Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4652. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Jan-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 2 \exo\TS_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.70295 0.77021 1.43454 C -0.70333 -0.77076 1.43432 C -1.09441 -1.3548 0.1008 C -2.02358 -0.70286 -0.70264 C -2.02335 0.70348 -0.70238 C -1.09384 1.35481 0.10119 H -1.42154 1.14205 2.19464 H 0.28794 -1.16092 1.74116 H -0.93503 -2.42861 0.00764 H -2.6183 -1.24773 -1.42886 H -2.61797 1.24882 -1.42834 H -0.93435 2.42867 0.00853 H 0.28855 1.15978 1.7414 H -1.42218 -1.14245 2.19425 C 2.36131 -0.00019 0.35912 C 0.62823 0.70059 -0.99609 C 0.62826 -0.70026 -0.99644 H 2.21832 -0.00042 1.44733 H 0.36829 1.41686 -1.75217 H 0.36792 -1.41627 -1.7526 H 3.40327 -0.00017 0.0122 O 1.69726 -1.16508 -0.19898 O 1.69736 1.16497 -0.19848 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 H8 Dist= 4.29D+00. Add virtual bond connecting atoms H18 and H13 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.541 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5074 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1101 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.1086 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5074 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1086 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.1101 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3906 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,17) 2.1447 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0853 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3907 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0853 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.1442 calculate D2E/DX2 analytically ! ! R17 R(8,18) 2.2714 calculate D2E/DX2 analytically ! ! R18 R(13,18) 2.2708 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) 112.8064 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.5661 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 110.5892 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 107.9312 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 109.9053 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 105.7655 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.8069 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 110.5902 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 109.5646 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.9059 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 107.93 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 105.7661 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.186 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 114.8046 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 97.2361 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 120.6877 calculate D2E/DX2 analytically ! ! A17 A(4,3,17) 95.6257 calculate D2E/DX2 analytically ! ! A18 A(9,3,17) 98.0211 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 117.9428 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 121.1548 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 120.1478 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 117.9415 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 120.1487 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 121.1547 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.1842 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 114.8011 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 97.2424 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 120.6838 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 95.6359 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 98.0269 calculate D2E/DX2 analytically ! ! A31 A(2,8,18) 122.9763 calculate D2E/DX2 analytically ! ! A32 A(1,13,18) 123.0018 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 115.9009 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 108.7389 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 108.739 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 108.206 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 108.2067 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 106.6729 calculate D2E/DX2 analytically ! ! A39 A(6,16,17) 107.7738 calculate D2E/DX2 analytically ! ! A40 A(6,16,19) 87.8437 calculate D2E/DX2 analytically ! ! A41 A(6,16,23) 102.6282 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 131.844 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 109.2027 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 111.2028 calculate D2E/DX2 analytically ! ! A45 A(3,17,16) 107.7603 calculate D2E/DX2 analytically ! ! A46 A(3,17,20) 87.8231 calculate D2E/DX2 analytically ! ! A47 A(3,17,22) 102.6291 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 131.8521 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 109.2072 calculate D2E/DX2 analytically ! ! A50 A(20,17,22) 111.2101 calculate D2E/DX2 analytically ! ! A51 A(8,18,13) 61.4493 calculate D2E/DX2 analytically ! ! A52 A(8,18,15) 103.8323 calculate D2E/DX2 analytically ! ! A53 A(13,18,15) 103.8277 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 107.4018 calculate D2E/DX2 analytically ! ! A55 A(15,23,16) 107.4025 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0036 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 123.5445 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -120.2528 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 120.2623 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -116.1968 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) 0.0059 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -123.5354 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) 0.0055 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,14) 116.2082 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 33.627 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -169.5791 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,16) -67.2348 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -87.5653 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 69.2286 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,16) 171.5729 calculate D2E/DX2 analytically ! ! D16 D(13,1,6,5) 157.5439 calculate D2E/DX2 analytically ! ! D17 D(13,1,6,12) -45.6622 calculate D2E/DX2 analytically ! ! D18 D(13,1,6,16) 56.6821 calculate D2E/DX2 analytically ! ! D19 D(2,1,13,18) 26.554 calculate D2E/DX2 analytically ! ! D20 D(6,1,13,18) -98.6439 calculate D2E/DX2 analytically ! ! D21 D(7,1,13,18) 145.0948 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -33.6296 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,9) 169.552 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,17) 67.2167 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,4) -157.5485 calculate D2E/DX2 analytically ! ! D26 D(8,2,3,9) 45.6331 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,17) -56.7023 calculate D2E/DX2 analytically ! ! D28 D(14,2,3,4) 87.5604 calculate D2E/DX2 analytically ! ! D29 D(14,2,3,9) -69.258 calculate D2E/DX2 analytically ! ! D30 D(14,2,3,17) -171.5934 calculate D2E/DX2 analytically ! ! D31 D(1,2,8,18) -26.5467 calculate D2E/DX2 analytically ! ! D32 D(3,2,8,18) 98.653 calculate D2E/DX2 analytically ! ! D33 D(14,2,8,18) -145.0866 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 35.2961 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) -154.6428 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,5) -169.2559 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,10) 0.8052 calculate D2E/DX2 analytically ! ! D38 D(17,3,4,5) -66.4585 calculate D2E/DX2 analytically ! ! D39 D(17,3,4,10) 103.6026 calculate D2E/DX2 analytically ! ! D40 D(2,3,17,16) -63.1932 calculate D2E/DX2 analytically ! ! D41 D(2,3,17,20) 163.2614 calculate D2E/DX2 analytically ! ! D42 D(2,3,17,22) 52.0069 calculate D2E/DX2 analytically ! ! D43 D(4,3,17,16) 58.2603 calculate D2E/DX2 analytically ! ! D44 D(4,3,17,20) -75.2852 calculate D2E/DX2 analytically ! ! D45 D(4,3,17,22) 173.4604 calculate D2E/DX2 analytically ! ! D46 D(9,3,17,16) -179.6142 calculate D2E/DX2 analytically ! ! D47 D(9,3,17,20) 46.8403 calculate D2E/DX2 analytically ! ! D48 D(9,3,17,22) -64.4141 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) 0.0082 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,11) 170.1705 calculate D2E/DX2 analytically ! ! D51 D(10,4,5,6) -170.1569 calculate D2E/DX2 analytically ! ! D52 D(10,4,5,11) 0.0054 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -35.3061 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) 169.2717 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,16) 66.4619 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,1) 154.6355 calculate D2E/DX2 analytically ! ! D57 D(11,5,6,12) -0.7866 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,16) -103.5965 calculate D2E/DX2 analytically ! ! D59 D(1,6,16,17) 63.1899 calculate D2E/DX2 analytically ! ! D60 D(1,6,16,19) -163.2615 calculate D2E/DX2 analytically ! ! D61 D(1,6,16,23) -52.01 calculate D2E/DX2 analytically ! ! D62 D(5,6,16,17) -58.265 calculate D2E/DX2 analytically ! ! D63 D(5,6,16,19) 75.2835 calculate D2E/DX2 analytically ! ! D64 D(5,6,16,23) -173.465 calculate D2E/DX2 analytically ! ! D65 D(12,6,16,17) 179.61 calculate D2E/DX2 analytically ! ! D66 D(12,6,16,19) -46.8415 calculate D2E/DX2 analytically ! ! D67 D(12,6,16,23) 64.41 calculate D2E/DX2 analytically ! ! D68 D(2,8,18,13) 29.125 calculate D2E/DX2 analytically ! ! D69 D(2,8,18,15) -69.2845 calculate D2E/DX2 analytically ! ! D70 D(1,13,18,8) -29.1302 calculate D2E/DX2 analytically ! ! D71 D(1,13,18,15) 69.287 calculate D2E/DX2 analytically ! ! D72 D(21,15,18,8) -148.2523 calculate D2E/DX2 analytically ! ! D73 D(21,15,18,13) 148.254 calculate D2E/DX2 analytically ! ! D74 D(22,15,18,8) -26.1458 calculate D2E/DX2 analytically ! ! D75 D(22,15,18,13) -89.6395 calculate D2E/DX2 analytically ! ! D76 D(23,15,18,8) 89.6401 calculate D2E/DX2 analytically ! ! D77 D(23,15,18,13) 26.1464 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,17) 113.8372 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,17) -119.4968 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,17) -3.2747 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,16) -113.8333 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,16) 119.5001 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,16) 3.2785 calculate D2E/DX2 analytically ! ! D84 D(6,16,17,3) 0.003 calculate D2E/DX2 analytically ! ! D85 D(6,16,17,20) 103.4978 calculate D2E/DX2 analytically ! ! D86 D(6,16,17,22) -110.7721 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,3) -103.5309 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) -0.036 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,22) 145.6941 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,3) 110.7814 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,20) -145.7237 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) 0.0064 calculate D2E/DX2 analytically ! ! D93 D(6,16,23,15) 112.0841 calculate D2E/DX2 analytically ! ! D94 D(17,16,23,15) -2.0762 calculate D2E/DX2 analytically ! ! D95 D(19,16,23,15) -155.3049 calculate D2E/DX2 analytically ! ! D96 D(3,17,22,15) -112.0811 calculate D2E/DX2 analytically ! ! D97 D(16,17,22,15) 2.066 calculate D2E/DX2 analytically ! ! D98 D(20,17,22,15) 155.3283 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 -0.702949 0.770209 1.434543 2 6 0 -0.703325 -0.770764 1.434323 3 6 0 -1.094405 -1.354795 0.100797 4 6 0 -2.023576 -0.702860 -0.702638 5 6 0 -2.023354 0.703478 -0.702379 6 6 0 -1.093835 1.354808 0.101186 7 1 0 -1.421536 1.142050 2.194638 8 1 0 0.287940 -1.160921 1.741161 9 1 0 -0.935029 -2.428614 0.007635 10 1 0 -2.618300 -1.247730 -1.428864 11 1 0 -2.617967 1.248815 -1.428338 12 1 0 -0.934349 2.428669 0.008534 13 1 0 0.288546 1.159778 1.741401 14 1 0 -1.422182 -1.142446 2.194249 15 6 0 2.361313 -0.000193 0.359115 16 6 0 0.628226 0.700587 -0.996094 17 6 0 0.628260 -0.700261 -0.996440 18 1 0 2.218323 -0.000423 1.447329 19 1 0 0.368291 1.416861 -1.752168 20 1 0 0.367922 -1.416274 -1.752595 21 1 0 3.403267 -0.000168 0.012197 22 8 0 1.697260 -1.165077 -0.198982 23 8 0 1.697360 1.164972 -0.198475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540973 0.000000 3 C 2.539244 1.507424 0.000000 4 C 2.912307 2.512822 1.390642 0.000000 5 C 2.512839 2.912278 2.396774 1.406338 0.000000 6 C 1.507444 2.539254 2.709603 2.396779 1.390666 7 H 1.110125 2.180083 3.274969 3.487170 2.991193 8 H 2.192063 1.108593 2.153894 3.394861 3.845641 9 H 3.510327 2.199453 1.089572 2.160474 3.390954 10 H 3.992461 3.477422 2.161847 1.085350 2.165399 11 H 3.477419 3.992415 3.382053 2.165404 1.085345 12 H 2.199440 3.510359 3.787972 3.390967 2.160466 13 H 1.108597 2.192053 3.305633 3.845602 3.394871 14 H 2.180068 1.110131 2.129571 2.991131 3.487018 15 C 3.337629 3.337942 3.720707 4.565995 4.565876 16 C 2.772160 3.137647 2.897451 3.014603 2.667799 17 C 3.137527 2.772490 2.144742 2.668063 3.014633 18 H 3.021236 3.021526 3.823825 4.807232 4.807135 19 H 3.423571 4.010959 3.640747 3.363890 2.707571 20 H 4.010651 3.423551 2.361618 2.707514 3.363704 21 H 4.413339 4.413656 4.698076 5.518640 5.518510 22 O 3.489232 2.930184 2.814117 3.783112 4.193790 23 O 2.929858 3.489469 3.772631 4.193846 3.782937 6 7 8 9 10 6 C 0.000000 7 H 2.129600 0.000000 8 H 3.305709 2.903726 0.000000 9 H 3.787909 4.215366 2.471399 0.000000 10 H 3.382048 4.502561 4.301491 2.508270 0.000000 11 H 2.161864 3.816910 4.929183 4.291594 2.496545 12 H 1.089586 2.582981 4.169070 4.857283 4.291586 13 H 2.153908 1.769214 2.320699 4.168889 4.929141 14 H 3.274905 2.284496 1.769222 2.583182 3.816901 15 C 3.720296 4.357041 2.748857 4.109335 5.435969 16 C 2.144183 3.818008 3.327698 3.639112 3.810926 17 C 2.897189 4.216486 2.796870 2.537566 3.320672 18 H 3.823499 3.887453 2.271447 4.232311 5.763782 19 H 2.361479 4.342382 4.342207 4.425294 4.015507 20 H 3.640348 5.032676 3.503988 2.412659 3.008443 21 H 4.697638 5.417235 3.747256 4.971738 6.316038 22 O 3.772285 4.558414 2.397990 2.927142 4.488151 23 O 2.813646 3.931288 3.340424 4.459351 5.095087 11 12 13 14 15 11 H 0.000000 12 H 2.508232 0.000000 13 H 4.301510 2.471515 0.000000 14 H 4.502351 4.215233 2.903773 0.000000 15 C 5.435829 4.108974 2.748201 4.357441 0.000000 16 C 3.320415 2.537161 2.796447 4.216543 2.308955 17 C 3.810961 3.638945 3.327300 3.818421 2.308917 18 H 5.763658 4.232016 2.270811 3.887851 1.097568 19 H 3.008462 2.412612 3.503923 5.032897 3.230742 20 H 4.015392 4.425050 4.341699 4.342468 3.230822 21 H 6.315881 4.971335 3.746613 5.417666 1.098190 22 O 5.095034 4.459085 3.339837 3.931792 1.452375 23 O 4.487944 2.926717 2.397478 4.558602 1.452360 16 17 18 19 20 16 C 0.000000 17 C 1.400848 0.000000 18 H 2.998356 2.998346 0.000000 19 H 1.073435 2.262944 3.958294 0.000000 20 H 2.262996 1.073416 3.958299 2.833135 0.000000 21 H 3.034561 3.034492 1.861101 3.785767 3.785917 22 O 2.293234 1.412358 2.082850 3.293167 2.060086 23 O 1.412408 2.293211 2.082839 2.060057 3.293255 21 22 23 21 H 0.000000 22 O 2.076552 0.000000 23 O 2.076548 2.330049 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 -0.702949 0.770209 1.434543 2 6 0 -0.703325 -0.770764 1.434323 3 6 0 -1.094405 -1.354795 0.100797 4 6 0 -2.023576 -0.702860 -0.702638 5 6 0 -2.023354 0.703478 -0.702379 6 6 0 -1.093835 1.354808 0.101186 7 1 0 -1.421536 1.142050 2.194638 8 1 0 0.287940 -1.160921 1.741161 9 1 0 -0.935029 -2.428614 0.007635 10 1 0 -2.618300 -1.247730 -1.428864 11 1 0 -2.617967 1.248815 -1.428338 12 1 0 -0.934349 2.428669 0.008534 13 1 0 0.288546 1.159778 1.741401 14 1 0 -1.422182 -1.142446 2.194249 15 6 0 2.361313 -0.000193 0.359115 16 6 0 0.628226 0.700587 -0.996094 17 6 0 0.628260 -0.700261 -0.996440 18 1 0 2.218323 -0.000423 1.447329 19 1 0 0.368291 1.416861 -1.752168 20 1 0 0.367922 -1.416274 -1.752595 21 1 0 3.403267 -0.000168 0.012197 22 8 0 1.697260 -1.165077 -0.198982 23 8 0 1.697360 1.164972 -0.198475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000420 1.0978181 1.0231985 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 660.4935766561 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=164757679. 