159164 -0.011953 0.000909 7 H -0.000192 0.000016 0.000000 0.001183 -0.000002 0.000000 8 H 0.000016 -0.000192 0.000000 -0.000002 0.001183 0.000000 9 H -0.000175 -0.000703 -0.000094 0.001869 -0.014280 0.000011 10 H 0.004662 -0.040774 -0.000022 0.000377 0.002674 0.000046 11 H -0.040771 0.004663 -0.000022 0.002675 0.000377 0.000046 12 H -0.000703 -0.000175 -0.000094 -0.014290 0.001871 0.000011 13 H 0.608689 -0.014024 -0.000779 -0.012447 0.001400 -0.001631 14 H -0.014024 0.608712 -0.000780 0.001400 -0.012450 -0.001632 15 C -0.000779 -0.000780 4.680547 -0.052128 -0.052126 0.357227 16 C -0.012447 0.001400 -0.052128 4.956491 0.452964 0.005197 17 C 0.001400 -0.012450 -0.052126 0.452964 4.956462 0.005198 18 H -0.001631 -0.001632 0.357227 0.005197 0.005198 0.641505 19 H 0.000686 -0.000069 0.005572 0.382446 -0.039910 -0.000368 20 H -0.000069 0.000686 0.005572 -0.039912 0.382442 -0.000368 21 H 0.000316 0.000316 0.364828 0.003054 0.003054 -0.062045 22 O -0.000047 0.016352 0.246434 -0.032246 0.209173 -0.047738 23 O 0.016352 -0.000047 0.246441 0.209162 -0.032244 -0.047737 19 20 21 22 23 1 C -0.006345 0.002521 0.000013 0.000993 0.001073 2 C 0.002519 -0.006342 0.000013 0.001071 0.000993 3 C 0.001796 -0.031317 -0.000132 -0.021078 -0.000631 4 C 0.000292 0.001367 0.000098 -0.007165 0.001088 5 C 0.001369 0.000292 0.000098 0.001088 -0.007167 6 C -0.031341 0.001796 -0.000132 -0.000631 -0.021080 7 H 0.000553 0.000003 0.000000 0.000002 -0.000032 8 H 0.000003 0.000552 0.000000 -0.000032 0.000002 9 H -0.000049 -0.001370 0.000001 0.001401 -0.000023 10 H 0.000006 -0.000098 -0.000002 0.000097 -0.000035 11 H -0.000098 0.000006 -0.000002 -0.000035 0.000097 12 H -0.001372 -0.000049 0.000001 -0.000023 0.001401 13 H 0.000686 -0.000069 0.000316 -0.000047 0.016352 14 H -0.000069 0.000686 0.000316 0.016352 -0.000047 15 C 0.005572 0.005572 0.364828 0.246434 0.246441 16 C 0.382446 -0.039912 0.003054 -0.032246 0.209162 17 C -0.039910 0.382442 0.003054 0.209173 -0.032244 18 H -0.000368 -0.000368 -0.062045 -0.047738 -0.047737 19 H 0.551276 -0.001043 0.000111 0.002415 -0.037956 20 H -0.001043 0.551256 0.000111 -0.037956 0.002415 21 H 0.000111 0.000111 0.610367 -0.037523 -0.037524 22 O 0.002415 -0.037956 -0.037523 8.238483 -0.040235 23 O -0.037956 0.002415 -0.037524 -0.040235 8.238505 Mulliken charges: 1 1 C -0.107670 2 C -0.107665 3 C -0.157040 4 C -0.277714 5 C -0.277693 6 C -0.157067 7 H 0.115479 8 H 0.115482 9 H 0.127155 10 H 0.143592 11 H 0.143589 12 H 0.127156 13 H 0.144555 14 H 0.144550 15 C 0.199927 16 C 0.082742 17 C 0.082759 18 H 0.149490 19 H 0.169506 20 H 0.169503 21 H 0.154981 22 O -0.492802 23 O -0.492816 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007809 2 C 0.007817 3 C -0.029885 4 C 0.010427 5 C 0.010451 6 C -0.029911 15 C 0.504399 16 C 0.252248 17 C 0.252262 22 O -0.492802 23 O -0.492816 APT charges: 1 1 C -0.484306 2 C -0.484268 3 C -0.592943 4 C -0.861230 5 C -0.861236 6 C -0.592969 7 H 0.584562 8 H 0.584571 9 H 0.460184 10 H 0.546143 11 H 0.546135 12 H 0.460193 13 H 0.334970 14 H 0.334941 15 C -0.539839 16 C -0.365232 17 C -0.365227 18 H 0.319913 19 H 0.517992 20 H 0.518001 21 H 0.630608 22 O -0.345463 23 O -0.345499 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100256 2 C 0.100303 3 C -0.132759 4 C 0.019854 5 C 0.019870 6 C -0.132776 15 C 0.410682 16 C 0.152760 17 C 0.152774 22 O -0.345463 23 O -0.345499 Electronic spatial extent (au): = 1390.8406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3103 Y= -0.0001 Z= -0.2099 Tot= 0.3746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8583 YY= -66.1591 ZZ= -61.7278 XY= 0.0001 XZ= 2.6009 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2766 YY= -1.5774 ZZ= 2.8540 XY= 0.0001 XZ= 2.6009 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8772 YYY= 0.0000 ZZZ= -2.9514 XYY= -5.2676 XXY= -0.0016 XXZ= 1.4963 XZZ= 3.9435 YZZ= -0.0004 YYZ= -5.0914 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5964 YYYY= -454.7176 ZZZZ= -407.1468 XXXY= 0.0008 XXXZ= 19.5298 YYYX= 0.0014 YYYZ= -0.0008 ZZZX= -0.3718 ZZZY= 0.0011 XXYY= -253.5501 XXZZ= -216.4310 YYZZ= -137.9497 XXYZ= 0.0005 YYXZ= 3.5034 ZZXY= -0.0005 N-N= 6.604929053378D+02 E-N=-2.486039810024D+03 KE= 4.958095064145D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.528 -0.003 175.141 1.190 -0.006 128.423 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 0.018760245 0.018695439 0.000420656 2 6 0.018758936 -0.018701899 0.000414173 3 6 -0.019820048 -0.001085868 -0.007029121 4 6 -0.000885555 0.008980472 0.012542766 5 6 -0.000882067 -0.008984795 0.012543138 6 6 -0.019812982 0.001088473 -0.007024339 7 1 -0.000349825 -0.000822460 -0.002242272 8 1 -0.000351528 0.000822677 -0.002241794 9 1 0.004473229 0.000261964 0.000205896 10 1 -0.004652766 -0.001709299 -0.004545303 11 1 -0.004652482 0.001710059 -0.004545698 12 1 0.004472697 -0.000257953 0.000206605 13 1 0.008479538 0.000239286 -0.003091815 14 1 0.008480632 -0.000236035 -0.003090877 15 6 0.021051293 -0.000000568 -0.021544835 16 6 -0.001335042 -0.021248724 0.022366959 17 6 -0.001341699 0.021244276 0.022374402 18 1 -0.007456387 -0.000000911 -0.001848601 19 1 -0.003594787 0.005366437 -0.009563384 20 1 -0.003583648 -0.005360929 -0.009563851 21 1 -0.000674348 0.000000678 0.008315220 22 8 -0.007544633 -0.017452029 -0.001526196 23 8 -0.007538771 0.017451707 -0.001531727 ------------------------------------------------------------------- Cartesian Forces: Max 0.022374402 RMS 0.010079405 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015331616 RMS 0.003645298 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 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08243 0.08437 0.08848 0.09478 0.11214 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16233 Eigenvalues --- 0.16925 0.18887 0.23094 0.23916 0.25540 Eigenvalues --- 0.26083 0.27580 0.28274 0.29850 0.30385 Eigenvalues --- 0.31018 0.32082 0.33256 0.33973 0.35164 Eigenvalues --- 0.35183 0.36042 0.36146 0.38803 0.38926 Eigenvalues --- 0.40717 0.40996 0.43346 Eigenvectors required to have negative eigenvalues: R16 R8 D89 D91 D95 1 0.55210 0.55204 0.18645 -0.18640 -0.13884 D98 R23 D87 D85 D8 1 0.13879 -0.13838 0.11767 -0.11764 0.11477 RFO step: Lambda0=4.437787974D-03 Lambda=-1.42226873D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03190584 RMS(Int)= 0.00050414 Iteration 2 RMS(Cart)= 0.00052616 RMS(Int)= 0.00021434 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65761 -0.01366 0.00000 -0.00169 -0.00221 2.65540 R2 2.62798 0.01533 0.00000 -0.00358 -0.00383 2.62416 R3 2.05100 0.00172 0.00000 0.00360 0.00360 2.05460 R4 2.62795 0.01533 0.00000 -0.00357 -0.00381 2.62414 R5 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R6 2.84862 0.00305 0.00000 0.00834 0.00847 2.85709 R7 2.05900 -0.00041 0.00000 -0.00085 -0.00085 2.05815 R8 4.05270 0.00078 0.00000 0.17505 0.17522 4.22792 R9 2.91200 0.00339 0.00000 0.02077 0.02070 2.93270 R10 2.09785 -0.00670 0.00000 -0.01457 -0.01457 2.08328 R11 2.09493 -0.00748 0.00000 -0.01617 -0.01602 2.07891 R12 2.84864 0.00305 0.00000 0.00834 0.00846 2.85710 R13 2.09784 -0.00670 0.00000 -0.01457 -0.01457 2.08328 R14 2.09493 -0.00748 0.00000 -0.01617 -0.01602 2.07891 R15 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R16 4.05216 0.00079 0.00000 0.17517 0.17534 4.22750 R17 4.29223 0.00202 0.00000 0.05761 0.05768 4.34991 R18 4.29158 0.00203 0.00000 0.05765 0.05771 4.34929 R19 2.07411 -0.00234 0.00000 -0.00115 -0.00143 2.07269 R20 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R21 2.74459 -0.01321 0.00000 -0.03747 -0.03752 2.70707 R22 2.74457 -0.01321 0.00000 -0.03746 -0.03751 2.70706 R23 2.64722 0.00407 0.00000 -0.01755 -0.01700 2.63022 R24 2.02849 0.00229 0.00000 0.00378 0.00378 2.03227 R25 2.66904 -0.00857 0.00000 -0.02612 -0.02632 2.64272 R26 2.02847 0.00229 0.00000 0.00379 0.00379 2.03226 R27 2.66899 -0.00856 0.00000 -0.02610 -0.02629 2.64270 A1 2.05846 -0.00022 0.00000 0.00589 0.00566 2.06412 A2 2.09698 -0.00005 0.00000 -0.00221 -0.00237 2.09461 A3 2.11456 -0.00009 0.00000 -0.00849 -0.00857 2.10598 A4 2.05848 -0.00022 0.00000 0.00589 0.00566 2.06414 A5 2.09697 -0.00005 0.00000 -0.00221 -0.00236 2.09461 A6 2.11456 -0.00009 0.00000 -0.00849 -0.00858 2.10598 A7 2.09763 -0.00051 0.00000 0.00064 0.00114 2.09877 A8 2.10639 -0.00134 0.00000 -0.01238 -0.01280 2.09360 A9 1.66904 0.00668 0.00000 0.03126 0.03103 1.70007 A10 2.00370 0.00024 0.00000 0.01005 0.01000 2.01370 A11 1.69711 -0.00309 0.00000 -0.03397 -0.03404 1.66308 A12 1.71081 0.00004 0.00000 0.00505 0.00555 1.71636 A13 1.96886 -0.00115 0.00000 -0.00094 -0.00130 1.96755 A14 1.88372 0.00038 0.00000 -0.00507 -0.00511 1.87861 A15 1.91826 -0.00015 0.00000 0.00337 0.00376 1.92201 A16 1.91225 0.00039 0.00000 -0.00330 -0.00302 1.90923 A17 1.93016 0.00093 0.00000 0.00724 0.00706 1.93722 A18 1.84596 -0.00035 0.00000 -0.00171 -0.00184 1.84412 A19 1.96884 -0.00115 0.00000 -0.00093 -0.00130 1.96755 A20 1.91225 0.00039 0.00000 -0.00330 -0.00302 1.90923 A21 1.93016 0.00093 0.00000 0.00724 0.00705 1.93722 A22 1.88372 0.00038 0.00000 -0.00508 -0.00512 1.87860 A23 1.91826 -0.00015 0.00000 0.00337 0.00376 1.92202 A24 1.84596 -0.00035 0.00000 -0.00171 -0.00183 1.84413 A25 2.09758 -0.00051 0.00000 0.00065 0.00115 2.09873 A26 2.10636 -0.00134 0.00000 -0.01237 -0.01279 2.09357 A27 1.66918 0.00668 0.00000 0.03124 0.03101 1.70018 A28 2.00369 0.00024 0.00000 0.01005 0.01000 2.01369 A29 1.69719 -0.00309 0.00000 -0.03399 -0.03405 1.66314 A30 1.71081 0.00004 0.00000 0.00504 0.00554 1.71635 A31 2.14639 -0.00067 0.00000 0.00474 0.00488 2.15127 A32 2.14665 -0.00067 0.00000 0.00472 0.00486 2.15151 A33 2.02284 -0.00537 0.00000 -0.05675 -0.05655 1.96629 A34 1.89785 -0.00031 0.00000 0.00783 0.00759 1.90544 A35 1.89786 -0.00030 0.00000 0.00783 0.00759 1.90545 A36 1.88855 0.00115 0.00000 0.01768 0.01731 1.90587 A37 1.88856 0.00114 0.00000 0.01767 0.01731 1.90587 A38 1.86180 0.00452 0.00000 0.01073 0.01079 1.87259 A39 1.88094 -0.00063 0.00000 -0.00869 -0.00864 1.87230 A40 1.53297 0.00303 0.00000 0.00496 0.00429 1.53726 A41 1.79125 0.00538 0.00000 0.01994 0.01978 1.81103 A42 2.30115 -0.00511 0.00000 -0.03759 -0.03738 2.26377 A43 1.90597 -0.00243 0.00000 -0.00154 -0.00170 1.90427 A44 1.94092 0.00391 0.00000 0.03389 0.03379 1.97472 A45 1.88084 -0.00063 0.00000 -0.00867 -0.00862 1.87222 A46 1.53299 0.00303 0.00000 0.00494 0.00427 1.53726 A47 1.79117 0.00538 0.00000 0.01995 0.01979 1.81097 A48 2.30119 -0.00511 0.00000 -0.03760 -0.03739 2.26380 A49 1.90601 -0.00242 0.00000 -0.00155 -0.00171 1.90430 A50 1.94093 0.00391 0.00000 0.03390 0.03381 1.97474 A51 1.07247 -0.00008 0.00000 -0.00572 -0.00590 1.06657 A52 1.81215 -0.00011 0.00000 -0.00102 -0.00104 1.81111 A53 1.81226 -0.00011 0.00000 -0.00103 -0.00105 1.81121 A54 1.87451 0.00012 0.00000 -0.00452 -0.00452 1.86999 A55 1.87452 0.00012 0.00000 -0.00452 -0.00452 1.87000 D1 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D2 -2.96985 0.00233 0.00000 0.03185 0.03212 -2.93773 D3 2.96988 -0.00233 0.00000 -0.03186 -0.03213 2.93775 D4 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 D5 -0.61622 -0.00369 0.00000 0.00952 0.00934 -0.60688 D6 2.95425 0.00061 0.00000 0.01160 0.01130 2.96555 D7 1.15996 -0.00333 0.00000 -0.01117 -0.01147 1.14849 D8 2.69893 -0.00134 0.00000 0.04105 0.04103 2.73996 D9 -0.01378 0.00297 0.00000 0.04312 0.04299 0.02921 D10 -1.80807 -0.00098 0.00000 0.02036 0.02021 -1.78786 D11 0.61611 0.00369 0.00000 -0.00951 -0.00933 0.60679 D12 -2.95410 -0.00062 0.00000 -0.01164 -0.01135 -2.96545 D13 -1.15990 0.00333 0.00000 0.01115 0.01146 -1.14844 D14 -2.69901 0.00133 0.00000 -0.04103 -0.04102 -2.74002 D15 0.01396 -0.00297 0.00000 -0.04317 -0.04304 -0.02908 D16 1.80817 0.00098 0.00000 -0.02038 -0.02023 1.78793 D17 -0.58686 -0.00322 0.00000 0.01127 0.01108 -0.57578 D18 1.52828 -0.00319 0.00000 0.00304 0.00300 1.53128 D19 -2.74968 -0.00348 0.00000 -0.00001 -0.00003 -2.74971 D20 2.95943 0.00120 0.00000 0.01840 0.01826 2.97768 D21 -1.20862 0.00123 0.00000 0.01018 0.01018 -1.19845 D22 0.79661 0.00094 0.00000 0.00712 0.00715 0.80375 D23 1.17331 0.00265 0.00000 0.02741 0.02699 1.20030 D24 -2.99473 0.00267 0.00000 0.01919 0.01891 -2.97583 D25 -0.98951 0.00238 0.00000 0.01613 0.01588 -0.97363 D26 1.01697 -0.00249 0.00000 -0.01742 -0.01717 0.99980 D27 -1.31386 0.00195 0.00000 0.02337 0.02343 -1.29043 D28 3.02758 -0.00299 0.00000 -0.01345 -0.01351 3.01407 D29 -1.10279 -0.00276 0.00000 -0.01806 -0.01766 -1.12046 D30 2.84956 0.00168 0.00000 0.02274 0.02294 2.87250 D31 0.90781 -0.00326 0.00000 -0.01409 -0.01400 0.89382 D32 -3.13471 -0.00234 0.00000 -0.02201 -0.02170 3.12678 D33 0.81764 0.00211 0.00000 0.01878 0.01891 0.83655 D34 -1.12411 -0.00284 0.00000 -0.01804 -0.01803 -1.14214 D35 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D36 2.09870 0.00000 0.00000 -0.00934 -0.00938 2.08932 D37 -2.15638 0.00034 0.00000 -0.00917 -0.00932 -2.16569 D38 -2.09898 0.00000 0.00000 0.00936 0.00941 -2.08957 D39 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00013 D40 2.02797 0.00035 0.00000 0.00018 0.00007 2.02804 D41 2.15611 -0.00034 0.00000 0.00919 0.00934 2.16545 D42 -2.02824 -0.00035 0.00000 -0.00016 -0.00006 -2.02829 D43 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D44 1.72171 -0.00041 0.00000 0.02541 0.02543 1.74714 D45 -0.46347 0.00052 0.00000 0.01907 0.01933 -0.44414 D46 -2.53235 -0.00023 0.00000 0.02019 0.02029 -2.51207 D47 0.58708 0.00322 0.00000 -0.01129 -0.01110 0.57598 D48 -2.95945 -0.00120 0.00000 -0.01837 -0.01822 -2.97767 D49 -1.17329 -0.00265 0.00000 -0.02740 -0.02697 -1.20027 D50 -1.52805 0.00320 0.00000 -0.00306 -0.00302 -1.53107 D51 1.20860 -0.00123 0.00000 -0.01014 -0.01014 1.19847 D52 2.99476 -0.00267 0.00000 -0.01917 -0.01889 2.97587 D53 2.74990 0.00348 0.00000 -0.00001 0.00000 2.74990 D54 -0.79663 -0.00094 0.00000 -0.00709 -0.00712 -0.80374 D55 0.98953 -0.00238 0.00000 -0.01612 -0.01587 0.97366 D56 0.46352 -0.00052 0.00000 -0.01908 -0.01933 0.44419 D57 -1.72165 0.00041 0.00000 -0.02542 -0.02544 -1.74708 D58 2.53242 0.00023 0.00000 -0.02019 -0.02029 2.51213 D59 -1.01677 0.00248 0.00000 0.01740 0.01715 -0.99962 D60 1.31404 -0.00196 0.00000 -0.02338 -0.02345 1.29060 D61 -3.02741 0.00299 0.00000 0.01343 0.01349 -3.01392 D62 1.10299 0.00276 0.00000 0.01803 0.01764 1.12063 D63 -2.84939 -0.00168 0.00000 -0.02275 -0.02296 -2.87234 D64 -0.90765 0.00326 0.00000 0.01407 0.01398 -0.89367 D65 3.13492 0.00233 0.00000 0.02198 0.02167 -3.12660 D66 -0.81746 -0.00211 0.00000 -0.01880 -0.01892 -0.83639 D67 1.12427 0.00284 0.00000 0.01802 0.01801 1.14228 D68 -0.50848 0.00079 0.00000 0.02373 0.02387 -0.48462 D69 1.20926 0.00071 0.00000 0.02210 0.02220 1.23146 D70 0.50848 -0.00079 0.00000 -0.02374 -0.02387 0.48461 D71 -1.20908 -0.00071 0.00000 -0.02213 -0.02223 -1.23131 D72 2.58743 0.00006 0.00000 0.00314 0.00324 2.59066 D73 -2.58760 -0.00006 0.00000 -0.00313 -0.00322 -2.59083 D74 -1.56460 -0.00246 0.00000 -0.00746 -0.00741 -1.57201 D75 -0.45645 -0.00257 0.00000 -0.01372 -0.01387 -0.47032 D76 0.45625 0.00257 0.00000 0.01374 0.01389 0.47013 D77 1.56441 0.00246 0.00000 0.00747 0.00743 1.57183 D78 1.98680 0.00038 0.00000 -0.00156 -0.00165 1.98515 D79 -2.08566 -0.00575 0.00000 -0.05531 -0.05563 -2.14129 D80 -0.05720 -0.00152 0.00000 -0.02047 -0.02050 -0.07770 D81 -1.98679 -0.00038 0.00000 0.00156 0.00165 -1.98514 D82 2.08565 0.00575 0.00000 0.05531 0.05563 2.14128 D83 0.05720 0.00152 0.00000 0.02046 0.02050 0.07770 D84 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00010 D85 1.80652 0.00098 0.00000 -0.02197 -0.02166 1.78486 D86 -1.93348 -0.00478 0.00000 -0.01812 -0.01786 -1.95135 D87 -1.80679 -0.00098 0.00000 0.02199 0.02168 -1.78512 D88 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D89 2.54303 -0.00576 0.00000 0.00386 0.00380 2.54683 D90 1.93337 0.00478 0.00000 0.01812 0.01787 1.95124 D91 -2.54318 0.00576 0.00000 -0.00386 -0.00380 -2.54698 D92 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D93 1.95627 0.00008 0.00000 -0.01349 -0.01346 1.94281 D94 -0.03616 -0.00082 0.00000 -0.01264 -0.01255 -0.04872 D95 -2.71073 0.00651 0.00000 0.00811 0.00836 -2.70237 D96 -1.95614 -0.00009 0.00000 0.01348 0.01345 -1.94270 D97 0.03615 0.00082 0.00000 0.01265 0.01257 0.04872 D98 2.71085 -0.00651 0.00000 -0.00810 -0.00835 2.70250 Item Value Threshold Converged? Maximum Force 0.015332 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121772 0.001800 NO RMS Displacement 0.031909 0.001200 NO Predicted change in Energy=-4.917056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.322324 1.316220 0.046719 2 6 0 -0.322295 2.721399 0.046831 3 6 0 -1.259657 3.378971 0.832486 4 6 0 -1.684870 2.794632 2.160494 5 6 0 -1.684830 1.242715 2.160399 6 6 0 -1.259744 0.658570 0.832257 7 1 0 0.261868 0.772439 -0.691609 8 1 0 0.261928 3.265274 -0.691404 9 1 0 -1.395734 4.454774 0.730887 10 1 0 -0.981957 3.160617 2.926853 11 1 0 -0.981797 0.876666 2.926615 12 1 0 -1.395792 -0.417227 0.730537 13 1 0 -2.670465 0.848527 2.449166 14 1 0 -2.670559 3.188735 2.449193 15 6 0 -4.778939 2.018817 1.075051 16 6 0 -3.084321 1.322839 -0.278719 17 6 0 -3.084334 2.714689 -0.278770 18 1 0 -4.631689 2.018874 2.161940 19 1 0 -2.814086 0.635802 -1.060703 20 1 0 -2.814001 3.401697 -1.060740 21 1 0 -5.840177 2.018804 0.791786 22 8 0 -4.141605 3.172499 0.513864 23 8 0 -4.141601 0.865095 0.513965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405179 0.000000 3 C 2.398118 1.388633 0.000000 4 C 2.917239 2.515858 1.511908 0.000000 5 C 2.515844 2.917220 2.551022 1.551916 0.000000 6 C 1.388643 2.398117 2.720401 2.551020 1.511914 7 H 1.087247 2.164484 3.381112 4.001693 3.484931 8 H 2.164484 1.087248 2.156476 3.484947 4.001674 9 H 3.386860 2.150533 1.089124 2.209853 3.527663 10 H 3.483115 2.987070 2.123951 1.102424 2.181704 11 H 2.986958 3.482978 3.274770 2.181707 1.102423 12 H 2.150530 3.386860 3.800007 3.527660 2.209855 13 H 3.391792 3.846136 3.317707 2.200466 1.100112 14 H 3.846090 3.391768 2.154200 1.100113 2.200468 15 C 4.627368 4.627368 3.780768 3.369472 3.369544 16 C 2.781112 3.112995 2.965106 3.174019 2.813234 17 C 3.112935 2.781173 2.237321 2.813343 3.174092 18 H 4.851650 4.851608 3.871422 3.047219 3.047360 19 H 2.810379 3.432983 3.677688 4.038785 3.466851 20 H 3.432803 2.810359 2.449654 3.466960 4.038807 21 H 5.612082 5.612096 4.778376 4.443180 4.443234 22 O 4.272107 3.874111 2.906849 2.981563 3.531413 23 O 3.874108 4.272140 3.837529 3.531246 2.981454 6 7 8 9 10 6 C 0.000000 7 H 2.156487 0.000000 8 H 3.381114 2.492836 0.000000 9 H 3.799991 4.281441 2.487100 0.000000 10 H 3.274864 4.510406 3.827530 2.582309 0.000000 11 H 2.123948 3.827416 4.510251 4.218462 2.283951 12 H 1.089127 2.487094 4.281445 4.872001 4.218534 13 H 2.154208 4.297538 4.929785 4.193142 2.902586 14 H 3.317622 4.929732 4.297522 2.486083 1.755086 15 C 3.780735 5.484915 5.484922 4.183111 4.376066 16 C 2.237097 3.416197 3.891111 3.698601 4.251241 17 C 2.964985 3.890995 3.416268 2.626533 3.859386 18 H 3.871498 5.800280 5.800222 4.295687 3.899899 19 H 2.449448 3.101031 4.063541 4.450401 5.062805 20 H 3.677485 4.063278 3.101026 2.516025 4.394929 21 H 4.778310 6.402253 6.402283 5.068603 5.428126 22 O 3.837490 5.157909 4.566440 3.038279 3.975680 23 O 2.906728 4.566458 5.157988 4.524670 4.590730 11 12 13 14 15 11 H 0.000000 12 H 2.582308 0.000000 13 H 1.755092 2.486083 0.000000 14 H 2.902674 4.193063 2.340209 0.000000 15 C 4.376196 4.183143 2.775506 2.775291 0.000000 16 C 3.859254 2.626320 2.799572 3.330807 2.277896 17 C 4.251292 3.698483 3.330988 2.799591 2.277884 18 H 3.900138 4.295874 2.301871 2.301547 1.096818 19 H 4.394771 2.515744 3.519241 4.342516 3.214783 20 H 5.062781 4.450188 4.342662 3.519312 3.214800 21 H 5.428245 5.068586 3.763448 3.763272 1.098392 22 O 4.590926 4.524662 3.363107 2.430995 1.432518 23 O 3.975598 3.038211 2.430951 3.362793 1.432513 16 17 18 19 20 16 C 0.000000 17 C 1.391851 0.000000 18 H 2.972478 2.972461 0.000000 19 H 1.075429 2.237460 3.949937 0.000000 20 H 2.237472 1.075424 3.949918 2.765895 0.000000 21 H 3.037284 3.037271 1.826956 3.808102 3.808147 22 O 2.273165 1.398455 2.070552 3.267476 2.072303 23 O 1.398470 2.273156 2.070559 2.072306 3.267501 21 22 23 21 H 0.000000 22 O 2.072052 0.000000 23 O 2.072050 2.307404 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 -2.068016 0.702535 -0.708312 2 6 0 -2.068037 -0.702645 -0.708204 3 6 0 -1.142077 -1.360213 0.090860 4 6 0 -0.736029 -0.775875 1.424853 5 6 0 -0.736078 0.776042 1.424762 6 6 0 -1.142006 1.360188 0.090641 7 1 0 -2.641523 1.246315 -1.454971 8 1 0 -2.641569 -1.246521 -1.454775 9 1 0 -1.004545 -2.436015 -0.008773 10 1 0 -1.449898 -1.141868 2.181013 11 1 0 -1.450070 1.142083 2.180781 12 1 0 -1.004515 2.435987 -0.009107 13 1 0 0.245295 1.170235 1.727689 14 1 0 0.245405 -1.169973 1.727710 15 6 0 2.373340 -0.000036 0.384064 16 6 0 0.698379 0.695936 -0.993957 17 6 0 0.698403 -0.695915 -0.994012 18 1 0 2.210459 -0.000098 1.468721 19 1 0 0.439424 1.382974 -1.779748 20 1 0 0.439359 -1.382922 -1.779795 21 1 0 3.438545 -0.000015 0.116105 22 8 0 1.744157 -1.153720 -0.186243 23 8 0 1.744137 1.153684 -0.186135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063340 1.0592275 0.9899779 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 656.3015946267 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\excersise2_TS_bernyTS_exo_opt_b3lyp_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000001 0.006234 -0.000003 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) = -500.486813348 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 0.008258430 0.006055765 0.001190607 2 6 0.008258244 -0.006058074 0.001189560 3 6 -0.008654653 -0.000583740 -0.003672822 4 6 0.000209641 0.002876116 0.004859991 5 6 0.000210794 -0.002877472 0.004859931 6 6 -0.008649572 0.000583565 -0.003668577 7 1 -0.000580210 -0.000240597 -0.001145504 8 1 -0.000581005 0.000240718 -0.001145562 9 1 0.002393125 0.000228220 0.000484475 10 1 -0.001509613 -0.000580973 -0.001408114 11 1 -0.001509571 0.000581433 -0.001408099 12 1 0.002392048 -0.000226859 0.000484719 13 1 0.003323822 -0.000539959 -0.001801728 14 1 0.003324626 0.000541744 -0.001801503 15 6 0.007255122 0.000000083 -0.007834320 16 6 0.000820738 -0.009564621 0.009121297 17 6 0.000818673 0.009563766 0.009126416 18 1 -0.003958961 -0.000001102 0.000137520 19 1 -0.001635521 0.002792414 -0.004255190 20 1 -0.001631348 -0.002790123 -0.004254658 21 1 -0.000424744 0.000000327 0.003741638 22 8 -0.004065744 -0.005749780 -0.001399464 23 8 -0.004064320 0.005749148 -0.001400614 ------------------------------------------------------------------- Cartesian Forces: Max 0.009564621 RMS 0.004104647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005759536 RMS 0.001409436 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 --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03727 Eigenvalues --- 0.04172 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05633 0.06218 0.06465 Eigenvalues --- 0.08241 0.08398 0.08865 0.09429 0.11209 Eigenvalues --- 0.11789 0.12181 0.12728 0.15491 0.16236 Eigenvalues --- 0.16921 0.18900 0.23091 0.23913 0.25535 Eigenvalues --- 0.26075 0.27578 0.28270 0.29836 0.30385 Eigenvalues --- 0.31001 0.32081 0.33289 0.33984 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38803 0.38925 Eigenvalues --- 0.40714 0.40995 0.43290 Eigenvectors required to have negative eigenvalues: R16 R8 D89 D91 D95 1 0.55582 0.55576 0.18266 -0.18262 -0.14312 D98 R23 D87 D85 D8 1 0.14308 -0.13454 0.11440 -0.11437 0.11014 RFO step: Lambda0=7.683272902D-04 Lambda=-3.69113984D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753413 RMS(Int)= 