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) = -500.481861934 A.U. after 15 cycles NFock= 15 Conv=0.36D-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 1.68D-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= 1.01D-02 2.06D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 6.15D-05 1.44D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.38D-07 6.50D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.73D-10 2.03D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.43D-13 4.66D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.42D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17044 -19.17042 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16679 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 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00074 0.01775 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16448 0.16840 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30959 0.31385 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47590 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 -- 0.68826 0.70862 0.72264 0.74506 0.77136 Alpha virt. eigenvalues -- 0.77858 0.80106 0.80766 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85167 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89602 0.91401 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01481 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09771 1.09869 1.12962 1.18741 Alpha virt. eigenvalues -- 1.18867 1.22329 1.23677 1.28180 1.29234 Alpha virt. eigenvalues -- 1.37841 1.37965 1.42827 1.44451 1.45102 Alpha virt. eigenvalues -- 1.48258 1.50280 1.51874 1.53106 1.62212 Alpha virt. eigenvalues -- 1.64712 1.66554 1.71389 1.73665 1.77197 Alpha virt. eigenvalues -- 1.77558 1.79563 1.85592 1.86277 1.89940 Alpha virt. eigenvalues -- 1.91562 1.93144 1.96923 1.98781 1.99396 Alpha virt. eigenvalues -- 2.00539 2.02755 2.03241 2.05747 2.10419 Alpha virt. eigenvalues -- 2.12865 2.15876 2.16381 2.21805 2.24012 Alpha virt. eigenvalues -- 2.25827 2.27020 2.30436 2.31428 2.32076 Alpha virt. eigenvalues -- 2.38542 2.40981 2.41150 2.44512 2.45769 Alpha virt. eigenvalues -- 2.48411 2.52544 2.54765 2.59562 2.62920 Alpha virt. eigenvalues -- 2.67330 2.69128 2.69857 2.70415 2.73702 Alpha virt. eigenvalues -- 2.75654 2.83400 2.84920 2.85995 2.94539 Alpha virt. eigenvalues -- 3.11853 3.14237 4.01455 4.14537 4.14962 Alpha virt. eigenvalues -- 4.25174 4.27633 4.37384 4.41238 4.46801 Alpha virt. eigenvalues -- 4.51208 4.67791 4.94104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061555 0.339169 -0.035371 -0.030724 -0.021553 0.375285 2 C 0.339169 5.061478 0.375306 -0.021566 -0.030720 -0.035371 3 C -0.035371 0.375306 5.029708 0.511405 -0.044507 -0.023853 4 C -0.030724 -0.021566 0.511405 4.926628 0.551161 -0.044481 5 C -0.021553 -0.030720 -0.044507 0.551161 4.926792 0.511325 6 C 0.375285 -0.035371 -0.023853 -0.044481 0.511325 5.029748 7 H 0.372520 -0.032919 0.002048 0.002114 -0.006113 -0.038340 8 H -0.030477 0.352025 -0.034000 0.003918 0.000943 0.001752 9 H 0.005445 -0.050001 0.363142 -0.041432 0.007152 0.000206 10 H -0.000188 0.005456 -0.053713 0.368703 -0.050676 0.006254 11 H 0.005456 -0.000187 0.006254 -0.050670 0.368706 -0.053713 12 H -0.049999 0.005445 0.000207 0.007153 -0.041429 0.363140 13 H 0.352016 -0.030484 0.001753 0.000943 0.003919 -0.034010 14 H -0.032926 0.372530 -0.038353 -0.006115 0.002114 0.002049 15 C -0.000420 -0.000420 0.000315 -0.000148 -0.000148 0.000315 16 C -0.009666 -0.018630 -0.011944 -0.032993 -0.034486 0.159186 17 C -0.018644 -0.009641 0.159105 -0.034413 -0.033007 -0.011958 18 H 0.000555 0.000554 0.000908 -0.000070 -0.000070 0.000909 19 H 0.001369 0.000292 0.001796 0.002519 -0.006346 -0.031344 20 H 0.000292 0.001366 -0.031311 -0.006341 0.002522 0.001796 21 H 0.000098 0.000098 -0.000132 0.000013 0.000013 -0.000132 22 O 0.001089 -0.007162 -0.021072 0.001070 0.000993 -0.000632 23 O -0.007176 0.001087 -0.000631 0.000992 0.001074 -0.021085 7 8 9 10 11 12 1 C 0.372520 -0.030477 0.005445 -0.000188 0.005456 -0.049999 2 C -0.032919 0.352025 -0.050001 0.005456 -0.000187 0.005445 3 C 0.002048 -0.034000 0.363142 -0.053713 0.006254 0.000207 4 C 0.002114 0.003918 -0.041432 0.368703 -0.050670 0.007153 5 C -0.006113 0.000943 0.007152 -0.050676 0.368706 -0.041429 6 C -0.038340 0.001752 0.000206 0.006254 -0.053713 0.363140 7 H 0.604316 0.004662 -0.000125 0.000006 -0.000043 -0.000812 8 H 0.004662 0.608703 -0.000704 -0.000192 0.000016 -0.000175 9 H -0.000125 -0.000704 0.610286 -0.007465 -0.000136 -0.000004 10 H 0.000006 -0.000192 -0.007465 0.622242 -0.007451 -0.000136 11 H -0.000043 0.000016 -0.000136 -0.007451 0.622236 -0.007466 12 H -0.000812 -0.000175 -0.000004 -0.000136 -0.007466 0.610289 13 H -0.040770 -0.014024 -0.000175 0.000016 -0.000192 -0.000701 14 H -0.013179 -0.040775 -0.000809 -0.000043 0.000006 -0.000125 15 C -0.000022 -0.000778 -0.000094 0.000000 0.000000 -0.000094 16 C 0.002675 0.001400 0.001868 -0.000001 0.001182 -0.014289 17 C 0.000377 -0.012448 -0.014277 0.001183 -0.000002 0.001871 18 H 0.000046 -0.001632 0.000011 0.000000 0.000000 0.000011 19 H -0.000098 -0.000069 -0.000049 0.000003 0.000553 -0.001372 20 H 0.000006 0.000686 -0.001369 0.000552 0.000003 -0.000049 21 H -0.000002 0.000316 0.000001 0.000000 0.000000 0.000001 22 O -0.000035 0.016350 0.001400 -0.000032 0.000002 -0.000023 23 O 0.000097 -0.000046 -0.000023 0.000002 -0.000032 0.001401 13 14 15 16 17 18 1 C 0.352016 -0.032926 -0.000420 -0.009666 -0.018644 0.000555 2 C -0.030484 0.372530 -0.000420 -0.018630 -0.009641 0.000554 3 C 0.001753 -0.038353 0.000315 -0.011944 0.159105 0.000908 4 C 0.000943 -0.006115 -0.000148 -0.032993 -0.034413 -0.000070 5 C 0.003919 0.002114 -0.000148 -0.034486 -0.033007 -0.000070 6 C -0.034010 0.002049 0.000315 0.159186 -0.011958 0.000909 7 H -0.040770 -0.013179 -0.000022 0.002675 0.000377 0.000046 8 H -0.014024 -0.040775 -0.000778 0.001400 -0.012448 -0.001632 9 H -0.000175 -0.000809 -0.000094 0.001868 -0.014277 0.000011 10 H 0.000016 -0.000043 0.000000 -0.000001 0.001183 0.000000 11 H -0.000192 0.000006 0.000000 0.001182 -0.000002 0.000000 12 H -0.000701 -0.000125 -0.000094 -0.014289 0.001871 0.000011 13 H 0.608706 0.004663 -0.000781 -0.012454 0.001401 -0.001633 14 H 0.004663 0.604328 -0.000022 0.000377 0.002673 0.000046 15 C -0.000781 -0.000022 4.680547 -0.052127 -0.052125 0.357228 16 C -0.012454 0.000377 -0.052127 4.956525 0.452964 0.005198 17 C 0.001401 0.002673 -0.052125 0.452964 4.956443 0.005198 18 H -0.001633 0.000046 0.357228 0.005198 0.005198 0.641504 19 H 0.000687 0.000006 0.005572 0.382446 -0.039909 -0.000368 20 H -0.000069 -0.000098 0.005572 -0.039912 0.382443 -0.000368 21 H 0.000316 -0.000002 0.364828 0.003054 0.003053 -0.062044 22 O -0.000047 0.000097 0.246431 -0.032248 0.209185 -0.047734 23 O 0.016362 -0.000035 0.246443 0.209148 -0.032242 -0.047743 19 20 21 22 23 1 C 0.001369 0.000292 0.000098 0.001089 -0.007176 2 C 0.000292 0.001366 0.000098 -0.007162 0.001087 3 C 0.001796 -0.031311 -0.000132 -0.021072 -0.000631 4 C 0.002519 -0.006341 0.000013 0.001070 0.000992 5 C -0.006346 0.002522 0.000013 0.000993 0.001074 6 C -0.031344 0.001796 -0.000132 -0.000632 -0.021085 7 H -0.000098 0.000006 -0.000002 -0.000035 0.000097 8 H -0.000069 0.000686 0.000316 0.016350 -0.000046 9 H -0.000049 -0.001369 0.000001 0.001400 -0.000023 10 H 0.000003 0.000552 0.000000 -0.000032 0.000002 11 H 0.000553 0.000003 0.000000 0.000002 -0.000032 12 H -0.001372 -0.000049 0.000001 -0.000023 0.001401 13 H 0.000687 -0.000069 0.000316 -0.000047 0.016362 14 H 0.000006 -0.000098 -0.000002 0.000097 -0.000035 15 C 0.005572 0.005572 0.364828 0.246431 0.246443 16 C 0.382446 -0.039912 0.003054 -0.032248 0.209148 17 C -0.039909 0.382443 0.003053 0.209185 -0.032242 18 H -0.000368 -0.000368 -0.062044 -0.047734 -0.047743 19 H 0.551290 -0.001043 0.000111 0.002415 -0.037959 20 H -0.001043 0.551240 0.000111 -0.037954 0.002415 21 H 0.000111 0.000111 0.610368 -0.037523 -0.037523 22 O 0.002415 -0.037954 -0.037523 8.238462 -0.040235 23 O -0.037959 0.002415 -0.037523 -0.040235 8.238532 Mulliken charges: 1 1 C -0.277707 2 C -0.277705 3 C -0.157062 4 C -0.107665 5 C -0.107660 6 C -0.157045 7 H 0.143589 8 H 0.144549 9 H 0.127152 10 H 0.115480 11 H 0.115478 12 H 0.127157 13 H 0.144558 14 H 0.143593 15 C 0.199927 16 C 0.082727 17 C 0.082771 18 H 0.149491 19 H 0.169498 20 H 0.169511 21 H 0.154981 22 O -0.492796 23 O -0.492822 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010439 2 C 0.010436 3 C -0.029910 4 C 0.007816 5 C 0.007818 6 C -0.029888 15 C 0.504399 16 C 0.252225 17 C 0.252282 22 O -0.492796 23 O -0.492822 APT charges: 1 1 C -0.861168 2 C -0.861262 3 C -0.592924 4 C -0.484258 5 C -0.484337 6 C -0.593000 7 H 0.546147 8 H 0.334955 9 H 0.460185 10 H 0.584567 11 H 0.584566 12 H 0.460216 13 H 0.334912 14 H 0.546151 15 C -0.539829 16 C -0.365280 17 C -0.365188 18 H 0.319909 19 H 0.518020 20 H 0.517981 21 H 0.630604 22 O -0.345457 23 O -0.345509 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019891 2 C 0.019843 3 C -0.132739 4 C 0.100309 5 C 0.100229 6 C -0.132783 15 C 0.410684 16 C 0.152739 17 C 0.152793 22 O -0.345457 23 O -0.345509 Electronic spatial extent (au): = 1390.8358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3102 Y= -0.0001 Z= -0.2099 Tot= 0.3746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8582 YY= -66.1589 ZZ= -61.7279 XY= -0.0006 XZ= 2.6008 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2765 YY= -1.5773 ZZ= 2.8538 XY= -0.0006 XZ= 2.6008 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8770 YYY= 0.0034 ZZZ= -2.9512 XYY= -5.2682 XXY= -0.0034 XXZ= 1.4961 XZZ= 3.9432 YZZ= -0.0016 YYZ= -5.0911 XYZ= -0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5862 YYYY= -454.7177 ZZZZ= -407.1491 XXXY= -0.0076 XXXZ= 19.5295 YYYX= -0.0007 YYYZ= -0.0001 ZZZX= -0.3733 ZZZY= 0.0071 XXYY= -253.5475 XXZZ= -216.4304 YYZZ= -137.9500 XXYZ= -0.0050 YYXZ= 3.5030 ZZXY= 0.0008 N-N= 6.604935766561D+02 E-N=-2.486041182053D+03 KE= 4.958095203914D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.525 -0.009 175.142 1.190 0.002 128.424 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 0.000898163 0.008977745 0.012540630 2 6 0.000889050 -0.008981177 0.012536060 3 6 0.019817955 0.001086117 -0.007025720 4 6 -0.018757619 0.018694894 0.000418284 5 6 -0.018775157 -0.018688621 0.000417399 6 6 0.019813418 -0.001085476 -0.007022844 7 1 0.004647117 -0.001712117 -0.004547031 8 1 -0.008480885 0.000243545 -0.003088781 9 1 -0.004474302 -0.000262905 0.000206898 10 1 0.000351783 -0.000821382 -0.002241287 11 1 0.000351998 0.000822332 -0.002243622 12 1 -0.004468074 0.000254760 0.000204893 13 1 -0.008489318 -0.000235738 -0.003088650 14 1 0.004651919 0.001708715 -0.004544325 15 6 -0.021052364 0.000006993 -0.021547688 16 6 0.001350046 0.021246891 0.022369624 17 6 0.001333362 -0.021243364 0.022373251 18 1 0.007457305 -0.000002325 -0.001846194 19 1 0.003585969 -0.005365765 -0.009561597 20 1 0.003590859 0.005362660 -0.009565599 21 1 0.000674391 -0.000002396 0.008315763 22 8 0.007541737 0.017448299 -0.001525095 23 8 0.007542649 -0.017451687 -0.001534370 ------------------------------------------------------------------- Cartesian Forces: Max 0.022373251 RMS 0.010079147 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015335316 RMS 0.003645454 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 0.00370 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 --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16233 Eigenvalues --- 0.16925 0.18887 0.23094 0.23916 0.25539 Eigenvalues --- 0.26083 0.27579 0.28273 0.29850 0.30386 Eigenvalues --- 0.31019 0.32082 0.33255 0.33973 0.35163 Eigenvalues --- 0.35183 0.36042 0.36146 0.38803 0.38926 Eigenvalues --- 0.40719 0.40997 0.43347 Eigenvectors required to have negative eigenvalues: R16 R10 D89 D91 D95 1 0.55216 0.55198 0.18643 -0.18642 -0.13883 D98 R23 D87 D85 D56 1 0.13879 -0.13838 0.11766 -0.11765 0.11477 RFO step: Lambda0=4.436548626D-03 Lambda=-1.42241999D-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)= 0.03190675 RMS(Int)= 0.00050418 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 2.91202 0.00339 0.00000 0.02076 0.02069 2.93270 R2 2.84866 0.00305 0.00000 0.00833 0.00846 2.85711 R3 2.09783 -0.00670 0.00000 -0.01456 -0.01456 2.08327 R4 2.09495 -0.00749 0.00000 -0.01618 -0.01603 2.07892 R5 2.84862 0.00305 0.00000 0.00834 0.00847 2.85709 R6 2.09494 -0.00749 0.00000 -0.01617 -0.01602 2.07891 R7 2.09784 -0.00670 0.00000 -0.01456 -0.01456 2.08328 R8 2.62793 0.01533 0.00000 -0.00356 -0.00381 2.62412 R9 2.05899 -0.00041 0.00000 -0.00085 -0.00085 2.05814 R10 4.05298 0.00078 0.00000 0.17502 0.17518 4.22816 R11 2.65759 -0.01366 0.00000 -0.00168 -0.00220 2.65540 R12 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R13 2.62798 0.01534 0.00000 -0.00357 -0.00382 2.62416 R14 2.05100 0.00172 0.00000 0.00359 0.00359 2.05460 R15 2.05902 -0.00042 0.00000 -0.00086 -0.00086 2.05816 R16 4.05192 0.00079 0.00000 0.17520 0.17536 4.22728 R17 4.29241 0.00202 0.00000 0.05758 0.05764 4.35005 R18 4.29121 0.00203 0.00000 0.05770 0.05776 4.34897 R19 2.07410 -0.00233 0.00000 -0.00115 -0.00142 2.07268 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 2.74456 -0.01321 0.00000 -0.03746 -0.03751 2.70705 R23 2.64722 0.00407 0.00000 -0.01755 -0.01700 2.63022 R24 2.02850 0.00229 0.00000 0.00377 0.00377 2.03227 R25 2.66906 -0.00857 0.00000 -0.02612 -0.02632 2.64275 R26 2.02846 0.00229 0.00000 0.00379 0.00379 2.03225 R27 2.66897 -0.00857 0.00000 -0.02609 -0.02629 2.64268 A1 1.96884 -0.00115 0.00000 -0.00093 -0.00130 1.96755 A2 1.91229 0.00039 0.00000 -0.00331 -0.00303 1.90926 A3 1.93015 0.00093 0.00000 0.00724 0.00706 1.93720 A4 1.88376 0.00038 0.00000 -0.00509 -0.00513 1.87862 A5 1.91821 -0.00015 0.00000 0.00339 0.00377 1.92198 A6 1.84596 -0.00035 0.00000 -0.00171 -0.00183 1.84413 A7 1.96885 -0.00115 0.00000 -0.00093 -0.00130 1.96755 A8 1.93016 0.00093 0.00000 0.00724 0.00706 1.93722 A9 1.91226 0.00039 0.00000 -0.00331 -0.00302 1.90924 A10 1.91822 -0.00015 0.00000 0.00338 0.00377 1.92199 A11 1.88373 0.00038 0.00000 -0.00509 -0.00512 1.87861 A12 1.84597 -0.00035 0.00000 -0.00171 -0.00184 1.84413 A13 2.09764 -0.00051 0.00000 0.00063 0.00113 2.09878 A14 2.00372 0.00024 0.00000 0.01005 0.01000 2.01372 A15 1.69709 -0.00309 0.00000 -0.03397 -0.03403 1.66305 A16 2.10640 -0.00134 0.00000 -0.01238 -0.01280 2.09360 A17 1.66898 0.00668 0.00000 0.03127 0.03105 1.70003 A18 1.71079 0.00004 0.00000 0.00506 0.00556 1.71636 A19 2.05849 -0.00022 0.00000 0.00589 0.00566 2.06415 A20 2.11455 -0.00009 0.00000 -0.00849 -0.00857 2.10598 A21 2.09697 -0.00005 0.00000 -0.00221 -0.00236 2.09461 A22 2.05847 -0.00022 0.00000 0.00589 0.00566 2.06412 A23 2.09699 -0.00005 0.00000 -0.00221 -0.00237 2.09462 A24 2.11455 -0.00009 0.00000 -0.00848 -0.00857 2.10598 A25 2.09761 -0.00051 0.00000 0.00064 0.00114 2.09875 A26 2.00366 0.00024 0.00000 0.01006 0.01001 2.01367 A27 1.69720 -0.00309 0.00000 -0.03399 -0.03406 1.66314 A28 2.10633 -0.00134 0.00000 -0.01236 -0.01278 2.09355 A29 1.66916 0.00668 0.00000 0.03126 0.03103 1.70019 A30 1.71089 0.00004 0.00000 0.00501 0.00551 1.71640 A31 2.14634 -0.00067 0.00000 0.00474 0.00488 2.15122 A32 2.14679 -0.00067 0.00000 0.00470 0.00484 2.15162 A33 2.02285 -0.00537 0.00000 -0.05675 -0.05655 1.96630 A34 1.89785 -0.00031 0.00000 0.00783 0.00759 1.90544 A35 1.89785 -0.00030 0.00000 0.00783 0.00759 1.90545 A36 1.88855 0.00115 0.00000 0.01767 0.01731 1.90586 A37 1.88856 0.00114 0.00000 0.01767 0.01731 1.90587 A38 1.86179 0.00452 0.00000 0.01073 0.01080 1.87259 A39 1.88101 -0.00063 0.00000 -0.00871 -0.00865 1.87235 A40 1.53316 0.00303 0.00000 0.00492 0.00426 1.53742 A41 1.79120 0.00538 0.00000 0.01994 0.01979 1.81099 A42 2.30111 -0.00511 0.00000 -0.03759 -0.03738 2.26373 A43 1.90595 -0.00243 0.00000 -0.00154 -0.00169 1.90425 A44 1.94085 0.00391 0.00000 0.03391 0.03382 1.97467 A45 1.88077 -0.00063 0.00000 -0.00865 -0.00860 1.87217 A46 1.53280 0.00303 0.00000 0.00498 0.00431 1.53711 A47 1.79122 0.00538 0.00000 0.01994 0.01979 1.81100 A48 2.30125 -0.00510 0.00000 -0.03762 -0.03741 2.26384 A49 1.90603 -0.00242 0.00000 -0.00155 -0.00171 1.90432 A50 1.94098 0.00391 0.00000 0.03389 0.03379 1.97477 A51 1.07249 -0.00008 0.00000 -0.00572 -0.00591 1.06658 A52 1.81222 -0.00011 0.00000 -0.00103 -0.00105 1.81117 A53 1.81214 -0.00011 0.00000 -0.00101 -0.00103 1.81110 A54 1.87451 0.00011 0.00000 -0.00452 -0.00452 1.86999 A55 1.87453 0.00012 0.00000 -0.00452 -0.00452 1.87001 D1 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D2 2.15626 -0.00034 0.00000 0.00919 0.00935 2.16561 D3 -2.09881 0.00000 0.00000 0.00936 0.00941 -2.08940 D4 2.09897 -0.00001 0.00000 -0.00937 -0.00942 2.08955 D5 -2.02802 -0.00035 0.00000 -0.00018 -0.00007 -2.02809 D6 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D7 -2.15610 0.00034 0.00000 -0.00921 -0.00936 -2.16546 D8 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D9 2.02822 0.00034 0.00000 0.00015 0.00005 2.02827 D10 0.58690 0.00322 0.00000 -0.01126 -0.01108 0.57583 D11 -2.95971 -0.00120 0.00000 -0.01833 -0.01818 -2.97789 D12 -1.17347 -0.00265 0.00000 -0.02739 -0.02696 -1.20043 D13 -1.52830 0.00320 0.00000 -0.00301 -0.00297 -1.53128 D14 1.20827 -0.00122 0.00000 -0.01008 -0.01007 1.19819 D15 2.99451 -0.00267 0.00000 -0.01914 -0.01886 2.97565 D16 2.74966 0.00349 0.00000 0.00004 0.00005 2.74971 D17 -0.79696 -0.00094 0.00000 -0.00703 -0.00705 -0.80401 D18 0.98929 -0.00238 0.00000 -0.01609 -0.01584 0.97345 D19 0.46345 -0.00052 0.00000 -0.01906 -0.01932 0.44414 D20 -1.72166 0.00041 0.00000 -0.02542 -0.02544 -1.74710 D21 2.53238 0.00023 0.00000 -0.02019 -0.02029 2.51210 D22 -0.58695 -0.00322 0.00000 0.01126 0.01108 -0.57587 D23 2.95924 0.00120 0.00000 0.01843 0.01828 2.97752 D24 1.17315 0.00265 0.00000 0.02742 0.02700 1.20015 D25 -2.74974 -0.00349 0.00000 -0.00003 -0.00004 -2.74978 D26 0.79645 0.00094 0.00000 0.00714 0.00716 0.80361 D27 -0.98964 0.00238 0.00000 0.01613 0.01588 -0.97376 D28 1.52822 -0.00320 0.00000 0.00302 0.00298 1.53120 D29 -1.20878 0.00123 0.00000 0.01019 0.01019 -1.19859 D30 -2.99487 0.00267 0.00000 0.01918 0.01890 -2.97597 D31 -0.46333 0.00052 0.00000 0.01904 0.01930 -0.44403 D32 1.72182 -0.00041 0.00000 0.02539 0.02541 1.74723 D33 -2.53224 -0.00023 0.00000 0.02017 0.02026 -2.51198 D34 0.61603 0.00369 0.00000 -0.00949 -0.00931 0.60672 D35 -2.69903 0.00133 0.00000 -0.04103 -0.04101 -2.74003 D36 -2.95407 -0.00062 0.00000 -0.01166 -0.01137 -2.96544 D37 0.01405 -0.00297 0.00000 -0.04319 -0.04306 -0.02901 D38 -1.15992 0.00333 0.00000 0.01116 0.01146 -1.14846 D39 1.80821 0.00098 0.00000 -0.02037 -0.02023 1.78797 D40 -1.10293 -0.00276 0.00000 -0.01804 -0.01765 -1.12058 D41 2.84945 0.00168 0.00000 0.02274 0.02295 2.87239 D42 0.90769 -0.00326 0.00000 -0.01407 -0.01399 0.89371 D43 1.01683 -0.00249 0.00000 -0.01742 -0.01717 0.99967 D44 -1.31398 0.00196 0.00000 0.02337 0.02343 -1.29054 D45 3.02745 -0.00299 0.00000 -0.01345 -0.01350 3.01395 D46 -3.13486 -0.00234 0.00000 -0.02200 -0.02168 3.12664 D47 0.81752 0.00211 0.00000 0.01879 0.01891 0.83643 D48 -1.12424 -0.00284 0.00000 -0.01803 -0.01802 -1.14226 D49 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 D50 2.97004 -0.00233 0.00000 -0.03190 -0.03216 2.93787 D51 -2.96980 0.00233 0.00000 0.03185 0.03212 -2.93768 D52 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00006 D53 -0.61621 -0.00369 0.00000 0.00951 0.00933 -0.60688 D54 2.95435 0.00061 0.00000 0.01156 0.01127 2.96562 D55 1.15998 -0.00334 0.00000 -0.01118 -0.01148 1.14850 D56 2.69890 -0.00133 0.00000 0.04106 0.04104 2.73994 D57 -0.01373 0.00297 0.00000 0.04312 0.04299 0.02926 D58 -1.80810 -0.00098 0.00000 0.02037 0.02023 -1.78787 D59 1.10287 0.00276 0.00000 0.01804 0.01764 1.12052 D60 -2.84945 -0.00168 0.00000 -0.02276 -0.02297 -2.87242 D61 -0.90775 0.00326 0.00000 0.01407 0.01398 -0.89376 D62 -1.01692 0.00249 0.00000 0.01741 0.01716 -0.99976 D63 1.31395 -0.00196 0.00000 -0.02339 -0.02345 1.29049 D64 -3.02754 0.00299 0.00000 0.01344 0.01350 -3.01404 D65 3.13479 0.00233 0.00000 0.02198 0.02167 -3.12673 D66 -0.81754 -0.00211 0.00000 -0.01882 -0.01894 -0.83648 D67 1.12417 0.00284 0.00000 0.01802 0.01801 1.14218 D68 0.50833 -0.00079 0.00000 -0.02370 -0.02384 0.48449 D69 -1.20924 -0.00071 0.00000 -0.02210 -0.02220 -1.23144 D70 -0.50842 0.00079 0.00000 0.02372 0.02385 -0.48457 D71 1.20929 0.00071 0.00000 0.02209 0.02219 1.23147 D72 -2.58749 -0.00006 0.00000 -0.00313 -0.00323 -2.59072 D73 2.58752 0.00006 0.00000 0.00314 0.00324 2.59076 D74 -0.45633 -0.00257 0.00000 -0.01373 -0.01388 -0.47021 D75 -1.56450 -0.00246 0.00000 -0.00746 -0.00741 -1.57192 D76 1.56451 0.00246 0.00000 0.00747 0.00742 1.57194 D77 0.45634 0.00258 0.00000 0.01374 0.01389 0.47023 D78 1.98683 0.00038 0.00000 -0.00156 -0.00165 1.98518 D79 -2.08561 -0.00575 0.00000 -0.05532 -0.05564 -2.14125 D80 -0.05715 -0.00152 0.00000 -0.02048 -0.02051 -0.07767 D81 -1.98677 -0.00038 0.00000 0.00155 0.00164 -1.98512 D82 2.08567 0.00575 0.00000 0.05531 0.05563 2.14130 D83 0.05722 0.00152 0.00000 0.02046 0.02050 0.07772 D84 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D85 1.80638 0.00098 0.00000 -0.02191 -0.02160 1.78478 D86 -1.93334 -0.00478 0.00000 -0.01813 -0.01788 -1.95122 D87 -1.80695 -0.00098 0.00000 0.02205 0.02174 -1.78522 D88 -0.00063 0.00000 0.00000 0.00015 0.00014 -0.00048 D89 2.54284 -0.00576 0.00000 0.00392 0.00386 2.54670 D90 1.93350 0.00478 0.00000 0.01810 0.01785 1.95135 D91 -2.54336 0.00576 0.00000 -0.00380 -0.00374 -2.54710 D92 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00009 D93 1.95624 0.00008 0.00000 -0.01350 -0.01347 1.94277 D94 -0.03624 -0.00082 0.00000 -0.01263 -0.01254 -0.04878 D95 -2.71058 0.00651 0.00000 0.00807 0.00832 -2.70226 D96 -1.95619 -0.00009 0.00000 0.01348 0.01345 -1.94274 D97 0.03606 0.00082 0.00000 0.01267 0.01258 0.04864 D98 2.71099 -0.00651 0.00000 -0.00814 -0.00839 2.70260 Item Value Threshold Converged? Maximum Force 0.015335 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121743 0.001800 NO RMS Displacement 0.031909 0.001200 NO Predicted change in Energy=-4.918498D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709784 0.775688 1.435916 2 6 0 -0.710136 -0.776232 1.435685 3 6 0 -1.135405 -1.360182 0.107525 4 6 0 -2.072624 -0.702270 -0.678004 5 6 0 -2.072417 0.702905 -0.677736 6 6 0 -1.134877 1.360222 0.107941 7 1 0 -1.412590 1.141777 2.202318 8 1 0 0.275445 -1.170645 1.724338 9 1 0 -0.999453 -2.435972 0.005633 10 1 0 -2.656907 -1.245873 -1.416395 11 1 0 -2.656583 1.246968 -1.415876 12 1 0 -0.998761 2.436043 0.006536 13 1 0 0.276005 1.169553 1.724603 14 1 0 -1.413183 -1.142212 2.201924 15 6 0 2.384101 -0.000202 0.350387 16 6 0 0.689479 0.696078 -1.003243 17 6 0 0.689482 -0.695773 -1.003561 18 1 0 2.236857 -0.000420 1.437276 19 1 0 0.419370 1.383239 -1.785167 20 1 0 0.419027 -1.382666 -1.785585 21 1 0 3.445336 -0.000200 0.067110 22 8 0 1.746702 -1.153763 -0.210981 23 8 0 1.746815 1.153638 -0.210508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551919 0.000000 3 C 2.551022 1.511906 0.000000 4 C 2.917250 2.515855 1.388627 0.000000 5 C 2.515867 2.917225 2.398115 1.405175 0.000000 6 C 1.511919 2.551027 2.720404 2.398115 1.388645 7 H 1.102420 2.181726 3.274872 3.483161 2.987087 8 H 2.200471 1.100114 2.154183 3.391762 3.846115 9 H 3.527658 2.209862 1.089123 2.150530 3.386856 10 H 4.001708 3.484944 2.156471 1.087249 2.164481 11 H 3.484945 4.001674 3.381119 2.164484 1.087247 12 H 2.209845 3.527673 3.800026 3.386855 2.150519 13 H 1.100115 2.200461 3.317617 3.846076 3.391767 14 H 2.181714 1.102424 2.123953 2.987038 3.483028 15 C 3.369348 3.369629 3.780932 4.627406 4.627304 16 C 2.813142 3.174111 2.965166 3.112936 2.781019 17 C 3.173986 2.813418 2.237446 2.781234 3.112964 18 H 3.047137 3.047401 3.871607 4.851662 4.851575 19 H 3.466913 4.038934 3.677767 3.432957 2.810384 20 H 4.038660 3.466894 2.449619 2.810338 3.432816 21 H 4.443046 4.443329 4.778533 5.612128 5.612018 22 O 3.531200 2.981625 2.906990 3.874171 4.272088 23 O 2.981348 3.531424 3.837659 4.272126 3.874015 6 7 8 9 10 6 C 0.000000 7 H 2.123972 0.000000 8 H 3.317684 2.902623 0.000000 9 H 3.799986 4.218578 2.486034 0.000000 10 H 3.381110 4.510463 4.297505 2.487097 0.000000 11 H 2.156487 3.827520 4.929765 4.281450 2.492841 12 H 1.089129 2.582216 4.193166 4.872015 4.281435 13 H 2.154191 1.755089 2.340198 4.193026 4.929719 14 H 3.274811 2.283989 1.755095 2.582379 3.827509 15 C 3.780573 4.375915 2.775628 4.183332 5.484977 16 C 2.236982 3.859140 3.331032 3.698656 3.891037 17 C 2.964935 4.251230 2.799707 2.626645 3.416338 18 H 3.871313 3.899791 2.301949 4.295953 5.800303 19 H 2.449505 4.394818 4.342771 4.450437 4.063460 20 H 3.677430 5.062708 3.519251 2.515949 3.101030 21 H 4.778155 5.427953 3.763583 5.068818 6.402332 22 O 3.837359 4.590712 2.431119 3.038477 4.566539 23 O 2.906584 3.975388 3.363160 4.524820 5.157963 11 12 13 14 15 11 H 0.000000 12 H 2.487072 0.000000 13 H 4.297520 2.486117 0.000000 14 H 4.510288 4.218457 2.902662 0.000000 15 C 5.484853 4.182974 2.775043 4.376270 0.000000 16 C 3.416119 2.626268 2.799336 4.251304 2.277908 17 C 3.891066 3.698477 3.330658 3.859487 2.277877 18 H 5.800190 4.295648 2.301377 3.900149 1.096817 19 H 3.101037 2.515888 3.519191 5.062909 3.214757 20 H 4.063377 4.450209 4.342315 4.394888 3.214825 21 H 6.402194 5.068427 3.763013 5.428335 1.098392 22 O 5.157925 4.524553 3.362623 3.975815 1.432520 23 O 4.566348 3.038068 2.430677 4.590897 1.432509 16 17 18 19 20 16 C 0.000000 17 C 1.391851 0.000000 18 H 2.972477 2.972468 0.000000 19 H 1.075432 2.237445 3.949925 0.000000 20 H 2.237494 1.075421 3.949929 2.765905 0.000000 21 H 3.037303 3.037250 1.826958 3.808058 3.808180 22 O 2.273172 1.398446 2.070556 3.267453 2.072316 23 O 1.398481 2.273149 2.070551 2.072288 3.267526 21 22 23 21 H 0.000000 22 O 2.072052 0.000000 23 O 2.072050 2.307401 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 -0.735868 0.775691 1.424923 2 6 0 -0.736195 -0.776229 1.424701 3 6 0 -1.142291 -1.360197 0.090562 4 6 0 -2.068114 -0.702305 -0.708384 5 6 0 -2.067929 0.702870 -0.708126 6 6 0 -1.141806 1.360207 0.090961 7 1 0 -1.449639 1.141778 2.181124 8 1 0 0.245133 -1.170625 1.727517 9 1 0 -1.004872 -2.435986 -0.009353 10 1 0 -2.641699 -1.245922 -1.455105 11 1 0 -2.641416 1.246919 -1.454604 12 1 0 -1.004259 2.436029 -0.008485 13 1 0 0.245658 1.169573 1.727768 14 1 0 -1.450195 -1.142211 2.180743 15 6 0 2.373335 -0.000166 0.384054 16 6 0 0.698366 0.696079 -0.993838 17 6 0 0.698393 -0.695773 -0.994143 18 1 0 2.210459 -0.000377 1.468710 19 1 0 0.439533 1.383228 -1.779576 20 1 0 0.439234 -1.382676 -1.779974 21 1 0 3.438538 -0.000152 0.116084 22 8 0 1.744099 -1.153741 -0.186421 23 8 0 1.744174 1.153660 -0.185968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063310 1.0592331 0.9899831 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 656.3022710870 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: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 2\exo\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000005 0.006234 -0.000006 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=164757679. 