0.00035384 Iteration 2 RMS(Cart)= 0.00034773 RMS(Int)= 0.00016675 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65540 -0.00455 0.00000 0.00382 0.00354 2.65895 R2 2.62416 0.00576 0.00000 -0.00475 -0.00488 2.61927 R3 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R4 2.62414 0.00576 0.00000 -0.00474 -0.00487 2.61927 R5 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R6 2.85709 0.00125 0.00000 0.00509 0.00514 2.86223 R7 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R8 4.22792 0.00083 0.00000 0.12828 0.12842 4.35634 R9 2.93270 0.00133 0.00000 0.01205 0.01198 2.94468 R10 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R11 2.07891 -0.00230 0.00000 -0.00845 -0.00846 2.07045 R12 2.85710 0.00125 0.00000 0.00508 0.00513 2.86223 R13 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R14 2.07891 -0.00230 0.00000 -0.00845 -0.00846 2.07045 R15 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05794 R16 4.22750 0.00083 0.00000 0.12851 0.12865 4.35615 R17 4.34991 0.00153 0.00000 0.07378 0.07378 4.42368 R18 4.34929 0.00153 0.00000 0.07393 0.07393 4.42322 R19 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07450 R20 2.07566 -0.00055 0.00000 0.00032 0.00032 2.07598 R21 2.70707 -0.00402 0.00000 -0.01496 -0.01508 2.69199 R22 2.70706 -0.00402 0.00000 -0.01496 -0.01507 2.69199 R23 2.63022 0.00241 0.00000 -0.00818 -0.00775 2.62246 R24 2.03227 0.00090 0.00000 0.00290 0.00290 2.03517 R25 2.64272 -0.00220 0.00000 -0.01147 -0.01147 2.63126 R26 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R27 2.64270 -0.00220 0.00000 -0.01145 -0.01145 2.63125 A1 2.06412 -0.00015 0.00000 0.00347 0.00335 2.06747 A2 2.09461 0.00001 0.00000 -0.00354 -0.00381 2.09080 A3 2.10598 -0.00008 0.00000 -0.00659 -0.00682 2.09917 A4 2.06414 -0.00015 0.00000 0.00346 0.00334 2.06748 A5 2.09461 0.00001 0.00000 -0.00353 -0.00381 2.09080 A6 2.10598 -0.00008 0.00000 -0.00659 -0.00682 2.09916 A7 2.09877 -0.00030 0.00000 0.00095 0.00119 2.09996 A8 2.09360 -0.00069 0.00000 -0.01170 -0.01213 2.08146 A9 1.70007 0.00292 0.00000 0.02260 0.02248 1.72254 A10 2.01370 0.00020 0.00000 0.00481 0.00491 2.01861 A11 1.66308 -0.00130 0.00000 -0.02535 -0.02531 1.63777 A12 1.71636 0.00018 0.00000 0.01640 0.01663 1.73299 A13 1.96755 -0.00039 0.00000 -0.00012 -0.00031 1.96725 A14 1.87861 0.00009 0.00000 -0.00031 -0.00035 1.87826 A15 1.92201 -0.00001 0.00000 -0.00744 -0.00719 1.91482 A16 1.90923 0.00015 0.00000 -0.00231 -0.00214 1.90709 A17 1.93722 0.00030 0.00000 0.01025 0.01011 1.94733 A18 1.84412 -0.00013 0.00000 -0.00040 -0.00046 1.84366 A19 1.96755 -0.00039 0.00000 -0.00012 -0.00030 1.96725 A20 1.90923 0.00015 0.00000 -0.00231 -0.00215 1.90709 A21 1.93722 0.00030 0.00000 0.01025 0.01011 1.94733 A22 1.87860 0.00009 0.00000 -0.00031 -0.00035 1.87825 A23 1.92202 -0.00001 0.00000 -0.00744 -0.00719 1.91483 A24 1.84413 -0.00013 0.00000 -0.00040 -0.00046 1.84367 A25 2.09873 -0.00030 0.00000 0.00097 0.00121 2.09994 A26 2.09357 -0.00069 0.00000 -0.01169 -0.01211 2.08146 A27 1.70018 0.00292 0.00000 0.02254 0.02241 1.72260 A28 2.01369 0.00020 0.00000 0.00482 0.00492 2.01861 A29 1.66314 -0.00130 0.00000 -0.02538 -0.02534 1.63780 A30 1.71635 0.00018 0.00000 0.01638 0.01661 1.73295 A31 2.15127 0.00000 0.00000 0.00518 0.00501 2.15627 A32 2.15151 0.00000 0.00000 0.00512 0.00494 2.15645 A33 1.96629 -0.00221 0.00000 -0.04334 -0.04330 1.92299 A34 1.90544 -0.00011 0.00000 0.01091 0.01096 1.91639 A35 1.90545 -0.00011 0.00000 0.01090 0.01095 1.91640 A36 1.90587 0.00048 0.00000 0.01019 0.01011 1.91598 A37 1.90587 0.00048 0.00000 0.01018 0.01011 1.91598 A38 1.87259 0.00166 0.00000 0.00328 0.00294 1.87553 A39 1.87230 -0.00033 0.00000 -0.00655 -0.00653 1.86577 A40 1.53726 0.00144 0.00000 0.00829 0.00780 1.54505 A41 1.81103 0.00234 0.00000 0.03136 0.03129 1.84232 A42 2.26377 -0.00235 0.00000 -0.03652 -0.03634 2.22743 A43 1.90427 -0.00096 0.00000 -0.00063 -0.00086 1.90341 A44 1.97472 0.00161 0.00000 0.02149 0.02101 1.99573 A45 1.87222 -0.00033 0.00000 -0.00651 -0.00649 1.86573 A46 1.53726 0.00144 0.00000 0.00830 0.00780 1.54507 A47 1.81097 0.00234 0.00000 0.03140 0.03132 1.84229 A48 2.26380 -0.00235 0.00000 -0.03654 -0.03636 2.22744 A49 1.90430 -0.00096 0.00000 -0.00064 -0.00088 1.90342 A50 1.97474 0.00161 0.00000 0.02149 0.02101 1.99574 A51 1.06657 -0.00019 0.00000 -0.00783 -0.00791 1.05866 A52 1.81111 -0.00015 0.00000 -0.00279 -0.00278 1.80833 A53 1.81121 -0.00015 0.00000 -0.00283 -0.00282 1.80839 A54 1.86999 0.00008 0.00000 -0.00301 -0.00316 1.86683 A55 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86684 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 -2.93773 0.00118 0.00000 0.03706 0.03722 -2.90052 D3 2.93775 -0.00118 0.00000 -0.03708 -0.03724 2.90050 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 -0.60688 -0.00163 0.00000 0.00772 0.00760 -0.59928 D6 2.96555 0.00042 0.00000 0.02218 0.02190 2.98745 D7 1.14849 -0.00144 0.00000 -0.00814 -0.00825 1.14023 D8 2.73996 -0.00045 0.00000 0.04465 0.04463 2.78459 D9 0.02921 0.00160 0.00000 0.05911 0.05893 0.08814 D10 -1.78786 -0.00026 0.00000 0.02879 0.02878 -1.75908 D11 0.60679 0.00163 0.00000 -0.00767 -0.00755 0.59924 D12 -2.96545 -0.00042 0.00000 -0.02226 -0.02198 -2.98743 D13 -1.14844 0.00144 0.00000 0.00812 0.00824 -1.14021 D14 -2.74002 0.00045 0.00000 -0.04462 -0.04460 -2.78462 D15 -0.02908 -0.00160 0.00000 -0.05921 -0.05903 -0.08811 D16 1.78793 0.00026 0.00000 -0.02883 -0.02881 1.75912 D17 -0.57578 -0.00147 0.00000 0.00840 0.00828 -0.56750 D18 1.53128 -0.00146 0.00000 0.00524 0.00519 1.53647 D19 -2.74971 -0.00157 0.00000 0.00074 0.00075 -2.74895 D20 2.97768 0.00069 0.00000 0.02622 0.02621 3.00390 D21 -1.19845 0.00070 0.00000 0.02306 0.02312 -1.17533 D22 0.80375 0.00059 0.00000 0.01856 0.01868 0.82244 D23 1.20030 0.00110 0.00000 0.01964 0.01942 1.21972 D24 -2.97583 0.00111 0.00000 0.01647 0.01632 -2.95951 D25 -0.97363 0.00100 0.00000 0.01197 0.01189 -0.96174 D26 0.99980 -0.00104 0.00000 -0.01178 -0.01164 0.98816 D27 -1.29043 0.00100 0.00000 0.02568 0.02572 -1.26471 D28 3.01407 -0.00118 0.00000 -0.00077 -0.00085 3.01322 D29 -1.12046 -0.00101 0.00000 -0.01171 -0.01147 -1.13193 D30 2.87250 0.00103 0.00000 0.02575 0.02589 2.89839 D31 0.89382 -0.00115 0.00000 -0.00070 -0.00069 0.89313 D32 3.12678 -0.00097 0.00000 -0.01422 -0.01389 3.11289 D33 0.83655 0.00107 0.00000 0.02324 0.02348 0.86003 D34 -1.14214 -0.00112 0.00000 -0.00321 -0.00310 -1.14523 D35 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00008 D36 2.08932 -0.00003 0.00000 -0.00201 -0.00205 2.08726 D37 -2.16569 0.00007 0.00000 0.00207 0.00198 -2.16371 D38 -2.08957 0.00004 0.00000 0.00209 0.00213 -2.08744 D39 -0.00013 0.00000 0.00000 0.00004 0.00004 -0.00010 D40 2.02804 0.00011 0.00000 0.00412 0.00408 2.03212 D41 2.16545 -0.00007 0.00000 -0.00200 -0.00191 2.16354 D42 -2.02829 -0.00011 0.00000 -0.00405 -0.00401 -2.03230 D43 -0.00012 0.00000 0.00000 0.00003 0.00003 -0.00009 D44 1.74714 0.00017 0.00000 0.02738 0.02741 1.77455 D45 -0.44414 0.00046 0.00000 0.02557 0.02579 -0.41835 D46 -2.51207 0.00020 0.00000 0.02315 0.02326 -2.48881 D47 0.57598 0.00147 0.00000 -0.00848 -0.00836 0.56762 D48 -2.97767 -0.00069 0.00000 -0.02617 -0.02616 -3.00383 D49 -1.20027 -0.00110 0.00000 -0.01962 -0.01940 -1.21967 D50 -1.53107 0.00146 0.00000 -0.00531 -0.00526 -1.53633 D51 1.19847 -0.00070 0.00000 -0.02300 -0.02306 1.17540 D52 2.97587 -0.00111 0.00000 -0.01645 -0.01631 2.95956 D53 2.74990 0.00157 0.00000 -0.00081 -0.00082 2.74908 D54 -0.80374 -0.00059 0.00000 -0.01850 -0.01863 -0.82237 D55 0.97366 -0.00100 0.00000 -0.01195 -0.01187 0.96179 D56 0.44419 -0.00046 0.00000 -0.02557 -0.02580 0.41839 D57 -1.74708 -0.00017 0.00000 -0.02739 -0.02743 -1.77451 D58 2.51213 -0.00020 0.00000 -0.02316 -0.02328 2.48885 D59 -0.99962 0.00104 0.00000 0.01172 0.01157 -0.98804 D60 1.29060 -0.00100 0.00000 -0.02573 -0.02578 1.26482 D61 -3.01392 0.00118 0.00000 0.00072 0.00080 -3.01313 D62 1.12063 0.00101 0.00000 0.01165 0.01141 1.13204 D63 -2.87234 -0.00103 0.00000 -0.02580 -0.02594 -2.89829 D64 -0.89367 0.00115 0.00000 0.00065 0.00063 -0.89304 D65 -3.12660 0.00097 0.00000 0.01415 0.01382 -3.11278 D66 -0.83639 -0.00107 0.00000 -0.02330 -0.02353 -0.85992 D67 1.14228 0.00111 0.00000 0.00315 0.00304 1.14532 D68 -0.48462 0.00060 0.00000 0.03157 0.03156 -0.45306 D69 1.23146 0.00048 0.00000 0.02846 0.02845 1.25992 D70 0.48461 -0.00060 0.00000 -0.03158 -0.03156 0.45305 D71 -1.23131 -0.00048 0.00000 -0.02853 -0.02853 -1.25984 D72 2.59066 0.00012 0.00000 0.00452 0.00455 2.59522 D73 -2.59083 -0.00012 0.00000 -0.00447 -0.00450 -2.59533 D74 -1.57201 -0.00082 0.00000 -0.00363 -0.00360 -1.57562 D75 -0.47032 -0.00106 0.00000 -0.01262 -0.01266 -0.48298 D76 0.47013 0.00106 0.00000 0.01268 0.01272 0.48285 D77 1.57183 0.00082 0.00000 0.00369 0.00366 1.57549 D78 1.98515 -0.00028 0.00000 -0.02239 -0.02241 1.96274 D79 -2.14129 -0.00278 0.00000 -0.06252 -0.06258 -2.20387 D80 -0.07770 -0.00102 0.00000 -0.04306 -0.04323 -0.12094 D81 -1.98514 0.00028 0.00000 0.02238 0.02240 -1.96274 D82 2.14128 0.00278 0.00000 0.06251 0.06257 2.20386 D83 0.07770 0.00102 0.00000 0.04306 0.04323 0.12093 D84 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00007 D85 1.78486 0.00053 0.00000 -0.01261 -0.01257 1.77229 D86 -1.95135 -0.00209 0.00000 -0.03282 -0.03264 -1.98399 D87 -1.78512 -0.00053 0.00000 0.01272 0.01268 -1.77244 D88 -0.00015 0.00000 0.00000 0.00007 0.00007 -0.00008 D89 2.54683 -0.00262 0.00000 -0.02014 -0.02000 2.52683 D90 1.95124 0.00209 0.00000 0.03285 0.03267 1.98391 D91 -2.54698 0.00262 0.00000 0.02020 0.02006 -2.52692 D92 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D93 1.94281 -0.00021 0.00000 -0.01922 -0.01915 1.92366 D94 -0.04872 -0.00057 0.00000 -0.02683 -0.02685 -0.07557 D95 -2.70237 0.00289 0.00000 0.00993 0.01044 -2.69193 D96 -1.94270 0.00021 0.00000 0.01919 0.01912 -1.92358 D97 0.04872 0.00057 0.00000 0.02685 0.02687 0.07559 D98 2.70250 -0.00289 0.00000 -0.00998 -0.01050 2.69200 Item Value Threshold Converged? Maximum Force 0.005760 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117938 0.001800 NO RMS Displacement 0.027493 0.001200 NO Predicted change in Energy=-1.624500D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283267 1.315268 0.066064 2 6 0 -0.283249 2.722323 0.066158 3 6 0 -1.224817 3.382755 0.839744 4 6 0 -1.673640 2.797806 2.162804 5 6 0 -1.673602 1.239549 2.162725 6 6 0 -1.224855 0.654761 0.839567 7 1 0 0.282212 0.774574 -0.690368 8 1 0 0.282255 3.263104 -0.690194 9 1 0 -1.333328 4.461768 0.740168 10 1 0 -0.984085 3.160391 2.937739 11 1 0 -0.983956 0.876917 2.937556 12 1 0 -1.333382 -0.424238 0.739860 13 1 0 -2.656679 0.836649 2.430406 14 1 0 -2.656758 3.200635 2.430440 15 6 0 -4.810108 2.018802 1.066717 16 6 0 -3.126283 1.324914 -0.278152 17 6 0 -3.126281 2.712661 -0.278157 18 1 0 -4.658153 2.018820 2.153930 19 1 0 -2.849994 0.667475 -1.085180 20 1 0 -2.849927 3.370102 -1.085161 21 1 0 -5.883764 2.018799 0.834134 22 8 0 -4.192662 3.167314 0.493135 23 8 0 -4.192661 0.870280 0.493163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407055 0.000000 3 C 2.399917 1.386058 0.000000 4 C 2.920167 2.516905 1.514627 0.000000 5 C 2.516893 2.920153 2.558323 1.558256 0.000000 6 C 1.386060 2.399916 2.727994 2.558321 1.514629 7 H 1.088259 2.164672 3.378608 4.007420 3.490209 8 H 2.164673 1.088259 2.150882 3.490219 4.007405 9 H 3.384894 2.140707 1.089017 2.215508 3.538665 10 H 3.484557 2.988152 2.123436 1.098853 2.183051 11 H 2.988073 3.484457 3.276897 2.183052 1.098853 12 H 2.140706 3.384893 3.809851 3.538660 2.215510 13 H 3.384120 3.844295 3.326122 2.210002 1.095637 14 H 3.844261 3.384104 2.148007 1.095638 2.210005 15 C 4.689195 4.689191 3.842681 3.412577 3.412643 16 C 2.863794 3.186557 3.016617 3.199664 2.841734 17 C 3.186522 2.863823 2.305276 2.841779 3.199725 18 H 4.898346 4.898316 3.921123 3.084513 3.084621 19 H 2.886707 3.483698 3.703954 4.058511 3.501436 20 H 3.483591 2.886692 2.519207 3.501493 4.058541 21 H 5.696530 5.696534 4.854503 4.483008 4.483062 22 O 4.346933 3.957757 2.995773 3.044635 3.584615 23 O 3.957750 4.346942 3.903941 3.584484 3.044578 6 7 8 9 10 6 C 0.000000 7 H 2.150886 0.000000 8 H 3.378609 2.488530 0.000000 9 H 3.809849 4.272213 2.468368 0.000000 10 H 3.276962 4.523140 3.843965 2.577765 0.000000 11 H 2.123428 3.843890 4.523024 4.219210 2.283474 12 H 1.089017 2.468370 4.272216 4.886007 4.219271 13 H 2.148016 4.287210 4.925765 4.213033 2.907702 14 H 3.326064 4.925725 4.287197 2.489767 1.748373 15 C 3.842686 5.528759 5.528760 4.261774 4.409353 16 C 2.305174 3.477160 3.942651 3.753868 4.277844 17 C 3.016568 3.942579 3.477195 2.703894 3.889917 18 H 3.921191 5.834843 5.834803 4.361328 3.926362 19 H 2.519104 3.158807 4.087088 4.475358 5.087250 20 H 3.703851 4.086921 3.158799 2.612209 4.439489 21 H 4.854489 6.472362 6.472377 5.165597 5.453003 22 O 3.903948 5.210603 4.629722 3.148401 4.033745 23 O 2.995716 4.629730 5.210645 4.597346 4.638483 11 12 13 14 15 11 H 0.000000 12 H 2.577784 0.000000 13 H 1.748378 2.489759 0.000000 14 H 2.907765 4.212967 2.363986 0.000000 15 C 4.409464 4.261796 2.809695 2.809517 0.000000 16 C 3.889865 2.703771 2.791992 3.327951 2.263939 17 C 4.277888 3.753796 3.328102 2.791965 2.263935 18 H 3.926543 4.361448 2.340911 2.340669 1.097780 19 H 4.439410 2.612034 3.524959 4.337490 3.209173 20 H 5.087246 4.475224 4.337619 3.524979 3.209190 21 H 5.453109 5.165588 3.789411 3.789261 1.098559 22 O 4.638632 4.597347 3.397684 2.472501 1.424540 23 O 4.033719 3.148351 2.472506 3.397440 1.424538 16 17 18 19 20 16 C 0.000000 17 C 1.387748 0.000000 18 H 2.956883 2.956873 0.000000 19 H 1.076965 2.215944 3.948089 0.000000 20 H 2.215949 1.076965 3.948082 2.702627 0.000000 21 H 3.053254 3.053252 1.801105 3.835832 3.835867 22 O 2.264174 1.392397 2.072187 3.247003 2.082085 23 O 1.392401 2.264171 2.072191 2.082078 3.247022 21 22 23 21 H 0.000000 22 O 2.072484 0.000000 23 O 2.072483 2.297034 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 -2.103593 0.703472 -0.716497 2 6 0 -2.103596 -0.703583 -0.716407 3 6 0 -1.183538 -1.364006 0.082650 4 6 0 -0.771091 -0.779054 1.417496 5 6 0 -0.771147 0.779202 1.417421 6 6 0 -1.183530 1.363989 0.082481 7 1 0 -2.648171 1.244161 -1.488117 8 1 0 -2.648186 -1.244369 -1.487950 9 1 0 -1.072329 -2.443017 -0.013923 10 1 0 -1.481586 -1.141651 2.173273 11 1 0 -1.481740 1.141823 2.173093 12 1 0 -1.072330 2.442990 -0.014216 13 1 0 0.204233 1.182114 1.711900 14 1 0 0.204342 -1.181872 1.711930 15 6 0 2.394183 -0.000006 0.407639 16 6 0 0.747777 0.693864 -0.982796 17 6 0 0.747793 -0.693883 -0.982805 18 1 0 2.212538 -0.000029 1.490287 19 1 0 0.493663 1.351302 -1.797079 20 1 0 0.493632 -1.351325 -1.797070 21 1 0 3.473801 0.000011 0.204520 22 8 0 1.792677 -1.148524 -0.182625 23 8 0 1.792645 1.148510 -0.182592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097655 1.0247938 0.9593797 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 652.1168122874 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\excersise2_TS_bernyTS_exo_opt_b3lyp_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000001 0.005301 -0.000003 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) = -500.488546653 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 0.001319998 0.000251475 -0.000003285 2 6 0.001318871 -0.000251671 -0.000001778 3 6 -0.000991086 0.000058879 -0.000513585 4 6 0.000470894 -0.000036298 0.000448215 5 6 0.000471161 0.000036538 0.000448779 6 6 -0.000991295 -0.000059554 -0.000512035 7 1 0.000002022 0.000008914 -0.000053176 8 1 0.000001813 -0.000008938 -0.000053430 9 1 0.000297264 0.000081929 0.000329104 10 1 -0.000004978 -0.000012346 0.000041836 11 1 -0.000005233 0.000012554 0.000042083 12 1 0.000297711 -0.000082091 0.000329701 13 1 0.000232428 -0.000222929 -0.000410982 14 1 0.000232664 0.000223532 -0.000410454 15 6 -0.000131928 0.000000310 -0.000640887 16 6 0.000535057 -0.001379475 0.001107266 17 6 0.000534217 0.001379294 0.001109218 18 1 -0.000254885 -0.000000694 0.000345983 19 1 -0.000290272 0.000357314 -0.000553135 20 1 -0.000289915 -0.000356786 -0.000552058 21 1 -0.000049611 0.000000158 0.000215545 22 8 -0.001352092 -0.000041379 -0.000356361 23 8 -0.001352806 0.000041265 -0.000356565 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379475 RMS 0.000543237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012797 RMS 0.000248921 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 0.00058 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05471 0.06222 0.06463 Eigenvalues --- 0.08231 0.08347 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15484 0.16226 Eigenvalues --- 0.16912 0.18888 0.23044 0.23907 0.25521 Eigenvalues --- 0.26043 0.27576 0.28250 0.29812 0.30384 Eigenvalues --- 0.30982 0.32069 0.33290 0.33977 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40706 0.40978 0.43201 Eigenvectors required to have negative eigenvalues: R16 R8 D89 D91 D95 1 0.55811 0.55808 0.17998 -0.17995 -0.14544 D98 R23 D87 D85 D11 1 0.14541 -0.13254 0.11200 -0.11200 -0.10534 RFO step: Lambda0=3.128387875D-06 Lambda=-2.23983963D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00857156 RMS(Int)= 0.00007658 Iteration 2 RMS(Cart)= 0.00006854 RMS(Int)= 0.00004347 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65895 -0.00009 0.00000 0.00189 0.00188 2.66083 R2 2.61927 0.00101 0.00000 0.00046 0.00045 2.61973 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 2.61927 0.00101 0.00000 0.00047 0.00046 2.61973 R5 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R6 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R7 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R8 4.35634 0.00064 0.00000 0.02330 0.02332 4.37966 R9 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R10 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R11 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R12 2.86223 0.00009 0.00000 0.00073 0.00070 2.86294 R13 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R14 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R15 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R16 4.35615 0.00064 0.00000 0.02356 0.02358 4.37973 R17 4.42368 0.00052 0.00000 -0.00030 -0.00031 4.42337 R18 4.42322 0.00052 0.00000 0.00010 0.00009 4.42331 R19 2.07450 0.00027 0.00000 0.00176 0.00179 2.07629 R20 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R21 2.69199 -0.00013 0.00000 0.00079 0.00076 2.69275 R22 2.69199 -0.00013 0.00000 0.00080 0.00077 2.69275 R23 2.62246 0.00089 0.00000 0.00196 0.00205 2.62451 R24 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R25 2.63126 0.00053 0.00000 0.00102 0.00109 2.63235 R26 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R27 2.63125 0.00053 0.00000 0.00104 0.00111 2.63236 A1 2.06747 -0.00010 0.00000 0.00027 0.00027 2.06774 A2 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A3 2.09917 0.00008 0.00000 0.00009 0.00009 2.09926 A4 2.06748 -0.00010 0.00000 0.00026 0.00026 2.06773 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 2.09996 -0.00011 0.00000 -0.00062 -0.00062 2.09934 A8 2.08146 -0.00005 0.00000 -0.00067 -0.00071 2.08076 A9 1.72254 0.00058 0.00000 0.00441 0.00443 1.72697 A10 2.01861 0.00000 0.00000 -0.00183 -0.00182 2.01679 A11 1.63777 -0.00025 0.00000 -0.00360 -0.00361 1.63415 A12 1.73299 0.00002 0.00000 0.00632 0.00631 1.73930 A13 1.96725 0.00007 0.00000 0.00050 0.00050 1.96775 A14 1.87826 -0.00003 0.00000 0.00159 0.00160 1.87986 A15 1.91482 0.00000 0.00000 -0.00493 -0.00496 1.90986 A16 1.90709 0.00000 0.00000 0.00005 0.00003 1.90712 A17 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94986 A18 1.84366 0.00003 0.00000 0.00028 0.00030 1.84396 A19 1.96725 0.00007 0.00000 0.00050 0.00051 1.96775 A20 1.90709 0.00000 0.00000 0.00005 0.00003 1.90712 A21 1.94733 -0.00006 0.00000 0.00253 0.00253 1.94986 A22 1.87825 -0.00003 0.00000 0.00160 0.00162 1.87986 A23 1.91483 0.00000 0.00000 -0.00494 -0.00496 1.90987 A24 1.84367 0.00003 0.00000 0.00027 0.00028 1.84395 A25 2.09994 -0.00011 0.00000 -0.00059 -0.00059 2.09935 A26 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A27 1.72260 0.00058 0.00000 0.00434 0.00436 1.72696 A28 2.01861 0.00000 0.00000 -0.00183 -0.00182 2.01680 A29 1.63780 -0.00025 0.00000 -0.00365 -0.00366 1.63414 A30 1.73295 0.00002 0.00000 0.00633 0.00632 1.73927 A31 2.15627 0.00021 0.00000 -0.00148 -0.00151 2.15476 A32 2.15645 0.00021 0.00000 -0.00164 -0.00167 2.15478 A33 1.92299 0.00018 0.00000 -0.00303 -0.00309 1.91990 A34 1.91639 -0.00023 0.00000 0.00260 0.00271 1.91910 A35 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91910 A36 1.91598 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A37 1.91598 -0.00005 0.00000 -0.00022 -0.00019 1.91579 A38 1.87553 0.00038 0.00000 -0.00166 -0.00189 1.87364 A39 1.86577 -0.00010 0.00000 -0.00147 -0.00148 1.86429 A40 1.54505 0.00016 0.00000 -0.00004 -0.00008 1.54497 A41 1.84232 0.00054 0.00000 0.01947 0.01951 1.86183 A42 2.22743 -0.00024 0.00000 -0.00793 -0.00793 2.21949 A43 1.90341 -0.00017 0.00000 -0.00079 -0.00090 1.90251 A44 1.99573 0.00010 0.00000 -0.00078 -0.00084 1.99489 A45 1.86573 -0.00010 0.00000 -0.00141 -0.00142 1.86431 A46 1.54507 0.00016 0.00000 -0.00001 -0.00004 1.54502 A47 1.84229 0.00054 0.00000 0.01950 0.01954 1.86183 A48 2.22744 -0.00024 0.00000 -0.00796 -0.00796 2.21947 A49 1.90342 -0.00017 0.00000 -0.00081 -0.00093 1.90249 A50 1.99574 0.00010 0.00000 -0.00080 -0.00086 1.99488 A51 1.05866 -0.00018 0.00000 0.00263 0.00262 1.06128 A52 1.80833 0.00013 0.00000 0.01431 0.01426 1.82260 A53 1.80839 0.00013 0.00000 0.01427 0.01423 1.82261 A54 1.86683 -0.00004 0.00000 -0.00115 -0.00137 1.86546 A55 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 D1 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D2 -2.90052 0.00009 0.00000 0.00128 0.00128 -2.89924 D3 2.90050 -0.00009 0.00000 -0.00129 -0.00129 2.89921 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D5 -0.59928 -0.00025 0.00000 0.00050 0.00050 -0.59878 D6 2.98745 0.00015 0.00000 0.00874 0.00874 2.99619 D7 1.14023 -0.00022 0.00000 -0.00129 -0.00130 1.13894 D8 2.78459 -0.00015 0.00000 0.00187 0.00188 2.78648 D9 0.08814 0.00025 0.00000 0.01012 0.01012 0.09826 D10 -1.75908 -0.00012 0.00000 0.00009 0.00008 -1.75899 D11 0.59924 0.00025 0.00000 -0.00042 -0.00043 0.59881 D12 -2.98743 -0.00015 0.00000 -0.00879 -0.00879 -2.99621 D13 -1.14021 0.00022 0.00000 0.00127 0.00128 -1.13893 D14 -2.78462 0.00015 0.00000 -0.00183 -0.00183 -2.78646 D15 -0.08811 -0.00025 0.00000 -0.01019 -0.01019 -0.09830 D16 1.75912 0.00012 0.00000 -0.00013 -0.00013 1.75899 D17 -0.56750 -0.00029 0.00000 0.00031 0.00031 -0.56719 D18 1.53647 -0.00027 0.00000 0.00174 0.00174 1.53821 D19 -2.74895 -0.00025 0.00000 0.00041 0.00041 -2.74854 D20 3.00390 0.00011 0.00000 0.00812 0.00812 3.01201 D21 -1.17533 0.00013 0.00000 0.00955 0.00955 -1.16578 D22 0.82244 0.00014 0.00000 0.00821 0.00822 0.83066 D23 1.21972 0.00022 0.00000 0.00316 0.00317 1.22289 D24 -2.95951 0.00023 0.00000 0.00460 0.00461 -2.95490 D25 -0.96174 0.00025 0.00000 0.00326 0.00328 -0.95846 D26 0.98816 -0.00011 0.00000 -0.00182 -0.00182 0.98634 D27 -1.26471 0.00010 0.00000 0.00698 0.00698 -1.25773 D28 3.01322 -0.00010 0.00000 0.00585 0.00583 3.01905 D29 -1.13193 -0.00004 0.00000 -0.00115 -0.00114 -1.13307 D30 2.89839 0.00017 0.00000 0.00765 0.00766 2.90605 D31 0.89313 -0.00003 0.00000 0.00652 0.00651 0.89964 D32 3.11289 0.00001 0.00000 0.00051 0.00053 3.11343 D33 0.86003 0.00022 0.00000 0.00931 0.00934 0.86936 D34 -1.14523 0.00002 0.00000 0.00818 0.00819 -1.13705 D35 -0.00008 0.00000 0.00000 0.00009 0.00009 0.00001 D36 2.08726 0.00000 0.00000 0.00246 0.00248 