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) = -500.486812940 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 -0.000204333 0.002874552 0.004858477 2 6 -0.000207834 -0.002876694 0.004856309 3 6 0.008653920 0.000584272 -0.003672302 4 6 -0.008257975 0.006055129 0.001191196 5 6 -0.008264784 -0.006053006 0.001191225 6 6 0.008647811 -0.000582484 -0.003668095 7 1 0.001506858 -0.000582836 -0.001409048 8 1 -0.003323740 -0.000537786 -0.001799811 9 1 -0.002393886 -0.000228616 0.000485295 10 1 0.000581037 -0.000240187 -0.001145321 11 1 0.000581541 0.000240494 -0.001146540 12 1 -0.002388816 0.000225524 0.000483379 13 1 -0.003328502 0.000542924 -0.001799173 14 1 0.001509493 0.000580698 -0.001407604 15 6 -0.007255650 0.000002395 -0.007835160 16 6 -0.000810209 0.009564024 0.009121215 17 6 -0.000825677 -0.009563441 0.009126706 18 1 0.003959602 -0.000001767 0.000137837 19 1 0.001629660 -0.002792040 -0.004253706 20 1 0.001636114 0.002791053 -0.004255947 21 1 0.000424778 -0.000001087 0.003741891 22 8 0.004064524 0.005748135 -0.001398945 23 8 0.004066069 -0.005749258 -0.001401877 ------------------------------------------------------------------- Cartesian Forces: Max 0.009564024 RMS 0.004104483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005761034 RMS 0.001409502 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 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09429 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15491 0.16236 Eigenvalues --- 0.16922 0.18899 0.23090 0.23913 0.25534 Eigenvalues --- 0.26075 0.27577 0.28269 0.29836 0.30386 Eigenvalues --- 0.31002 0.32081 0.33288 0.33984 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38803 0.38925 Eigenvalues --- 0.40715 0.40996 0.43291 Eigenvectors required to have negative eigenvalues: R16 R10 D91 D89 D95 1 0.55587 0.55571 -0.18264 0.18264 -0.14311 D98 R23 D85 D87 D56 1 0.14309 -0.13455 -0.11438 0.11438 0.11014 RFO step: Lambda0=7.679886072D-04 Lambda=-3.69144852D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753190 RMS(Int)= 0.00035380 Iteration 2 RMS(Cart)= 0.00034767 RMS(Int)= 0.00016672 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93270 0.00133 0.00000 0.01205 0.01197 2.94468 R2 2.85711 0.00125 0.00000 0.00507 0.00512 2.86223 R3 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R4 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R5 2.85709 0.00125 0.00000 0.00510 0.00514 2.86223 R6 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R7 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R8 2.62412 0.00576 0.00000 -0.00472 -0.00485 2.61927 R9 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R10 4.22816 0.00083 0.00000 0.12808 0.12822 4.35638 R11 2.65540 -0.00454 0.00000 0.00382 0.00355 2.65895 R12 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R13 2.62416 0.00576 0.00000 -0.00476 -0.00489 2.61927 R14 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R15 2.05816 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R16 4.22728 0.00083 0.00000 0.12869 0.12883 4.35611 R17 4.35005 0.00153 0.00000 0.07368 0.07368 4.42373 R18 4.34897 0.00153 0.00000 0.07408 0.07408 4.42305 R19 2.07268 -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 -0.01497 -0.01508 2.69199 R22 2.70705 -0.00402 0.00000 -0.01495 -0.01506 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 2.64275 -0.00220 0.00000 -0.01149 -0.01149 2.63126 R26 2.03225 0.00090 0.00000 0.00292 0.00292 2.03517 R27 2.64268 -0.00220 0.00000 -0.01143 -0.01143 2.63125 A1 1.96755 -0.00039 0.00000 -0.00012 -0.00030 1.96725 A2 1.90926 0.00015 0.00000 -0.00233 -0.00216 1.90709 A3 1.93720 0.00030 0.00000 0.01026 0.01012 1.94733 A4 1.87862 0.00009 0.00000 -0.00033 -0.00036 1.87826 A5 1.92198 -0.00001 0.00000 -0.00742 -0.00717 1.91482 A6 1.84413 -0.00013 0.00000 -0.00040 -0.00046 1.84367 A7 1.96755 -0.00039 0.00000 -0.00012 -0.00030 1.96725 A8 1.93722 0.00030 0.00000 0.01025 0.01011 1.94733 A9 1.90924 0.00015 0.00000 -0.00232 -0.00215 1.90709 A10 1.92199 -0.00001 0.00000 -0.00742 -0.00717 1.91482 A11 1.87861 0.00009 0.00000 -0.00032 -0.00036 1.87825 A12 1.84413 -0.00013 0.00000 -0.00040 -0.00046 1.84367 A13 2.09878 -0.00030 0.00000 0.00094 0.00117 2.09995 A14 2.01372 0.00020 0.00000 0.00480 0.00490 2.01862 A15 1.66305 -0.00130 0.00000 -0.02532 -0.02529 1.63777 A16 2.09360 -0.00069 0.00000 -0.01171 -0.01214 2.08146 A17 1.70003 0.00292 0.00000 0.02264 0.02252 1.72255 A18 1.71636 0.00018 0.00000 0.01641 0.01664 1.73300 A19 2.06415 -0.00015 0.00000 0.00345 0.00333 2.06748 A20 2.10598 -0.00008 0.00000 -0.00659 -0.00681 2.09917 A21 2.09461 0.00001 0.00000 -0.00353 -0.00381 2.09080 A22 2.06412 -0.00015 0.00000 0.00348 0.00335 2.06748 A23 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A24 2.10598 -0.00008 0.00000 -0.00659 -0.00682 2.09916 A25 2.09875 -0.00030 0.00000 0.00097 0.00120 2.09996 A26 2.01367 0.00020 0.00000 0.00483 0.00494 2.01860 A27 1.66314 -0.00130 0.00000 -0.02540 -0.02536 1.63779 A28 2.09355 -0.00069 0.00000 -0.01167 -0.01209 2.08146 A29 1.70019 0.00292 0.00000 0.02253 0.02240 1.72259 A30 1.71640 0.00018 0.00000 0.01634 0.01656 1.73297 A31 2.15122 0.00000 0.00000 0.00520 0.00502 2.15624 A32 2.15162 0.00000 0.00000 0.00505 0.00488 2.15650 A33 1.96630 -0.00221 0.00000 -0.04334 -0.04331 1.92299 A34 1.90544 -0.00011 0.00000 0.01091 0.01096 1.91640 A35 1.90545 -0.00011 0.00000 0.01090 0.01095 1.91640 A36 1.90586 0.00048 0.00000 0.01019 0.01011 1.91598 A37 1.90587 0.00048 0.00000 0.01018 0.01010 1.91598 A38 1.87259 0.00166 0.00000 0.00328 0.00294 1.87553 A39 1.87235 -0.00033 0.00000 -0.00660 -0.00658 1.86577 A40 1.53742 0.00144 0.00000 0.00818 0.00768 1.54510 A41 1.81099 0.00234 0.00000 0.03136 0.03129 1.84227 A42 2.26373 -0.00235 0.00000 -0.03649 -0.03631 2.22742 A43 1.90425 -0.00096 0.00000 -0.00060 -0.00084 1.90341 A44 1.97467 0.00161 0.00000 0.02153 0.02105 1.99573 A45 1.87217 -0.00033 0.00000 -0.00646 -0.00644 1.86573 A46 1.53711 0.00144 0.00000 0.00841 0.00792 1.54503 A47 1.81100 0.00234 0.00000 0.03140 0.03132 1.84233 A48 2.26384 -0.00235 0.00000 -0.03659 -0.03640 2.22744 A49 1.90432 -0.00096 0.00000 -0.00066 -0.00090 1.90341 A50 1.97477 0.00161 0.00000 0.02146 0.02097 1.99574 A51 1.06658 -0.00019 0.00000 -0.00783 -0.00791 1.05867 A52 1.81117 -0.00015 0.00000 -0.00281 -0.00280 1.80836 A53 1.81110 -0.00015 0.00000 -0.00277 -0.00276 1.80834 A54 1.86999 0.00008 0.00000 -0.00300 -0.00316 1.86684 A55 1.87001 0.00008 0.00000 -0.00302 -0.00317 1.86684 D1 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D2 2.16561 -0.00007 0.00000 -0.00200 -0.00192 2.16369 D3 -2.08940 0.00004 0.00000 0.00207 0.00212 -2.08728 D4 2.08955 -0.00004 0.00000 -0.00207 -0.00212 2.08744 D5 -2.02809 -0.00011 0.00000 -0.00408 -0.00404 -2.03213 D6 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D7 -2.16546 0.00007 0.00000 0.00201 0.00192 -2.16354 D8 0.00009 0.00000 0.00000 -0.00001 0.00000 0.00008 D9 2.02827 0.00011 0.00000 0.00407 0.00403 2.03230 D10 0.57583 0.00147 0.00000 -0.00844 -0.00832 0.56750 D11 -2.97789 -0.00069 0.00000 -0.02606 -0.02605 -3.00394 D12 -1.20043 -0.00110 0.00000 -0.01956 -0.01935 -1.21978 D13 -1.53128 0.00147 0.00000 -0.00524 -0.00519 -1.53647 D14 1.19819 -0.00070 0.00000 -0.02286 -0.02292 1.17528 D15 2.97565 -0.00111 0.00000 -0.01636 -0.01621 2.95944 D16 2.74971 0.00157 0.00000 -0.00074 -0.00076 2.74895 D17 -0.80401 -0.00059 0.00000 -0.01836 -0.01848 -0.82249 D18 0.97345 -0.00100 0.00000 -0.01186 -0.01178 0.96167 D19 0.44414 -0.00046 0.00000 -0.02557 -0.02580 0.41834 D20 -1.74710 -0.00017 0.00000 -0.02741 -0.02745 -1.77455 D21 2.51210 -0.00020 0.00000 -0.02318 -0.02329 2.48881 D22 -0.57587 -0.00147 0.00000 0.00839 0.00827 -0.56760 D23 2.97752 0.00069 0.00000 0.02630 0.02628 3.00381 D24 1.20015 0.00110 0.00000 0.01969 0.01947 1.21962 D25 -2.74978 -0.00157 0.00000 0.00071 0.00073 -2.74905 D26 0.80361 0.00059 0.00000 0.01862 0.01874 0.82235 D27 -0.97376 0.00100 0.00000 0.01201 0.01192 -0.96184 D28 1.53120 -0.00146 0.00000 0.00521 0.00516 1.53636 D29 -1.19859 0.00070 0.00000 0.02311 0.02317 -1.17542 D30 -2.97597 0.00111 0.00000 0.01650 0.01636 -2.95961 D31 -0.44403 0.00046 0.00000 0.02548 0.02570 -0.41833 D32 1.74723 0.00017 0.00000 0.02730 0.02734 1.77457 D33 -2.51198 0.00020 0.00000 0.02307 0.02318 -2.48879 D34 0.60672 0.00163 0.00000 -0.00761 -0.00749 0.59923 D35 -2.74003 0.00045 0.00000 -0.04459 -0.04457 -2.78461 D36 -2.96544 -0.00042 0.00000 -0.02229 -0.02201 -2.98745 D37 -0.02901 -0.00160 0.00000 -0.05927 -0.05909 -0.08810 D38 -1.14846 0.00144 0.00000 0.00813 0.00824 -1.14021 D39 1.78797 0.00026 0.00000 -0.02885 -0.02884 1.75913 D40 -1.12058 -0.00101 0.00000 -0.01168 -0.01144 -1.13202 D41 2.87239 0.00103 0.00000 0.02577 0.02591 2.89831 D42 0.89371 -0.00115 0.00000 -0.00067 -0.00065 0.89305 D43 0.99967 -0.00104 0.00000 -0.01175 -0.01161 0.98806 D44 -1.29054 0.00100 0.00000 0.02570 0.02574 -1.26480 D45 3.01395 -0.00118 0.00000 -0.00074 -0.00082 3.01313 D46 3.12664 -0.00097 0.00000 -0.01418 -0.01385 3.11279 D47 0.83643 0.00107 0.00000 0.02327 0.02351 0.85994 D48 -1.14226 -0.00111 0.00000 -0.00317 -0.00306 -1.14532 D49 0.00013 0.00000 0.00000 -0.00008 -0.00008 0.00005 D50 2.93787 -0.00118 0.00000 -0.03717 -0.03732 2.90055 D51 -2.93768 0.00118 0.00000 0.03703 0.03719 -2.90049 D52 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D53 -0.60688 -0.00163 0.00000 0.00774 0.00761 -0.59927 D54 2.96562 0.00042 0.00000 0.02212 0.02184 2.98746 D55 1.14850 -0.00144 0.00000 -0.00815 -0.00826 1.14023 D56 2.73994 -0.00045 0.00000 0.04469 0.04467 2.78461 D57 0.02926 0.00160 0.00000 0.05907 0.05889 0.08815 D58 -1.78787 -0.00026 0.00000 0.02880 0.02879 -1.75908 D59 1.12052 0.00101 0.00000 0.01167 0.01143 1.13195 D60 -2.87242 -0.00103 0.00000 -0.02580 -0.02594 -2.89836 D61 -0.89376 0.00115 0.00000 0.00067 0.00065 -0.89311 D62 -0.99976 0.00104 0.00000 0.01175 0.01161 -0.98814 D63 1.29049 -0.00100 0.00000 -0.02571 -0.02576 1.26473 D64 -3.01404 0.00118 0.00000 0.00075 0.00083 -3.01321 D65 -3.12673 0.00097 0.00000 0.01418 0.01385 -3.11288 D66 -0.83648 -0.00107 0.00000 -0.02329 -0.02353 -0.86001 D67 1.14218 0.00111 0.00000 0.00318 0.00307 1.14525 D68 0.48449 -0.00060 0.00000 -0.03150 -0.03149 0.45301 D69 -1.23144 -0.00048 0.00000 -0.02846 -0.02846 -1.25990 D70 -0.48457 0.00060 0.00000 0.03155 0.03154 -0.45303 D71 1.23147 0.00048 0.00000 0.02845 0.02844 1.25992 D72 -2.59072 -0.00012 0.00000 -0.00450 -0.00453 -2.59525 D73 2.59076 0.00012 0.00000 0.00449 0.00453 2.59528 D74 -0.47021 -0.00106 0.00000 -0.01264 -0.01268 -0.48289 D75 -1.57192 -0.00082 0.00000 -0.00366 -0.00363 -1.57554 D76 1.57194 0.00082 0.00000 0.00367 0.00364 1.57558 D77 0.47023 0.00106 0.00000 0.01266 0.01270 0.48292 D78 1.98518 -0.00028 0.00000 -0.02242 -0.02244 1.96274 D79 -2.14125 -0.00278 0.00000 -0.06255 -0.06261 -2.20386 D80 -0.07767 -0.00102 0.00000 -0.04310 -0.04326 -0.12093 D81 -1.98512 0.00028 0.00000 0.02236 0.02238 -1.96274 D82 2.14130 0.00278 0.00000 0.06250 0.06256 2.20386 D83 0.07772 0.00102 0.00000 0.04304 0.04321 0.12093 D84 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D85 1.78478 0.00053 0.00000 -0.01246 -0.01242 1.77236 D86 -1.95122 -0.00209 0.00000 -0.03288 -0.03270 -1.98392 D87 -1.78522 -0.00053 0.00000 0.01287 0.01283 -1.77238 D88 -0.00048 0.00000 0.00000 0.00042 0.00041 -0.00007 D89 2.54670 -0.00262 0.00000 -0.02000 -0.01986 2.52684 D90 1.95135 0.00209 0.00000 0.03279 0.03261 1.98397 D91 -2.54710 0.00262 0.00000 0.02034 0.02019 -2.52691 D92 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D93 1.94277 -0.00021 0.00000 -0.01922 -0.01915 1.92362 D94 -0.04878 -0.00057 0.00000 -0.02678 -0.02680 -0.07558 D95 -2.70226 0.00289 0.00000 0.00982 0.01033 -2.69194 D96 -1.94274 0.00021 0.00000 0.01920 0.01913 -1.92361 D97 0.04864 0.00057 0.00000 0.02692 0.02694 0.07558 D98 2.70260 -0.00289 0.00000 -0.01008 -0.01060 2.69200 Item Value Threshold Converged? Maximum Force 0.005761 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.117937 0.001800 NO RMS Displacement 0.027490 0.001200 NO Predicted change in Energy=-1.624823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721050 0.778884 1.438250 2 6 0 -0.721321 -0.779371 1.437983 3 6 0 -1.170184 -1.363937 0.114766 4 6 0 -2.111668 -0.703194 -0.658660 5 6 0 -2.111491 0.703860 -0.658379 6 6 0 -1.169806 1.364059 0.115266 7 1 0 -1.410533 1.141487 2.213240 8 1 0 0.261704 -1.182453 1.705582 9 1 0 -1.061803 -2.442937 0.014915 10 1 0 -2.677236 -1.243712 -1.415152 11 1 0 -2.676934 1.244820 -1.414649 12 1 0 -1.061170 2.443074 0.015843 13 1 0 0.262138 1.181529 1.705908 14 1 0 -1.410995 -1.141995 2.212793 15 6 0 2.415269 -0.000250 0.342047 16 6 0 0.731485 0.693986 -1.002692 17 6 0 0.731388 -0.693762 -1.002943 18 1 0 2.263319 -0.000436 1.429261 19 1 0 0.455232 1.351584 -1.809602 20 1 0 0.454991 -1.351043 -1.810062 21 1 0 3.488924 -0.000286 0.109459 22 8 0 1.797738 -1.148619 -0.231728 23 8 0 1.797903 1.148414 -0.231311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558256 0.000000 3 C 2.558323 1.514628 0.000000 4 C 2.920172 2.516898 1.386059 0.000000 5 C 2.516905 2.920151 2.399916 1.407054 0.000000 6 C 1.514628 2.558322 2.727996 2.399917 1.386060 7 H 1.098853 2.183056 3.276966 3.484572 2.988152 8 H 2.210003 1.095637 2.148007 3.384112 3.844287 9 H 3.538662 2.215514 1.089017 2.140707 3.384894 10 H 4.007426 3.490214 2.150885 1.088259 2.164673 11 H 3.490217 4.007403 3.378611 2.164672 1.088259 12 H 2.215503 3.538663 3.809856 3.384893 2.140704 13 H 1.095637 2.210001 3.326060 3.844257 3.384100 14 H 2.183053 1.098853 2.123433 2.988098 3.484466 15 C 3.412508 3.412668 3.842756 4.689211 4.689156 16 C 2.841701 3.199738 3.016638 3.186532 2.863767 17 C 3.199639 2.841798 2.305295 2.863841 3.186540 18 H 3.084458 3.084622 3.921221 4.898346 4.898290 19 H 3.501452 4.058578 3.703947 3.483641 2.886681 20 H 4.058471 3.501473 2.519190 2.886723 3.483652 21 H 4.482931 4.483092 4.854572 5.696553 5.696495 22 O 3.584465 3.044657 2.995828 3.957794 4.346929 23 O 3.044521 3.584604 3.904000 4.346932 3.957698 6 7 8 9 10 6 C 0.000000 7 H 2.123436 0.000000 8 H 3.326115 2.907712 0.000000 9 H 3.809850 4.219282 2.489748 0.000000 10 H 3.378608 4.523155 4.287201 2.468371 0.000000 11 H 2.150882 3.843959 4.925757 4.272219 2.488532 12 H 1.089018 2.577739 4.213034 4.886011 4.272213 13 H 2.148004 1.748376 2.363981 4.212960 4.925720 14 H 3.276904 2.283482 1.748377 2.577800 3.843917 15 C 3.842594 4.409273 2.809746 4.261897 5.528793 16 C 2.305154 3.889822 3.328132 3.753891 3.942610 17 C 3.016547 4.277826 2.792048 2.703921 3.477223 18 H 3.921068 3.926296 2.340936 4.361493 5.834852 19 H 2.519131 4.439423 4.337662 4.475338 4.086992 20 H 3.703867 5.087223 3.524986 2.612171 3.158847 21 H 4.854404 5.452909 3.789469 5.165715 6.472409 22 O 3.903880 4.638476 2.472593 3.148503 4.629787 23 O 2.995648 4.033601 3.397705 4.597428 5.210624 11 12 13 14 15 11 H 0.000000 12 H 2.468362 0.000000 13 H 4.287193 2.489771 0.000000 14 H 4.523032 4.219205 2.907760 0.000000 15 C 5.528717 4.261675 2.809393 4.409486 0.000000 16 C 3.477132 2.703763 2.791863 4.277896 2.263939 17 C 3.942621 3.753789 3.327880 3.889946 2.263937 18 H 5.834774 4.361275 2.340577 3.926534 1.097781 19 H 3.158773 2.612102 3.524913 5.087279 3.209174 20 H 4.087029 4.475265 4.337413 4.439478 3.209191 21 H 6.472326 5.165475 3.789127 5.453139 1.098559 22 O 5.210619 4.597272 3.397365 4.033820 1.424540 23 O 4.629659 3.148258 2.472344 4.638603 1.424539 16 17 18 19 20 16 C 0.000000 17 C 1.387748 0.000000 18 H 2.956879 2.956878 0.000000 19 H 1.076965 2.215942 3.948085 0.000000 20 H 2.215951 1.076965 3.948088 2.702627 0.000000 21 H 3.053255 3.053253 1.801106 3.835836 3.835865 22 O 2.264173 1.392398 2.072191 3.247003 2.082086 23 O 1.392401 2.264173 2.072189 2.082078 3.247022 21 22 23 21 H 0.000000 22 O 2.072484 0.000000 23 O 2.072484 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 -0.771015 0.778990 1.417516 2 6 0 -0.771190 -0.779266 1.417401 3 6 0 -1.183638 -1.363991 0.082454 4 6 0 -2.103640 -0.703383 -0.716515 5 6 0 -2.103551 0.703672 -0.716374 6 6 0 -1.183429 1.364005 0.082686 7 1 0 -1.481470 1.141629 2.173308 8 1 0 0.204166 -1.182261 1.711843 9 1 0 -1.072504 -2.442995 -0.014282 10 1 0 -2.648261 -1.244010 -1.488147 11 1 0 -2.648115 1.244521 -1.487891 12 1 0 -1.072174 2.443016 -0.013838 13 1 0 0.204456 1.181720 1.711939 14 1 0 -1.481790 -1.141853 2.173083 15 6 0 2.394174 -0.000068 0.407637 16 6 0 0.747784 0.693932 -0.982751 17 6 0 0.747773 -0.693815 -0.982863 18 1 0 2.212527 -0.000154 1.490285 19 1 0 0.493680 1.351432 -1.796987 20 1 0 0.493606 -1.351195 -1.797176 21 1 0 3.473793 -0.000063 0.204520 22 8 0 1.792643 -1.148532 -0.182706 23 8 0 1.792665 1.148502 -0.182519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097654 1.0247985 0.9593836 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 652.1174067970 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: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 2\exo\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000048 0.005303 -0.000018 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=164757679. 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) = -500.488546615 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 -0.000470716 -0.000036807 0.000449182 2 6 -0.000470673 0.000035977 0.000446956 3 6 0.000990038 -0.000057803 -0.000514128 4 6 -0.001317926 0.000251089 -0.000000563 5 6 -0.001322031 -0.000251580 -0.000003658 6 6 0.000991306 0.000059959 -0.000511884 7 1 0.000004903 -0.000012917 0.000041731 8 1 -0.000231498 -0.000222451 -0.000410132 9 1 -0.000297080 -0.000081941 0.000329287 10 1 -0.000001833 0.000008923 -0.000053428 11 1 -0.000001809 -0.000008980 -0.000053427 12 1 -0.000297113 0.000081962 0.000329059 13 1 -0.000233891 0.000224257 -0.000409676 14 1 0.000005041 0.000012216 0.000041962 15 6 0.000131812 -0.000000342 -0.000641107 16 6 -0.000534177 0.001379843 0.001108725 17 6 -0.000534158 -0.001379588 0.001108279 18 1 0.000255028 -0.000000592 0.000345491 19 1 0.000289336 -0.000356897 -0.000553043 20 1 0.000290648 0.000357191 -0.000552024 21 1 0.000049604 -0.000000208 0.000215575 22 8 0.001351330 0.000040784 -0.000355855 23 8 0.001353861 -0.000042097 -0.000357321 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379843 RMS 0.000543242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013965 RMS 0.000248966 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00057 0.00209 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 0.15483 0.16226 Eigenvalues --- 0.16912 0.18888 0.23043 0.23906 0.25520 Eigenvalues --- 0.26043 0.27575 0.28250 0.29813 0.30385 Eigenvalues --- 0.30983 0.32069 0.33289 0.33977 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40707 0.40979 0.43202 Eigenvectors required to have negative eigenvalues: R16 R10 D91 D89 D98 1 -0.55813 -0.55806 0.17999 -0.17994 -0.14544 D95 R23 D85 D87 D34 1 0.14541 0.13255 0.11203 -0.11196 0.10535 RFO step: Lambda0=3.125346143D-06 Lambda=-2.24013261D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00857119 RMS(Int)= 0.00007656 Iteration 2 RMS(Cart)= 0.00006852 RMS(Int)= 0.00004346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R2 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R3 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R4 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R5 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R6 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R7 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R8 2.61927 0.00101 0.00000 0.00046 0.00046 2.61973 R9 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R10 4.35638 0.00064 0.00000 0.02333 0.02336 4.37973 R11 2.65895 -0.00009 0.00000 0.00189 0.00189 2.66083 R12 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R13 2.61927 0.00101 0.00000 0.00046 0.00046 2.61973 R14 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R15 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R16 4.35611 0.00064 0.00000 0.02352 0.02355 4.37965 R17 4.42373 0.00052 0.00000 -0.00032 -0.00033 4.42339 R18 4.42305 0.00052 0.00000 0.00022 0.00020 4.42325 R19 2.07450 0.00027 0.00000 0.00176 0.00178 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 0.00076 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 0.00103 0.00110 2.63235 R26 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R27 2.63125 0.00053 0.00000 0.00104 0.00110 2.63235 A1 1.96725 0.00007 0.00000 0.00050 0.00051 1.96775 A2 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A3 1.94733 -0.00006 0.00000 0.00253 0.00254 1.94986 A4 1.87826 -0.00003 0.00000 0.00159 0.00160 1.87986 A5 1.91482 0.00000 0.00000 -0.00493 -0.00496 1.90986 A6 1.84367 0.00003 0.00000 0.00028 0.00029 1.84396 A7 1.96725 0.00007 0.00000 0.00050 0.00050 1.96775 A8 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94986 A9 1.90709 0.00000 0.00000 0.00005 0.00003 1.90712 A10 1.91482 0.00000 0.00000 -0.00492 -0.00495 1.90987 A11 1.87825 -0.00003 0.00000 0.00159 0.00161 1.87986 A12 1.84367 0.00003 0.00000 0.00027 0.00028 1.84395 A13 2.09995 -0.00011 0.00000 -0.00061 -0.00061 2.09934 A14 2.01862 0.00000 0.00000 -0.00184 -0.00183 2.01679 A15 1.63777 -0.00025 0.00000 -0.00361 -0.00363 1.63414 A16 2.08146 -0.00005 0.00000 -0.00067 -0.00070 2.08076 A17 1.72255 0.00058 0.00000 0.00440 0.00441 1.72696 A18 1.73300 0.00002 0.00000 0.00631 0.00630 1.73930 A19 2.06748 -0.00010 0.00000 0.00027 0.00026 2.06774 A20 2.09917 0.00007 0.00000 0.00009 0.00009 2.09926 A21 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A22 2.06748 -0.00010 0.00000 0.00026 0.00026 2.06774 A23 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A24 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A25 2.09996 -0.00011 0.00000 -0.00061 -0.00061 2.09934 A26 2.01860 0.00000 0.00000 -0.00182 -0.00181 2.01679 A27 1.63779 -0.00025 0.00000 -0.00362 -0.00364 1.63415 A28 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A29 1.72259 0.00058 0.00000 0.00436 0.00438 1.72697 A30 1.73297 0.00002 0.00000 0.00631 0.00631 1.73927 A31 2.15624 0.00021 0.00000 -0.00147 -0.00150 2.15475 A32 2.15650 0.00021 0.00000 -0.00168 -0.00170 2.15480 A33 1.92299 0.00018 0.00000 -0.00303 -0.00310 1.91990 A34 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91910 A35 1.91640 -0.00023 0.00000 0.00259 0.00271 1.91910 A36 1.91598 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A37 1.91598 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A38 1.87553 0.00038 0.00000 -0.00166 -0.00189 1.87364 A39 1.86577 -0.00010 0.00000 -0.00145 -0.00146 1.86431 A40 1.54510 0.00016 0.00000 -0.00006 -0.00010 1.54500 A41 1.84227 0.00054 0.00000 0.01950 0.01954 1.86181 A42 2.22742 -0.00024 0.00000 -0.00794 -0.00794 2.21948 A43 1.90341 -0.00017 0.00000 -0.00080 -0.00091 1.90250 A44 1.99573 0.00010 0.00000 -0.00077 -0.00084 1.99489 A45 1.86573 -0.00010 0.00000 -0.00143 -0.00144 1.86430 A46 1.54503 0.00016 0.00000 0.00001 -0.00003 1.54500 A47 1.84233 0.00054 0.00000 0.01948 0.01951 1.86184 A48 2.22744 -0.00024 0.00000 -0.00796 -0.00796 2.21948 A49 1.90341 -0.00017 0.00000 -0.00080 -0.00092 1.90250 A50 1.99574 0.00010 0.00000 -0.00080 -0.00086 1.99488 A51 1.05867 -0.00018 0.00000 0.00262 0.00261 1.06128 A52 1.80836 0.00013 0.00000 0.01429 0.01425 1.82261 A53 1.80834 0.00013 0.00000 0.01430 0.01425 1.82260 A54 1.86684 -0.00004 0.00000 -0.00115 -0.00137 1.86546 A55 1.86684 -0.00004 0.00000 -0.00115 -0.00137 1.86546 D1 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 D2 2.16369 0.00000 0.00000 -0.00426 -0.00428 2.15941 D3 -2.08728 0.00000 0.00000 -0.00241 -0.00243 -2.08971 D4 2.08744 0.00000 0.00000 0.00228 0.00230 2.08973 D5 -2.03213 0.00000 0.00000 -0.00191 -0.00192 -2.03406 D6 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00001 D7 -2.16354 0.00000 0.00000 0.00413 0.00416 -2.15938 D8 0.00008 0.00000 0.00000 -0.00006 -0.00006 0.00002 D9 2.03230 0.00000 0.00000 0.00178 0.00179 2.03409 D10 0.56750 0.00029 0.00000 -0.00034 -0.00034 0.56716 D11 -3.00394 -0.00011 0.00000 -0.00806 -0.00806 -3.01200 D12 -1.21978 -0.00022 0.00000 -0.00312 -0.00313 -1.22291 D13 -1.53647 0.00027 0.00000 -0.00176 -0.00177 -1.53823 D14 1.17528 -0.00012 0.00000 -0.00949 -0.00949 1.16579 D15 2.95944 -0.00023 0.00000 -0.00455 -0.00456 2.95488 D16 2.74895 0.00025 0.00000 -0.00042 -0.00043 2.74852 D17 -0.82249 -0.00014 0.00000 -0.00815 -0.00815 -0.83065 D18 0.96167 -0.00025 0.00000 -0.00321 -0.00322 0.95844 D19 0.41834 -0.00011 0.00000 -0.00609 -0.00606 0.41228 D20 -1.77455 -0.00015 0.00000 -0.00490 -0.00486 -1.77941 D21 2.48881 -0.00013 0.00000 -0.00452 -0.00450 2.48431 D22 -0.56760 -0.00029 0.00000 0.00042 0.00042 -0.56718 D23 3.00381 0.00011 0.00000 0.00819 0.00819 3.01199 D24 1.21962 0.00022 0.00000 0.00325 0.00326 1.22288 D25 -2.74905 -0.00025 0.00000 0.00051 0.00052 -2.74853 D26 0.82235 0.00014 0.00000 0.00828 0.00829 0.83064 D27 -0.96184 0.00025 0.00000 0.00334 0.00336 -0.95848 D28 1.53636 -0.00027 0.00000 0.00185 0.00186 1.53822 D29 -1.17542 0.00012 0.00000 0.00962 0.00962 -1.16580 D30 -2.95961 0.00023 0.00000 0.00469 0.00470 -2.95491 D31 -0.41833 0.00011 0.00000 0.00607 0.00605 -0.41228 D32 1.77457 0.00015 0.00000 0.00488 0.00484 1.77941 D33 -2.48879 0.00013 0.00000 0.00450 0.00448 -2.48431 D34 0.59923 0.00025 0.00000 -0.00044 -0.00044 0.59879 D35 -2.78461 0.00015 0.00000 -0.00185 -0.00186 -2.78647 D36 -2.98745 -0.00015 0.00000 -0.00876 -0.00876 -2.99621 D37 -0.08810 -0.00025 0.00000 -0.01018 -0.01018 -0.09828 D38 -1.14021 0.00022 0.00000 0.00128 0.00129 -1.13892 D39 1.75913 0.00012 0.00000 -0.00014 -0.00013 1.75900 D40 -1.13202 -0.00004 0.00000 -0.00109 -0.00108 -1.13310 D41 2.89831 0.00017 0.00000 0.00770 0.00772 2.90603 D42 0.89305 -0.00003 0.00000 0.00657 0.00657 0.89962 D43 0.98806 -0.00011 0.00000 -0.00175 -0.00175 0.98631 D44 -1.26480 0.00010 0.00000 0.00704 0.00705 -1.25775 D45 3.01313 -0.00010 0.00000 0.00591 0.00589 3.01902 D46 3.11279 0.00001 0.00000 0.00058 0.00060 3.11340 D47 0.85994 0.00022 0.00000 0.00938 0.00940 0.86934 D48 -1.14532 0.00002 0.00000 0.00824 0.00825 -1.13707 D49 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D50 2.90055 -0.00009 0.00000 -0.00132 -0.00132 2.89923 D51 -2.90049 0.00009 0.00000 0.00127 0.00127 -2.89922 D52 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D53 -0.59927 -0.00025 0.00000 0.00046 0.00047 -0.59880 D54 2.98746 0.00015 0.00000 0.00875 0.00874 2.99620 D55 1.14023 -0.00022 0.00000 -0.00129 -0.00129 1.13894 D56 2.78461 -0.00015 0.00000 0.00185 0.00186 2.78647 D57 0.08815 0.00025 0.00000 0.01013 0.01013 0.09828 D58 -1.75908 -0.00012 0.00000 0.00010 0.00010 -1.75898 D59 1.13195 0.00004 0.00000 0.00113 0.00112 1.13307 D60 -2.89836 -0.00017 0.00000 -0.00767 -0.00769 -2.90605 D61 -0.89311 0.00003 0.00000 -0.00653 -0.00653 -0.89964 D62 -0.98814 0.00011 0.00000 0.00181 0.00181 -0.98634 D63 1.26473 -0.00010 0.00000 -0.00700 -0.00700 1.25773 D64 -3.01321 0.00010 0.00000 -0.00586 -0.00584 -3.01905 D65 -3.11288 -0.00001 0.00000 -0.00053 -0.00055 -3.11342 D66 -0.86001 -0.00022 0.00000 -0.00933 -0.00935 -0.86936 D67 1.14525 -0.00002 0.00000 -0.00819 -0.00819 1.13705 D68 0.45301 -0.00014 0.00000 -0.00676 -0.00673 0.44627 D69 -1.25990 -0.00019 0.00000 -0.01614 -0.01615 -1.27605 D70 -0.45303 0.00014 0.00000 0.00678 0.00675 -0.44627 D71 1.25992 0.00019 0.00000 0.01614 0.01615 1.27607 D72 -2.59525 -0.00007 0.00000 0.00344 0.00351 -2.59174 D73 2.59528 0.00007 0.00000 -0.00349 -0.00355 2.59173 D74 -0.48289 -0.00017 0.00000 0.00290 0.00304 -0.47986 D75 -1.57554 -0.00002 0.00000 -0.00403 -0.00402 -1.57957 D76 1.57558 0.00002 0.00000 0.00398 0.00398 1.57956 D77 0.48292 0.00017 0.00000 -0.00294 -0.00308 0.47984 D78 1.96274 -0.00043 0.00000 -0.03483 -0.03479 1.92795 D79 -2.20386 -0.00038 0.00000 -0.03707 -0.03702 -2.24088 D80 -0.12093 -0.00025 0.00000 -0.03843 -0.03845 -0.15939 D81 -1.96274 0.00043 0.00000 0.03482 0.03478 -1.92796 D82 2.20386 0.00038 0.00000 0.03706 0.03701 2.24087 D83 0.12093 0.00025 0.00000 0.03842 0.03845 0.15938 D84 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00001 D85 1.77236 0.00001 0.00000 -0.00496 -0.00497 1.76739 D86 -1.98392 -0.00049 0.00000 -0.02157 -0.02158 -2.00550 D87 -1.77238 -0.00001 0.00000 0.00500 0.00501 -1.76737 D88 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D89 2.52684 -0.00050 0.00000 -0.01653 -0.01653 2.51030 D90 1.98397 0.00049 0.00000 0.02152 0.02153 2.00550 D91 -2.52691 0.00050 0.00000 0.01659 0.01659 -2.51032 D92 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D93 1.92362 -0.00006 0.00000 -0.01616 -0.01611 1.90751 D94 -0.07558 -0.00013 0.00000 -0.02400 -0.02400 -0.09959 D95 -2.69194 0.00041 0.00000 -0.00709 -0.00706 -2.69899 D96 -1.92361 0.00006 0.00000 0.01618 0.01612 -1.90749 D97 0.07558 0.00013 0.00000 0.02402 0.02403 0.09961 D98 2.69200 -0.00041 0.00000 0.00705 0.00701 2.69901 Item Value Threshold Converged? Maximum Force 0.001014 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043393 0.001800 NO RMS Displacement 0.008557 0.001200 NO Predicted change in Energy=-1.123091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726301 0.778997 1.439297 2 6 0 -0.726488 -0.779428 1.439009 3 6 0 -1.176798 -1.364847 0.116232 4 6 0 -2.119119 -0.703688 -0.656253 5 6 0 -2.118961 0.704364 -0.655986 6 6 0 -1.176484 1.365016 0.116743 7 1 0 -1.413198 1.141599 2.216673 8 1 0 0.256868 -1.184986 1.701068 9 1 0 -1.074953 -2.445005 0.021558 10 1 0 -2.684709 -1.243641 -1.413210 11 1 0 -2.684430 1.244732 -1.412737 12 1 0 -1.074388 2.445185 0.022475 13 1 0 0.257155 1.184226 1.701486 14 1 0 -1.413482 -1.142155 2.216242 15 6 0 2.426975 -0.000305 0.339037 16 6 0 0.739999 0.694520 -1.000780 17 6 0 0.739869 -0.694312 -1.001038 18 1 0 2.256783 -0.000500 1.424500 19 1 0 0.460864 