2.08974 D37 -2.16371 0.00000 0.00000 0.00430 0.00433 -2.15938 D38 -2.08744 0.00000 0.00000 -0.00225 -0.00227 -2.08971 D39 -0.00010 0.00000 0.00000 0.00011 0.00011 0.00002 D40 2.03212 0.00000 0.00000 0.00195 0.00197 2.03408 D41 2.16354 0.00000 0.00000 -0.00411 -0.00414 2.15940 D42 -2.03230 0.00000 0.00000 -0.00174 -0.00176 -2.03406 D43 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00001 D44 1.77455 0.00015 0.00000 0.00488 0.00484 1.77939 D45 -0.41835 0.00011 0.00000 0.00607 0.00605 -0.41230 D46 -2.48881 0.00013 0.00000 0.00449 0.00447 -2.48433 D47 0.56762 0.00029 0.00000 -0.00047 -0.00047 0.56715 D48 -3.00383 -0.00011 0.00000 -0.00816 -0.00816 -3.01199 D49 -1.21967 -0.00022 0.00000 -0.00322 -0.00323 -1.22290 D50 -1.53633 0.00027 0.00000 -0.00191 -0.00191 -1.53824 D51 1.17540 -0.00013 0.00000 -0.00960 -0.00960 1.16580 D52 2.95956 -0.00023 0.00000 -0.00466 -0.00467 2.95489 D53 2.74908 0.00025 0.00000 -0.00056 -0.00057 2.74851 D54 -0.82237 -0.00014 0.00000 -0.00825 -0.00826 -0.83063 D55 0.96179 -0.00025 0.00000 -0.00331 -0.00333 0.95846 D56 0.41839 -0.00011 0.00000 -0.00614 -0.00612 0.41227 D57 -1.77451 -0.00016 0.00000 -0.00495 -0.00491 -1.77942 D58 2.48885 -0.00013 0.00000 -0.00457 -0.00455 2.48430 D59 -0.98804 0.00011 0.00000 0.00173 0.00173 -0.98631 D60 1.26482 -0.00010 0.00000 -0.00706 -0.00707 1.25775 D61 -3.01313 0.00010 0.00000 -0.00592 -0.00590 -3.01903 D62 1.13204 0.00004 0.00000 0.00107 0.00106 1.13310 D63 -2.89829 -0.00017 0.00000 -0.00772 -0.00774 -2.90603 D64 -0.89304 0.00003 0.00000 -0.00658 -0.00658 -0.89962 D65 -3.11278 -0.00001 0.00000 -0.00060 -0.00062 -3.11339 D66 -0.85992 -0.00022 0.00000 -0.00939 -0.00941 -0.86933 D67 1.14532 -0.00002 0.00000 -0.00825 -0.00825 1.13707 D68 -0.45306 0.00014 0.00000 0.00681 0.00678 -0.44627 D69 1.25992 0.00019 0.00000 0.01615 0.01616 1.27607 D70 0.45305 -0.00014 0.00000 -0.00679 -0.00676 0.44629 D71 -1.25984 -0.00019 0.00000 -0.01619 -0.01620 -1.27604 D72 2.59522 0.00007 0.00000 -0.00342 -0.00349 2.59173 D73 -2.59533 -0.00007 0.00000 0.00351 0.00358 -2.59175 D74 -1.57562 -0.00002 0.00000 -0.00396 -0.00395 -1.57957 D75 -0.48298 -0.00017 0.00000 0.00298 0.00311 -0.47986 D76 0.48285 0.00017 0.00000 -0.00287 -0.00301 0.47984 D77 1.57549 0.00002 0.00000 0.00406 0.00406 1.57955 D78 1.96274 -0.00043 0.00000 -0.03483 -0.03479 1.92795 D79 -2.20387 -0.00038 0.00000 -0.03707 -0.03702 -2.24088 D80 -0.12094 -0.00025 0.00000 -0.03843 -0.03845 -0.15939 D81 -1.96274 0.00043 0.00000 0.03483 0.03479 -1.92796 D82 2.20386 0.00038 0.00000 0.03707 0.03702 2.24088 D83 0.12093 0.00025 0.00000 0.03843 0.03845 0.15938 D84 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00001 D85 1.77229 0.00001 0.00000 -0.00488 -0.00489 1.76740 D86 -1.98399 -0.00049 0.00000 -0.02151 -0.02153 -2.00551 D87 -1.77244 -0.00001 0.00000 0.00507 0.00508 -1.76735 D88 -0.00008 0.00000 0.00000 0.00014 0.00014 0.00006 D89 2.52683 -0.00050 0.00000 -0.01650 -0.01649 2.51033 D90 1.98391 0.00049 0.00000 0.02157 0.02158 2.00549 D91 -2.52692 0.00050 0.00000 0.01663 0.01663 -2.51029 D92 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D93 1.92366 -0.00006 0.00000 -0.01621 -0.01615 1.90751 D94 -0.07557 -0.00013 0.00000 -0.02401 -0.02402 -0.09959 D95 -2.69193 0.00041 0.00000 -0.00713 -0.00710 -2.69902 D96 -1.92358 0.00006 0.00000 0.01614 0.01608 -1.90750 D97 0.07559 0.00013 0.00000 0.02401 0.02402 0.09961 D98 2.69200 -0.00041 0.00000 0.00701 0.00697 2.69898 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043364 0.001800 NO RMS Displacement 0.008558 0.001200 NO Predicted change in Energy=-1.122937D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275802 1.314759 0.068474 2 6 0 -0.275797 2.722812 0.068539 3 6 0 -1.218193 3.383681 0.841184 4 6 0 -1.668413 2.797901 2.163833 5 6 0 -1.668418 1.239476 2.163764 6 6 0 -1.218183 0.653817 0.841070 7 1 0 0.289713 0.774633 -0.688415 8 1 0 0.289727 3.263005 -0.688295 9 1 0 -1.320153 4.463850 0.746773 10 1 0 -0.981450 3.160529 2.941138 11 1 0 -0.981470 0.876774 2.941049 12 1 0 -1.320168 -0.426340 0.746540 13 1 0 -2.651824 0.834075 2.425879 14 1 0 -2.651813 3.203286 2.425993 15 6 0 -4.821807 2.018775 1.063715 16 6 0 -3.134789 1.324396 -0.276274 17 6 0 -3.134767 2.713228 -0.276218 18 1 0 -4.651603 2.018733 2.149177 19 1 0 -2.855590 0.673593 -1.088072 20 1 0 -2.855590 3.364073 -1.087993 21 1 0 -5.899394 2.018789 0.852488 22 8 0 -4.215592 3.166835 0.476417 23 8 0 -4.215609 0.870747 0.476332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408052 0.000000 3 C 2.401170 1.386304 0.000000 4 C 2.920549 2.516998 1.515004 0.000000 5 C 2.516999 2.920556 2.559206 1.558425 0.000000 6 C 1.386301 2.401173 2.729863 2.559200 1.515001 7 H 1.088313 2.165221 3.379435 4.007891 3.490742 8 H 2.165222 1.088313 2.151207 3.490741 4.007898 9 H 3.386374 2.140537 1.089071 2.214663 3.539173 10 H 3.486690 2.990212 2.125007 1.098918 2.183274 11 H 2.990231 3.486709 3.278727 2.183274 1.098919 12 H 2.140537 3.386377 3.812560 3.539170 2.214666 13 H 3.381404 3.843161 3.326717 2.211872 1.095510 14 H 3.843157 3.381405 2.144628 1.095509 2.211872 15 C 4.706623 4.706618 3.859860 3.429459 3.429471 16 C 2.879713 3.201297 3.026996 3.205558 2.848024 17 C 3.201282 2.879698 2.317617 2.848019 3.205563 18 H 4.896175 4.896168 3.919468 3.083300 3.083317 19 H 2.898964 3.491758 3.707785 4.061645 3.507710 20 H 3.491762 2.898985 2.530449 3.507750 4.061675 21 H 5.721461 5.721457 4.876136 4.497537 4.497547 22 O 4.372476 3.985663 3.027289 3.077597 3.612471 23 O 3.985670 4.372477 3.928416 3.612449 3.077591 6 7 8 9 10 6 C 0.000000 7 H 2.151202 0.000000 8 H 3.379440 2.488373 0.000000 9 H 3.812564 4.273378 2.468433 0.000000 10 H 3.278710 4.525706 3.846970 2.574608 0.000000 11 H 2.125007 3.846992 4.525724 4.218610 2.283755 12 H 1.089071 2.468430 4.273380 4.890190 4.218604 13 H 2.144631 4.284274 4.924481 4.215213 2.909989 14 H 3.326720 4.924476 4.284275 2.486388 1.748518 15 C 3.859894 5.544861 5.544856 4.282572 4.424552 16 C 2.317653 3.492752 3.956675 3.767718 4.284857 17 C 3.027012 3.956655 3.492738 2.721031 3.897209 18 H 3.919504 5.832350 5.832341 4.363931 3.924401 19 H 2.530430 3.172201 4.093641 4.482217 5.092326 20 H 3.707812 4.093628 3.172222 2.633143 4.448340 21 H 4.876168 6.498257 6.498254 5.192201 5.463718 22 O 3.928447 5.232326 4.654429 3.184165 4.066272 23 O 3.027318 4.654438 5.232333 4.622466 4.666707 11 12 13 14 15 11 H 0.000000 12 H 2.574624 0.000000 13 H 1.748515 2.486389 0.000000 14 H 2.909980 4.215213 2.369211 0.000000 15 C 4.424560 4.282599 2.822734 2.822718 0.000000 16 C 3.897219 2.721043 2.788423 3.326521 2.263573 17 C 4.284864 3.767717 3.326527 2.788431 2.263579 18 H 3.924412 4.363969 2.340746 2.340716 1.098725 19 H 4.448305 2.633091 3.523510 4.334688 3.210251 20 H 5.092362 4.482215 4.334709 3.523560 3.210246 21 H 5.463722 5.192224 3.798133 3.798123 1.098094 22 O 4.666726 4.622483 3.418705 2.499516 1.424941 23 O 4.066266 3.184183 2.499500 3.418680 1.424943 16 17 18 19 20 16 C 0.000000 17 C 1.388832 0.000000 18 H 2.943746 2.943749 0.000000 19 H 1.077271 2.212952 3.938889 0.000000 20 H 2.212944 1.077272 3.938892 2.690480 0.000000 21 H 3.065832 3.065842 1.799552 3.852281 3.852272 22 O 2.264787 1.392983 2.075179 3.242451 2.082279 23 O 1.392977 2.264793 2.075180 2.082278 3.242443 21 22 23 21 H 0.000000 22 O 2.072349 0.000000 23 O 2.072348 2.296088 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 -2.110581 0.703994 -0.723658 2 6 0 -2.110573 -0.704058 -0.723619 3 6 0 -1.194021 -1.364931 0.079511 4 6 0 -0.787437 -0.779172 1.416229 5 6 0 -0.787448 0.779254 1.416188 6 6 0 -1.194060 1.364932 0.079447 7 1 0 -2.650970 1.244129 -1.498680 8 1 0 -2.650959 -1.244244 -1.498606 9 1 0 -1.089006 -2.445098 -0.011524 10 1 0 -1.499525 -1.141822 2.170574 11 1 0 -1.499529 1.141933 2.170527 12 1 0 -1.089041 2.445092 -0.011666 13 1 0 0.186825 1.184661 1.710429 14 1 0 0.186838 -1.184550 1.710499 15 6 0 2.400337 0.000011 0.420159 16 6 0 0.758176 0.694396 -0.974437 17 6 0 0.758168 -0.694436 -0.974407 18 1 0 2.194618 0.000030 1.499453 19 1 0 0.505748 1.345211 -1.794944 20 1 0 0.505778 -1.345269 -1.794914 21 1 0 3.484274 0.000013 0.244393 22 8 0 1.813728 -1.148045 -0.186730 23 8 0 1.813720 1.148043 -0.186772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093583 1.0139442 0.9497336 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 650.6371866817 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\excersise2_TS_bernyTS_exo_opt_b3lyp_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000006 0.002109 0.000001 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) = -500.488665598 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 -0.000039500 -0.000064379 0.000006784 2 6 -0.000041305 0.000064081 0.000007135 3 6 0.000354064 -0.000045974 -0.000025591 4 6 -0.000000813 -0.000014099 0.000014621 5 6 -0.000000480 0.000014409 0.000016061 6 6 0.000351441 0.000045526 -0.000026579 7 1 0.000015926 -0.000007254 0.000024734 8 1 0.000015728 0.000007277 0.000024511 9 1 -0.000035169 -0.000006163 0.000011067 10 1 0.000023558 -0.000003138 -0.000048334 11 1 0.000023759 0.000003374 -0.000048403 12 1 -0.000033970 0.000005972 0.000011881 13 1 -0.000009612 0.000089385 0.000076397 14 1 -0.000009833 -0.000089354 0.000077209 15 6 -0.000090433 0.000000209 -0.000598816 16 6 -0.000280791 0.000243669 0.000052700 17 6 -0.000284237 -0.000244296 0.000052900 18 1 0.000194870 -0.000000154 -0.000110992 19 1 0.000050645 -0.000006366 0.000045448 20 1 0.000051875 0.000006631 0.000046685 21 1 0.000070255 0.000000142 -0.000028710 22 8 -0.000162836 -0.000156781 0.000209585 23 8 -0.000163141 0.000157281 0.000209707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598816 RMS 0.000132548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321547 RMS 0.000061764 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 --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03726 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08325 0.08866 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16218 Eigenvalues --- 0.16905 0.18875 0.22983 0.23904 0.25514 Eigenvalues --- 0.26025 0.27570 0.28223 0.29809 0.30384 Eigenvalues --- 0.30981 0.32065 0.33283 0.33971 0.35163 Eigenvalues --- 0.35183 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40970 0.43201 Eigenvectors required to have negative eigenvalues: R16 R8 D89 D91 D95 1 0.56342 0.56330 0.17302 -0.17296 -0.14702 D98 R23 D87 D85 D5 1 0.14696 -0.13291 0.11390 -0.11384 0.10520 RFO step: Lambda0=2.378055701D-06 Lambda=-7.92674572D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185830 RMS(Int)= 0.00000309 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 -0.00050 -0.00050 2.66034 R2 2.61973 -0.00006 0.00000 0.00044 0.00044 2.62016 R3 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R4 2.61973 -0.00006 0.00000 0.00041 0.00041 2.62015 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.86294 -0.00004 0.00000 0.00026 0.00026 2.86320 R7 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R8 4.37966 0.00024 0.00000 -0.00222 -0.00222 4.37745 R9 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R10 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R11 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R12 2.86294 -0.00004 0.00000 0.00028 0.00028 2.86321 R13 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R14 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R15 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R16 4.37973 0.00024 0.00000 -0.00255 -0.00255 4.37718 R17 4.42337 0.00003 0.00000 0.01164 0.01164 4.43501 R18 4.42331 0.00003 0.00000 0.01173 0.01173 4.43504 R19 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R20 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R21 2.69275 -0.00032 0.00000 -0.00111 -0.00111 2.69163 R22 2.69275 -0.00032 0.00000 -0.00113 -0.00113 2.69163 R23 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R24 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03577 R25 2.63235 -0.00001 0.00000 -0.00015 -0.00015 2.63220 R26 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R27 2.63236 -0.00001 0.00000 -0.00019 -0.00019 2.63217 A1 2.06774 -0.00002 0.00000 -0.00023 -0.00023 2.06751 A2 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A3 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A4 2.06773 -0.00002 0.00000 -0.00021 -0.00021 2.06753 A5 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A6 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A7 2.09934 0.00002 0.00000 -0.00030 -0.00031 2.09903 A8 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08072 A9 1.72697 0.00007 0.00000 0.00042 0.00042 1.72739 A10 2.01679 -0.00001 0.00000 -0.00040 -0.00040 2.01639 A11 1.63415 -0.00006 0.00000 0.00080 0.00080 1.63496 A12 1.73930 -0.00002 0.00000 0.00046 0.00046 1.73975 A13 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A14 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A15 1.90986 0.00000 0.00000 0.00061 0.00062 1.91048 A16 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90739 A17 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A18 1.84396 0.00003 0.00000 0.00036 0.00036 1.84432 A19 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A20 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A21 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A22 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A23 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A24 1.84395 0.00003 0.00000 0.00037 0.00037 1.84433 A25 2.09935 0.00002 0.00000 -0.00034 -0.00034 2.09900 A26 2.08076 -0.00001 0.00000 -0.00005 -0.00005 2.08071 A27 1.72696 0.00007 0.00000 0.00049 0.00049 1.72744 A28 2.01680 -0.00001 0.00000 -0.00042 -0.00042 2.01638 A29 1.63414 -0.00006 0.00000 0.00088 0.00088 1.63501 A30 1.73927 -0.00002 0.00000 0.00048 0.00048 1.73975 A31 2.15476 0.00002 0.00000 0.00107 0.00106 2.15583 A32 2.15478 0.00002 0.00000 0.00105 0.00104 2.15583 A33 1.91990 0.00011 0.00000 0.00079 0.00079 1.92068 A34 1.91910 -0.00013 0.00000 -0.00112 -0.00112 1.91799 A35 1.91910 -0.00013 0.00000 -0.00111 -0.00111 1.91799 A36 1.91579 -0.00001 0.00000 0.00037 0.00037 1.91617 A37 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A38 1.87364 0.00017 0.00000 0.00068 0.00068 1.87431 A39 1.86429 -0.00002 0.00000 -0.00001 -0.00001 1.86428 A40 1.54497 -0.00007 0.00000 -0.00025 -0.00025 1.54472 A41 1.86183 0.00011 0.00000 0.00300 0.00300 1.86483 A42 2.21949 0.00003 0.00000 -0.00105 -0.00105 2.21845 A43 1.90251 -0.00002 0.00000 -0.00028 -0.00028 1.90222 A44 1.99489 -0.00001 0.00000 -0.00017 -0.00017 1.99472 A45 1.86431 -0.00002 0.00000 -0.00009 -0.00009 1.86423 A46 1.54502 -0.00007 0.00000 -0.00038 -0.00038 1.54464 A47 1.86183 0.00011 0.00000 0.00299 0.00298 1.86481 A48 2.21947 0.00003 0.00000 -0.00098 -0.00098 2.21849 A49 1.90249 -0.00002 0.00000 -0.00024 -0.00024 1.90225 A50 1.99488 -0.00001 0.00000 -0.00013 -0.00014 1.99474 A51 1.06128 -0.00005 0.00000 -0.00403 -0.00402 1.05725 A52 1.82260 0.00011 0.00000 0.00108 0.00108 1.82368 A53 1.82261 0.00011 0.00000 0.00106 0.00105 1.82366 A54 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86545 A55 1.86546 -0.00006 0.00000 -0.00001 0.00000 1.86546 D1 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D2 -2.89924 -0.00001 0.00000 -0.00072 -0.00072 -2.89996 D3 2.89921 0.00001 0.00000 0.00078 0.00078 2.89999 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -0.59878 0.00001 0.00000 -0.00140 -0.00140 -0.60018 D6 2.99619 0.00000 0.00000 0.00071 0.00071 2.99690 D7 1.13894 -0.00002 0.00000 -0.00015 -0.00015 1.13879 D8 2.78648 0.00000 0.00000 -0.00216 -0.00216 2.78431 D9 0.09826 -0.00001 0.00000 -0.00005 -0.00005 0.09821 D10 -1.75899 -0.00003 0.00000 -0.00091 -0.00091 -1.75990 D11 0.59881 -0.00001 0.00000 0.00129 0.00129 0.60010 D12 -2.99621 0.00000 0.00000 -0.00064 -0.00064 -2.99686 D13 -1.13893 0.00002 0.00000 0.00016 0.00016 -1.13877 D14 -2.78646 0.00000 0.00000 0.00210 0.00210 -2.78435 D15 -0.09830 0.00001 0.00000 0.00017 0.00017 -0.09813 D16 1.75899 0.00003 0.00000 0.00097 0.00097 1.75995 D17 -0.56719 0.00000 0.00000 -0.00122 -0.00122 -0.56841 D18 1.53821 -0.00002 0.00000 -0.00113 -0.00113 1.53708 D19 -2.74854 0.00001 0.00000 -0.00050 -0.00050 -2.74904 D20 3.01201 -0.00001 0.00000 0.00056 0.00055 3.01257 D21 -1.16578 -0.00002 0.00000 0.00065 0.00065 -1.16513 D22 0.83066 0.00001 0.00000 0.00128 0.00128 0.83194 D23 1.22289 0.00005 0.00000 -0.00030 -0.00030 1.22260 D24 -2.95490 0.00003 0.00000 -0.00021 -0.00021 -2.95510 D25 -0.95846 0.00006 0.00000 0.00043 0.00043 -0.95803 D26 0.98634 0.00000 0.00000 0.00003 0.00003 0.98637 D27 -1.25773 0.00000 0.00000 0.00124 0.00124 -1.25649 D28 3.01905 0.00002 0.00000 0.00117 0.00117 3.02022 D29 -1.13307 -0.00002 0.00000 0.00009 0.00009 -1.13298 D30 2.90605 -0.00002 0.00000 0.00130 0.00130 2.90735 D31 0.89964 0.00000 0.00000 0.00123 0.00123 0.90087 D32 3.11343 0.00001 0.00000 0.00025 0.00025 3.11368 D33 0.86936 0.00001 0.00000 0.00146 0.00146 0.87082 D34 -1.13705 0.00003 0.00000 0.00139 0.00139 -1.13566 D35 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D36 2.08974 -0.00001 0.00000 -0.00026 -0.00026 2.08948 D37 -2.15938 0.00001 0.00000 -0.00012 -0.00012 -2.15950 D38 -2.08971 0.00001 0.00000 0.00011 0.00011 -2.08959 D39 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D40 2.03408 0.00002 0.00000 0.00006 0.00006 2.03415 D41 2.15940 -0.00001 0.00000 -0.00001 -0.00001 2.15939 D42 -2.03406 -0.00002 0.00000 -0.00020 -0.00020 -2.03426 D43 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D44 1.77939 -0.00005 0.00000 -0.00532 -0.00532 1.77407 D45 -0.41230 -0.00004 0.00000 -0.00497 -0.00497 -0.41727 D46 -2.48433 -0.00004 0.00000 -0.00507 -0.00507 -2.48940 D47 0.56715 0.00000 0.00000 0.00135 0.00136 0.56851 D48 -3.01199 0.00001 0.00000 -0.00059 -0.00059 -3.01258 D49 -1.22290 -0.00005 0.00000 0.00031 0.00031 -1.22259 D50 -1.53824 0.00002 0.00000 0.00127 0.00127 -1.53698 D51 1.16580 0.00002 0.00000 -0.00068 -0.00068 1.16512 D52 2.95489 -0.00003 0.00000 0.00022 0.00022 2.95511 D53 2.74851 -0.00001 0.00000 0.00063 0.00063 2.74914 D54 -0.83063 -0.00001 0.00000 -0.00132 -0.00132 -0.83195 D55 0.95846 -0.00006 0.00000 -0.00041 -0.00042 0.95804 D56 0.41227 0.00004 0.00000 0.00509 0.00509 0.41736 D57 -1.77942 0.00005 0.00000 0.00544 0.00544 -1.77398 D58 2.48430 0.00004 0.00000 0.00519 0.00519 2.48950 D59 -0.98631 0.00000 0.00000 -0.00007 -0.00007 -0.98638 D60 1.25775 0.00000 0.00000 -0.00128 -0.00128 1.25647 D61 -3.01903 -0.00002 0.00000 -0.00120 -0.00121 -3.02023 D62 1.13310 0.00002 0.00000 -0.00014 -0.00014 1.13296 D63 -2.90603 0.00002 0.00000 -0.00135 -0.00135 -2.90738 D64 -0.89962 0.00000 0.00000 -0.00127 -0.00128 -0.90090 D65 -3.11339 -0.00001 0.00000 -0.00030 -0.00030 -3.11369 D66 -0.86933 -0.00001 0.00000 -0.00151 -0.00151 -0.87084 D67 1.13707 -0.00003 0.00000 -0.00143 -0.00143 1.13564 D68 -0.44627 -0.00004 0.00000 -0.00512 -0.00512 -0.45139 D69 1.27607 0.00002 0.00000 -0.00517 -0.00517 1.27090 D70 0.44629 0.00004 0.00000 0.00507 0.00506 0.45135 D71 -1.27604 -0.00002 0.00000 0.00507 0.00507 -1.27096 D72 2.59173 0.00001 0.00000 0.00195 0.00195 2.59368 D73 -2.59175 -0.00001 0.00000 -0.00192 -0.00192 -2.59367 D74 -1.57957 -0.00001 0.00000 0.00220 0.00220 -1.57737 D75 -0.47986 -0.00003 0.00000 -0.00167 -0.00167 -0.48153 D76 0.47984 0.00003 0.00000 0.00169 0.00169 0.48153 D77 1.57955 0.00002 0.00000 -0.00219 -0.00218 1.57737 D78 1.92795 -0.00007 0.00000 -0.00086 -0.00086 1.92709 D79 -2.24088 -0.00002 0.00000 -0.00036 -0.00036 -2.24125 D80 -0.15939 0.00006 0.00000 0.00070 0.00070 -0.15869 D81 -1.92796 0.00007 0.00000 0.00090 0.00090 -1.92706 D82 2.24088 0.00002 0.00000 0.00038 0.00039 2.24126 D83 0.15938 -0.00006 0.00000 -0.00067 -0.00067 0.15871 D84 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D85 1.76740 -0.00010 0.00000 -0.00102 -0.00102 1.76638 D86 -2.00551 -0.00011 0.00000 -0.00330 -0.00330 -2.00882 D87 -1.76735 0.00010 0.00000 0.00084 0.00084 -1.76651 D88 0.00006 0.00000 0.00000 -0.00019 -0.00019 -0.00013 D89 2.51033 -0.00001 0.00000 -0.00248 -0.00248 2.50785 D90 2.00549 0.00011 0.00000 0.00337 0.00337 2.00886 D91 -2.51029 0.00001 0.00000 0.00234 0.00234 -2.50795 D92 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D93 1.90751 0.00008 0.00000 0.00185 0.00185 1.90936 D94 -0.09959 0.00005 0.00000 0.00044 0.00044 -0.09915 D95 -2.69902 0.00005 0.00000 0.00296 0.00296 -2.69606 D96 -1.90750 -0.00008 0.00000 -0.00186 -0.00186 -1.90935 D97 0.09961 -0.00005 0.00000 -0.00052 -0.00052 0.09909 D98 2.69898 -0.00004 0.00000 -0.00282 -0.00282 2.69616 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009828 0.001800 NO RMS Displacement 0.001858 0.001200 NO Predicted change in Energy=-2.774263D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276055 1.314883 0.067707 2 6 0 -0.276028 2.722673 0.067779 3 6 0 -1.218296 3.383405 0.841089 4 6 0 -1.666314 2.797806 2.164723 5 6 0 -1.666328 1.239612 2.164648 6 6 0 -1.218390 0.654127 0.840930 7 1 0 0.289577 0.774477 -0.688878 8 1 0 0.289626 3.263133 -0.688752 9 1 0 -1.320012 4.463656 0.747284 10 1 0 -0.977959 3.160689 2.940623 11 1 0 -0.977935 0.876640 2.940470 12 1 0 -1.320127 -0.426116 0.747044 13 1 0 -2.649586 0.835048 2.428659 14 1 0 -2.649579 3.202365 2.428721 15 6 0 -4.825130 2.018742 1.060785 16 6 0 -3.134880 1.324205 -0.274114 17 6 0 -3.134911 2.713395 -0.274074 18 1 0 -4.656388 2.018703 2.146400 19 1 0 -2.855466 0.674292 -1.086571 20 1 0 -2.855428 3.363401 -1.086427 21 1 0 -5.902180 2.018752 0.847287 22 8 0 -4.217597 3.166620 0.475929 23 8 0 -4.217594 0.870918 0.475837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407790 0.000000 3 C 2.400983 1.386523 0.000000 4 C 2.920506 2.517085 1.515141 0.000000 5 C 2.517079 2.920490 2.558982 1.558194 0.000000 6 C 1.386531 2.400978 2.729279 2.558990 1.515147 7 H 1.088301 2.165157 3.379495 4.007794 3.490634 8 H 2.165156 1.088302 2.151444 3.490638 4.007778 9 H 3.386214 2.140713 1.089077 2.214524 3.538830 10 H 3.486160 2.989615 2.124948 1.098880 2.183237 11 H 2.989558 3.486095 3.278573 2.183238 1.098879 12 H 2.140716 3.386209 3.812042 3.538832 2.214522 13 H 3.382010 3.843262 3.326123 2.211087 1.095523 14 H 3.843253 3.381997 2.145209 1.095524 2.211090 15 C 4.709108 4.709130 3.862619 3.435657 3.435634 16 C 2.879203 3.200881 3.026100 3.205638 2.848045 17 C 3.200892 2.879264 2.316445 2.848093 3.205641 18 H 4.899351 4.899367 3.922591 3.089964 3.089947 19 H 2.897598 3.490256 3.706142 4.061318 3.507714 20 H 3.490218 2.897591 2.529016 3.507687 4.061272 21 H 5.723326 5.723349 4.878635 4.503901 4.503880 22 O 4.373937 3.987436 3.029215 3.081736 3.615813 23 O 3.987406 4.373952 3.929604 3.615835 3.081716 6 7 8 9 10 6 C 0.000000 7 H 2.151456 0.000000 8 H 3.379490 2.488655 0.000000 9 H 3.812035 4.273568 2.468683 0.000000 10 H 3.278624 4.524813 3.845729 2.573997 0.000000 11 H 2.124947 3.845671 4.524744 4.218266 2.284049 12 H 1.089077 2.468692 4.273567 4.889772 4.218298 13 H 2.145213 4.285019 4.924715 4.214450 2.909476 14 H 3.326094 4.924704 4.285005 2.487134 1.748741 15 C 3.862522 5.547048 5.547082 4.285060 4.431541 16 C 2.316303 3.493012 3.957096 3.767380 4.284801 17 C 3.026032 3.957092 3.493083 2.720376 3.897023 18 H 3.922518 5.835192 5.835216 4.366546 3.932653 19 H 2.528968 3.171670 4.092916 4.481062 5.091708 20 H 3.706045 4.092875 3.171682 2.632596 4.447821 21 H 4.878537 6.499682 6.499720 5.194595 5.471199 22 O 3.929515 5.233903 4.656271 3.186210 4.070627 23 O 3.029111 4.656227 5.233927 4.623574 4.670488 11 12 13 14 15 11 H 0.000000 12 H 2.573982 0.000000 13 H 1.748742 2.487132 0.000000 14 H 2.909515 4.214423 2.367317 0.000000 15 C 4.431537 4.284951 