1.345521 -1.812442 20 1 0 0.460613 -1.344958 -1.812943 21 1 0 3.504561 -0.000361 0.127798 22 8 0 1.820660 -1.148181 -0.248519 23 8 0 1.820865 1.147908 -0.248075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558425 0.000000 3 C 2.559202 1.515003 0.000000 4 C 2.920552 2.516998 1.386302 0.000000 5 C 2.516999 2.920552 2.401172 1.408052 0.000000 6 C 1.515002 2.559204 2.729864 2.401171 1.386302 7 H 1.098918 2.183273 3.278721 3.486705 2.990226 8 H 2.211870 1.095509 2.144634 3.381408 3.843164 9 H 3.539171 2.214665 1.089071 2.140536 3.386376 10 H 4.007895 3.490741 2.151204 1.088313 2.165221 11 H 3.490742 4.007894 3.379439 2.165222 1.088313 12 H 2.214664 3.539172 3.812562 3.386376 2.140537 13 H 1.095509 2.211874 3.326714 3.843154 3.381401 14 H 2.183274 1.098919 2.125006 2.990218 3.486693 15 C 3.429437 3.429476 3.859897 4.706626 4.706608 16 C 2.848008 3.205570 3.027015 3.201288 2.879693 17 C 3.205547 2.848030 2.317655 2.879719 3.201291 18 H 3.083281 3.083317 3.919501 4.896175 4.896161 19 H 3.507722 4.061668 3.707805 3.491754 2.898959 20 H 4.061652 3.507737 2.530460 2.898996 3.491772 21 H 4.497513 4.497554 4.876174 5.721466 5.721446 22 O 3.612443 3.077611 3.027333 3.985685 4.372478 23 O 3.077560 3.612463 3.928440 4.372470 3.985643 6 7 8 9 10 6 C 0.000000 7 H 2.125007 0.000000 8 H 3.326724 2.909977 0.000000 9 H 3.812562 4.218610 2.486393 0.000000 10 H 3.379436 4.525722 4.284278 2.468431 0.000000 11 H 2.151204 3.846984 4.924484 4.273380 2.488372 12 H 1.089071 2.574614 4.215217 4.890191 4.273378 13 H 2.144625 1.748518 2.369211 4.215209 4.924473 14 H 3.278715 2.283754 1.748516 2.574618 3.846978 15 C 3.859849 4.424522 2.822758 4.282622 5.544869 16 C 2.317613 3.897197 3.326551 3.767737 3.956664 17 C 3.026992 4.284850 2.788446 2.721067 3.492761 18 H 3.919462 3.924371 2.340760 4.363979 5.832353 19 H 2.530424 4.448310 4.334724 4.482229 4.093626 20 H 3.707794 5.092341 3.523546 2.633146 3.172238 21 H 4.876121 5.463682 3.798160 5.192255 6.498269 22 O 3.928416 4.666702 2.499538 3.184222 4.654457 23 O 3.027265 4.066226 3.418719 4.622498 5.232326 11 12 13 14 15 11 H 0.000000 12 H 2.468433 0.000000 13 H 4.284271 2.486384 0.000000 14 H 4.525707 4.218603 2.909991 0.000000 15 C 5.544844 4.282543 2.822676 4.424572 0.000000 16 C 3.492730 2.721007 2.788403 4.284867 2.263577 17 C 3.956667 3.767698 3.326493 3.897227 2.263575 18 H 5.832333 4.363915 2.340685 3.924420 1.098725 19 H 3.172191 2.633093 3.523522 5.092347 3.210250 20 H 4.093648 4.482206 4.334672 4.448335 3.210248 21 H 6.498239 5.192163 3.798076 5.463738 1.098094 22 O 5.232330 4.622448 3.418653 4.066295 1.424941 23 O 4.654407 3.184120 2.499460 4.666717 1.424943 16 17 18 19 20 16 C 0.000000 17 C 1.388832 0.000000 18 H 2.943751 2.943746 0.000000 19 H 1.077271 2.212948 3.938895 0.000000 20 H 2.212948 1.077272 3.938887 2.690479 0.000000 21 H 3.065836 3.065837 1.799551 3.852275 3.852277 22 O 2.264789 1.392980 2.075178 3.242445 2.082276 23 O 1.392981 2.264791 2.075180 2.082282 3.242449 21 22 23 21 H 0.000000 22 O 2.072347 0.000000 23 O 2.072349 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 -0.787416 0.779178 1.416221 2 6 0 -0.787457 -0.779247 1.416194 3 6 0 -1.194068 -1.364931 0.079454 4 6 0 -2.110591 -0.703990 -0.723650 5 6 0 -2.110565 0.704063 -0.723619 6 6 0 -1.194010 1.364933 0.079507 7 1 0 -1.499484 1.141847 2.170577 8 1 0 0.186806 -1.184668 1.710449 9 1 0 -1.089076 -2.445095 -0.011642 10 1 0 -2.650990 -1.244122 -1.498666 11 1 0 -2.650946 1.244250 -1.498610 12 1 0 -1.088970 2.445096 -0.011546 13 1 0 0.186872 1.184543 1.710471 14 1 0 -1.499553 -1.141907 2.170528 15 6 0 2.400334 -0.000015 0.420158 16 6 0 0.758170 0.694427 -0.974413 17 6 0 0.758170 -0.694405 -0.974437 18 1 0 2.194615 -0.000043 1.499452 19 1 0 0.505761 1.345265 -1.794908 20 1 0 0.505763 -1.345214 -1.794956 21 1 0 3.484271 -0.000006 0.244392 22 8 0 1.813726 -1.148046 -0.186780 23 8 0 1.813715 1.148042 -0.186724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093588 1.0139460 0.9497351 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 650.6374334723 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: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 2\exo\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000035 0.002110 -0.000013 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=164757679. 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) = -500.488665592 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 0.000000427 -0.000013901 0.000015514 2 6 0.000000604 0.000014439 0.000015322 3 6 -0.000352677 0.000045881 -0.000025956 4 6 0.000040936 -0.000064340 0.000006904 5 6 0.000039847 0.000064148 0.000006853 6 6 -0.000352713 -0.000045777 -0.000026154 7 1 -0.000023586 -0.000003070 -0.000048358 8 1 0.000009944 0.000089163 0.000076343 9 1 0.000034889 0.000006088 0.000011217 10 1 -0.000015918 -0.000007340 0.000024703 11 1 -0.000015801 0.000007218 0.000024593 12 1 0.000034279 -0.000006043 0.000011632 13 1 0.000009455 -0.000089530 0.000077243 14 1 -0.000023742 0.000003383 -0.000048338 15 6 0.000090517 0.000000135 -0.000598876 16 6 0.000282006 -0.000243860 0.000054106 17 6 0.000282966 0.000244127 0.000051709 18 1 -0.000194863 0.000000218 -0.000110974 19 1 -0.000050811 0.000006553 0.000045960 20 1 -0.000051695 -0.000006511 0.000046217 21 1 -0.000070247 0.000000025 -0.000028736 22 8 0.000162655 0.000156525 0.000210445 23 8 0.000163529 -0.000157531 0.000208629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598876 RMS 0.000132546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321608 RMS 0.000061774 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 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18874 0.22982 0.23903 0.25514 Eigenvalues --- 0.26024 0.27569 0.28223 0.29809 0.30385 Eigenvalues --- 0.30982 0.32066 0.33283 0.33971 0.35163 Eigenvalues --- 0.35183 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40705 0.40971 0.43202 Eigenvectors required to have negative eigenvalues: R16 R10 D91 D89 D98 1 -0.56345 -0.56328 0.17299 -0.17298 -0.14699 D95 R23 D85 D87 D34 1 0.14699 0.13291 0.11389 -0.11385 0.10520 RFO step: Lambda0=2.377822876D-06 Lambda=-7.93819805D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186049 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R2 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R3 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R4 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R5 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R6 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R7 2.07666 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R8 2.61973 -0.00006 0.00000 0.00042 0.00042 2.62016 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 4.37973 0.00024 0.00000 -0.00239 -0.00239 4.37734 R11 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R12 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R13 2.61973 -0.00006 0.00000 0.00043 0.00043 2.62016 R14 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R15 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R16 4.37965 0.00024 0.00000 -0.00237 -0.00237 4.37728 R17 4.42339 0.00003 0.00000 0.01162 0.01162 4.43502 R18 4.42325 0.00003 0.00000 0.01177 0.01177 4.43503 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 -0.00112 -0.00112 2.69163 R22 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R23 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R24 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R25 2.63235 -0.00001 0.00000 -0.00017 -0.00017 2.63218 R26 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R27 2.63235 -0.00001 0.00000 -0.00017 -0.00017 2.63218 A1 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96759 A2 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A3 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A4 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A5 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A6 1.84396 0.00003 0.00000 0.00037 0.00037 1.84432 A7 1.96775 0.00000 0.00000 -0.00017 -0.00016 1.96759 A8 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A9 1.90712 -0.00001 0.00000 0.00026 0.00027 1.90739 A10 1.90987 0.00000 0.00000 0.00060 0.00061 1.91048 A11 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A12 1.84395 0.00003 0.00000 0.00037 0.00037 1.84432 A13 2.09934 0.00002 0.00000 -0.00032 -0.00032 2.09902 A14 2.01679 -0.00001 0.00000 -0.00041 -0.00041 2.01639 A15 1.63414 -0.00006 0.00000 0.00084 0.00084 1.63498 A16 2.08076 -0.00001 0.00000 -0.00004 -0.00005 2.08071 A17 1.72696 0.00007 0.00000 0.00045 0.00045 1.72741 A18 1.73930 -0.00002 0.00000 0.00046 0.00046 1.73976 A19 2.06774 -0.00002 0.00000 -0.00022 -0.00022 2.06752 A20 2.09926 0.00001 0.00000 0.00009 0.00009 2.09934 A21 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A22 2.06774 -0.00002 0.00000 -0.00022 -0.00022 2.06752 A23 2.09016 0.00002 0.00000 0.00029 0.00029 2.09046 A24 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A25 2.09934 0.00002 0.00000 -0.00033 -0.00033 2.09901 A26 2.01679 -0.00001 0.00000 -0.00041 -0.00041 2.01639 A27 1.63415 -0.00006 0.00000 0.00084 0.00084 1.63499 A28 2.08076 -0.00001 0.00000 -0.00005 -0.00005 2.08071 A29 1.72697 0.00007 0.00000 0.00045 0.00045 1.72742 A30 1.73927 -0.00002 0.00000 0.00047 0.00047 1.73975 A31 2.15475 0.00002 0.00000 0.00109 0.00108 2.15583 A32 2.15480 0.00002 0.00000 0.00103 0.00102 2.15582 A33 1.91990 0.00011 0.00000 0.00079 0.00079 1.92068 A34 1.91910 -0.00013 0.00000 -0.00111 -0.00111 1.91799 A35 1.91910 -0.00013 0.00000 -0.00111 -0.00111 1.91799 A36 1.91579 -0.00001 0.00000 0.00038 0.00038 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 1.86431 -0.00002 0.00000 -0.00005 -0.00005 1.86426 A40 1.54500 -0.00007 0.00000 -0.00032 -0.00032 1.54468 A41 1.86181 0.00011 0.00000 0.00301 0.00301 1.86482 A42 2.21948 0.00003 0.00000 -0.00102 -0.00102 2.21847 A43 1.90250 -0.00002 0.00000 -0.00026 -0.00026 1.90224 A44 1.99489 -0.00001 0.00000 -0.00016 -0.00016 1.99473 A45 1.86430 -0.00002 0.00000 -0.00005 -0.00005 1.86425 A46 1.54500 -0.00007 0.00000 -0.00032 -0.00032 1.54468 A47 1.86184 0.00011 0.00000 0.00299 0.00298 1.86483 A48 2.21948 0.00003 0.00000 -0.00101 -0.00101 2.21847 A49 1.90250 -0.00002 0.00000 -0.00026 -0.00026 1.90224 A50 1.99488 -0.00001 0.00000 -0.00015 -0.00015 1.99473 A51 1.06128 -0.00005 0.00000 -0.00404 -0.00403 1.05725 A52 1.82261 0.00011 0.00000 0.00107 0.00106 1.82367 A53 1.82260 0.00011 0.00000 0.00108 0.00107 1.82367 A54 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86546 A55 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86546 D1 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D2 2.15941 -0.00001 0.00000 0.00002 0.00002 2.15943 D3 -2.08971 0.00001 0.00000 0.00016 0.00016 -2.08955 D4 2.08973 -0.00001 0.00000 -0.00021 -0.00021 2.08952 D5 -2.03406 -0.00002 0.00000 -0.00017 -0.00017 -2.03422 D6 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D7 -2.15938 0.00001 0.00000 -0.00008 -0.00008 -2.15946 D8 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D9 2.03409 0.00002 0.00000 0.00010 0.00010 2.03419 D10 0.56716 0.00000 0.00000 0.00131 0.00131 0.56847 D11 -3.01200 0.00001 0.00000 -0.00056 -0.00056 -3.01257 D12 -1.22291 -0.00005 0.00000 0.00032 0.00032 -1.22259 D13 -1.53823 0.00002 0.00000 0.00122 0.00122 -1.53701 D14 1.16579 0.00002 0.00000 -0.00065 -0.00065 1.16514 D15 2.95488 -0.00003 0.00000 0.00024 0.00024 2.95511 D16 2.74852 -0.00001 0.00000 0.00059 0.00058 2.74910 D17 -0.83065 -0.00001 0.00000 -0.00128 -0.00129 -0.83194 D18 0.95844 -0.00006 0.00000 -0.00040 -0.00040 0.95804 D19 0.41228 0.00004 0.00000 0.00505 0.00505 0.41733 D20 -1.77941 0.00005 0.00000 0.00540 0.00540 -1.77401 D21 2.48431 0.00004 0.00000 0.00515 0.00515 2.48946 D22 -0.56718 0.00000 0.00000 -0.00127 -0.00127 -0.56845 D23 3.01199 -0.00001 0.00000 0.00058 0.00058 3.01258 D24 1.22288 0.00005 0.00000 -0.00029 -0.00029 1.22259 D25 -2.74853 0.00001 0.00000 -0.00055 -0.00054 -2.74907 D26 0.83064 0.00001 0.00000 0.00131 0.00131 0.83195 D27 -0.95848 0.00006 0.00000 0.00044 0.00044 -0.95803 D28 1.53822 -0.00002 0.00000 -0.00118 -0.00118 1.53704 D29 -1.16580 -0.00002 0.00000 0.00067 0.00067 -1.16512 D30 -2.95491 0.00003 0.00000 -0.00020 -0.00019 -2.95511 D31 -0.41228 -0.00004 0.00000 -0.00502 -0.00502 -0.41730 D32 1.77941 -0.00005 0.00000 -0.00537 -0.00538 1.77404 D33 -2.48431 -0.00004 0.00000 -0.00513 -0.00513 -2.48944 D34 0.59879 -0.00001 0.00000 0.00134 0.00135 0.60014 D35 -2.78647 0.00000 0.00000 0.00213 0.00213 -2.78434 D36 -2.99621 0.00000 0.00000 -0.00067 -0.00067 -2.99688 D37 -0.09828 0.00001 0.00000 0.00012 0.00012 -0.09817 D38 -1.13892 0.00002 0.00000 0.00015 0.00015 -1.13877 D39 1.75900 0.00003 0.00000 0.00094 0.00094 1.75994 D40 -1.13310 -0.00002 0.00000 0.00013 0.00013 -1.13297 D41 2.90603 -0.00002 0.00000 0.00133 0.00133 2.90736 D42 0.89962 0.00000 0.00000 0.00126 0.00126 0.90088 D43 0.98631 0.00000 0.00000 0.00006 0.00006 0.98637 D44 -1.25775 0.00000 0.00000 0.00127 0.00127 -1.25648 D45 3.01902 0.00002 0.00000 0.00120 0.00120 3.02022 D46 3.11340 0.00001 0.00000 0.00029 0.00029 3.11368 D47 0.86934 0.00001 0.00000 0.00149 0.00149 0.87083 D48 -1.13707 0.00003 0.00000 0.00142 0.00142 -1.13565 D49 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D50 2.89923 0.00001 0.00000 0.00075 0.00075 2.89998 D51 -2.89922 -0.00001 0.00000 -0.00076 -0.00076 -2.89998 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -0.59880 0.00001 0.00000 -0.00135 -0.00135 -0.60015 D54 2.99620 0.00000 0.00000 0.00068 0.00068 2.99688 D55 1.13894 -0.00002 0.00000 -0.00015 -0.00015 1.13878 D56 2.78647 0.00000 0.00000 -0.00214 -0.00214 2.78433 D57 0.09828 -0.00001 0.00000 -0.00010 -0.00011 0.09817 D58 -1.75898 -0.00003 0.00000 -0.00094 -0.00094 -1.75992 D59 1.13307 0.00002 0.00000 -0.00011 -0.00011 1.13296 D60 -2.90605 0.00002 0.00000 -0.00132 -0.00132 -2.90737 D61 -0.89964 0.00000 0.00000 -0.00125 -0.00125 -0.90089 D62 -0.98634 0.00000 0.00000 -0.00004 -0.00004 -0.98638 D63 1.25773 0.00000 0.00000 -0.00125 -0.00125 1.25648 D64 -3.01905 -0.00002 0.00000 -0.00118 -0.00118 -3.02023 D65 -3.11342 -0.00001 0.00000 -0.00026 -0.00026 -3.11369 D66 -0.86936 -0.00001 0.00000 -0.00147 -0.00147 -0.87083 D67 1.13705 -0.00003 0.00000 -0.00140 -0.00141 1.13565 D68 0.44627 0.00004 0.00000 0.00509 0.00509 0.45137 D69 -1.27605 -0.00002 0.00000 0.00511 0.00511 -1.27093 D70 -0.44627 -0.00004 0.00000 -0.00510 -0.00510 -0.45138 D71 1.27607 0.00002 0.00000 -0.00514 -0.00514 1.27093 D72 -2.59174 -0.00001 0.00000 -0.00194 -0.00194 -2.59368 D73 2.59173 0.00001 0.00000 0.00194 0.00194 2.59367 D74 -0.47986 -0.00003 0.00000 -0.00168 -0.00168 -0.48153 D75 -1.57957 -0.00002 0.00000 0.00220 0.00219 -1.57738 D76 1.57956 0.00002 0.00000 -0.00220 -0.00220 1.57736 D77 0.47984 0.00003 0.00000 0.00168 0.00168 0.48152 D78 1.92795 -0.00007 0.00000 -0.00088 -0.00088 1.92707 D79 -2.24088 -0.00002 0.00000 -0.00037 -0.00037 -2.24126 D80 -0.15939 0.00006 0.00000 0.00069 0.00069 -0.15870 D81 -1.92796 0.00007 0.00000 0.00089 0.00089 -1.92707 D82 2.24087 0.00002 0.00000 0.00038 0.00038 2.24125 D83 0.15938 -0.00006 0.00000 -0.00068 -0.00068 0.15870 D84 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D85 1.76739 -0.00010 0.00000 -0.00094 -0.00094 1.76644 D86 -2.00550 -0.00011 0.00000 -0.00334 -0.00334 -2.00884 D87 -1.76737 0.00010 0.00000 0.00092 0.00092 -1.76645 D88 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D89 2.51030 -0.00001 0.00000 -0.00241 -0.00241 2.50789 D90 2.00550 0.00011 0.00000 0.00334 0.00334 2.00884 D91 -2.51032 0.00001 0.00000 0.00241 0.00241 -2.50791 D92 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D93 1.90751 0.00008 0.00000 0.00185 0.00185 1.90936 D94 -0.09959 0.00005 0.00000 0.00047 0.00047 -0.09911 D95 -2.69899 0.00004 0.00000 0.00289 0.00289 -2.69610 D96 -1.90749 -0.00008 0.00000 -0.00186 -0.00186 -1.90935 D97 0.09961 -0.00005 0.00000 -0.00049 -0.00049 0.09912 D98 2.69901 -0.00004 0.00000 -0.00289 -0.00289 2.69612 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009836 0.001800 NO RMS Displacement 0.001860 0.001200 NO Predicted change in Energy=-2.780106D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728411 0.778889 1.440189 2 6 0 -0.728574 -0.779305 1.439895 3 6 0 -1.176638 -1.364550 0.116117 4 6 0 -2.118875 -0.703556 -0.657014 5 6 0 -2.118721 0.704233 -0.656752 6 6 0 -1.176334 1.364728 0.116625 7 1 0 -1.416746 1.141741 2.216120 8 1 0 0.254651 -1.184019 1.703804 9 1 0 -1.075032 -2.444791 0.022067 10 1 0 -2.684588 -1.243786 -1.413666 11 1 0 -2.684313 1.244869 -1.413203 12 1 0 -1.074489 2.444981 0.022981 13 1 0 0.254893 1.183298 1.704267 14 1 0 -1.416970 -1.142307 2.215701 15 6 0 2.430303 -0.000319 0.336103 16 6 0 0.740121 0.694700 -0.998622 17 6 0 0.739985 -0.694490 -0.998889 18 1 0 2.261574 -0.000514 1.421719 19 1 0 0.460731 1.344840 -1.810902 20 1 0 0.460459 -1.344268 -1.811413 21 1 0 3.507350 -0.000383 0.122593 22 8 0 1.822651 -1.147997 -0.249015 23 8 0 1.822873 1.147705 -0.248569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558194 0.000000 3 C 2.558985 1.515144 0.000000 4 C 2.920496 2.517082 1.386527 0.000000 5 C 2.517080 2.920500 2.400981 1.407790 0.000000 6 C 1.515145 2.558986 2.729279 2.400980 1.386527 7 H 1.098879 2.183237 3.278591 3.486117 2.989577 8 H 2.211088 1.095524 2.145211 3.382002 3.843256 9 H 3.538831 2.214523 1.089077 2.140714 3.386212 10 H 4.007784 3.490637 2.151449 1.088302 2.165157 11 H 3.490635 4.007788 3.379493 2.165157 1.088301 12 H 2.214523 3.538831 3.812039 3.386211 2.140715 13 H 1.095523 2.211088 3.326114 3.843260 3.382005 14 H 2.183238 1.098879 2.124948 2.989593 3.486137 15 C 3.435643 3.435648 3.862583 4.709124 4.709116 16 C 2.848065 3.205638 3.026073 3.200887 2.879226 17 C 3.205641 2.848074 2.316390 2.879244 3.200888 18 H 3.089954 3.089955 3.922562 4.899361 4.899356 19 H 3.507699 4.061295 3.706100 3.490237 2.897587 20 H 4.061295 3.507703 2.529006 2.897605 3.490239 21 H 4.503887 4.503893 4.878601 5.723343 5.723333 22 O 3.615829 3.081736 3.029183 3.987433 4.373947 23 O 3.081717 3.615821 3.929566 4.373943 3.987411 6 7 8 9 10 6 C 0.000000 7 H 2.124947 0.000000 8 H 3.326104 2.909501 0.000000 9 H 3.812039 4.218275 2.487135 0.000000 10 H 3.379492 4.524766 4.285011 2.468687 0.000000 11 H 2.151451 3.845692 4.924707 4.273567 2.488655 12 H 1.089077 2.573991 4.214430 4.889772 4.273567 13 H 2.145212 1.748742 2.367317 4.214443 4.924712 14 H 3.278605 2.284048 1.748741 2.573988 3.845707 15 C 3.862558 4.431540 2.829349 4.285024 5.547072 16 C 2.316358 3.896984 3.326916 3.767358 3.957097 17 C 3.026059 4.284801 2.789219 2.720329 3.493060 18 H 3.922546 3.932665 2.346911 4.366514 5.835208 19 H 2.528980 4.447817 4.334831 4.481032 4.092898 20 H 3.706087 5.091675 3.524882 2.632590 3.171690 21 H 4.878572 5.471199 3.805427 5.194561 6.499711 22 O 3.929554 4.670491 2.504681 3.186177 4.656263 23 O 3.029144 4.070609 3.421698 4.623540 5.233917 11 12 13 14 15 11 H 0.000000 12 H 2.468689 0.000000 13 H 4.285014 2.487132 0.000000 14 H 4.524789 4.218288 2.909490 0.000000 15 C 5.547059 4.284986 2.829351 4.431539 0.000000 16 C 3.493037 2.720288 2.789226 4.284799 2.263020 17 C 3.957093 3.767336 3.326929 3.896997 2.263019 18 H 5.835200 4.366490 2.346915 3.932655 1.098650 19 H 3.171665 2.632554 3.524894 5.091679 3.209097 20 H 4.092895 4.481013 4.334842 4.447828 3.209098 21 H 6.499693 5.194515 3.805426 5.471199 1.098006 22 O 5.233915 4.623516 3.421712 4.070626 1.424349 23 O 4.656237 3.186123 2.504675 4.670478 1.424349 16 17 18 19 20 16 C 0.000000 17 C 1.389190 0.000000 18 H 2.942141 2.942139 0.000000 19 H 1.077284 2.212740 3.937367 0.000000 20 H 2.212743 1.077284 3.937364 2.689108 0.000000 21 H 3.065587 3.065586 1.799914 3.850964 3.850968 22 O 2.264799 1.392891 2.073819 3.241690 2.082109 23 O 1.392891 2.264798 2.073820 2.082110 3.241695 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 -0.790823 0.779086 1.416512 2 6 0 -0.790828 -0.779108 1.416501 3 6 0 -1.194297 -1.364640 0.078583 4 6 0 -2.110202 -0.703882 -0.725763 5 6 0 -2.110189 0.703908 -0.725756 6 6 0 -1.194268 1.364639 0.078594 7 1 0 -1.504766 1.142010 2.168911 8 1 0 0.183055 -1.183675 1.713234 9 1 0 -1.089498 -2.444887 -0.011814 10 1 0 -2.650232 -1.244306 -1.500818 11 1 0 -2.650208 1.244349 -1.500807 12 1 0 -1.089449 2.444885 -0.011790 13 1 0 0.183058 1.183642 1.713265 14 1 0 -1.504761 -1.142038 2.168909 15 6 0 2.403136 -0.000005 0.418870 16 6 0 0.758490 0.694600 -0.971785 17 6 0 0.758495 -0.694591 -0.971799 18 1 0 2.198180 -0.000020 1.498233 19 1 0 0.506371 1.344564 -1.793079 20 1 0 0.506371 -1.344544 -1.793100 21 1 0 3.486724 0.000000 0.241514 22 8 0 1.815509 -1.147852 -0.186038 23 8 0 1.815499 1.147851 -0.186011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100660 1.0129571 0.9488533 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 650.5603017269 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: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 2\exo\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000344 -0.000003 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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=0.26D-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 0.000006201 0.000002311 -0.000035810 2 6 0.000006532 -0.000002327 -0.000035747 3 6 -0.000103816 0.000010239 0.000023139 4 6 0.000033178 -0.000052858 0.000004825 5 6 0.000032946 0.000052685 0.000004912 6 6 -0.000103898 -0.000010198 0.000023229 7 1 -0.000012026 0.000000347 -0.000006346 8 1 -0.000003441 0.000010217 0.000046768 9 1 0.000028363 0.000005848 -0.000014176 10 1 -0.000004860 -0.000004414 0.000008073 11 1 -0.000004850 0.000004412 0.000008050 12 1 0.000028176 -0.000005803 -0.000014016 13 1 -0.000003313 -0.000010263 0.000046803 14 1 -0.000012089 -0.000000283 -0.000006368 15 6 0.000095523 0.000000052 -0.000002951 16 6 0.000053750 -0.000130853 -0.000034343 17 6 0.000054222 0.000130874 -0.000034498 18 1 -0.000016635 0.000000131 0.000010692 19 1 -0.000023019 0.000017817 0.000031723 20 1 -0.000023370 -0.000017798 0.000031775 21 1 -0.000003093 0.000000026 -0.000014762 22 8 -0.000012705 -0.000070097 -0.000020375 23 8 -0.000011776 0.000069935 -0.000020597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130874 RMS 0.000039461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049824 RMS 0.000012900 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 --- 0.02905 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 0.09331 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16190 Eigenvalues --- 0.16905 0.18891 0.23026 0.23903 0.25515 Eigenvalues --- 0.26022 0.27565 0.28223 0.29801 0.30385 Eigenvalues --- 0.30981 0.32063 0.33287 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40705 0.40978 0.43196 Eigenvectors required to have negative eigenvalues: R16 R10 D91 D89 D98 1 -0.56677 -0.56659 0.16925 -0.16921 -0.14593 D95 R23 D85 D87 D34 1 0.14589 0.13202 0.11791 -0.11778 0.10463 RFO step: Lambda0=2.264144649D-07 Lambda=-9.81656530D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115375 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R2 2.86321 -0.00001 0.00000 -0.00006 -0.00006 2.86315 R3 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R4 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R5 2.86321 -0.00001 0.00000 -0.00006 -0.00006 2.86315 R6 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R7 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R8 2.62016 -0.00004 0.00000 0.00018 0.00018 2.62034 R9 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R10 4.37734 0.00004 0.00000 -0.00174 -0.00174 4.37560 R11 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R12 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05659 R13 2.62016 -0.00004 0.00000 0.00018 0.00018 2.62033 R14 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R15 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R16 4.37728 0.00004 0.00000 -0.00161 -0.00161 4.37567 R17 4.43502 0.00001 0.00000 0.00850 0.00850 4.44352 R18 4.43503 0.00001 0.00000 0.00851 0.00851 4.44354 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 0.00033 0.00033 2.69196 R22 2.69163 0.00003 0.00000 0.00034 0.00033 2.69197 R23 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R24 2.03577 -0.00001 0.00000 -0.00003 -0.00003 2.03575 R25 2.63218 0.00002 0.00000 0.00005 0.00005 2.63223 R26 2.03577 -0.00001 0.00000 -0.00002 -0.00002 2.03575 R27 2.63218 0.00002 0.00000 0.00005 0.00005 2.63224 A1 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96753 A2 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90727 A3 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94889 A4 1.87965 -0.00001 0.00000 -0.00025 -0.00025 1.87941 A5 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A6 1.84432 0.00000 0.00000 -0.00008 -0.00007 1.84425 A7 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96753 A8 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94889 A9 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90727 A10 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A11 1.87966 -0.00001 0.00000 -0.00025 -0.00025 1.87940 A12 1.84432 0.00000 0.00000 -0.00007 -0.00007 1.84425 A13 2.09902 0.00000 0.00000 -0.00034 -0.00034 2.09868 A14 2.01639 0.00000 0.00000 0.00003 0.00003 2.01641 A15 1.63498 0.00000 0.00000 0.00093 0.00093 1.63590 A16 2.08071 0.00000 0.00000 0.00014 0.00014 2.08086 A17 1.72741 0.00000 0.00000 -0.00004 -0.00004 1.72738 A18 1.73976 -0.00001 0.00000 -0.00050 -0.00050 1.73926 A19 2.06752 0.00000 0.00000 -0.00012 -0.00012 2.06740 A20 2.09934 0.00000 0.00000 0.00004 0.00004 2.09939 A21 2.09045 0.00001 0.00000 0.00009 0.00009 2.09054 A22 2.06752 0.00000 0.00000 -0.00011 -0.00011 2.06740 A23 2.09046 0.00001 0.00000 0.00009 0.00009 2.09054 A24 2.09935 0.00000 0.00000 0.00004 0.00004 2.09939 A25 2.09901 0.00000 0.00000 -0.00033 -0.00033 2.09868 A26 2.01639 0.00000 0.00000 0.00003 0.00003 2.01642 A27 1.63499 0.00000 0.00000 0.00090 0.00090 1.63589 A28 2.08071 0.00000 0.00000 0.00014 0.00014 2.08086 A29 1.72742 0.00000 0.00000 -0.00006 -0.00006 1.72736 A30 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A31 2.15583 0.00001 0.00000 0.00002 0.00002 2.15585 A32 2.15582 0.00001 0.00000 0.00002 0.00002 2.15584 A33 1.92068 0.00002 0.00000 0.00022 0.00022 1.92090 A34 1.91799 -0.00001 0.00000 -0.00009 -0.00009 1.91790 A35 1.91799 -0.00001 0.00000 -0.00009 -0.00009 1.91790 A36 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A37 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A38 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A39 1.86426 0.00000 0.00000 0.00004 0.00004 1.86431 A40 1.54468 -0.00002 0.00000 -0.00053 -0.00053 1.54416 A41 1.86482 0.00000 0.00000 0.00074 0.00074 1.86555 A42 2.21847 0.00001 0.00000 -0.00001 -0.00001 2.21846 A43 1.90224 0.00002 0.00000 0.00010 0.00010 1.90233 A44 1.99473 -0.00002 0.00000 -0.00020 -0.00020 1.99453 A45 1.86425 0.00000 0.00000 0.00007 0.00007 1.86432 A46 1.54468 -0.00002 0.00000 -0.00050 -0.00050 1.54418 A47 1.86483 0.00000 0.00000 0.00073 0.00073 1.86556 A48 2.21847 0.00001 0.00000 -0.00003 -0.00003 2.21844 A49 1.90224 0.00002 0.00000 0.00009 0.00009 1.90233 A50 1.99473 -0.00002 0.00000 -0.00021 -0.00021 1.99452 A51 1.05725 -0.00001 0.00000 -0.00239 -0.00239 1.05486 A52 1.82367 0.00001 0.00000 -0.00013 -0.00013 1.82354 A53 1.82367 0.00001 0.00000 -0.00013 -0.00013 1.82354 A54 1.86546 -0.00001 0.00000 0.00001 0.00001 1.86546 A55 1.86546 -0.00001 0.00000 0.00000 0.00000 1.86546 D1 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 D2 2.15943 0.00001 0.00000 0.00070 0.00070 2.16013 D3 -2.08955 0.00001 0.00000 0.00046 0.00046 -2.08909 D4 2.08952 -0.00001 0.00000 -0.00040 -0.00040 2.08912 D5 -2.03422 0.00000 0.00000 0.00027 0.00027 -2.03395 D6 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D7 -2.15946 -0.00001 0.00000 -0.00065 -0.00065 -2.16011 D8 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D9 2.03419 0.00000 0.00000 -0.00022 -0.00022 2.03397 D10 0.56847 0.00000 0.00000 0.00089 0.00089 0.56936 D11 -3.01257 0.00001 0.00000 0.00057 0.00057 -3.01200 D12 -1.22259 0.00000 0.00000 0.00048 0.00048 -1.22211 D13 -1.53701 0.00000 0.00000 0.00123 0.00123 -1.53578 D14 1.16514 0.00001 0.00000 0.00091 0.00091 1.16605 D15 2.95511 0.00000 0.00000 0.00082 0.00082 2.95594 D16 2.74910 0.00000 0.00000 0.00113 0.00113 2.75023 D17 -0.83194 0.00001 0.00000 0.00081 0.00081 -0.83112 D18 0.95804 0.00000 0.00000 0.00072 0.00072 0.95876 D19 0.41733 0.00001 0.00000 0.00357 0.00357 0.42090 D20 -1.77401 0.00001 0.00000 0.00329 0.00329 -1.77072 D21 2.48946 0.00001 0.00000 0.00332 0.00332 2.49278 D22 -0.56845 0.00000 0.00000 -0.00093 -0.00093 -0.56938 D23 3.01258 -0.00001 0.00000 -0.00057 -0.00057 3.01201 D24 1.22259 0.00000 0.00000 -0.00048 -0.00048 1.22211 D25 -2.74907 0.00000 0.00000 -0.00118 -0.00118 -2.75026 D26 0.83195 -0.00001 0.00000 -0.00082 -0.00082 0.83113 D27 -0.95803 0.00000 0.00000 -0.00073 -0.00073 -0.95876 D28 1.53704 0.00000 0.00000 -0.00128 -0.00128 1.53576 D29 -1.16512 -0.00001 0.00000 -0.00092 -0.00092 -1.16604 D30 -2.95511 0.00000 0.00000 -0.00083 -0.00083 -2.95593 D31 -0.41730 -0.00001 0.00000 -0.00362 -0.00362 -0.42092 D32 1.77404 -0.00001 0.00000 -0.00333 -0.00333 1.77071 D33 -2.48944 -0.00001 0.00000 -0.00336 -0.00336 -2.49280 