2.829346 2.829352 0.000000 16 C 3.896957 2.720241 2.789224 3.326909 2.263025 17 C 4.284799 3.767313 3.326935 2.789219 2.263014 18 H 3.932667 4.366460 2.346905 2.346922 1.098650 19 H 4.447822 2.632547 3.524922 4.334838 3.209090 20 H 5.091646 4.480983 4.334833 3.524851 3.209105 21 H 5.471199 5.194481 3.805425 3.805428 1.098006 22 O 4.670480 4.623482 3.421702 2.504667 1.424352 23 O 4.070607 3.186089 2.504686 3.421707 1.424347 16 17 18 19 20 16 C 0.000000 17 C 1.389190 0.000000 18 H 2.942142 2.942139 0.000000 19 H 1.077285 2.212731 3.937367 0.000000 20 H 2.212752 1.077282 3.937365 2.689109 0.000000 21 H 3.065597 3.065576 1.799914 3.850954 3.850978 22 O 2.264804 1.392884 2.073819 3.241682 2.082110 23 O 1.392898 2.264794 2.073820 2.082108 3.241703 21 22 23 21 H 0.000000 22 O 2.072034 0.000000 23 O 2.072035 2.295702 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 -2.110175 0.703968 -0.725726 2 6 0 -2.110216 -0.703822 -0.725793 3 6 0 -1.194344 -1.364641 0.078533 4 6 0 -0.790840 -0.779177 1.416468 5 6 0 -0.790810 0.779017 1.416546 6 6 0 -1.194221 1.364637 0.078645 7 1 0 -2.650181 1.244455 -1.500752 8 1 0 -2.650257 -1.244201 -1.500873 9 1 0 -1.089557 -2.444884 -0.011924 10 1 0 -1.504763 -1.142128 2.168876 11 1 0 -1.504762 1.141921 2.168946 12 1 0 -1.089391 2.444888 -0.011680 13 1 0 0.183072 1.183543 1.713334 14 1 0 0.183042 -1.183774 1.713163 15 6 0 2.403136 -0.000042 0.418869 16 6 0 0.758483 0.694646 -0.971745 17 6 0 0.758501 -0.694545 -0.971840 18 1 0 2.198181 -0.000108 1.498233 19 1 0 0.506403 1.344641 -1.793028 20 1 0 0.506338 -1.344468 -1.793150 21 1 0 3.486724 -0.000045 0.241512 22 8 0 1.815494 -1.147856 -0.186091 23 8 0 1.815513 1.147846 -0.185958 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100658 1.0129574 0.9488536 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 650.5603317141 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\excersise2_TS_bernyTS_exo_opt_b3lyp_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 0.000344 0.000009 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) = -500.488668687 A.U. after 9 cycles NFock= 9 Conv=0.42D-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 -0.000034536 -0.000053073 0.000005350 2 6 -0.000031422 0.000052500 0.000004448 3 6 0.000101901 -0.000009631 0.000022667 4 6 -0.000006312 0.000002115 -0.000035310 5 6 -0.000006532 -0.000002454 -0.000036309 6 6 0.000105862 0.000010765 0.000023608 7 1 0.000004806 -0.000004488 0.000007990 8 1 0.000004894 0.000004334 0.000008120 9 1 -0.000027802 -0.000005768 -0.000013806 10 1 0.000011974 0.000000271 -0.000006413 11 1 0.000012164 -0.000000341 -0.000006329 12 1 -0.000028766 0.000005878 -0.000014345 13 1 0.000003200 0.000010203 0.000047031 14 1 0.000003578 -0.000010325 0.000046651 15 6 -0.000095465 -0.000000125 -0.000002993 16 6 -0.000056970 0.000131076 -0.000035647 17 6 -0.000051118 -0.000130573 -0.000033115 18 1 0.000016627 0.000000080 0.000010626 19 1 0.000023813 -0.000017770 0.000032256 20 1 0.000022567 0.000017796 0.000031198 21 1 0.000003100 -0.000000243 -0.000014744 22 8 0.000011606 0.000069862 -0.000020744 23 8 0.000012831 -0.000070088 -0.000020189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131076 RMS 0.000039463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049815 RMS 0.000012898 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 --- -0.04019 0.00052 0.00103 0.00208 0.00369 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02906 0.03107 0.03310 0.03318 0.03726 Eigenvalues --- 0.04103 0.04285 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05479 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08875 0.09330 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16190 Eigenvalues --- 0.16905 0.18892 0.23026 0.23904 0.25516 Eigenvalues --- 0.26022 0.27566 0.28223 0.29801 0.30384 Eigenvalues --- 0.30980 0.32063 0.33287 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40977 0.43195 Eigenvectors required to have negative eigenvalues: R8 R16 D91 D89 D98 1 0.56721 0.56616 -0.16942 0.16903 0.14609 D95 R23 D85 D87 D11 1 -0.14571 -0.13202 -0.11811 0.11758 -0.10480 RFO step: Lambda0=2.265705730D-07 Lambda=-9.86231198D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116192 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 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 2.62016 -0.00004 0.00000 0.00013 0.00013 2.62030 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62015 -0.00004 0.00000 0.00022 0.00022 2.62037 R5 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R6 2.86320 -0.00001 0.00000 -0.00003 -0.00003 2.86318 R7 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R8 4.37745 0.00004 0.00000 -0.00240 -0.00240 4.37505 R9 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R10 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R11 2.07024 0.00002 0.00000 0.00002 0.00002 2.07026 R12 2.86321 -0.00001 0.00000 -0.00009 -0.00009 2.86312 R13 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R14 2.07024 0.00002 0.00000 0.00004 0.00004 2.07028 R15 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R16 4.37718 0.00004 0.00000 -0.00095 -0.00095 4.37623 R17 4.43501 0.00001 0.00000 0.00852 0.00852 4.44353 R18 4.43504 0.00002 0.00000 0.00857 0.00857 4.44361 R19 2.07615 0.00005 0.00000 0.00002 0.00002 2.07617 R20 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R21 2.69163 0.00003 0.00000 0.00031 0.00031 2.69194 R22 2.69163 0.00003 0.00000 0.00036 0.00036 2.69199 R23 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R24 2.03577 -0.00001 0.00000 -0.00004 -0.00004 2.03573 R25 2.63220 0.00002 0.00000 -0.00003 -0.00003 2.63217 R26 2.03577 -0.00001 0.00000 -0.00001 -0.00001 2.03576 R27 2.63217 0.00002 0.00000 0.00013 0.00013 2.63230 A1 2.06751 0.00000 0.00000 -0.00006 -0.00006 2.06745 A2 2.09046 0.00000 0.00000 0.00008 0.00008 2.09053 A3 2.09935 0.00000 0.00000 0.00002 0.00002 2.09937 A4 2.06753 0.00000 0.00000 -0.00017 -0.00017 2.06736 A5 2.09045 0.00001 0.00000 0.00009 0.00009 2.09055 A6 2.09934 0.00000 0.00000 0.00007 0.00007 2.09941 A7 2.09903 0.00000 0.00000 -0.00041 -0.00041 2.09862 A8 2.08072 0.00000 0.00000 0.00012 0.00012 2.08084 A9 1.72739 0.00000 0.00000 0.00009 0.00009 1.72749 A10 2.01639 0.00000 0.00000 0.00000 0.00000 2.01639 A11 1.63496 0.00000 0.00000 0.00107 0.00107 1.63603 A12 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A13 1.96758 0.00000 0.00000 -0.00005 -0.00005 1.96753 A14 1.87966 -0.00001 0.00000 -0.00028 -0.00028 1.87938 A15 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A16 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90728 A17 1.94904 -0.00001 0.00000 -0.00015 -0.00015 1.94889 A18 1.84432 0.00000 0.00000 -0.00006 -0.00006 1.84426 A19 1.96759 0.00000 0.00000 -0.00007 -0.00007 1.96752 A20 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A21 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94890 A22 1.87965 -0.00001 0.00000 -0.00022 -0.00022 1.87943 A23 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A24 1.84433 0.00000 0.00000 -0.00009 -0.00009 1.84424 A25 2.09900 0.00000 0.00000 -0.00026 -0.00026 2.09874 A26 2.08071 0.00000 0.00000 0.00017 0.00017 2.08088 A27 1.72744 0.00000 0.00000 -0.00020 -0.00020 1.72725 A28 2.01638 0.00000 0.00000 0.00006 0.00007 2.01645 A29 1.63501 0.00000 0.00000 0.00075 0.00075 1.63577 A30 1.73975 -0.00001 0.00000 -0.00050 -0.00050 1.73925 A31 2.15583 0.00001 0.00000 0.00007 0.00006 2.15589 A32 2.15583 0.00001 0.00000 -0.00002 -0.00003 2.15580 A33 1.92068 0.00002 0.00000 0.00022 0.00022 1.92090 A34 1.91799 -0.00001 0.00000 -0.00007 -0.00007 1.91792 A35 1.91799 -0.00001 0.00000 -0.00011 -0.00011 1.91788 A36 1.91617 0.00000 0.00000 0.00000 0.00000 1.91616 A37 1.91617 0.00000 0.00000 -0.00004 -0.00004 1.91613 A38 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A39 1.86428 0.00000 0.00000 -0.00010 -0.00010 1.86418 A40 1.54472 -0.00002 0.00000 -0.00075 -0.00075 1.54397 A41 1.86483 0.00000 0.00000 0.00069 0.00069 1.86552 A42 2.21845 0.00001 0.00000 0.00010 0.00010 2.21855 A43 1.90222 0.00002 0.00000 0.00017 0.00017 1.90239 A44 1.99472 -0.00002 0.00000 -0.00013 -0.00013 1.99459 A45 1.86423 0.00000 0.00000 0.00022 0.00022 1.86445 A46 1.54464 -0.00002 0.00000 -0.00028 -0.00027 1.54436 A47 1.86481 0.00000 0.00000 0.00078 0.00077 1.86559 A48 2.21849 0.00001 0.00000 -0.00014 -0.00014 2.21835 A49 1.90225 0.00002 0.00000 0.00001 0.00001 1.90227 A50 1.99474 -0.00002 0.00000 -0.00028 -0.00028 1.99446 A51 1.05725 -0.00001 0.00000 -0.00240 -0.00240 1.05485 A52 1.82368 0.00001 0.00000 -0.00017 -0.00018 1.82350 A53 1.82366 0.00001 0.00000 -0.00010 -0.00010 1.82356 A54 1.86545 -0.00001 0.00000 0.00002 0.00002 1.86547 A55 1.86546 -0.00001 0.00000 -0.00001 -0.00001 1.86545 D1 0.00003 0.00000 0.00000 -0.00019 -0.00019 -0.00016 D2 -2.89996 0.00000 0.00000 -0.00016 -0.00016 -2.90012 D3 2.89999 0.00000 0.00000 -0.00003 -0.00003 2.89996 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.60018 0.00000 0.00000 -0.00073 -0.00073 -0.60091 D6 2.99690 -0.00001 0.00000 -0.00068 -0.00068 2.99621 D7 1.13879 0.00000 0.00000 -0.00002 -0.00002 1.13876 D8 2.78431 0.00000 0.00000 -0.00090 -0.00090 2.78342 D9 0.09821 -0.00001 0.00000 -0.00085 -0.00085 0.09735 D10 -1.75990 0.00000 0.00000 -0.00019 -0.00019 -1.76010 D11 0.60010 0.00000 0.00000 0.00117 0.00117 0.60128 D12 -2.99686 0.00001 0.00000 0.00044 0.00044 -2.99642 D13 -1.13877 0.00000 0.00000 -0.00005 -0.00005 -1.13882 D14 -2.78435 0.00000 0.00000 0.00114 0.00114 -2.78321 D15 -0.09813 0.00001 0.00000 0.00041 0.00041 -0.09772 D16 1.75995 0.00000 0.00000 -0.00008 -0.00008 1.75987 D17 -0.56841 0.00000 0.00000 -0.00122 -0.00122 -0.56963 D18 1.53708 0.00000 0.00000 -0.00158 -0.00158 1.53550 D19 -2.74904 0.00000 0.00000 -0.00147 -0.00147 -2.75051 D20 3.01257 -0.00001 0.00000 -0.00055 -0.00055 3.01202 D21 -1.16513 -0.00001 0.00000 -0.00090 -0.00090 -1.16604 D22 0.83194 -0.00001 0.00000 -0.00080 -0.00080 0.83114 D23 1.22260 0.00000 0.00000 -0.00054 -0.00054 1.22206 D24 -2.95510 0.00000 0.00000 -0.00089 -0.00089 -2.95600 D25 -0.95803 0.00000 0.00000 -0.00079 -0.00078 -0.95882 D26 0.98637 0.00000 0.00000 0.00016 0.00016 0.98653 D27 -1.25649 0.00000 0.00000 0.00037 0.00037 -1.25612 D28 3.02022 0.00002 0.00000 0.00066 0.00066 3.02088 D29 -1.13298 0.00000 0.00000 0.00033 0.00033 -1.13265 D30 2.90735 -0.00001 0.00000 0.00053 0.00053 2.90789 D31 0.90087 0.00002 0.00000 0.00083 0.00083 0.90171 D32 3.11368 0.00000 0.00000 0.00017 0.00017 3.11385 D33 0.87082 -0.00001 0.00000 0.00038 0.00038 0.87120 D34 -1.13566 0.00002 0.00000 0.00067 0.00067 -1.13499 D35 -0.00005 0.00000 0.00000 0.00034 0.00034 0.00028 D36 2.08948 -0.00001 0.00000 -0.00007 -0.00007 2.08941 D37 -2.15950 -0.00001 0.00000 -0.00034 -0.00034 -2.15983 D38 -2.08959 0.00001 0.00000 0.00079 0.00079 -2.08880 D39 -0.00006 0.00000 0.00000 0.00039 0.00039 0.00033 D40 2.03415 0.00000 0.00000 0.00012 0.00012 2.03427 D41 2.15939 0.00001 0.00000 0.00102 0.00102 2.16041 D42 -2.03426 0.00000 0.00000 0.00061 0.00061 -2.03365 D43 -0.00005 0.00000 0.00000 0.00035 0.00035 0.00029 D44 1.77407 -0.00001 0.00000 -0.00357 -0.00357 1.77050 D45 -0.41727 -0.00001 0.00000 -0.00387 -0.00387 -0.42114 D46 -2.48940 -0.00001 0.00000 -0.00362 -0.00362 -2.49303 D47 0.56851 0.00000 0.00000 0.00060 0.00060 0.56911 D48 -3.01258 0.00001 0.00000 0.00059 0.00059 -3.01199 D49 -1.22259 0.00000 0.00000 0.00042 0.00042 -1.22216 D50 -1.53698 0.00000 0.00000 0.00094 0.00094 -1.53604 D51 1.16512 0.00001 0.00000 0.00093 0.00093 1.16605 D52 2.95511 0.00000 0.00000 0.00076 0.00076 2.95588 D53 2.74914 0.00000 0.00000 0.00085 0.00085 2.74998 D54 -0.83195 0.00001 0.00000 0.00084 0.00083 -0.83112 D55 0.95804 0.00000 0.00000 0.00067 0.00067 0.95871 D56 0.41736 0.00001 0.00000 0.00334 0.00334 0.42070 D57 -1.77398 0.00001 0.00000 0.00306 0.00306 -1.77092 D58 2.48950 0.00001 0.00000 0.00307 0.00307 2.49257 D59 -0.98638 0.00000 0.00000 -0.00010 -0.00010 -0.98648 D60 1.25647 0.00000 0.00000 -0.00029 -0.00029 1.25618 D61 -3.02023 -0.00002 0.00000 -0.00058 -0.00058 -3.02082 D62 1.13296 0.00000 0.00000 -0.00023 -0.00023 1.13272 D63 -2.90738 0.00001 0.00000 -0.00042 -0.00042 -2.90780 D64 -0.90090 -0.00002 0.00000 -0.00072 -0.00072 -0.90161 D65 -3.11369 0.00000 0.00000 -0.00008 -0.00008 -3.11377 D66 -0.87084 0.00001 0.00000 -0.00026 -0.00026 -0.87110 D67 1.13564 -0.00002 0.00000 -0.00056 -0.00056 1.13508 D68 -0.45139 -0.00001 0.00000 -0.00351 -0.00351 -0.45490 D69 1.27090 -0.00001 0.00000 -0.00396 -0.00395 1.26695 D70 0.45135 0.00001 0.00000 0.00374 0.00374 0.45509 D71 -1.27096 0.00001 0.00000 0.00431 0.00431 -1.26665 D72 2.59368 0.00000 0.00000 0.00125 0.00124 2.59492 D73 -2.59367 0.00000 0.00000 -0.00131 -0.00131 -2.59497 D74 -1.57737 0.00001 0.00000 0.00134 0.00134 -1.57603 D75 -0.48153 0.00001 0.00000 -0.00121 -0.00121 -0.48274 D76 0.48153 -0.00001 0.00000 0.00123 0.00123 0.48276 D77 1.57737 -0.00001 0.00000 -0.00132 -0.00132 1.57605 D78 1.92709 -0.00002 0.00000 0.00079 0.00079 1.92787 D79 -2.24125 0.00000 0.00000 0.00101 0.00101 -2.24023 D80 -0.15869 0.00000 0.00000 0.00096 0.00096 -0.15772 D81 -1.92706 0.00002 0.00000 -0.00094 -0.00094 -1.92800 D82 2.24126 0.00000 0.00000 -0.00111 -0.00111 2.24015 D83 0.15871 0.00000 0.00000 -0.00109 -0.00109 0.15762 D84 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D85 1.76638 -0.00002 0.00000 -0.00026 -0.00026 1.76612 D86 -2.00882 -0.00001 0.00000 -0.00104 -0.00104 -2.00986 D87 -1.76651 0.00002 0.00000 0.00102 0.00102 -1.76549 D88 -0.00013 0.00000 0.00000 0.00077 0.00077 0.00064 D89 2.50785 0.00001 0.00000 0.00000 0.00000 2.50785 D90 2.00886 0.00001 0.00000 0.00083 0.00083 2.00968 D91 -2.50795 -0.00001 0.00000 0.00058 0.00058 -2.50737 D92 0.00004 0.00000 0.00000 -0.00020 -0.00020 -0.00016 D93 1.90936 0.00001 0.00000 0.00112 0.00112 1.91048 D94 -0.09915 0.00000 0.00000 0.00079 0.00079 -0.09835 D95 -2.69606 -0.00002 0.00000 0.00055 0.00055 -2.69551 D96 -1.90935 -0.00001 0.00000 -0.00114 -0.00114 -1.91050 D97 0.09909 0.00000 0.00000 -0.00047 -0.00047 0.09861 D98 2.69616 0.00002 0.00000 -0.00110 -0.00110 2.69505 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006450 0.001800 NO RMS Displacement 0.001162 0.001200 YES Predicted change in Energy=-3.798274D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276446 1.314916 0.067493 2 6 0 -0.276516 2.722672 0.067509 3 6 0 -1.218936 3.383219 0.841004 4 6 0 -1.665222 2.797723 2.165252 5 6 0 -1.665244 1.239564 2.165205 6 6 0 -1.218607 0.654168 0.841063 7 1 0 0.289112 0.774445 -0.689101 8 1 0 0.288983 3.263227 -0.689063 9 1 0 -1.321251 4.463396 0.747069 10 1 0 -0.975458 3.160507 2.939959 11 1 0 -0.975739 0.876719 2.940121 12 1 0 -1.320924 -0.425991 0.746949 13 1 0 -2.648139 0.835144 2.430867 14 1 0 -2.648024 3.202144 2.431225 15 6 0 -4.826682 2.018843 1.059437 16 6 0 -3.134748 1.324258 -0.273532 17 6 0 -3.134568 2.713476 -0.273372 18 1 0 -4.659785 2.018742 2.145345 19 1 0 -2.854697 0.674299 -1.085702 20 1 0 -2.854823 3.363386 -1.085707 21 1 0 -5.903316 2.018876 0.843874 22 8 0 -4.217939 3.166842 0.475680 23 8 0 -4.218014 0.870855 0.475525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400935 1.386641 0.000000 4 C 2.920275 2.516875 1.515127 0.000000 5 C 2.516910 2.920359 2.558897 1.558158 0.000000 6 C 1.386602 2.400964 2.729052 2.558861 1.515099 7 H 1.088301 2.165175 3.379517 4.007543 3.490402 8 H 2.165180 1.088297 2.151586 3.490376 4.007625 9 H 3.386203 2.140886 1.089070 2.214504 3.538719 10 H 3.485095 2.988509 2.124734 1.098889 2.183133 11 H 2.988816 3.485449 3.278412 2.183132 1.098894 12 H 2.140876 3.386223 3.811736 3.538707 2.214515 13 H 3.382402 3.843542 3.326105 2.210971 1.095543 14 H 3.843597 3.382469 2.145666 1.095536 2.210959 15 C 4.710002 4.709916 3.863298 3.438650 3.438705 16 C 2.878589 3.200213 3.025201 3.205974 2.848517 17 C 3.200159 2.878323 2.315175 2.848326 3.205929 18 H 4.901683 4.901629 3.924607 3.094287 3.094315 19 H 2.896139 3.488946 3.704883 4.061093 3.507523 20 H 3.489144 2.896220 2.527594 3.507686 4.061299 21 H 5.723634 5.723543 4.879022 4.507115 4.507160 22 O 4.373970 3.987318 3.028910 3.083385 3.617339 23 O 3.987435 4.373912 3.929379 3.617284 3.083439 6 7 8 9 10 6 C 0.000000 7 H 2.151531 0.000000 8 H 3.379542 2.488782 0.000000 9 H 3.811770 4.273665 2.468954 0.000000 10 H 3.278144 4.523550 3.844367 2.574074 0.000000 11 H 2.124749 3.844679 4.523927 4.218188 2.283789 12 H 1.089068 2.468907 4.273671 4.889387 4.218010 13 H 2.145644 4.285478 4.925062 4.214264 2.909356 14 H 3.326263 4.925132 4.285550 2.487462 1.748720 15 C 3.863707 5.547726 5.547592 4.285028 4.435278 16 C 2.315802 3.492536 3.956539 3.766242 4.284958 17 C 3.025495 3.956546 3.492238 2.718757 3.897061 18 H 3.924910 5.837288 5.837201 4.367759 3.938185 19 H 2.527769 3.170308 4.091771 4.479705 5.091043 20 H 3.705335 4.091972 3.170312 2.630767 4.447377 21 H 4.879439 6.499599 6.499452 5.194263 5.475461 22 O 3.929762 5.233907 4.655992 3.185201 4.072639 23 O 3.029358 4.656161 5.233807 4.622913 4.672271 11 12 13 14 15 11 H 0.000000 12 H 2.574142 0.000000 13 H 1.748711 2.487476 0.000000 14 H 2.909143 4.214420 2.367000 0.000000 15 C 4.435221 4.285464 2.833376 2.833470 0.000000 16 C 3.897329 2.719322 2.791020 3.328522 2.263160 17 C 4.284945 3.766511 3.328311 2.791122 2.263216 18 H 3.938029 4.368090 2.351414 2.351456 1.098659 19 H 4.447326 2.630914 3.526300 4.336068 3.209072 20 H 5.091342 4.480050 4.336014 3.526695 3.208998 21 H 5.475380 5.194716 3.809980 3.810082 1.098001 22 O 4.672258 4.623281 3.424010 2.507994 1.424515 23 O 4.072667 3.185688 2.507817 3.424111 1.424537 16 17 18 19 20 16 C 0.000000 17 C 1.389217 0.000000 18 H 2.942619 2.942641 0.000000 19 H 1.077263 2.212792 3.937706 0.000000 20 H 2.212697 1.077279 3.937722 2.689087 0.000000 21 H 3.065299 3.065399 1.800054 3.850354 3.850234 22 O 2.264892 1.392951 2.073920 3.241776 2.081981 23 O 1.392884 2.264940 2.073911 2.081994 3.241674 21 22 23 21 H 0.000000 22 O 2.072170 0.000000 23 O 2.072167 2.295988 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 -2.109648 0.703581 -0.726948 2 6 0 -2.109483 -0.704175 -0.726673 3 6 0 -1.193731 -1.364513 0.078389 4 6 0 -0.792552 -0.778745 1.416874 5 6 0 -0.792635 0.779414 1.416544 6 6 0 -1.194249 1.364539 0.077940 7 1 0 -2.649318 1.243874 -1.502345 8 1 0 -2.649019 -1.244908 -1.501849 9 1 0 -1.088222 -2.444698 -0.011833 10 1 0 -1.508111 -1.141442 2.167863 11 1 0 -1.507993 1.142347 2.167618 12 1 0 -1.088880 2.444688 -0.012854 13 1 0 0.180679 1.183956 1.715240 14 1 0 0.180715 -1.183044 1.716025 15 6 0 2.404464 0.000173 0.418530 16 6 0 0.758557 0.694391 -0.971054 17 6 0 0.758467 -0.694826 -0.970647 18 1 0 2.200916 0.000457 1.498169 19 1 0 0.506104 1.344183 -1.792354 20 1 0 0.506415 -1.344903 -1.791865 21 1 0 3.487775 0.000182 0.239523 22 8 0 1.815901 -1.147977 -0.185282 23 8 0 1.815824 1.148011 -0.185853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100540 1.0126941 0.9486281 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 650.5227288532 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\excersise2_TS_bernyTS_exo_opt_b3lyp_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000143 0.000191 -0.000034 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) = -500.488668964 A.U. after 8 cycles NFock= 8 Conv=0.95D-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 0.000009885 0.000012799 -0.000005618 2 6 -0.000006255 -0.000010301 -0.000001876 3 6 -0.000002710 -0.000011692 0.000000525 4 6 0.000006672 0.000006632 0.000008899 5 6 0.000007156 -0.000005207 0.000015121 6 6 -0.000022301 0.000006550 -0.000004686 7 1 0.000000251 0.000001144 -0.000000618 8 1 -0.000000417 -0.000000590 -0.000001355 9 1 -0.000000114 -0.000000141 -0.000005584 10 1 -0.000003279 -0.000001157 0.000001529 11 1 -0.000003654 0.000001525 0.000000874 12 1 0.000005294 -0.000000862 -0.000002280 13 1 -0.000007893 -0.000005078 -0.000010111 14 1 -0.000010756 0.000005479 -0.000008380 15 6 0.000045098 0.000000902 -0.000039798 16 6 0.000017181 -0.000031595 0.000019751 17 6 -0.000011552 0.000029481 0.000009890 18 1 0.000010365 -0.000000008 -0.000004026 19 1 -0.000006229 -0.000001980 -0.000004721 20 1 0.000000775 0.000001994 0.000001377 21 1 0.000001128 0.000001061 -0.000003382 22 8 -0.000011249 -0.000051707 0.000018302 23 8 -0.000017397 0.000052751 0.000016166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052751 RMS 0.000014853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044874 RMS 0.000006190 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 --- -0.03931 0.00053 0.00117 0.00209 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01474 0.01492 Eigenvalues --- 0.01796 0.01977 0.02289 0.02353 0.02509 Eigenvalues --- 0.02901 0.03107 0.03312 0.03318 0.03726 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05465 0.06154 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11184 Eigenvalues --- 0.11770 0.12150 0.12714 0.15478 0.16202 Eigenvalues --- 0.16906 0.18893 0.23008 0.23905 0.25517 Eigenvalues --- 0.26021 0.27564 0.28224 0.29803 0.30384 Eigenvalues --- 0.30980 0.32065 0.33288 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40976 0.43197 Eigenvectors required to have negative eigenvalues: R8 R16 D91 D89 D98 1 0.56629 0.56385 -0.17199 0.17120 0.14876 D95 R23 D85 D87 D11 1 -0.14799 -0.13152 -0.11605 0.11511 -0.10622 RFO step: Lambda0=1.133620547D-08 Lambda=-8.86831702D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033354 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000010 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 2.62030 0.00001 0.00000 0.00008 0.00008 2.62038 R3 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R4 2.62037 0.00000 0.00000 -0.00015 -0.00015 2.62022 R5 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R6 2.86318 0.00000 0.00000 -0.00007 -0.00007 2.86310 R7 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R8 4.37505 -0.00001 0.00000 0.00214 0.00214 4.37719 R9 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R10 2.07660 0.00000 0.00000 0.00001 0.00001 2.07661 R11 2.07026 0.00000 0.00000 0.00004 0.00004 2.07030 R12 2.86312 0.00000 0.00000 0.00010 0.00010 2.86322 R13 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R14 2.07028 0.00000 0.00000 0.00000 0.00000 2.07027 R15 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R16 4.37623 -0.00001 0.00000 -0.00166 -0.00166 4.37457 R17 4.44353 0.00000 0.00000 -0.00151 -0.00151 4.44201 R18 4.44361 -0.00001 0.00000 -0.00174 -0.00174 4.44187 R19 2.07617 0.00000 0.00000 0.00001 0.00001 2.07617 R20 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R21 2.69194 -0.00004 0.00000 -0.00011 -0.00011 2.69183 R22 2.69199 -0.00004 0.00000 -0.00025 -0.00025 2.69174 R23 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R24 2.03573 0.00000 0.00000 0.00004 0.00004 2.03578 R25 2.63217 -0.00001 0.00000 0.00016 0.00016 2.63233 R26 2.03576 0.00000 0.00000 -0.00005 -0.00005 2.03571 R27 2.63230 -0.00002 0.00000 -0.00024 -0.00024 2.63205 A1 2.06745 0.00000 0.00000 -0.00013 -0.00013 2.06731 A2 2.09053 0.00000 0.00000 0.00002 0.00002 2.09055 A3 2.09937 0.00000 0.00000 0.00006 0.00006 2.09943 A4 2.06736 0.00000 0.00000 0.00015 0.00015 2.06751 A5 2.09055 0.00000 0.00000 -0.00002 -0.00002 2.09052 A6 2.09941 0.00000 0.00000 -0.00007 -0.00007 2.09934 A7 2.09862 0.00000 0.00000 0.00029 0.00029 2.09891 A8 2.08084 0.00000 0.00000 0.00003 0.00003 2.08087 A9 1.72749 0.00000 0.00000 -0.00040 -0.00040 1.72709 A10 2.01639 0.00000 0.00000 0.00010 0.00010 2.01649 A11 1.63603 0.00000 0.00000 -0.00054 -0.00054 1.63549 A12 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73925 A13 1.96753 0.00000 0.00000 -0.00003 -0.00003 1.96750 A14 1.87938 0.00000 0.00000 0.00013 0.00013 1.87951 A15 1.91111 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A16 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A17 1.94889 0.00000 0.00000 0.00004 0.00004 1.94892 A18 1.84426 0.00000 0.00000 -0.00003 -0.00003 1.84423 A19 1.96752 0.00000 0.00000 0.00002 0.00002 1.96754 A20 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A21 1.94890 0.00000 0.00000 0.00001 0.00001 1.94890 A22 1.87943 0.00000 0.00000 -0.00002 -0.00002 1.87940 A23 1.91111 -0.00001 0.00000 -0.00008 -0.00008 1.91102 A24 1.84424 0.00000 0.00000 0.00006 0.00006 1.84430 A25 2.09874 0.00000 0.00000 -0.00012 -0.00012 2.09863 A26 2.08088 0.00000 0.00000 -0.00011 -0.00011 2.08077 A27 1.72725 0.00000 0.00000 0.00036 0.00036 1.72761 A28 2.01645 0.00000 0.00000 -0.00008 -0.00008 2.01637 A29 1.63577 0.00000 0.00000 0.00031 0.00031 1.63607 A30 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A31 2.15589 -0.00001 0.00000 -0.00022 -0.00022 2.15567 A32 2.15580 -0.00001 0.00000 0.00006 0.00006 2.15587 A33 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A34 1.91792 0.00000 0.00000 -0.00008 -0.00008 1.91784 A35 1.91788 0.00000 0.00000 0.00005 0.00005 1.91793 A36 1.91616 0.00000 0.00000 -0.00005 -0.00005 1.91612 A37 1.91613 0.00000 0.00000 0.00005 0.00005 1.91619 A38 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A39 1.86418 0.00000 0.00000 0.00041 0.00041 1.86459 A40 1.54397 0.00000 0.00000 0.00061 0.00061 1.54458 A41 1.86552 0.00001 0.00000 0.00009 0.00009 1.86561 A42 2.21855 0.00000 0.00000 -0.00024 -0.00024 2.21831 A43 1.90239 -0.00001 0.00000 -0.00025 -0.00025 1.90214 A44 1.99459 0.00000 0.00000 -0.00020 -0.00020 1.99439 A45 1.86445 0.00000 0.00000 -0.00044 -0.00044 1.86401 A46 1.54436 0.00000 0.00000 -0.00064 -0.00064 1.54372 A47 1.86559 0.00001 0.00000 -0.00012 -0.00012 1.86547 A48 2.21835 0.00000 0.00000 0.00040 0.00040 2.21875 A49 1.90227 -0.00001 0.00000 0.00015 0.00015 1.90242 A50 1.99446 0.00000 0.00000 0.00021 0.00021 1.99467 A51 1.05485 0.00001 0.00000 0.00046 0.00046 1.05531 A52 1.82350 0.00000 0.00000 0.00033 0.00033 1.82383 A53 1.82356 0.00000 0.00000 0.00012 0.00012 1.82368 A54 1.86547 0.00000 0.00000 -0.00003 -0.00003 1.86544 A55 1.86545 0.00001 0.00000 0.00004 0.00004 1.86549 D1 -0.00016 0.00000 0.00000 0.00051 0.00051 0.00035 D2 -2.90012 0.00000 0.00000 0.00024 0.00024 -2.89988 D3 2.89996 0.00000 0.00000 0.00027 0.00027 2.90023 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.60091 0.00000 0.00000 -0.00043 -0.00043 -0.60134 D6 2.99621 0.00000 0.00000 0.00033 0.00033 2.99654 D7 1.13876 0.00000 0.00000 0.00013 0.00013 1.13889 D8 2.78342 0.00000 0.00000 -0.00018 -0.00018 2.78323 D9 0.09735 0.00000 0.00000 0.00058 0.00058 0.09793 D10 -1.76010 0.00000 0.00000 0.00037 0.00037 -1.75972 D11 0.60128 0.00000 0.00000 -0.00075 -0.00075 0.60053 D12 -2.99642 0.00000 0.00000 0.00033 0.00033 -2.99609 D13 -1.13882 0.00000 0.00000 0.00006 0.00006 -1.13876 D14 -2.78321 0.00000 0.00000 -0.00048 -0.00048 -2.78369 D15 -0.09772 0.00000 0.00000 0.00060 0.00060 -0.09712 D16 1.75987 0.00000 0.00000 0.00034 0.00034 1.76021 D17 -0.56963 0.00000 0.00000 0.00099 0.00099 -0.56864 D18 1.53550 0.00000 0.00000 0.00106 0.00106 1.53656 D19 -2.75051 0.00000 0.00000 0.00104 0.00104 -2.74946 D20 3.01202 0.00000 0.00000 -0.00003 -0.00003 3.01199 D21 -1.16604 0.00000 0.00000 0.00004 0.00004 -1.16600 D22 0.83114 0.00000 0.00000 0.00002 0.00002 0.83117 D23 1.22206 0.00000 0.00000 0.00025 0.00025 1.22231 D24 -2.95600 0.00000 0.00000 0.00031 0.00031 -2.95568 D25 -0.95882 0.00000 0.00000 0.00030 0.00030 -0.95852 D26 0.98653 0.00000 0.00000 -0.00008 -0.00008 0.98645 D27 -1.25612 0.00000 0.00000 -0.00017 -0.00017 -1.25630 D28 3.02088 0.00000 0.00000 -0.00017 -0.00017 3.02071 D29 -1.13265 0.00000 0.00000 -0.00019 -0.00019 -1.13283 D30 2.90789 0.00000 0.00000 -0.00029 -0.00029 2.90760 D31 0.90171 -0.00001 0.00000 -0.00028 -0.00028 0.90142 D32 3.11385 0.00000 0.00000 -0.00017 -0.00017 3.11367 D33 0.87120 0.00000 0.00000 -0.00027 -0.00027 0.87093 D34 -1.13499 -0.00001 0.00000 -0.00027 -0.00027 -1.13525 D35 0.00028 0.00000 0.00000 -0.00091 -0.00091 -0.00063 D36 2.08941 0.00000 0.00000 -0.00091 -0.00091 2.08850 D37 -2.15983 0.00001 0.00000 -0.00082 -0.00082 -2.16065 D38 -2.08880 0.00000 0.00000 -0.00105 -0.00105 -2.08985 D39 0.00033 0.00000 0.00000 -0.00106 -0.00106 -0.00073 D40 2.03427 0.00000 0.00000 -0.00096 -0.00096 2.03331 D41 2.16041 -0.00001 0.00000 -0.00103 -0.00103 2.15937 D42 -2.03365 0.00000 0.00000 -0.00104 -0.00104 -2.03469 D43 0.00029 0.00000 0.00000 -0.00094 -0.00094 -0.00065 D44 1.77050 0.00000 0.00000 0.00112 0.00112 1.77161 D45 -0.42114 0.00000 0.00000 0.00121 0.00121 -0.41993 D46 -2.49303 0.00000 0.00000 0.00121 0.00121 -2.49182 D47 0.56911 0.00000 0.00000 0.00069 0.00069 0.56980 D48 -3.01199 0.00000 0.00000 -0.00006 -0.00006 -3.01204 D49 -1.22216 0.00000 0.00000 0.00010 0.00010 -1.22207 D50 -1.53604 0.00000 0.00000 0.00067 0.00067 -1.53537 D51 1.16605 0.00000 0.00000 -0.00007 -0.00007 1.16598 D52 2.95588 0.00000 0.00000 0.00008 0.00008 2.95595 D53 2.74998 0.00000 0.00000 0.00065 0.00065 2.75063 D54 -0.83112 0.00000 0.00000 -0.00010 -0.00010 -0.83121 D55 0.95871 0.00000 0.00000 0.00006 0.00006 0.95877 D56 0.42070 0.00000 0.00000 0.00021 0.00021 0.42091 D57 -1.77092 0.00000 0.00000 0.00024 0.00024 -1.77068 D58 2.49257 0.00000 0.00000 0.00028 0.00028 2.49285 D59 -0.98648 0.00000 0.00000 -0.00009 -0.00009 -0.98657 D60 1.25618 0.00000 0.00000 -0.00004 -0.00004 1.25614 D61 -3.02082 0.00001 0.00000 -0.00004 -0.00004 -3.02086 D62 1.13272 0.00000 0.00000 -0.00008 -0.00008 1.13265 D63 -2.90780 0.00000 0.00000 -0.00003 -0.00003 -2.90782 D64 -0.90161 0.00001 0.00000 -0.00003 -0.00003 -0.90164 D65 -3.11377 0.00000 0.00000 -0.00009 -0.00009 -3.11386 D66 -0.87110 0.00000 0.00000 -0.00004 -0.00004 -0.87114 D67 1.13508 0.00001 0.00000 -0.00004 -0.00004 1.13504 D68 -0.45490 0.00000 0.00000 0.00017 0.00017 -0.45473 D69 1.26695 0.00000 0.00000 0.00021 0.00021 1.26716 D70 0.45509 0.00000 0.00000 -0.00080 -0.00080 0.45430 D71 -1.26665 0.00000 0.00000 -0.00120 -0.00120 -1.26784 D72 2.59492 0.00000 0.00000 -0.00019 -0.00019 2.59473 D73 -2.59497 0.00000 0.00000 0.00036 0.00036 -2.59461 D74 -1.57603 -0.00001 0.00000 -0.00030 -0.00030 -1.57633 D75 -0.48274 0.00000 0.00000 0.00025 0.00025 -0.48249 D76 0.48276 0.00000 0.00000 -0.00029 -0.00029 0.48246 D77 1.57605 0.00001 0.00000 0.00026 0.00026 1.57630 D78 1.92787 0.00000 0.00000 -0.00019 -0.00019 1.92768 D79 -2.24023 0.00000 0.00000 -0.00027 -0.00027 -2.24050 D80 -0.15772 0.00000 0.00000 -0.00022 -0.00022 -0.15794 D81 -1.92800 0.00000 0.00000 0.00059 0.00059 -1.92741 D82 2.24015 0.00000 0.00000 0.00052 0.00052 2.24067 D83 0.15762 0.00000 0.00000 0.00054 0.00054 0.15816 D84 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D85 1.76612 0.00000 0.00000 -0.00100 -0.00100 1.76512 D86 -2.00986 0.00000 0.00000 0.00033 0.00033 -2.00953 D87 -1.76549 0.00000 0.00000 -0.00100 -0.00100 -1.76649 D88 0.00064 0.00000 0.00000 -0.00204 -0.00204 -0.00140 D89 2.50785 -0.00001 0.00000 -0.00071 -0.00071 2.50714 D90 2.00968 0.00001 0.00000 0.00023 0.00023 2.00992 D91 -2.50737 0.00000 0.00000 -0.00081 -0.00081 -2.50818 D92 -0.00016 0.00000 0.00000 0.00052 0.00052 0.00036 D93 1.91048 0.00000 0.00000 -0.00025 -0.00025 1.91023 D94 -0.09835 0.00000 0.00000 -0.00065 -0.00065 -0.09900 D95 -2.69551 0.00001 0.00000 0.00042 0.00042 -2.69509 D96 -1.91050 0.00000 0.00000 0.00031 0.00031 -1.91018 D97 0.09861 0.00000 0.00000 -0.00018 -0.00018 0.09843 D98 2.69505 0.00000 0.00000 0.00104 0.00104 2.69609 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001478 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-3.867337D-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(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,17) 2.3152 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5582 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0989 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0955 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0955 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,16) 2.3158 -DE/DX = 0.0 ! ! R17 R(13,18) 2.3514 -DE/DX = 0.0 ! ! R18 R(14,18) 2.3515 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0987 -DE/DX = 0.0 ! ! R20 R(15,21) 1.098 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4245 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4245 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3892 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R25 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,22) 1.393 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4559 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7788 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.2849 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4509 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7795 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2872 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2418 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.2232 -DE/DX = 0.0 ! ! A9 A(2,3,17) 98.9777 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5305 -DE/DX = 0.0 ! ! A11 A(4,3,17) 93.7375 -DE/DX = 0.0 ! ! A12 A(9,3,17) 99.6525 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7314 -DE/DX = 0.0 ! ! A14 A(3,4,10) 107.6806 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.4985 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.279 -DE/DX = 0.0 ! ! A17 A(5,4,14) 111.6631 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.6686 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7305 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.2786 -DE/DX = 0.0 ! ! A21 A(4,5,13) 111.6636 -DE/DX = 0.0 ! ! A22 A(6,5,11) 107.6833 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.4983 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.6669 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2491 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.2256 -DE/DX = 0.0 ! ! A27 A(1,6,16) 98.964 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5338 -DE/DX = 0.0 ! ! A29 A(5,6,16) 93.7224 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.6519 -DE/DX = 0.0 ! ! A31 A(5,13,18) 123.5235 -DE/DX = 0.0 ! ! A32 A(4,14,18) 123.5183 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0597 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.8887 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8864 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.7881 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.7862 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3902 -DE/DX = 0.0 ! ! A39 A(6,16,17) 106.8097 -DE/DX = 0.0 ! ! A40 A(6,16,19) 88.4631 -DE/DX = 0.0 ! ! A41 A(6,16,23) 106.8865 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.1135 -DE/DX = 0.0 ! ! A43 A(17,16,23) 108.9991 -DE/DX = 0.0 ! ! A44 A(19,16,23) 114.2815 -DE/DX = 0.0 ! ! A45 A(3,17,16) 106.8248 -DE/DX = 0.0 ! ! A46 A(3,17,20) 88.4856 -DE/DX = 0.0 ! ! A47 A(3,17,22) 106.8904 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.102 -DE/DX = 0.0 ! ! A49 A(16,17,22) 108.9918 -DE/DX = 0.0 ! ! A50 A(20,17,22) 114.2742 -DE/DX = 0.0 ! ! A51 A(13,18,14) 60.4384 -DE/DX = 0.0 ! ! A52 A(13,18,15) 104.4789 -DE/DX = 0.0 ! ! A53 A(14,18,15) 104.4825 -DE/DX = 0.0 ! ! A54 A(15,22,17) 106.8837 -DE/DX = 0.0 ! ! A55 A(15,23,16) 106.8823 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0091 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -166.1646 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 166.1555 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -34.4295 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.6703 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 65.2463 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 159.4781 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.578 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -100.846 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 34.4507 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.6822 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -65.2496 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -159.4663 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.5992 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) 100.8334 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -32.6375 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 87.9777 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -157.5925 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.5759 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -66.8089 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 47.6209 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) 70.0188 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) -169.3661 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) -54.9362 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 56.5239 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -71.9705 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) 173.0837 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) -64.8959 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) 166.6097 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) 51.6639 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) 178.4102 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 49.9158 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) -65.03 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0161 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 119.7143 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -123.7494 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -119.6795 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0187 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 116.555 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 123.7822 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -116.5196 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0167 -DE/DX = 0.0 ! ! D44 D(3,4,14,18) 101.4421 -DE/DX = 0.0 ! ! D45 D(5,4,14,18) -24.1294 -DE/DX = 0.0 ! ! D46 D(10,4,14,18) -142.8399 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 32.6076 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -172.5742 -DE/DX = 0.0 ! ! D49 D(4,5,6,16) -70.0249 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -88.0083 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 66.8098 -DE/DX = 0.0 ! ! D52 D(11,5,6,16) 169.3592 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 157.5624 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) -47.6194 -DE/DX = 0.0 ! ! D55 D(13,5,6,16) 54.93 -DE/DX = 0.0 ! ! D56 D(4,5,13,18) 24.1044 -DE/DX = 0.0 ! ! D57 D(6,5,13,18) -101.4661 -DE/DX = 0.0 ! ! D58 D(11,5,13,18) 142.8137 -DE/DX = 0.0 ! ! D59 D(1,6,16,17) -56.5212 -DE/DX = 0.0 ! ! D60 D(1,6,16,19) 71.9741 -DE/DX = 0.0 ! ! D61 D(1,6,16,23) -173.0801 -DE/DX = 0.0 ! ! D62 D(5,6,16,17) 64.9003 -DE/DX = 0.0 ! ! D63 D(5,6,16,19) -166.6044 -DE/DX = 0.0 ! ! D64 D(5,6,16,23) -51.6586 -DE/DX = 0.0 ! ! D65 D(12,6,16,17) -178.4059 -DE/DX = 0.0 ! ! D66 D(12,6,16,19) -49.9106 -DE/DX = 0.0 ! ! D67 D(12,6,16,23) 65.0352 -DE/DX = 0.0 ! ! D68 D(5,13,18,14) -26.0639 -DE/DX = 0.0 ! ! D69 D(5,13,18,15) 72.5907 -DE/DX = 0.0 ! ! D70 D(4,14,18,13) 26.0749 -DE/DX = 0.0 ! ! D71 D(4,14,18,15) -72.5736 -DE/DX = 0.0 ! ! D72 D(21,15,18,13) 148.6782 -DE/DX = 0.0 ! ! D73 D(21,15,18,14) -148.681 -DE/DX = 0.0 ! ! D74 D(22,15,18,13) -90.2999 -DE/DX = 0.0 ! ! D75 D(22,15,18,14) -27.6591 -DE/DX = 0.0 ! ! D76 D(23,15,18,13) 27.66 -DE/DX = 0.0 ! ! D77 D(23,15,18,14) 90.3008 -DE/DX = 0.0 ! ! D78 D(18,15,22,17) 110.4591 -DE/DX = 0.0 ! ! D79 D(21,15,22,17) -128.3558 -DE/DX = 0.0 ! ! D80 D(23,15,22,17) -9.0369 -DE/DX = 0.0 ! ! D81 D(18,15,23,16) -110.4663 -DE/DX = 0.0 ! ! D82 D(21,15,23,16) 128.3512 -DE/DX = 0.0 ! ! D83 D(22,15,23,16) 9.0312 -DE/DX = 0.0 ! ! D84 D(6,16,17,3) -0.0006 -DE/DX = 0.0 ! ! D85 D(6,16,17,20) 101.1913 -DE/DX = 0.0 ! ! D86 D(6,16,17,22) -115.1564 -DE/DX = 0.0 ! ! D87 D(19,16,17,3) -101.1551 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) 0.0368 -DE/DX = 0.0 ! ! D89 D(19,16,17,22) 143.6891 -DE/DX = 0.0 ! ! D90 D(23,16,17,3) 115.1464 -DE/DX = 0.0 ! ! D91 D(23,16,17,20) -143.6617 -DE/DX = 0.0 ! ! D92 D(23,16,17,22) -0.0094 -DE/DX = 0.0 ! ! D93 D(6,16,23,15) 109.4622 -DE/DX = 0.0 ! ! D94 D(17,16,23,15) -5.6352 -DE/DX = 0.0 ! ! D95 D(19,16,23,15) -154.4415 -DE/DX = 0.0 ! ! D96 D(3,17,22,15) -109.4633 -DE/DX = 0.0 ! ! D97 D(16,17,22,15) 5.6502 -DE/DX = 0.0 ! ! D98 D(20,17,22,15) 154.4153 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276446 1.314916 0.067493 2 6 0 -0.276516 2.722672 0.067509 3 6 0 -1.218936 3.383219 0.841004 4 6 0 -1.665222 2.797723 2.165252 5 6 0 -1.665244 1.239564 2.165205 6 6 0 -1.218607 0.654168 0.841063 7 1 0 0.289112 0.774445 -0.689101 8 1 0 0.288983 3.263227 -0.689063 9 1 0 -1.321251 4.463396 0.747069 10 1 0 -0.975458 3.160507 2.939959 11 1 0 -0.975739 0.876719 2.940121 12 1 0 -1.320924 -0.425991 0.746949 13 1 0 -2.648139 0.835144 2.430867 14 1 0 -2.648024 3.202144 2.431225 15 6 0 -4.826682 2.018843 1.059437 16 6 0 -3.134748 1.324258 -0.273532 17 6 0 -3.134568 2.713476 -0.273372 18 1 0 -4.659785 2.018742 2.145345 19 1 0 -2.854697 0.674299 -1.085702 20 1 0 -2.854823 3.363386 -1.085707 21 1 0 -5.903316 2.018876 0.843874 22 8 0 -4.217939 3.166842 0.475680 23 8 0 -4.218014 0.870855 0.475525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400935 1.386641 0.000000 4 C 2.920275 2.516875 1.515127 0.000000 5 C 2.516910 2.920359 2.558897 1.558158 0.000000 6 C 1.386602 2.400964 2.729052 2.558861 1.515099 7 H 1.088301 2.165175 3.379517 4.007543 3.490402 8 H 2.165180 1.088297 2.151586 3.490376 4.007625 9 H 3.386203 2.140886 1.089070 2.214504 3.538719 10 H 3.485095 2.988509 2.124734 1.098889 2.183133 11 H 2.988816 3.485449 3.278412 2.183132 1.098894 12 H 2.140876 3.386223 3.811736 3.538707 2.214515 13 H 3.382402 3.843542 3.326105 2.210971 1.095543 14 H 3.843597 3.382469 2.145666 1.095536 2.210959 15 C 4.710002 4.709916 3.863298 3.438650 3.438705 16 C 2.878589 3.200213 3.025201 3.205974 2.848517 17 C 3.200159 2.878323 2.315175 2.848326 3.205929 18 H 4.901683 4.901629 3.924607 3.094287 3.094315 19 H 2.896139 3.488946 3.704883 4.061093 3.507523 20 H 3.489144 2.896220 2.527594 3.507686 4.061299 21 H 5.723634 5.723543 4.879022 4.507115 4.507160 22 O 4.373970 3.987318 3.028910 3.083385 3.617339 23 O 3.987435 4.373912 3.929379 3.617284 3.083439 6 7 8 9 10 6 C 0.000000 7 H 2.151531 0.000000 8 H 3.379542 2.488782 0.000000 9 H 3.811770 4.273665 2.468954 0.000000 10 H 3.278144 4.523550 3.844367 2.574074 0.000000 11 H 2.124749 3.844679 4.523927 4.218188 2.283789 12 H 1.089068 2.468907 4.273671 4.889387 4.218010 13 H 2.145644 4.285478 4.925062 4.214264 2.909356 14 H 3.326263 4.925132 4.285550 2.487462 1.748720 15 C 3.863707 5.547726 5.547592 4.285028 4.435278 16 C 2.315802 3.492536 3.956539 3.766242 4.284958 17 C 3.025495 3.956546 3.492238 2.718757 3.897061 18 H 3.924910 5.837288 5.837201 4.367759 3.938185 19 H 2.527769 3.170308 4.091771 4.479705 5.091043 20 H 3.705335 4.091972 3.170312 2.630767 4.447377 21 H 4.879439 6.499599 6.499452 5.194263 5.475461 22 O 3.929762 5.233907 4.655992 3.185201 4.072639 23 O 3.029358 4.656161 5.233807 4.622913 4.672271 11 12 13 14 15 11 H 0.000000 12 H 2.574142 0.000000 13 H 1.748711 2.487476 0.000000 14 H 2.909143 4.214420 2.367000 0.000000 15 C 4.435221 4.285464 2.833376 2.833470 0.000000 16 C 3.897329 2.719322 2.791020 3.328522 2.263160 17 C 4.284945 3.766511 3.328311 2.791122 2.263216 18 H 3.938029 4.368090 2.351414 2.351456 1.098659 19 H 4.447326 2.630914 3.526300 4.336068 3.209072 20 H 5.091342 4.480050 4.336014 3.526695 3.208998 21 H 5.475380 5.194716 3.809980 3.810082 1.098001 22 O 4.672258 4.623281 3.424010 2.507994 1.424515 23 O 4.072667 3.185688 2.507817 3.424111 1.424537 16 17 18 19 20 16 C 0.000000 17 C 1.389217 0.000000 18 H 2.942619 2.942641 0.000000 19 H 1.077263 2.212792 3.937706 0.000000 20 H 2.212697 1.077279 3.937722 2.689087 0.000000 21 H 3.065299 3.065399 1.800054 3.850354 3.850234 22 O 2.264892 1.392951 2.073920 3.241776 2.081981 23 O 1.392884 2.264940 2.073911 2.081994 3.241674 21 22 23 21 H 0.000000 22 O 2.072170 0.000000 23 O 2.072167 2.295988 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 -2.109648 0.703581 -0.726948 2 6 0 -2.109483 -0.704175 -0.726673 3 6 0 -1.193731 -1.364513 0.078389 4 6 0 -0.792552 -0.778745 1.416874 5 6 0 -0.792635 0.779414 1.416544 6 6 0 -1.194249 1.364539 0.077940 7 1 0 -2.649318 1.243874 -1.502345 8 1 0 -2.649019 -1.244908 -1.501849 9 1 0 -1.088222 -2.444698 -0.011833 10 1 0 -1.508111 -1.141442 2.167863 11 1 0 -1.507993 1.142347 2.167618 12 1 0 -1.088880 2.444688 -0.012854 13 1 0 0.180679 1.183956 1.715240 14 1 0 0.180715 -1.183044 1.716025 15 6 0 2.404464 0.000173 0.418530 16 6 0 0.758557 0.694391 -0.971054 17 6 0 0.758467 -0.694826 -0.970647 18 1 0 2.200916 0.000457 1.498169 19 1 0 0.506104 1.344183 -1.792354 20 1 0 0.506415 -1.344903 -1.791865 21 1 0 3.487775 0.000182 0.239523 22 8 0 1.815901 -1.147977 -0.185282 23 8 0 1.815824 1.148011 -0.185853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100540 1.0126941 0.9486281 ********************************************************************** 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 -- -19.17685 -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 -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 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 -- 0.84199 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 1.42716 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 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31851 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 4.906178 0.509960 -0.043943 -0.031230 -0.023528 0.553422 2 C 0.509960 4.906371 0.553320 -0.023520 -0.031229 -0.043957 3 C -0.043943 0.553320 4.999331 0.374473 -0.033025 -0.022705 4 C -0.031230 -0.023520 0.374473 5.060555 0.333676 -0.033028 5 C -0.023528 -0.031229 -0.033025 0.333676 5.060541 0.374493 6 C 0.553422 -0.043957 -0.022705 -0.033028 0.374493 4.999250 7 H 0.367129 -0.051753 0.006076 -0.000156 0.005698 -0.052126 8 H -0.051745 0.367134 -0.052127 0.005697 -0.000155 0.006076 9 H 0.007379 -0.042416 0.361914 -0.051196 0.005215 0.000137 10 H 0.001690 -0.005869 -0.039439 0.375824 -0.034060 0.002382 11 H -0.005864 0.001687 0.002386 -0.034066 0.375830 -0.039441 12 H -0.042415 0.007379 0.000137 0.005215 -0.051199 0.361916 13 H 0.003493 0.001074 0.001387 -0.027672 0.352747 -0.033807 14 H 0.001073 0.003495 -0.033808 0.352755 -0.027675 0.001390 15 C -0.000126 -0.000126 0.000261 -0.000444 -0.000445 0.000261 16 C -0.016871 -0.022846 -0.006327 -0.014426 -0.004111 0.109664 17 C -0.022831 -0.016932 0.109736 -0.004136 -0.014413 -0.006322 18 H -0.000061 -0.000061 0.000713 0.000521 0.000523 0.000713 19 H -0.004214 0.002109 0.001041 0.000286 0.000460 -0.018626 20 H 0.002107 -0.004216 -0.018655 0.000463 0.000286 0.001042 21 H 0.000006 0.000006 -0.000074 0.000065 0.000065 -0.000074 22 O 0.000474 0.000581 -0.010803 -0.004490 0.000319 -0.000388 23 O 0.000579 0.000474 -0.000389 0.000321 -0.004494 -0.010797 7 8 9 10 11 12 1 C 0.367129 -0.051745 0.007379 0.001690 -0.005864 -0.042415 2 C -0.051753 0.367134 -0.042416 -0.005869 0.001687 0.007379 3 C 0.006076 -0.052127 0.361914 -0.039439 0.002386 0.000137 4 C -0.000156 0.005697 -0.051196 0.375824 -0.034066 0.005215 5 C 0.005698 -0.000155 0.005215 -0.034060 0.375830 -0.051199 6 C -0.052126 0.006076 0.000137 0.002382 -0.039441 0.361916 7 H 0.624220 -0.007408 -0.000145 -0.000001 -0.000050 -0.007994 8 H -0.007408 0.624212 -0.007993 -0.000050 -0.000001 -0.000145 9 H -0.000145 -0.007993 0.613631 -0.000656 -0.000112 -0.000004 10 H -0.000001 -0.000050 -0.000656 0.602103 -0.012450 -0.000112 11 H -0.000050 -0.000001 -0.000112 -0.012450 0.602111 -0.000656 12 H -0.007994 -0.000145 -0.000004 -0.000112 -0.000656 0.613630 13 H -0.000199 0.000017 -0.000156 0.004406 -0.042576 -0.000666 14 H 0.000017 -0.000199 -0.000666 -0.042569 0.004405 -0.000156 15 C 0.000000 0.000000 -0.000038 -0.000014 -0.000014 -0.000038 16 C 0.000632 -0.000074 0.001101 0.000341 0.002064 -0.008902 17 C -0.000074 0.000631 -0.008912 0.002065 0.000341 0.001099 18 H 0.000000 0.000000 0.000009 0.000088 0.000088 0.000009 19 H 0.000298 0.000020 -0.000034 0.000003 -0.000059 -0.000379 20 H 0.000020 0.000298 -0.000381 -0.000059 0.000003 -0.000034 21 H 0.000000 0.000000 0.000000 -0.000002 -0.000002 0.000000 22 O 0.000001 -0.000014 0.000524 0.000029 -0.000028 -0.000011 23 O -0.000014 0.000001 -0.000011 -0.000028 0.000029 0.000524 13 14 15 16 17 18 1 C 0.003493 0.001073 -0.000126 -0.016871 -0.022831 -0.000061 2 C 0.001074 0.003495 -0.000126 -0.022846 -0.016932 -0.000061 3 C 0.001387 -0.033808 0.000261 -0.006327 0.109736 0.000713 4 C -0.027672 0.352755 -0.000444 -0.014426 -0.004136 0.000521 5 C 0.352747 -0.027675 -0.000445 -0.004111 -0.014413 0.000523 6 C -0.033807 0.001390 0.000261 0.109664 -0.006322 0.000713 7 H -0.000199 0.000017 0.000000 0.000632 -0.000074 0.000000 8 H 0.000017 -0.000199 0.000000 -0.000074 0.000631 0.000000 9 H -0.000156 -0.000666 -0.000038 0.001101 -0.008912 0.000009 10 H 0.004406 -0.042569 -0.000014 0.000341 0.002065 0.000088 11 H -0.042576 0.004405 -0.000014 0.002064 0.000341 0.000088 12 H -0.000666 -0.000156 -0.000038 -0.008902 0.001099 0.000009 13 H 0.605949 -0.012410 -0.000290 -0.010507 0.000554 -0.001800 14 H -0.012410 0.605936 -0.000290 0.000554 -0.010495 -0.001798 15 C -0.000290 -0.000290 4.669087 -0.058168 -0.058173 0.360630 16 C -0.010507 0.000554 -0.058168 4.923676 0.490186 0.004886 17 C 0.000554 -0.010495 -0.058173 0.490186 4.923746 0.004883 18 H -0.001800 -0.001798 0.360630 0.004886 0.004883 0.665395 19 H 0.000522 -0.000050 0.005649 0.381022 -0.042182 -0.000393 20 H -0.000050 0.000522 0.005648 -0.042180 0.381024 -0.000394 21 H 0.000259 0.000258 0.366200 0.003979 0.003982 -0.072749 22 O 0.000123 0.013067 0.255649 -0.039160 0.230611 -0.050903 23 O 0.013075 0.000123 0.255619 0.230647 -0.039162 -0.050903 19 20 21 22 23 1 C -0.004214 0.002107 0.000006 0.000474 0.000579 2 C 0.002109 -0.004216 0.000006 0.000581 0.000474 3 C 0.001041 -0.018655 -0.000074 -0.010803 -0.000389 4 C 0.000286 0.000463 0.000065 -0.004490 0.000321 5 C 0.000460 0.000286 0.000065 0.000319 -0.004494 6 C -0.018626 0.001042 -0.000074 -0.000388 -0.010797 7 H 0.000298 0.000020 0.000000 0.000001 -0.000014 8 H 0.000020 0.000298 0.000000 -0.000014 0.000001 9 H -0.000034 -0.000381 0.000000 0.000524 -0.000011 10 H 0.000003 -0.000059 -0.000002 0.000029 -0.000028 11 H -0.000059 0.000003 -0.000002 -0.000028 0.000029 12 H -0.000379 -0.000034 0.000000 -0.000011 0.000524 13 H 0.000522 -0.000050 0.000259 0.000123 0.013075 14 H -0.000050 0.000522 0.000258 0.013067 0.000123 15 C 0.005649 0.005648 0.366200 0.255649 0.255619 16 C 0.381022 -0.042180 0.003979 -0.039160 0.230647 17 C -0.042182 0.381024 0.003982 0.230611 -0.039162 18 H -0.000393 -0.000394 -0.072749 -0.050903 -0.050903 19 H 0.540700 -0.000192 0.000082 0.002501 -0.036732 20 H -0.000192 0.540746 0.000082 -0.036735 0.002500 21 H 0.000082 0.000082 0.618342 -0.035480 -0.035477 22 O 0.002501 -0.036735 -0.035480 8.190626 -0.042474 23 O -0.036732 0.002500 -0.035477 -0.042474 8.190567 Mulliken charges: 1 1 C -0.110659 2 C -0.110664 3 C -0.149481 4 C -0.285489 5 C -0.285520 6 C -0.149473 7 H 0.115828 8 H 0.115825 9 H 0.122810 10 H 0.146378 11 H 0.146375 12 H 0.122803 13 H 0.146527 14 H 0.146520 15 C 0.199162 16 C 0.074820 17 C 0.074774 18 H 0.140604 19 H 0.168169 20 H 0.168155 21 H 0.150532 22 O -0.474018 23 O -0.473980 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005168 2 C 0.005161 3 C -0.026671 4 C 0.007410 5 C 0.007383 6 C -0.026670 15 C 0.490298 16 C 0.242989 17 C 0.242930 22 O -0.474018 23 O -0.473980 Electronic spatial extent (au): = 1462.9373 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= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= 0.0008 XZ= 2.5913 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0008 XZ= 2.5913 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3443 YYY= -0.0025 ZZZ= -4.5867 XYY= -4.5873 XXY= 0.0039 XXZ= 2.3254 XZZ= 4.2953 YZZ= 0.0014 YYZ= -4.6289 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4009 YYYY= -454.0308 ZZZZ= -400.8073 XXXY= 0.0092 XXXZ= 25.2341 YYYX= -0.0006 YYYZ= 0.0008 ZZZX= -1.4105 ZZZY= -0.0057 XXYY= -270.3241 XXZZ= -230.4655 YYZZ= -137.0199 XXYZ= 0.0057 YYXZ= 2.4751 ZZXY= -0.0015 N-N= 6.505227288532D+02 E-N=-2.466014022226D+03 KE= 4.958562927357D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G(d)|C9H12O2|MMN115|14-N ov-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||excersise2_TS_bernyTS_exo_opt_b3lyp_tria l1||0,1|C,-0.2764462439,1.3149156701,0.0674925571|C,-0.2765158745,2.72 26717343,0.0675093693|C,-1.2189363171,3.3832193539,0.841003509|C,-1.66 52217652,2.7977226272,2.1652517995|C,-1.6652439771,1.2395643528,2.1652 047619|C,-1.2186073015,0.654167789,0.8410625683|H,0.2891120281,0.77444 4859,-0.6891008053|H,0.2889832225,3.2632268867,-0.6890626284|H,-1.3212 509158,4.4633958677,0.7470687396|H,-0.9754581345,3.16050738,2.93995879 49|H,-0.9757391143,0.8767187827,2.9401209544|H,-1.3209243302,-0.425990 7771,0.7469493883|H,-2.6481386156,0.8351437133,2.4308666849|H,-2.64802 42648,3.2021435073,2.4312246464|C,-4.8266823812,2.018842711,1.05943656 04|C,-3.1347481245,1.3242584749,-0.2735315967|C,-3.1345678662,2.713475 6525,-0.2733720244|H,-4.659784509,2.0187415687,2.1453450544|H,-2.85469 68359,0.6742993586,-1.0857021446|H,-2.8548227792,3.3633859476,-1.08570 74077|H,-5.903315667,2.018875778,0.8438741785|O,-4.2179388168,3.166842 2398,0.4756802504|O,-4.2180139164,0.8708546019,0.4755249797||Version=E M64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=9.503e-009|RMSF=1.485e-0 05|Dipole=-0.1114373,-0.0001075,-0.1023574|Quadrupole=-1.0453254,-1.32 8552,2.3738775,0.0002286,-2.0469212,0.0000214|PG=C01 [X(C9H12O2)]||@ TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 19 minutes 18.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 17:29:06 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\excersise2_TS_bernyTS_exo_opt_b3lyp_trial1.chk" ------------------------------------------ excersise2_TS_bernyTS_exo_opt_b3lyp_trial1 ------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2764462439,1.3149156701,0.0674925571 C,0,-0.2765158745,2.7226717343,0.0675093693 C,0,-1.2189363171,3.3832193539,0.841003509 C,0,-1.6652217652,2.7977226272,2.1652517995 C,0,-1.6652439771,1.2395643528,2.1652047619 C,0,-1.2186073015,0.654167789,0.8410625683 H,0,0.2891120281,0.774444859,-0.6891008053 H,0,0.2889832225,3.2632268867,-0.6890626284 H,0,-1.3212509158,4.4633958677,0.7470687396 H,0,-0.9754581345,3.16050738,2.9399587949 H,0,-0.9757391143,0.8767187827,2.9401209544 H,0,-1.3209243302,-0.4259907771,0.7469493883 H,0,-2.6481386156,0.8351437133,2.4308666849 H,0,-2.6480242648,3.2021435073,2.4312246464 C,0,-4.8266823812,2.018842711,1.0594365604 C,0,-3.1347481245,1.3242584749,-0.2735315967 C,0,-3.1345678662,2.7134756525,-0.2733720244 H,0,-4.659784509,2.0187415687,2.1453450544 H,0,-2.8546968359,0.6742993586,-1.0857021446 H,0,-2.8548227792,3.3633859476,-1.0857074077 H,0,-5.903315667,2.018875778,0.8438741785 O,0,-4.2179388168,3.1668422398,0.4756802504 O,0,-4.2180139164,0.8708546019,0.4755249797 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(1,6) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.3152 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5582 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0955 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5151 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0955 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.3158 calculate D2E/DX2 analytically ! ! R17 R(13,18) 2.3514 calculate D2E/DX2 analytically ! ! R18 R(14,18) 2.3515 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0987 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.098 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4245 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4245 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3892 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0773 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0773 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.393 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4559 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7788 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.2849 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4509 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7795 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.2872 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2418 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.2232 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 98.9777 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5305 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 93.7375 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 99.6525 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.7314 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.6806 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.4985 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.279 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 111.6631 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.6686 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.7305 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.2786 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 111.6636 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.6833 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.4983 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.6669 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.2491 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.2256 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 98.964 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5338 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 93.7224 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 99.6519 calculate D2E/DX2 analytically ! ! A31 A(5,13,18) 123.5235 calculate D2E/DX2 analytically ! ! A32 A(4,14,18) 123.5183 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.0597 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.8887 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.8864 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.7881 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.7862 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.3902 calculate D2E/DX2 analytically ! ! A39 A(6,16,17) 106.8097 calculate D2E/DX2 analytically ! ! A40 A(6,16,19) 88.4631 calculate D2E/DX2 analytically ! ! A41 A(6,16,23) 106.8865 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.1135 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 108.9991 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 114.2815 calculate D2E/DX2 analytically ! ! A45 A(3,17,16) 106.8248 calculate D2E/DX2 analytically ! ! A46 A(3,17,20) 88.4856 calculate D2E/DX2 analytically ! ! A47 A(3,17,22) 106.8904 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.102 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 108.9918 calculate D2E/DX2 analytically ! ! A50 A(20,17,22) 114.2742 calculate D2E/DX2 analytically ! ! A51 A(13,18,14) 60.4384 calculate D2E/DX2 analytically ! ! A52 A(13,18,15) 104.4789 calculate D2E/DX2 analytically ! ! A53 A(14,18,15) 104.4825 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 106.8837 calculate D2E/DX2 analytically ! ! A55 A(15,23,16) 106.8823 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0091 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -166.1646 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 166.1555 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -34.4295 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 171.6703 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 65.2463 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 159.4781 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 5.578 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) -100.846 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 34.4507 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -171.6822 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -65.2496 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -159.4663 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -5.5992 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) 100.8334 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -32.6375 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 87.9777 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -157.5925 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 172.5759 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -66.8089 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 47.6209 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) 70.0188 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) -169.3661 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) -54.9362 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 56.5239 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -71.9705 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) 173.0837 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) -64.8959 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) 166.6097 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,22) 51.6639 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) 178.4102 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) 49.9158 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,22) -65.03 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0161 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 119.7143 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -123.7494 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -119.6795 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0187 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.555 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 123.7822 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -116.5196 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0167 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,18) 101.4421 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,18) -24.1294 calculate D2E/DX2 analytically ! ! D46 D(10,4,14,18) -142.8399 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 32.6076 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -172.5742 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,16) -70.0249 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -88.0083 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 66.8098 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,16) 169.3592 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 157.5624 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -47.6194 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,16) 54.93 calculate D2E/DX2 analytically ! ! D56 D(4,5,13,18) 24.1044 calculate D2E/DX2 analytically ! ! D57 D(6,5,13,18) -101.4661 calculate D2E/DX2 analytically ! ! D58 D(11,5,13,18) 142.8137 calculate D2E/DX2 analytically ! ! D59 D(1,6,16,17) -56.5212 calculate D2E/DX2 analytically ! ! D60 D(1,6,16,19) 71.9741 calculate D2E/DX2 analytically ! ! D61 D(1,6,16,23) -173.0801 calculate D2E/DX2 analytically ! ! D62 D(5,6,16,17) 64.9003 calculate D2E/DX2 analytically ! ! D63 D(5,6,16,19) -166.6044 calculate D2E/DX2 analytically ! ! D64 D(5,6,16,23) -51.6586 calculate D2E/DX2 analytically ! ! D65 D(12,6,16,17) -178.4059 calculate D2E/DX2 analytically ! ! D66 D(12,6,16,19) -49.9106 calculate D2E/DX2 analytically ! ! D67 D(12,6,16,23) 65.0352 calculate D2E/DX2 analytically ! ! D68 D(5,13,18,14) -26.0639 calculate D2E/DX2 analytically ! ! D69 D(5,13,18,15) 72.5907 calculate D2E/DX2 analytically ! ! D70 D(4,14,18,13) 26.0749 calculate D2E/DX2 analytically ! ! D71 D(4,14,18,15) -72.5736 calculate D2E/DX2 analytically ! ! D72 D(21,15,18,13) 148.6782 calculate D2E/DX2 analytically ! ! D73 D(21,15,18,14) -148.681 calculate D2E/DX2 analytically ! ! D74 D(22,15,18,13) -90.2999 calculate D2E/DX2 analytically ! ! D75 D(22,15,18,14) -27.6591 calculate D2E/DX2 analytically ! ! D76 D(23,15,18,13) 27.66 calculate D2E/DX2 analytically ! ! D77 D(23,15,18,14) 90.3008 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,17) 110.4591 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,17) -128.3558 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,17) -9.0369 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,16) -110.4663 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,16) 128.3512 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,16) 9.0312 calculate D2E/DX2 analytically ! ! D84 D(6,16,17,3) -0.0006 calculate D2E/DX2 analytically ! ! D85 D(6,16,17,20) 101.1913 calculate D2E/DX2 analytically ! ! D86 D(6,16,17,22) -115.1564 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,3) -101.1551 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) 0.0368 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,22) 143.6891 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,3) 115.1464 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,20) -143.6617 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) -0.0094 calculate D2E/DX2 analytically ! ! D93 D(6,16,23,15) 109.4622 calculate D2E/DX2 analytically ! ! D94 D(17,16,23,15) -5.6352 calculate D2E/DX2 analytically ! ! D95 D(19,16,23,15) -154.4415 calculate D2E/DX2 analytically ! ! D96 D(3,17,22,15) -109.4633 calculate D2E/DX2 analytically ! ! D97 D(16,17,22,15) 5.6502 calculate D2E/DX2 analytically ! ! D98 D(20,17,22,15) 154.4153 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276446 1.314916 0.067493 2 6 0 -0.276516 2.722672 0.067509 3 6 0 -1.218936 3.383219 0.841004 4 6 0 -1.665222 2.797723 2.165252 5 6 0 -1.665244 1.239564 2.165205 6 6 0 -1.218607 0.654168 0.841063 7 1 0 0.289112 0.774445 -0.689101 8 1 0 0.288983 3.263227 -0.689063 9 1 0 -1.321251 4.463396 0.747069 10 1 0 -0.975458 3.160507 2.939959 11 1 0 -0.975739 0.876719 2.940121 12 1 0 -1.320924 -0.425991 0.746949 13 1 0 -2.648139 0.835144 2.430867 14 1 0 -2.648024 3.202144 2.431225 15 6 0 -4.826682 2.018843 1.059437 16 6 0 -3.134748 1.324258 -0.273532 17 6 0 -3.134568 2.713476 -0.273372 18 1 0 -4.659785 2.018742 2.145345 19 1 0 -2.854697 0.674299 -1.085702 20 1 0 -2.854823 3.363386 -1.085707 21 1 0 -5.903316 2.018876 0.843874 22 8 0 -4.217939 3.166842 0.475680 23 8 0 -4.218014 0.870855 0.475525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400935 1.386641 0.000000 4 C 2.920275 2.516875 1.515127 0.000000 5 C 2.516910 2.920359 2.558897 1.558158 0.000000 6 C 1.386602 2.400964 2.729052 2.558861 1.515099 7 H 1.088301 2.165175 3.379517 4.007543 3.490402 8 H 2.165180 1.088297 2.151586 3.490376 4.007625 9 H 3.386203 2.140886 1.089070 2.214504 3.538719 10 H 3.485095 2.988509 2.124734 1.098889 2.183133 11 H 2.988816 3.485449 3.278412 2.183132 1.098894 12 H 2.140876 3.386223 3.811736 3.538707 2.214515 13 H 3.382402 3.843542 3.326105 2.210971 1.095543 14 H 3.843597 3.382469 2.145666 1.095536 2.210959 15 C 4.710002 4.709916 3.863298 3.438650 3.438705 16 C 2.878589 3.200213 3.025201 3.205974 2.848517 17 C 3.200159 2.878323 2.315175 2.848326 3.205929 18 H 4.901683 4.901629 3.924607 3.094287 3.094315 19 H 2.896139 3.488946 3.704883 4.061093 3.507523 20 H 3.489144 2.896220 2.527594 3.507686 4.061299 21 H 5.723634 5.723543 4.879022 4.507115 4.507160 22 O 4.373970 3.987318 3.028910 3.083385 3.617339 23 O 3.987435 4.373912 3.929379 3.617284 3.083439 6 7 8 9 10 6 C 0.000000 7 H 2.151531 0.000000 8 H 3.379542 2.488782 0.000000 9 H 3.811770 4.273665 2.468954 0.000000 10 H 3.278144 4.523550 3.844367 2.574074 0.000000 11 H 2.124749 3.844679 4.523927 4.218188 2.283789 12 H 1.089068 2.468907 4.273671 4.889387 4.218010 13 H 2.145644 4.285478 4.925062 4.214264 2.909356 14 H 3.326263 4.925132 4.285550 2.487462 1.748720 15 C 3.863707 5.547726 5.547592 4.285028 4.435278 16 C 2.315802 3.492536 3.956539 3.766242 4.284958 17 C 3.025495 3.956546 3.492238 2.718757 3.897061 18 H 3.924910 5.837288 5.837201 4.367759 3.938185 19 H 2.527769 3.170308 4.091771 4.479705 5.091043 20 H 3.705335 4.091972 3.170312 2.630767 4.447377 21 H 4.879439 6.499599 6.499452 5.194263 5.475461 22 O 3.929762 5.233907 4.655992 3.185201 4.072639 23 O 3.029358 4.656161 5.233807 4.622913 4.672271 11 12 13 14 15 11 H 0.000000 12 H 2.574142 0.000000 13 H 1.748711 2.487476 0.000000 14 H 2.909143 4.214420 2.367000 0.000000 15 C 4.435221 4.285464 2.833376 2.833470 0.000000 16 C 3.897329 2.719322 2.791020 3.328522 2.263160 17 C 4.284945 3.766511 3.328311 2.791122 2.263216 18 H 3.938029 4.368090 2.351414 2.351456 1.098659 19 H 4.447326 2.630914 3.526300 4.336068 3.209072 20 H 5.091342 4.480050 4.336014 3.526695 3.208998 21 H 5.475380 5.194716 3.809980 3.810082 1.098001 22 O 4.672258 4.623281 3.424010 2.507994 1.424515 23 O 4.072667 3.185688 2.507817 3.424111 1.424537 16 17 18 19 20 16 C 0.000000 17 C 1.389217 0.000000 18 H 2.942619 2.942641 0.000000 19 H 1.077263 2.212792 3.937706 0.000000 20 H 2.212697 1.077279 3.937722 2.689087 0.000000 21 H 3.065299 3.065399 1.800054 3.850354 3.850234 22 O 2.264892 1.392951 2.073920 3.241776 2.081981 23 O 1.392884 2.264940 2.073911 2.081994 3.241674 21 22 23 21 H 0.000000 22 O 2.072170 0.000000 23 O 2.072167 2.295988 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 -2.109648 0.703581 -0.726948 2 6 0 -2.109483 -0.704175 -0.726673 3 6 0 -1.193731 -1.364513 0.078389 4 6 0 -0.792552 -0.778745 1.416874 5 6 0 -0.792635 0.779414 1.416544 6 6 0 -1.194249 1.364539 0.077940 7 1 0 -2.649318 1.243874 -1.502345 8 1 0 -2.649019 -1.244908 -1.501849 9 1 0 -1.088222 -2.444698 -0.011833 10 1 0 -1.508111 -1.141442 2.167863 11 1 0 -1.507993 1.142347 2.167618 12 1 0 -1.088880 2.444688 -0.012854 13 1 0 0.180679 1.183956 1.715240 14 1 0 0.180715 -1.183044 1.716025 15 6 0 2.404464 0.000173 0.418530 16 6 0 0.758557 0.694391 -0.971054 17 6 0 0.758467 -0.694826 -0.970647 18 1 0 2.200916 0.000457 1.498169 19 1 0 0.506104 1.344183 -1.792354 20 1 0 0.506415 -1.344903 -1.791865 21 1 0 3.487775 0.000182 0.239523 22 8 0 1.815901 -1.147977 -0.185282 23 8 0 1.815824 1.148011 -0.185853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100540 1.0126941 0.9486281 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 650.5227288532 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\excersise2_TS_bernyTS_exo_opt_b3lyp_trial1.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) = -500.488668964 A.U. after 2 cycles NFock= 2 Conv=0.80D-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. 53 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= 7.12D-13 1.05D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.14D-16 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 404 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 -- -19.17685 -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 -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 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 -- 0.84199 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 1.42716 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 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31851 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 4.906177 0.509960 -0.043943 -0.031230 -0.023528 0.553422 2 C 0.509960 4.906371 0.553320 -0.023520 -0.031229 -0.043957 3 C -0.043943 0.553320 4.999332 0.374473 -0.033025 -0.022705 4 C -0.031230 -0.023520 0.374473 5.060555 0.333676 -0.033028 5 C -0.023528 -0.031229 -0.033025 0.333676 5.060541 0.374493 6 C 0.553422 -0.043957 -0.022705 -0.033028 0.374493 4.999250 7 H 0.367129 -0.051753 0.006076 -0.000156 0.005698 -0.052126 8 H -0.051745 0.367134 -0.052127 0.005697 -0.000155 0.006076 9 H 0.007379 -0.042416 0.361914 -0.051196 0.005215 0.000137 10 H 0.001690 -0.005869 -0.039439 0.375825 -0.034060 0.002382 11 H -0.005864 0.001687 0.002386 -0.034066 0.375830 -0.039441 12 H -0.042415 0.007379 0.000137 0.005215 -0.051199 0.361916 13 H 0.003493 0.001074 0.001387 -0.027672 0.352747 -0.033807 14 H 0.001073 0.003495 -0.033808 0.352755 -0.027675 0.001390 15 C -0.000126 -0.000126 0.000261 -0.000444 -0.000445 0.000261 16 C -0.016871 -0.022846 -0.006327 -0.014426 -0.004111 0.109664 17 C -0.022831 -0.016932 0.109736 -0.004136 -0.014413 -0.006322 18 H -0.000061 -0.000061 0.000713 0.000521 0.000523 0.000713 19 H -0.004214 0.002109 0.001041 0.000286 0.000460 -0.018626 20 H 0.002107 -0.004216 -0.018655 0.000463 0.000286 0.001042 21 H 0.000006 0.000006 -0.000074 0.000065 0.000065 -0.000074 22 O 0.000474 0.000581 -0.010803 -0.004490 0.000319 -0.000388 23 O 0.000579 0.000474 -0.000389 0.000321 -0.004494 -0.010797 7 8 9 10 11 12 1 C 0.367129 -0.051745 0.007379 0.001690 -0.005864 -0.042415 2 C -0.051753 0.367134 -0.042416 -0.005869 0.001687 0.007379 3 C 0.006076 -0.052127 0.361914 -0.039439 0.002386 0.000137 4 C -0.000156 0.005697 -0.051196 0.375825 -0.034066 0.005215 5 C 0.005698 -0.000155 0.005215 -0.034060 0.375830 -0.051199 6 C -0.052126 0.006076 0.000137 0.002382 -0.039441 0.361916 7 H 0.624220 -0.007408 -0.000145 -0.000001 -0.000050 -0.007994 8 H -0.007408 0.624212 -0.007993 -0.000050 -0.000001 -0.000145 9 H -0.000145 -0.007993 0.613631 -0.000656 -0.000112 -0.000004 10 H -0.000001 -0.000050 -0.000656 0.602103 -0.012450 -0.000112 11 H -0.000050 -0.000001 -0.000112 -0.012450 0.602111 -0.000656 12 H -0.007994 -0.000145 -0.000004 -0.000112 -0.000656 0.613630 13 H -0.000199 0.000017 -0.000156 0.004406 -0.042576 -0.000666 14 H 0.000017 -0.000199 -0.000666 -0.042569 0.004405 -0.000156 15 C 0.000000 0.000000 -0.000038 -0.000014 -0.000014 -0.000038 16 C 0.000632 -0.000074 0.001101 0.000341 0.002064 -0.008902 17 C -0.000074 0.000631 -0.008912 0.002065 0.000341 0.001099 18 H 0.000000 0.000000 0.000009 0.000088 0.000088 0.000009 19 H 0.000298 0.000020 -0.000034 0.000003 -0.000059 -0.000379 20 H 0.000020 0.000298 -0.000381 -0.000059 0.000003 -0.000034 21 H 0.000000 0.000000 0.000000 -0.000002 -0.000002 0.000000 22 O 0.000001 -0.000014 0.000524 0.000029 -0.000028 -0.000011 23 O -0.000014 0.000001 -0.000011 -0.000028 0.000029 0.000524 13 14 15 16 17 18 1 C 0.003493 0.001073 -0.000126 -0.016871 -0.022831 -0.000061 2 C 0.001074 0.003495 -0.000126 -0.022846 -0.016932 -0.000061 3 C 0.001387 -0.033808 0.000261 -0.006327 0.109736 0.000713 4 C -0.027672 0.352755 -0.000444 -0.014426 -0.004136 0.000521 5 C 0.352747 -0.027675 -0.000445 -0.004111 -0.014413 0.000523 6 C -0.033807 0.001390 0.000261 0.109664 -0.006322 0.000713 7 H -0.000199 0.000017 0.000000 0.000632 -0.000074 0.000000 8 H 0.000017 -0.000199 0.000000 -0.000074 0.000631 0.000000 9 H -0.000156 -0.000666 -0.000038 0.001101 -0.008912 0.000009 10 H 0.004406 -0.042569 -0.000014 0.000341 0.002065 0.000088 11 H -0.042576 0.004405 -0.000014 0.002064 0.000341 0.000088 12 H -0.000666 -0.000156 -0.000038 -0.008902 0.001099 0.000009 13 H 0.605949 -0.012410 -0.000290 -0.010507 0.000554 -0.001800 14 H -0.012410 0.605936 -0.000290 0.000554 -0.010495 -0.001798 15 C -0.000290 -0.000290 4.669087 -0.058168 -0.058173 0.360630 16 C -0.010507 0.000554 -0.058168 4.923676 0.490186 0.004886 17 C 0.000554 -0.010495 -0.058173 0.490186 4.923747 0.004883 18 H -0.001800 -0.001798 0.360630 0.004886 0.004883 0.665395 19 H 0.000522 -0.000050 0.005649 0.381022 -0.042182 -0.000393 20 H -0.000050 0.000522 0.005648 -0.042180 0.381024 -0.000394 21 H 0.000259 0.000258 0.366200 0.003979 0.003982 -0.072749 22 O 0.000123 0.013067 0.255649 -0.039160 0.230611 -0.050903 23 O 0.013075 0.000123 0.255619 0.230647 -0.039162 -0.050903 19 20 21 22 23 1 C -0.004214 0.002107 0.000006 0.000474 0.000579 2 C 0.002109 -0.004216 0.000006 0.000581 0.000474 3 C 0.001041 -0.018655 -0.000074 -0.010803 -0.000389 4 C 0.000286 0.000463 0.000065 -0.004490 0.000321 5 C 0.000460 0.000286 0.000065 0.000319 -0.004494 6 C -0.018626 0.001042 -0.000074 -0.000388 -0.010797 7 H 0.000298 0.000020 0.000000 0.000001 -0.000014 8 H 0.000020 0.000298 0.000000 -0.000014 0.000001 9 H -0.000034 -0.000381 0.000000 0.000524 -0.000011 10 H 0.000003 -0.000059 -0.000002 0.000029 -0.000028 11 H -0.000059 0.000003 -0.000002 -0.000028 0.000029 12 H -0.000379 -0.000034 0.000000 -0.000011 0.000524 13 H 0.000522 -0.000050 0.000259 0.000123 0.013075 14 H -0.000050 0.000522 0.000258 0.013067 0.000123 15 C 0.005649 0.005648 0.366200 0.255649 0.255619 16 C 0.381022 -0.042180 0.003979 -0.039160 0.230647 17 C -0.042182 0.381024 0.003982 0.230611 -0.039162 18 H -0.000393 -0.000394 -0.072749 -0.050903 -0.050903 19 H 0.540700 -0.000192 0.000082 0.002501 -0.036732 20 H -0.000192 0.540746 0.000082 -0.036735 0.002500 21 H 0.000082 0.000082 0.618342 -0.035480 -0.035477 22 O 0.002501 -0.036735 -0.035480 8.190626 -0.042474 23 O -0.036732 0.002500 -0.035477 -0.042474 8.190567 Mulliken charges: 1 1 C -0.110659 2 C -0.110663 3 C -0.149482 4 C -0.285489 5 C -0.285520 6 C -0.149473 7 H 0.115828 8 H 0.115825 9 H 0.122810 10 H 0.146378 11 H 0.146375 12 H 0.122803 13 H 0.146527 14 H 0.146521 15 C 0.199162 16 C 0.074821 17 C 0.074773 18 H 0.140604 19 H 0.168169 20 H 0.168156 21 H 0.150532 22 O -0.474018 23 O -0.473980 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005169 2 C 0.005161 3 C -0.026672 4 C 0.007410 5 C 0.007383 6 C -0.026670 15 C 0.490298 16 C 0.242990 17 C 0.242929 22 O -0.474018 23 O -0.473980 APT charges: 1 1 C -0.099036 2 C -0.099347 3 C 0.123622 4 C 0.068953 5 C 0.068949 6 C 0.123419 7 H 0.001905 8 H 0.001919 9 H -0.027094 10 H -0.041898 11 H -0.041904 12 H -0.027099 13 H -0.021299 14 H -0.021303 15 C 0.788444 16 C 0.345875 17 C 0.345683 18 H -0.070682 19 H 0.008142 20 H 0.008105 21 H -0.078394 22 O -0.678388 23 O -0.678572 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097131 2 C -0.097428 3 C 0.096528 4 C 0.005752 5 C 0.005746 6 C 0.096321 15 C 0.639368 16 C 0.354016 17 C 0.353789 22 O -0.678388 23 O -0.678572 Electronic spatial extent (au): = 1462.9372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2919 Y= 0.0003 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= 0.0008 XZ= 2.5913 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5869 YY= -1.7870 ZZ= 3.3739 XY= 0.0008 XZ= 2.5913 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3443 YYY= -0.0025 ZZZ= -4.5867 XYY= -4.5873 XXY= 0.0039 XXZ= 2.3254 XZZ= 4.2953 YZZ= 0.0014 YYZ= -4.6289 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4007 YYYY= -454.0307 ZZZZ= -400.8073 XXXY= 0.0092 XXXZ= 25.2341 YYYX= -0.0006 YYYZ= 0.0008 ZZZX= -1.4105 ZZZY= -0.0057 XXYY= -270.3240 XXZZ= -230.4655 YYZZ= -137.0199 XXYZ= 0.0057 YYXZ= 2.4751 ZZXY= -0.0015 N-N= 6.505227288532D+02 E-N=-2.466014028363D+03 KE= 4.958562937628D+02 Exact polarizability: 121.195 0.003 96.577 6.400 0.001 86.091 Approx polarizability: 204.024 0.016 180.116 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 --- -528.9552 -6.1581 -0.0004 0.0004 0.0007 2.3592 Low frequencies --- 12.7541 98.5136 123.2431 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5924598 5.1139933 9.0113033 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 -- -528.9552 98.5080 123.2388 Red. masses -- 6.9477 4.2688 2.4714 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4146 0.0098 10.0875 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 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 5 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 6 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 7 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 8 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 9 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.02 0.00 0.03 10 1 -0.11 -0.02 -0.11 0.07 0.10 -0.02 -0.05 0.01 0.02 11 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 -0.06 -0.01 0.02 12 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 13 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 14 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 15 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 16 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 17 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 18 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 19 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 20 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 21 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 22 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 0.09 0.01 -0.13 23 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 4 5 6 A A A Frequencies -- 135.1216 172.9567 199.8749 Red. masses -- 4.5112 4.0382 1.8502 Frc consts -- 0.0485 0.0712 0.0435 IR Inten -- 0.0264 0.4463 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 -0.03 -0.01 -0.05 0.21 0.00 -0.11 0.16 -0.01 -0.05 5 6 0.03 -0.01 0.05 0.21 0.00 -0.11 -0.16 -0.01 0.05 6 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 0.02 0.01 7 1 -0.16 0.05 0.15 -0.15 0.00 0.13 0.06 0.02 -0.06 8 1 0.16 0.05 -0.15 -0.15 0.00 0.13 -0.06 0.02 0.06 9 1 0.28 0.08 -0.22 0.04 0.00 -0.07 -0.03 0.01 -0.02 10 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 0.42 -0.21 0.10 11 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 -0.42 -0.21 -0.10 12 1 -0.28 0.08 0.22 0.04 0.00 -0.07 0.03 0.01 0.02 13 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 -0.31 0.16 0.31 14 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 0.31 0.16 -0.31 15 6 0.00 0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 16 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 0.01 -0.02 0.00 17 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 -0.01 -0.02 0.00 18 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 0.05 0.00 19 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 -0.03 -0.01 20 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 -0.03 0.01 21 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 -0.05 0.00 22 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 -0.04 -0.01 0.05 23 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 0.04 -0.01 -0.05 7 8 9 A A A Frequencies -- 244.3119 278.3902 369.6461 Red. masses -- 6.9596 4.5422 3.0235 Frc consts -- 0.2448 0.2074 0.2434 IR Inten -- 0.3916 0.2556 0.6289 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 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 5 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 6 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 7 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 8 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 9 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 10 1 0.05 0.01 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 11 1 -0.05 0.01 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 12 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 13 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 14 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 15 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 16 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 17 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 18 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 19 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 20 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 21 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 22 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 23 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 10 11 12 A A A Frequencies -- 507.8308 539.4905 592.9268 Red. masses -- 4.7182 4.0273 3.8955 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5672 0.8417 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 0.04 0.07 -0.16 2 6 0.14 -0.04 -0.20 -0.21 -0.14 0.00 -0.03 0.06 0.16 3 6 -0.11 -0.05 0.02 -0.02 -0.03 -0.14 0.11 0.03 0.01 4 6 -0.02 0.11 -0.05 -0.03 0.15 -0.16 0.01 -0.06 0.04 5 6 0.02 0.11 0.05 0.03 0.15 0.16 -0.01 -0.06 -0.05 6 6 0.11 -0.05 -0.02 0.02 -0.03 0.14 -0.10 0.04 -0.01 7 1 -0.31 0.03 0.37 0.45 -0.05 -0.11 0.18 -0.04 -0.33 8 1 0.31 0.03 -0.37 -0.45 -0.05 0.11 -0.18 -0.04 0.33 9 1 0.03 -0.03 0.06 0.01 -0.05 0.10 -0.05 0.02 -0.02 10 1 0.10 0.10 0.06 -0.09 0.09 -0.25 -0.17 -0.03 -0.11 11 1 -0.10 0.10 -0.06 0.09 0.09 0.25 0.17 -0.03 0.11 12 1 -0.03 -0.03 -0.06 -0.01 -0.05 -0.10 0.05 0.02 0.02 13 1 -0.02 0.10 0.17 0.08 0.09 0.12 0.05 -0.08 -0.25 14 1 0.02 0.10 -0.17 -0.08 0.09 -0.12 -0.05 -0.08 0.25 15 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 16 6 -0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 0.18 17 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 18 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 19 1 -0.13 -0.03 0.12 -0.10 0.05 0.11 -0.24 0.04 0.23 20 1 0.13 -0.03 -0.12 0.10 0.05 -0.11 0.23 0.04 -0.23 21 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 22 8 -0.06 -0.03 0.06 -0.01 0.01 0.01 -0.05 -0.03 0.06 23 8 0.06 -0.03 -0.06 0.01 0.01 -0.01 0.05 -0.03 -0.06 13 14 15 A A A Frequencies -- 595.6486 707.4185 745.6971 Red. masses -- 5.4319 1.2354 5.6449 Frc consts -- 1.1355 0.3643 1.8494 IR Inten -- 0.8930 31.6182 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 0.05 0.05 0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 5 6 0.05 -0.05 0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 6 6 -0.02 -0.31 0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 7 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 8 1 -0.03 -0.21 -0.07 0.31 0.03 -0.24 0.27 0.07 -0.22 9 1 -0.04 0.30 0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 10 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 11 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 12 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 13 1 0.09 0.04 -0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 14 1 0.09 -0.04 -0.03 0.00 -0.02 -0.02 0.03 0.04 -0.07 15 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 16 6 0.05 0.02 -0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 17 6 0.05 -0.02 -0.08 0.01 0.02 0.03 -0.09 0.02 -0.09 18 1 0.02 0.00 0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 19 1 0.20 0.00 -0.14 -0.26 0.06 0.19 0.14 0.22 0.04 20 1 0.21 0.00 -0.15 -0.26 -0.06 0.19 0.14 -0.22 0.04 21 1 0.01 0.00 0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 22 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 23 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.9353 811.9936 834.9584 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7149 0.0035 19.2610 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 -0.03 -0.03 0.02 0.03 0.02 -0.03 -0.02 -0.01 0.06 5 6 -0.03 0.03 0.02 -0.03 0.02 0.03 0.02 -0.01 -0.06 6 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 0.02 0.02 -0.01 7 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 -0.14 0.04 0.18 8 1 0.22 0.09 -0.21 -0.15 0.00 0.17 0.14 0.04 -0.18 9 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 0.17 0.05 -0.10 10 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 0.07 0.01 0.15 11 1 0.15 0.12 0.15 0.06 0.03 0.11 -0.07 0.02 -0.15 12 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 -0.17 0.05 0.10 13 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 -0.03 0.01 0.05 14 1 0.07 0.09 -0.16 0.00 0.04 0.10 0.03 0.02 -0.05 15 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.03 0.00 16 6 -0.01 0.02 0.00 0.08 -0.07 0.02 0.08 -0.06 0.05 17 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 -0.08 -0.06 -0.05 18 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.06 0.00 19 1 0.37 -0.21 -0.32 -0.18 0.05 0.21 -0.36 0.21 0.42 20 1 0.36 0.21 -0.32 0.18 0.05 -0.21 0.36 0.21 -0.42 21 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.08 0.00 22 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 0.01 0.01 23 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 0.01 -0.01 19 20 21 A A A Frequencies -- 840.1824 855.6423 875.7954 Red. masses -- 2.2423 1.4325 3.2583 Frc consts -- 0.9326 0.6179 1.4725 IR Inten -- 0.0202 0.2021 20.3065 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.05 -0.01 -0.01 0.04 -0.04 0.02 0.03 2 6 0.05 0.01 0.05 -0.02 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 -0.11 0.14 -0.10 0.04 0.06 -0.08 0.02 0.01 0.01 5 6 -0.11 -0.14 -0.10 0.04 -0.06 -0.08 -0.02 0.01 -0.01 6 6 0.03 -0.08 0.05 -0.02 -0.05 0.05 0.00 -0.04 0.01 7 1 0.03 0.02 0.09 0.26 0.01 -0.14 0.13 0.01 -0.10 8 1 0.03 -0.02 0.09 0.26 -0.01 -0.15 -0.13 0.01 0.10 9 1 0.01 0.07 0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 10 1 0.21 -0.15 0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 11 1 0.21 0.15 0.06 -0.22 -0.31 -0.21 0.00 0.03 0.00 12 1 0.01 -0.07 0.24 -0.14 -0.03 0.18 0.21 -0.07 -0.09 13 1 0.08 -0.41 -0.35 -0.13 0.17 0.17 -0.01 0.04 -0.05 14 1 0.08 0.41 -0.35 -0.13 -0.17 0.17 0.01 0.04 0.05 15 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 16 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 17 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.17 0.08 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 19 1 -0.04 0.04 0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 20 1 -0.04 -0.04 0.03 0.18 0.12 -0.16 0.35 0.38 -0.20 21 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 23 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 22 23 24 A A A Frequencies -- 924.8137 948.4791 961.8780 Red. masses -- 2.2220 3.1703 1.2946 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6382 48.5511 1.5856 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 0.02 -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 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 5 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 6 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 7 1 -0.22 -0.24 -0.07 0.22 0.04 -0.11 -0.24 0.09 0.19 8 1 0.22 -0.24 0.07 -0.22 0.04 0.11 -0.25 -0.10 0.20 9 1 -0.05 0.11 0.25 0.06 -0.02 -0.08 0.50 0.07 -0.15 10 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.01 0.15 0.02 11 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 12 1 0.05 0.11 -0.25 -0.05 -0.02 0.08 0.50 -0.07 -0.15 13 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 14 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 15 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 16 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 17 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 18 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 19 1 -0.01 0.11 0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 20 1 0.01 0.11 -0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 21 1 0.00 0.13 0.00 0.00 0.47 0.00 0.00 0.00 0.00 22 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 23 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 25 26 27 A A A Frequencies -- 962.4822 1006.9271 1012.1110 Red. masses -- 1.7850 5.4115 1.7602 Frc consts -- 0.9742 3.2327 1.0624 IR Inten -- 12.8702 19.5937 7.3856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.12 0.00 0.00 -0.03 0.08 -0.06 0.05 2 6 0.03 -0.04 -0.12 0.00 -0.01 -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 -0.02 -0.04 0.06 0.01 0.02 -0.01 0.02 -0.03 0.08 5 6 0.02 -0.04 -0.06 0.01 -0.02 -0.01 -0.02 -0.03 -0.08 6 6 0.01 0.10 -0.02 -0.02 0.03 0.04 -0.05 0.09 0.04 7 1 0.52 -0.13 -0.33 -0.09 0.01 0.04 -0.15 0.02 0.27 8 1 -0.51 -0.13 0.32 -0.09 -0.01 0.04 0.15 0.03 -0.27 9 1 0.13 0.11 0.01 0.23 0.01 -0.02 -0.49 0.00 0.33 10 1 0.06 -0.08 0.12 -0.04 0.12 0.00 0.01 -0.05 0.06 11 1 -0.06 -0.07 -0.12 -0.04 -0.12 0.00 -0.01 -0.05 -0.06 12 1 -0.14 0.12 0.00 0.23 -0.01 -0.03 0.48 0.00 -0.33 13 1 -0.02 -0.06 0.09 -0.02 0.04 0.00 -0.04 -0.01 -0.05 14 1 0.02 -0.06 -0.09 -0.02 -0.04 0.00 0.04 -0.01 0.05 15 6 0.00 -0.03 0.00 0.27 0.00 0.27 0.00 0.02 0.00 16 6 -0.01 -0.01 0.01 -0.21 0.06 -0.18 -0.02 0.02 0.01 17 6 0.01 -0.02 -0.01 -0.21 -0.06 -0.18 0.02 0.02 -0.01 18 1 0.00 -0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 19 1 -0.08 -0.04 0.01 -0.15 0.24 -0.08 0.08 -0.01 -0.05 20 1 0.07 -0.04 -0.01 -0.15 -0.24 -0.08 -0.08 -0.01 0.05 21 1 0.00 -0.06 0.00 0.27 0.00 0.26 0.00 0.02 0.00 22 8 0.00 0.02 0.00 0.05 -0.16 0.02 -0.01 -0.01 0.00 23 8 0.00 0.02 0.00 0.05 0.16 0.02 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1022.2489 1053.6151 1071.0830 Red. masses -- 2.7676 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3800 IR Inten -- 5.1594 5.9491 97.2714 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 -0.03 -0.15 -0.06 0.17 -0.01 -0.01 -0.01 -0.01 -0.02 5 6 -0.03 0.15 -0.06 -0.17 -0.01 0.01 -0.01 0.01 -0.02 6 6 -0.05 -0.13 0.02 0.07 0.04 -0.05 -0.03 0.00 0.04 7 1 -0.03 -0.07 0.21 0.00 -0.01 0.08 -0.05 -0.08 0.01 8 1 -0.03 0.07 0.21 0.00 -0.01 -0.08 -0.05 0.08 0.01 9 1 -0.15 0.17 -0.33 0.13 0.07 -0.06 0.14 0.03 -0.08 10 1 -0.03 -0.17 -0.06 -0.25 0.05 -0.38 0.00 0.12 0.05 11 1 -0.03 0.17 -0.06 0.25 0.05 0.38 0.00 -0.12 0.05 12 1 -0.15 -0.17 -0.33 -0.13 0.07 0.06 0.14 -0.03 -0.08 13 1 -0.05 0.32 -0.23 0.02 -0.13 -0.44 -0.03 0.10 -0.06 14 1 -0.05 -0.32 -0.23 -0.02 -0.13 0.44 -0.03 -0.10 -0.06 15 6 0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 -0.13 16 6 -0.01 -0.02 0.00 0.03 -0.01 0.03 -0.04 0.11 -0.03 17 6 -0.01 0.02 0.00 -0.03 -0.01 -0.03 -0.04 -0.11 -0.03 18 1 0.01 0.00 0.02 0.00 0.05 0.00 -0.09 0.00 -0.11 19 1 0.01 -0.13 -0.09 0.06 0.00 0.03 0.29 0.50 0.16 20 1 0.01 0.13 -0.09 -0.06 0.00 -0.03 0.29 -0.50 0.16 21 1 0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 -0.11 22 8 -0.01 0.00 -0.01 0.02 0.01 0.01 0.08 0.00 0.06 23 8 -0.01 0.00 -0.01 -0.02 0.01 -0.01 0.08 0.00 0.06 31 32 33 A A A Frequencies -- 1095.2422 1111.4627 1158.0972 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 -0.04 0.00 0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 5 6 0.04 0.00 -0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 6 6 -0.02 -0.01 0.02 0.04 0.00 0.06 0.00 0.00 0.00 7 1 0.01 0.01 -0.02 0.13 0.47 0.10 -0.01 -0.02 -0.01 8 1 -0.01 0.01 0.02 0.13 -0.47 0.10 -0.01 0.02 -0.01 9 1 -0.04 -0.03 0.01 0.10 -0.03 0.31 0.02 0.00 0.02 10 1 0.05 -0.01 0.08 -0.03 -0.24 -0.11 0.01 0.03 0.02 11 1 -0.05 -0.01 -0.08 -0.03 0.24 -0.11 0.01 -0.03 0.02 12 1 0.04 -0.03 -0.01 0.10 0.03 0.31 0.02 0.00 0.02 13 1 -0.01 0.05 0.09 -0.01 0.16 -0.12 -0.01 0.03 -0.02 14 1 0.01 0.05 -0.09 -0.01 -0.16 -0.12 -0.01 -0.03 -0.02 15 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 -0.12 0.00 0.14 16 6 0.13 0.00 0.21 -0.01 0.01 0.00 0.02 0.01 0.01 17 6 -0.13 0.00 -0.21 -0.01 -0.01 0.00 0.02 -0.01 0.01 18 1 0.00 0.19 0.00 -0.01 0.00 -0.01 0.61 0.00 0.29 19 1 0.58 -0.12 -0.04 0.03 0.03 0.00 0.02 0.01 0.01 20 1 -0.59 -0.11 0.04 0.03 -0.03 0.00 0.02 -0.01 0.01 21 1 0.00 0.16 0.00 -0.01 0.00 -0.01 -0.27 0.00 -0.65 22 8 0.10 0.04 0.10 0.01 0.00 0.00 0.02 -0.01 -0.05 23 8 -0.10 0.04 -0.10 0.01 0.00 0.00 0.02 0.01 -0.05 34 35 36 A A A Frequencies -- 1184.5125 1184.7511 1206.1417 Red. masses -- 1.1413 1.1723 1.8395 Frc consts -- 0.9435 0.9695 1.5767 IR Inten -- 47.0214 0.1498 208.1170 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 0.01 0.02 0.00 0.01 0.01 0.01 -0.02 0.00 -0.01 5 6 0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.01 6 6 -0.02 0.00 -0.01 0.04 0.04 0.05 0.01 0.01 0.00 7 1 0.16 0.36 0.15 -0.17 -0.38 -0.15 0.10 0.23 0.09 8 1 0.18 -0.40 0.16 0.15 -0.34 0.14 0.10 -0.23 0.09 9 1 -0.20 0.02 -0.39 -0.28 0.05 -0.44 -0.10 0.00 -0.18 10 1 -0.02 -0.02 -0.05 0.01 0.10 0.05 0.07 0.27 0.20 11 1 -0.02 0.03 -0.05 0.00 0.10 -0.04 0.07 -0.27 0.20 12 1 -0.17 -0.02 -0.34 0.30 0.05 0.48 -0.10 0.00 -0.18 13 1 0.06 -0.28 0.19 -0.02 0.08 -0.05 -0.02 0.01 -0.02 14 1 0.06 0.29 0.19 0.01 0.04 0.03 -0.02 -0.01 -0.02 15 6 -0.04 0.00 -0.01 0.00 0.00 0.00 0.09 0.00 0.06 16 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.06 0.05 0.05 17 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.06 -0.05 0.05 18 1 0.05 0.00 0.01 0.00 0.02 0.00 -0.03 0.00 0.03 19 1 0.00 -0.03 -0.05 0.00 0.01 0.01 0.31 0.31 0.18 20 1 0.00 0.03 -0.05 0.00 0.00 0.00 0.31 -0.31 0.18 21 1 -0.04 0.00 -0.06 0.00 -0.02 0.00 0.09 0.00 0.09 22 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 23 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 37 38 39 A A A Frequencies -- 1207.9832 1236.3024 1298.8934 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1258 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 0.00 0.00 0.05 -0.01 -0.02 5 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 0.02 6 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 7 1 0.00 0.01 0.00 0.05 0.14 0.05 0.02 0.02 0.00 8 1 0.00 0.01 0.00 0.05 -0.14 0.05 -0.02 0.02 0.00 9 1 0.01 0.00 0.01 -0.10 -0.02 -0.03 0.01 -0.01 0.04 10 1 0.00 -0.01 0.00 0.10 0.41 0.33 0.04 0.51 0.21 11 1 0.00 -0.01 0.00 0.10 -0.41 0.33 -0.04 0.51 -0.21 12 1 -0.01 0.00 -0.01 -0.10 0.02 -0.03 -0.01 -0.01 -0.04 13 1 0.00 0.01 0.00 -0.06 0.22 -0.21 0.07 -0.40 0.14 14 1 0.00 0.01 0.00 -0.06 -0.22 -0.21 -0.07 -0.40 -0.14 15 6 0.00 0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.01 0.01 0.01 17 6 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 18 1 0.00 0.70 0.00 -0.02 0.00 -0.02 0.00 0.03 0.00 19 1 0.02 0.03 0.02 -0.21 -0.15 -0.07 -0.03 -0.05 -0.02 20 1 -0.02 0.03 -0.02 -0.21 0.15 -0.07 0.03 -0.05 0.02 21 1 0.00 -0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 22 8 0.02 -0.01 -0.02 0.03 0.01 0.03 0.00 0.00 0.00 23 8 -0.02 -0.01 0.02 0.03 -0.01 0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2530 1318.6897 1371.3462 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0282 0.8600 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 -0.01 0.01 0.12 0.08 0.02 0.08 0.06 5 6 0.00 0.00 0.01 0.01 -0.12 0.08 -0.02 0.08 -0.06 6 6 0.00 0.00 0.00 -0.05 0.02 -0.10 -0.02 -0.01 -0.03 7 1 0.01 0.01 0.00 0.09 0.14 0.09 0.11 0.24 0.09 8 1 -0.01 0.01 0.00 0.09 -0.14 0.09 -0.11 0.24 -0.09 9 1 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.17 -0.01 -0.28 10 1 0.01 0.05 0.03 -0.07 -0.23 -0.17 -0.08 -0.24 -0.18 11 1 -0.01 0.05 -0.03 -0.07 0.23 -0.17 0.08 -0.24 0.19 12 1 0.00 0.00 0.00 0.02 0.02 -0.02 0.17 -0.01 0.28 13 1 0.01 -0.04 0.01 -0.09 0.42 -0.34 0.06 -0.36 0.27 14 1 -0.01 -0.04 -0.01 -0.09 -0.42 -0.34 -0.06 -0.36 -0.27 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 17 6 0.06 -0.06 0.05 -0.02 0.03 0.01 0.00 0.00 0.00 18 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 19 1 0.38 0.46 0.23 0.16 0.08 0.04 0.00 0.00 0.00 20 1 -0.38 0.46 -0.23 0.16 -0.08 0.04 0.00 0.00 0.00 21 1 0.00 -0.25 0.00 -0.01 0.00 -0.03 0.00 -0.03 0.00 22 8 0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4338 1453.8153 1464.4745 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6842 IR Inten -- 2.7757 81.0213 4.2185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 -0.03 -0.06 -0.03 0.00 0.00 0.00 2 6 0.01 -0.06 0.00 -0.04 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 -0.03 -0.05 -0.09 0.01 0.07 0.00 0.00 0.01 0.00 5 6 0.03 -0.05 0.09 0.01 -0.07 0.00 0.00 0.01 0.00 6 6 -0.04 0.04 -0.09 0.02 0.05 0.08 0.00 0.00 0.00 7 1 0.20 0.39 0.16 0.05 0.07 0.00 0.00 -0.01 -0.01 8 1 -0.20 0.39 -0.16 0.05 -0.07 0.00 0.00 -0.01 0.01 9 1 -0.21 0.05 -0.30 -0.04 -0.03 -0.27 0.01 0.00 0.00 10 1 0.07 0.16 0.11 -0.02 -0.24 -0.17 0.02 -0.02 0.01 11 1 -0.07 0.16 -0.11 -0.02 0.24 -0.17 -0.02 -0.02 -0.01 12 1 0.21 0.05 0.30 -0.04 0.03 -0.27 -0.01 0.00 0.00 13 1 -0.01 0.24 -0.16 -0.07 0.20 -0.11 0.02 -0.05 0.00 14 1 0.01 0.24 0.16 -0.07 -0.20 -0.11 -0.02 -0.05 0.00 15 6 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 -0.12 0.00 16 6 0.00 0.00 0.00 0.07 0.21 0.01 -0.04 -0.03 -0.03 17 6 0.00 0.00 0.00 0.07 -0.21 0.01 0.04 -0.03 0.03 18 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 0.70 0.00 19 1 -0.01 0.00 0.01 -0.39 -0.15 -0.17 0.10 0.14 0.05 20 1 0.01 0.00 -0.01 -0.39 0.15 -0.17 -0.10 0.14 -0.05 21 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 0.64 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 -0.03 23 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 0.03 46 47 48 A A A Frequencies -- 1482.7937 1521.1309 1540.2697 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0694 1.3316 6.2179 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 -0.01 0.03 -0.01 0.01 -0.04 0.04 -0.01 0.04 -0.05 5 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 -0.01 -0.04 -0.05 6 6 0.09 0.00 0.12 0.01 0.01 0.01 0.02 0.02 0.02 7 1 -0.20 -0.23 -0.18 0.02 0.06 0.01 0.03 0.05 0.02 8 1 -0.20 0.23 -0.18 -0.02 0.06 -0.01 0.03 -0.05 0.02 9 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 -0.02 -0.03 10 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 0.35 -0.26 0.18 11 1 -0.06 0.05 -0.10 0.36 0.25 0.21 0.35 0.26 0.18 12 1 -0.30 0.00 -0.41 -0.02 0.01 -0.02 0.00 0.02 -0.03 13 1 -0.01 0.09 -0.17 -0.23 0.26 0.37 -0.23 0.26 0.34 14 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 -0.23 -0.26 0.34 15 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 16 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 17 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 18 1 0.01 0.00 0.00 0.00 0.02 0.00 -0.09 0.00 -0.02 19 1 0.11 0.04 0.06 0.01 0.01 0.00 0.06 0.03 0.05 20 1 0.11 -0.04 0.06 -0.01 0.01 0.00 0.06 -0.03 0.05 21 1 0.00 0.00 0.01 0.00 0.03 0.00 -0.01 0.00 -0.08 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 49 50 51 A A A Frequencies -- 1559.5599 1583.0281 1601.6587 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2847 1.6183 5.5122 IR Inten -- 8.0918 7.1362 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 0.16 0.12 0.16 2 6 0.07 -0.22 0.05 0.00 0.00 0.00 -0.15 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 -0.01 -0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 5 6 -0.01 0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 0.03 6 6 -0.05 -0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 7 1 -0.15 -0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 -0.04 8 1 -0.15 0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 0.04 9 1 -0.06 0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 10 1 0.28 -0.09 0.22 0.04 -0.03 0.03 -0.11 0.06 -0.09 11 1 0.28 0.08 0.22 0.04 0.03 0.03 0.11 0.06 0.09 12 1 -0.06 -0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 0.25 13 1 -0.14 0.07 0.37 -0.03 0.04 0.03 -0.04 0.01 0.23 14 1 -0.14 -0.07 0.37 -0.03 -0.04 0.03 0.04 0.01 -0.23 15 6 0.01 0.00 0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 16 6 0.00 0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 17 6 0.00 -0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 18 1 -0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 19 1 -0.09 -0.06 -0.14 0.00 0.00 0.01 0.02 0.00 -0.01 20 1 -0.09 0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 0.01 21 1 0.00 0.00 -0.04 0.09 0.00 0.68 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.3646 3020.9979 3036.2978 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5678 106.8254 72.4645 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 0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 5 6 -0.03 0.02 0.04 0.00 0.00 0.00 -0.02 0.02 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 10 1 -0.46 -0.22 0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 11 1 0.46 -0.22 -0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 1 -0.12 -0.04 -0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 14 1 0.12 -0.04 0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 15 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 19 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.52 0.00 -0.12 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2305 3069.1604 3087.4348 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3295 7.6703 35.9462 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 0.06 -0.02 0.01 -0.06 0.02 0.00 5 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 10 1 0.00 0.00 0.00 -0.06 -0.04 0.08 0.12 0.07 -0.14 11 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 12 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 13 1 0.06 0.02 0.02 0.62 0.25 0.18 0.60 0.24 0.18 14 1 0.06 -0.02 0.02 -0.62 0.24 -0.18 0.60 -0.24 0.18 15 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.83 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4978 3159.2627 3171.8907 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9097 5.8046 49.5665 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 7 1 0.25 -0.25 0.35 -0.15 0.15 -0.21 -0.25 0.25 -0.36 8 1 -0.25 -0.25 -0.35 -0.15 -0.15 -0.21 0.25 0.25 0.36 9 1 -0.05 0.50 0.04 -0.07 0.63 0.06 -0.05 0.49 0.04 10 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 11 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 12 1 0.05 0.50 -0.04 -0.07 -0.63 0.06 0.05 0.49 -0.04 13 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 14 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8105 3290.8771 3307.6186 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7642 0.0868 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.04 -0.05 0.02 -0.04 0.05 17 6 0.00 0.00 0.00 0.02 0.04 0.05 0.02 0.04 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.00 0.00 0.18 -0.43 0.53 -0.18 0.44 -0.53 20 1 0.00 0.00 0.00 -0.18 -0.43 -0.53 -0.17 -0.43 -0.52 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.863981782.118811902.47488 X 0.99987 0.00000 0.01598 Y 0.00000 1.00000 0.00006 Z -0.01598 -0.00006 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 1.01269 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.4 (Joules/Mol) 121.69728 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.31 194.41 248.85 287.57 (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 4346.54 4368.55 4404.42 4415.83 4442.12 4537.17 4545.47 4563.64 4583.67 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 23.564 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 0.431443D-73 -73.365076 -168.929331 Total V=0 0.691109D+16 15.839546 36.471903 Vib (Bot) 0.913452D-87 -87.039314 -200.415428 Vib (Bot) 1 0.208396D+01 0.318889 0.734269 Vib (Bot) 2 0.165696D+01 0.219313 0.504987 Vib (Bot) 3 0.150678D+01 0.178050 0.409976 Vib (Bot) 4 0.116405D+01 0.065971 0.151905 Vib (Bot) 5 0.997649D+00 -0.001022 -0.002354 Vib (Bot) 6 0.800995D+00 -0.096370 -0.221900 Vib (Bot) 7 0.691205D+00 -0.160393 -0.369319 Vib (Bot) 8 0.492642D+00 -0.307469 -0.707973 Vib (Bot) 9 0.321381D+00 -0.492979 -1.135127 Vib (Bot) 10 0.293817D+00 -0.531924 -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) 0.146322D+03 2.165308 4.985806 Vib (V=0) 1 0.264310D+01 0.422114 0.971953 Vib (V=0) 2 0.223076D+01 0.348453 0.802343 Vib (V=0) 3 0.208757D+01 0.319642 0.736003 Vib (V=0) 4 0.176689D+01 0.247210 0.569221 Vib (V=0) 5 0.161593D+01 0.208423 0.479912 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 0.079877 0.183923 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 0.640706D+06 5.806659 13.370326 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009857 0.000012863 -0.000005635 2 6 -0.000006166 -0.000010438 -0.000001945 3 6 -0.000002750 -0.000011668 0.000000524 4 6 0.000006686 0.000006594 0.000008972 5 6 0.000007161 -0.000005226 0.000015126 6 6 -0.000022300 0.000006543 -0.000004712 7 1 0.000000236 0.000001165 -0.000000594 8 1 -0.000000427 -0.000000582 -0.000001341 9 1 -0.000000124 -0.000000107 -0.000005585 10 1 -0.000003282 -0.000001151 0.000001525 11 1 -0.000003665 0.000001535 0.000000867 12 1 0.000005293 -0.000000832 -0.000002274 13 1 -0.000007889 -0.000005068 -0.000010116 14 1 -0.000010771 0.000005493 -0.000008391 15 6 0.000045113 0.000000850 -0.000039787 16 6 0.000017174 -0.000031789 0.000019776 17 6 -0.000011477 0.000029547 0.000009916 18 1 0.000010370 0.000000007 -0.000004021 19 1 -0.000006235 -0.000001957 -0.000004719 20 1 0.000000782 0.000002030 0.000001325 21 1 0.000001118 0.000001070 -0.000003387 22 8 -0.000011339 -0.000051633 0.000018336 23 8 -0.000017365 0.000052753 0.000016141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052753 RMS 0.000014861 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044841 RMS 0.000006190 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 0.43944 Eigenvectors required to have negative eigenvalues: R8 R16 D91 D89 D98 1 0.56554 0.56523 -0.16959 0.16957 0.14498 D95 D85 D87 R23 D11 1 -0.14493 -0.11839 0.11837 -0.11437 -0.11054 Angle between quadratic step and forces= 81.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028079 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 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 2.62030 0.00001 0.00000 0.00000 0.00000 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62037 0.00000 0.00000 -0.00008 -0.00008 2.62029 R5 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.86318 0.00000 0.00000 -0.00001 -0.00001 2.86316 R7 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R8 4.37505 -0.00001 0.00000 0.00083 0.00083 4.37588 R9 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R10 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R11 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R12 2.86312 0.00000 0.00000 0.00004 0.00004 2.86316 R13 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R14 2.07028 0.00000 0.00000 0.00001 0.00001 2.07028 R15 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R16 4.37623 -0.00001 0.00000 -0.00032 -0.00032 4.37591 R17 4.44353 0.00000 0.00000 -0.00237 -0.00237 4.44116 R18 4.44361 -0.00001 0.00000 -0.00245 -0.00245 4.44115 R19 2.07617 0.00000 0.00000 0.00002 0.00002 2.07618 R20 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R21 2.69194 -0.00004 0.00000 -0.00015 -0.00015 2.69179 R22 2.69199 -0.00004 0.00000 -0.00019 -0.00019 2.69179 R23 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R24 2.03573 0.00000 0.00000 0.00001 0.00001 2.03574 R25 2.63217 -0.00001 0.00000 0.00003 0.00003 2.63220 R26 2.03576 0.00000 0.00000 -0.00002 -0.00002 2.03574 R27 2.63230 -0.00002 0.00000 -0.00009 -0.00009 2.63220 A1 2.06745 0.00000 0.00000 -0.00003 -0.00003 2.06741 A2 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A3 2.09937 0.00000 0.00000 0.00001 0.00001 2.09938 A4 2.06736 0.00000 0.00000 0.00005 0.00005 2.06741 A5 2.09055 0.00000 0.00000 -0.00001 -0.00001 2.09053 A6 2.09941 0.00000 0.00000 -0.00002 -0.00002 2.09938 A7 2.09862 0.00000 0.00000 0.00016 0.00016 2.09877 A8 2.08084 0.00000 0.00000 -0.00002 -0.00002 2.08081 A9 1.72749 0.00000 0.00000 -0.00015 -0.00015 1.72734 A10 2.01639 0.00000 0.00000 0.00005 0.00005 2.01644 A11 1.63603 0.00000 0.00000 -0.00024 -0.00024 1.63579 A12 1.73926 0.00000 0.00000 -0.00003 -0.00003 1.73924 A13 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96752 A14 1.87938 0.00000 0.00000 0.00009 0.00009 1.87947 A15 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A16 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A17 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A18 1.84426 0.00000 0.00000 0.00001 0.00001 1.84427 A19 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A20 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A21 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A22 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A23 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A24 1.84424 0.00000 0.00000 0.00004 0.00004 1.84427 A25 2.09874 0.00000 0.00000 0.00003 0.00003 2.09878 A26 2.08088 0.00000 0.00000 -0.00007 -0.00007 2.08081 A27 1.72725 0.00000 0.00000 0.00008 0.00008 1.72733 A28 2.01645 0.00000 0.00000 -0.00001 -0.00001 2.01644 A29 1.63577 0.00000 0.00000 0.00001 0.00001 1.63578 A30 1.73925 0.00000 0.00000 -0.00001 -0.00001 1.73924 A31 2.15589 -0.00001 0.00000 -0.00021 -0.00021 2.15568 A32 2.15580 -0.00001 0.00000 -0.00012 -0.00012 2.15568 A33 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A34 1.91792 0.00000 0.00000 -0.00003 -0.00003 1.91789 A35 1.91788 0.00000 0.00000 0.00001 0.00001 1.91789 A36 1.91616 0.00000 0.00000 -0.00001 -0.00001 1.91615 A37 1.91613 0.00000 0.00000 0.00002 0.00002 1.91615 A38 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A39 1.86418 0.00000 0.00000 0.00011 0.00011 1.86429 A40 1.54397 0.00000 0.00000 0.00016 0.00016 1.54413 A41 1.86552 0.00001 0.00000 0.00005 0.00005 1.86557 A42 2.21855 0.00000 0.00000 -0.00001 -0.00001 2.21853 A43 1.90239 -0.00001 0.00000 -0.00011 -0.00011 1.90228 A44 1.99459 0.00000 0.00000 -0.00007 -0.00007 1.99452 A45 1.86445 0.00000 0.00000 -0.00015 -0.00015 1.86430 A46 1.54436 0.00000 0.00000 -0.00023 -0.00023 1.54414 A47 1.86559 0.00001 0.00000 -0.00002 -0.00002 1.86557 A48 2.21835 0.00000 0.00000 0.00018 0.00018 2.21853 A49 1.90227 -0.00001 0.00000 0.00001 0.00001 1.90228 A50 1.99446 0.00000 0.00000 0.00006 0.00006 1.99452 A51 1.05485 0.00001 0.00000 0.00068 0.00068 1.05553 A52 1.82350 0.00000 0.00000 0.00048 0.00048 1.82398 A53 1.82356 0.00000 0.00000 0.00042 0.00042 1.82398 A54 1.86547 0.00000 0.00000 -0.00003 -0.00003 1.86544 A55 1.86545 0.00001 0.00000 -0.00001 -0.00001 1.86544 D1 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D2 -2.90012 0.00000 0.00000 0.00010 0.00010 -2.90002 D3 2.89996 0.00000 0.00000 0.00006 0.00006 2.90002 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.60091 0.00000 0.00000 -0.00001 -0.00001 -0.60092 D6 2.99621 0.00000 0.00000 0.00008 0.00008 2.99629 D7 1.13876 0.00000 0.00000 0.00007 0.00007 1.13883 D8 2.78342 0.00000 0.00000 0.00008 0.00008 2.78350 D9 0.09735 0.00000 0.00000 0.00018 0.00018 0.09753 D10 -1.76010 0.00000 0.00000 0.00016 0.00016 -1.75993 D11 0.60128 0.00000 0.00000 -0.00035 -0.00035 0.60093 D12 -2.99642 0.00000 0.00000 0.00012 0.00012 -2.99630 D13 -1.13882 0.00000 0.00000 -0.00001 -0.00001 -1.13883 D14 -2.78321 0.00000 0.00000 -0.00029 -0.00029 -2.78350 D15 -0.09772 0.00000 0.00000 0.00018 0.00018 -0.09754 D16 1.75987 0.00000 0.00000 0.00005 0.00005 1.75992 D17 -0.56963 0.00000 0.00000 0.00042 0.00042 -0.56921 D18 1.53550 0.00000 0.00000 0.00047 0.00047 1.53597 D19 -2.75051 0.00000 0.00000 0.00047 0.00047 -2.75004 D20 3.01202 0.00000 0.00000 -0.00002 -0.00002 3.01200 D21 -1.16604 0.00000 0.00000 0.00003 0.00003 -1.16600 D22 0.83114 0.00000 0.00000 0.00003 0.00003 0.83117 D23 1.22206 0.00000 0.00000 0.00013 0.00013 1.22219 D24 -2.95600 0.00000 0.00000 0.00018 0.00018 -2.95582 D25 -0.95882 0.00000 0.00000 0.00018 0.00018 -0.95864 D26 0.98653 0.00000 0.00000 -0.00001 -0.00001 0.98652 D27 -1.25612 0.00000 0.00000 -0.00009 -0.00009 -1.25621 D28 3.02088 0.00000 0.00000 -0.00008 -0.00008 3.02080 D29 -1.13265 0.00000 0.00000 -0.00009 -0.00009 -1.13274 D30 2.90789 0.00000 0.00000 -0.00017 -0.00017 2.90771 D31 0.90171 -0.00001 0.00000 -0.00016 -0.00016 0.90155 D32 3.11385 0.00000 0.00000 -0.00009 -0.00009 3.11376 D33 0.87120 0.00000 0.00000 -0.00017 -0.00017 0.87103 D34 -1.13499 -0.00001 0.00000 -0.00015 -0.00015 -1.13514 D35 0.00028 0.00000 0.00000 -0.00027 -0.00027 0.00001 D36 2.08941 0.00000 0.00000 -0.00022 -0.00022 2.08919 D37 -2.15983 0.00001 0.00000 -0.00015 -0.00015 -2.15998 D38 -2.08880 0.00000 0.00000 -0.00037 -0.00037 -2.08917 D39 0.00033 0.00000 0.00000 -0.00032 -0.00032 0.00001 D40 2.03427 0.00000 0.00000 -0.00025 -0.00025 2.03402 D41 2.16041 -0.00001 0.00000 -0.00041 -0.00041 2.16000 D42 -2.03365 0.00000 0.00000 -0.00035 -0.00035 -2.03400 D43 0.00029 0.00000 0.00000 -0.00028 -0.00028 0.00001 D44 1.77050 0.00000 0.00000 0.00073 0.00073 1.77123 D45 -0.42114 0.00000 0.00000 0.00081 0.00081 -0.42032 D46 -2.49303 0.00000 0.00000 0.00079 0.00079 -2.49224 D47 0.56911 0.00000 0.00000 0.00009 0.00009 0.56920 D48 -3.01199 0.00000 0.00000 -0.00002 -0.00002 -3.01200 D49 -1.22216 0.00000 0.00000 -0.00002 -0.00002 -1.22219 D50 -1.53604 0.00000 0.00000 0.00005 0.00005 -1.53598 D51 1.16605 0.00000 0.00000 -0.00005 -0.00005 1.16600 D52 2.95588 0.00000 0.00000 -0.00006 -0.00006 2.95581 D53 2.74998 0.00000 0.00000 0.00004 0.00004 2.75003 D54 -0.83112 0.00000 0.00000 -0.00006 -0.00006 -0.83118 D55 0.95871 0.00000 0.00000 -0.00007 -0.00007 0.95864 D56 0.42070 0.00000 0.00000 -0.00039 -0.00039 0.42031 D57 -1.77092 0.00000 0.00000 -0.00033 -0.00033 -1.77125 D58 2.49257 0.00000 0.00000 -0.00034 -0.00034 2.49223 D59 -0.98648 0.00000 0.00000 -0.00003 -0.00003 -0.98652 D60 1.25618 0.00000 0.00000 0.00003 0.00003 1.25622 D61 -3.02082 0.00001 0.00000 0.00002 0.00002 -3.02080 D62 1.13272 0.00000 0.00000 0.00002 0.00002 1.13274 D63 -2.90780 0.00000 0.00000 0.00009 0.00009 -2.90771 D64 -0.90161 0.00001 0.00000 0.00007 0.00007 -0.90154 D65 -3.11377 0.00000 0.00000 0.00002 0.00002 -3.11376 D66 -0.87110 0.00000 0.00000 0.00008 0.00008 -0.87102 D67 1.13508 0.00001 0.00000 0.00007 0.00007 1.13514 D68 -0.45490 0.00000 0.00000 0.00048 0.00048 -0.45442 D69 1.26695 0.00000 0.00000 0.00083 0.00083 1.26778 D70 0.45509 0.00000 0.00000 -0.00066 -0.00066 0.45443 D71 -1.26665 0.00000 0.00000 -0.00112 -0.00112 -1.26776 D72 2.59492 0.00000 0.00000 -0.00040 -0.00040 2.59452 D73 -2.59497 0.00000 0.00000 0.00045 0.00045 -2.59452 D74 -1.57603 -0.00001 0.00000 -0.00043 -0.00043 -1.57646 D75 -0.48274 0.00000 0.00000 0.00042 0.00042 -0.48232 D76 0.48276 0.00000 0.00000 -0.00044 -0.00044 0.48232 D77 1.57605 0.00001 0.00000 0.00041 0.00041 1.57646 D78 1.92787 0.00000 0.00000 -0.00068 -0.00068 1.92720 D79 -2.24023 0.00000 0.00000 -0.00069 -0.00069 -2.24092 D80 -0.15772 0.00000 0.00000 -0.00067 -0.00067 -0.15839 D81 -1.92800 0.00000 0.00000 0.00080 0.00080 -1.92720 D82 2.24015 0.00000 0.00000 0.00077 0.00077 2.24092 D83 0.15762 0.00000 0.00000 0.00077 0.00077 0.15839 D84 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D85 1.76612 0.00000 0.00000 -0.00033 -0.00033 1.76579 D86 -2.00986 0.00000 0.00000 0.00010 0.00010 -2.00976 D87 -1.76549 0.00000 0.00000 -0.00029 -0.00029 -1.76578 D88 0.00064 0.00000 0.00000 -0.00063 -0.00063 0.00001 D89 2.50785 -0.00001 0.00000 -0.00020 -0.00020 2.50765 D90 2.00968 0.00001 0.00000 0.00007 0.00007 2.00976 D91 -2.50737 0.00000 0.00000 -0.00027 -0.00027 -2.50764 D92 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D93 1.91048 0.00000 0.00000 -0.00047 -0.00047 1.91000 D94 -0.09835 0.00000 0.00000 -0.00057 -0.00057 -0.09892 D95 -2.69551 0.00001 0.00000 -0.00029 -0.00029 -2.69580 D96 -1.91050 0.00000 0.00000 0.00049 0.00049 -1.91001 D97 0.09861 0.00000 0.00000 0.00031 0.00031 0.09893 D98 2.69505 0.00000 0.00000 0.00074 0.00074 2.69579 Item Value Threshold Converged? 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63,-0.00001834,0.00001737,-0.00005275,-0.00001614|||@ IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 9 minutes 45.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 17:38:51 2017.