D34 0.60014 0.00000 0.00000 0.00097 0.00097 0.60110 D35 -2.78434 0.00000 0.00000 0.00103 0.00103 -2.78331 D36 -2.99688 0.00001 0.00000 0.00055 0.00055 -2.99632 D37 -0.09817 0.00001 0.00000 0.00062 0.00062 -0.09755 D38 -1.13877 0.00000 0.00000 -0.00002 -0.00002 -1.13879 D39 1.75994 0.00000 0.00000 0.00004 0.00004 1.75998 D40 -1.13297 0.00000 0.00000 0.00029 0.00029 -1.13268 D41 2.90736 -0.00001 0.00000 0.00048 0.00048 2.90784 D42 0.90088 0.00002 0.00000 0.00078 0.00078 0.90166 D43 0.98637 0.00000 0.00000 0.00014 0.00014 0.98651 D44 -1.25648 0.00000 0.00000 0.00033 0.00033 -1.25615 D45 3.02022 0.00002 0.00000 0.00063 0.00063 3.02085 D46 3.11368 0.00000 0.00000 0.00013 0.00013 3.11381 D47 0.87083 -0.00001 0.00000 0.00032 0.00033 0.87115 D48 -1.13565 0.00002 0.00000 0.00062 0.00062 -1.13503 D49 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D50 2.89998 0.00000 0.00000 0.00006 0.00006 2.90003 D51 -2.89998 0.00000 0.00000 -0.00007 -0.00007 -2.90005 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -0.60015 0.00000 0.00000 -0.00093 -0.00093 -0.60108 D54 2.99688 -0.00001 0.00000 -0.00057 -0.00057 2.99631 D55 1.13878 0.00000 0.00000 0.00001 0.00001 1.13879 D56 2.78433 0.00000 0.00000 -0.00101 -0.00101 2.78332 D57 0.09817 -0.00001 0.00000 -0.00064 -0.00064 0.09753 D58 -1.75992 0.00000 0.00000 -0.00007 -0.00007 -1.75999 D59 1.13296 0.00000 0.00000 -0.00027 -0.00027 1.13269 D60 -2.90737 0.00001 0.00000 -0.00047 -0.00047 -2.90784 D61 -0.90089 -0.00002 0.00000 -0.00077 -0.00077 -0.90166 D62 -0.98638 0.00000 0.00000 -0.00012 -0.00013 -0.98650 D63 1.25648 0.00000 0.00000 -0.00032 -0.00032 1.25616 D64 -3.02023 -0.00002 0.00000 -0.00062 -0.00062 -3.02085 D65 -3.11369 0.00000 0.00000 -0.00012 -0.00012 -3.11380 D66 -0.87083 0.00001 0.00000 -0.00031 -0.00031 -0.87114 D67 1.13565 -0.00002 0.00000 -0.00061 -0.00061 1.13504 D68 0.45137 0.00001 0.00000 0.00363 0.00363 0.45500 D69 -1.27093 0.00001 0.00000 0.00413 0.00413 -1.26680 D70 -0.45138 -0.00001 0.00000 -0.00361 -0.00361 -0.45499 D71 1.27093 -0.00001 0.00000 -0.00411 -0.00411 1.26682 D72 -2.59368 0.00000 0.00000 -0.00127 -0.00127 -2.59495 D73 2.59367 0.00000 0.00000 0.00127 0.00127 2.59494 D74 -0.48153 0.00001 0.00000 -0.00121 -0.00121 -0.48274 D75 -1.57738 0.00001 0.00000 0.00133 0.00133 -1.57605 D76 1.57736 -0.00001 0.00000 -0.00132 -0.00132 1.57604 D77 0.48152 -0.00001 0.00000 0.00122 0.00122 0.48274 D78 1.92707 -0.00002 0.00000 0.00085 0.00085 1.92792 D79 -2.24126 0.00000 0.00000 0.00105 0.00105 -2.24021 D80 -0.15870 0.00000 0.00000 0.00101 0.00101 -0.15769 D81 -1.92707 0.00002 0.00000 -0.00086 -0.00086 -1.92793 D82 2.24125 0.00000 0.00000 -0.00105 -0.00105 2.24020 D83 0.15870 0.00000 0.00000 -0.00102 -0.00101 0.15768 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 1.76644 -0.00002 0.00000 -0.00062 -0.00062 1.76582 D86 -2.00884 -0.00001 0.00000 -0.00094 -0.00094 -2.00978 D87 -1.76645 0.00002 0.00000 0.00067 0.00067 -1.76579 D88 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D89 2.50789 0.00001 0.00000 -0.00027 -0.00027 2.50762 D90 2.00884 0.00001 0.00000 0.00093 0.00093 2.00977 D91 -2.50791 -0.00001 0.00000 0.00031 0.00031 -2.50759 D92 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D93 1.90936 0.00001 0.00000 0.00112 0.00112 1.91048 D94 -0.09911 0.00000 0.00000 0.00063 0.00063 -0.09848 D95 -2.69610 -0.00002 0.00000 0.00080 0.00080 -2.69531 D96 -1.90935 -0.00001 0.00000 -0.00113 -0.00113 -1.91048 D97 0.09912 0.00000 0.00000 -0.00062 -0.00062 0.09850 D98 2.69612 0.00002 0.00000 -0.00084 -0.00084 2.69528 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006422 0.001800 NO RMS Displacement 0.001154 0.001200 YES Predicted change in Energy=-3.776181D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729497 0.778878 1.440732 2 6 0 -0.729656 -0.779280 1.440435 3 6 0 -1.176189 -1.364430 0.116131 4 6 0 -2.118430 -0.703542 -0.657258 5 6 0 -2.118286 0.704214 -0.656991 6 6 0 -1.175924 1.364622 0.116658 7 1 0 -1.419079 1.141616 2.215627 8 1 0 0.253153 -1.183852 1.706165 9 1 0 -1.073988 -2.444590 0.021905 10 1 0 -2.684025 -1.243854 -1.413935 11 1 0 -2.683770 1.244928 -1.413464 12 1 0 -1.073496 2.444796 0.022833 13 1 0 0.253398 1.183149 1.706607 14 1 0 -1.419321 -1.142173 2.215183 15 6 0 2.431850 -0.000331 0.334758 16 6 0 0.739892 0.694709 -0.997986 17 6 0 0.739737 -0.694508 -0.998245 18 1 0 2.264952 -0.000518 1.420667 19 1 0 0.460041 1.344833 -1.810104 20 1 0 0.459771 -1.344255 -1.810626 21 1 0 3.508482 -0.000402 0.119195 22 8 0 1.823022 -1.148149 -0.249293 23 8 0 1.823264 1.147838 -0.248858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558158 0.000000 3 C 2.558880 1.515114 0.000000 4 C 2.920320 2.516892 1.386623 0.000000 5 C 2.516893 2.920316 2.400948 1.407756 0.000000 6 C 1.515112 2.558878 2.729051 2.400950 1.386620 7 H 1.098892 2.183132 3.278283 3.485279 2.988670 8 H 2.210965 1.095539 2.145655 3.382436 3.843569 9 H 3.538714 2.214509 1.089069 2.140881 3.386212 10 H 4.007586 3.490388 2.151560 1.088299 2.165177 11 H 3.490389 4.007582 3.379528 2.165177 1.088299 12 H 2.214510 3.538713 3.811751 3.386213 2.140881 13 H 1.095540 2.210966 3.326182 3.843570 3.382434 14 H 2.183132 1.098892 2.124742 2.988657 3.485266 15 C 3.438671 3.438663 3.863484 4.709952 4.709956 16 C 2.848427 3.205950 3.025339 3.200188 2.878463 17 C 3.205952 2.848415 2.315470 2.878450 3.200184 18 H 3.094283 3.094275 3.924732 4.901638 4.901641 19 H 3.507597 4.061187 3.705095 3.489040 2.896176 20 H 4.061205 3.507610 2.527680 2.896185 3.489052 21 H 4.507129 4.507122 4.879214 5.723585 5.723589 22 O 3.617316 3.083410 3.029122 3.987375 4.373943 23 O 3.083413 3.617305 3.929558 4.373940 3.987379 6 7 8 9 10 6 C 0.000000 7 H 2.124742 0.000000 8 H 3.326186 2.909246 0.000000 9 H 3.811754 4.218102 2.487468 0.000000 10 H 3.379530 4.523746 4.285515 2.468932 0.000000 11 H 2.151557 3.844531 4.925096 4.273667 2.488782 12 H 1.089069 2.574112 4.214344 4.889386 4.273668 13 H 2.145655 1.748715 2.367001 4.214340 4.925096 14 H 3.278272 2.283788 1.748716 2.574105 3.844517 15 C 3.863508 4.435241 2.833407 4.285228 5.547652 16 C 2.315505 3.897203 3.328414 3.766369 3.956544 17 C 3.025357 4.284952 2.791067 2.719024 3.492381 18 H 3.924752 3.938085 2.351409 4.367899 5.837227 19 H 2.527684 4.447347 4.336034 4.479869 4.091869 20 H 3.705123 5.091203 3.526505 2.630840 3.170315 21 H 4.879238 5.475408 3.810013 5.194473 6.499523 22 O 3.929582 4.672266 2.507904 3.185432 4.656074 23 O 3.029146 4.072654 3.424054 4.623086 5.233856 11 12 13 14 15 11 H 0.000000 12 H 2.468929 0.000000 13 H 4.285512 2.487468 0.000000 14 H 4.523733 4.218096 2.909254 0.000000 15 C 5.547658 4.285252 2.833416 4.435236 0.000000 16 C 3.492395 2.719053 2.791070 4.284949 2.263185 17 C 3.956542 3.766383 3.328415 3.897186 2.263189 18 H 5.837232 4.367921 2.351420 3.938083 1.098660 19 H 3.170308 2.630839 3.526485 5.091182 3.209038 20 H 4.091877 4.479887 4.336045 4.447354 3.209034 21 H 6.499529 5.194498 3.810019 5.475405 1.098001 22 O 5.233860 4.623107 3.424064 4.072649 1.424525 23 O 4.656081 3.185457 2.507902 4.672259 1.424527 16 17 18 19 20 16 C 0.000000 17 C 1.389217 0.000000 18 H 2.942623 2.942625 0.000000 19 H 1.077271 2.212748 3.937708 0.000000 20 H 2.212742 1.077272 3.937710 2.689088 0.000000 21 H 3.065349 3.065356 1.800055 3.850304 3.850297 22 O 2.264914 1.392920 2.073915 3.241728 2.081987 23 O 1.392915 2.264918 2.073915 2.081987 3.241722 21 22 23 21 H 0.000000 22 O 2.072168 0.000000 23 O 2.072168 2.295987 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 -0.792595 0.779103 1.416698 2 6 0 -0.792585 -0.779055 1.416720 3 6 0 -1.193973 -1.364525 0.078182 4 6 0 -2.109562 -0.703899 -0.726798 5 6 0 -2.109571 0.703857 -0.726819 6 6 0 -1.194005 1.364526 0.078148 7 1 0 -1.508049 1.141924 2.167730 8 1 0 0.180707 -1.183466 1.715651 9 1 0 -1.088531 -2.444694 -0.012305 10 1 0 -2.649163 -1.244427 -1.502074 11 1 0 -2.649178 1.244355 -1.502113 12 1 0 -1.088569 2.444692 -0.012382 13 1 0 0.180695 1.183535 1.715608 14 1 0 -1.508043 -1.141864 2.167754 15 6 0 2.404458 0.000012 0.418534 16 6 0 0.758513 0.694594 -0.970865 17 6 0 0.758509 -0.694624 -0.970840 18 1 0 2.200897 0.000029 1.498171 19 1 0 0.506248 1.344520 -1.792126 20 1 0 0.506269 -1.344568 -1.792096 21 1 0 3.487770 0.000014 0.239539 22 8 0 1.815867 -1.147992 -0.185552 23 8 0 1.815860 1.147995 -0.185588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100537 1.0126951 0.9486292 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 650.5228748257 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: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 2\exo\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000191 -0.000003 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.488668970 A.U. after 8 cycles NFock= 8 Conv=0.67D-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 -0.000006895 0.000005857 0.000012319 2 6 -0.000006912 -0.000006001 0.000011731 3 6 0.000011856 0.000009299 -0.000001955 4 6 -0.000001231 0.000011510 -0.000003640 5 6 -0.000002416 -0.000011700 -0.000003853 6 6 0.000013200 -0.000008905 -0.000002391 7 1 0.000003479 -0.000001347 0.000001170 8 1 0.000009357 -0.000005283 -0.000009008 9 1 -0.000002404 -0.000000319 -0.000004035 10 1 0.000000139 0.000000856 -0.000001010 11 1 0.000000061 -0.000000885 -0.000000937 12 1 -0.000002789 0.000000409 -0.000003764 13 1 0.000009135 0.000005207 -0.000009307 14 1 0.000003461 0.000001298 0.000001195 15 6 -0.000045052 -0.000000096 -0.000039744 16 6 -0.000003828 0.000030769 0.000015129 17 6 -0.000001894 -0.000030496 0.000014632 18 1 -0.000010235 0.000000033 -0.000004158 19 1 0.000002990 0.000001928 -0.000001994 20 1 0.000002461 -0.000001995 -0.000001457 21 1 -0.000001125 -0.000000093 -0.000003351 22 8 0.000014085 0.000052101 0.000017249 23 8 0.000014557 -0.000052144 0.000017180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052144 RMS 0.000014380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044016 RMS 0.000006102 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 --- -0.03934 0.00052 0.00117 0.00209 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01475 0.01492 Eigenvalues --- 0.01796 0.01977 0.02289 0.02353 0.02508 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 0.05464 0.06154 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11184 Eigenvalues --- 0.11771 0.12150 0.12714 0.15478 0.16199 Eigenvalues --- 0.16906 0.18889 0.23002 0.23904 0.25516 Eigenvalues --- 0.26021 0.27562 0.28224 0.29803 0.30385 Eigenvalues --- 0.30981 0.32065 0.33287 0.33980 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40705 0.40976 0.43197 Eigenvectors required to have negative eigenvalues: R10 R16 D91 D89 D98 1 -0.56510 -0.56506 0.17166 -0.17156 -0.14844 D95 R23 D85 D87 D34 1 0.14835 0.13156 0.11561 -0.11545 0.10591 RFO step: Lambda0=1.142028433D-08 Lambda=-6.24639630D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022462 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R2 2.86315 0.00000 0.00000 0.00002 0.00002 2.86317 R3 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R4 2.07027 0.00000 0.00000 0.00002 0.00002 2.07029 R5 2.86315 0.00000 0.00000 0.00001 0.00001 2.86316 R6 2.07027 0.00000 0.00000 0.00002 0.00002 2.07029 R7 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R8 2.62034 0.00001 0.00000 -0.00005 -0.00005 2.62029 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 4.37560 -0.00001 0.00000 0.00039 0.00039 4.37599 R11 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R12 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R13 2.62033 0.00001 0.00000 -0.00003 -0.00003 2.62030 R14 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R15 2.05804 0.00000 0.00000 0.00000 0.00000 2.05805 R16 4.37567 -0.00001 0.00000 0.00013 0.00013 4.37580 R17 4.44352 0.00000 0.00000 -0.00197 -0.00197 4.44155 R18 4.44354 0.00000 0.00000 -0.00197 -0.00197 4.44157 R19 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 R20 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R21 2.69196 -0.00004 0.00000 -0.00018 -0.00018 2.69178 R22 2.69197 -0.00004 0.00000 -0.00019 -0.00019 2.69177 R23 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R24 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R25 2.63223 -0.00002 0.00000 -0.00003 -0.00003 2.63220 R26 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R27 2.63224 -0.00002 0.00000 -0.00005 -0.00005 2.63218 A1 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A2 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A3 1.94889 0.00000 0.00000 0.00002 0.00002 1.94892 A4 1.87941 0.00000 0.00000 0.00005 0.00005 1.87946 A5 1.91111 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A6 1.84425 0.00000 0.00000 0.00002 0.00002 1.84427 A7 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A8 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A9 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A10 1.91111 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A11 1.87940 0.00000 0.00000 0.00006 0.00006 1.87947 A12 1.84425 0.00000 0.00000 0.00002 0.00002 1.84427 A13 2.09868 0.00000 0.00000 0.00011 0.00011 2.09878 A14 2.01641 0.00000 0.00000 0.00002 0.00002 2.01643 A15 1.63590 0.00000 0.00000 -0.00016 -0.00016 1.63575 A16 2.08086 0.00000 0.00000 -0.00004 -0.00004 2.08082 A17 1.72738 0.00000 0.00000 -0.00004 -0.00004 1.72733 A18 1.73926 0.00000 0.00000 0.00000 0.00000 1.73926 A19 2.06740 0.00000 0.00000 0.00002 0.00002 2.06742 A20 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A21 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A22 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A23 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A24 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A25 2.09868 0.00000 0.00000 0.00008 0.00008 2.09876 A26 2.01642 0.00000 0.00000 0.00001 0.00001 2.01642 A27 1.63589 0.00000 0.00000 -0.00010 -0.00010 1.63579 A28 2.08086 0.00000 0.00000 -0.00005 -0.00005 2.08081 A29 1.72736 0.00000 0.00000 0.00001 0.00001 1.72737 A30 1.73926 0.00000 0.00000 0.00000 0.00000 1.73926 A31 2.15585 -0.00001 0.00000 -0.00009 -0.00009 2.15575 A32 2.15584 -0.00001 0.00000 -0.00011 -0.00011 2.15574 A33 1.92090 0.00000 0.00000 0.00000 0.00000 1.92091 A34 1.91790 0.00000 0.00000 -0.00002 -0.00002 1.91788 A35 1.91790 0.00000 0.00000 -0.00001 -0.00001 1.91789 A36 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A37 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A38 1.87431 0.00001 0.00000 0.00002 0.00001 1.87433 A39 1.86431 0.00000 0.00000 0.00001 0.00001 1.86432 A40 1.54416 0.00000 0.00000 0.00003 0.00003 1.54419 A41 1.86555 0.00001 0.00000 -0.00001 -0.00001 1.86555 A42 2.21846 0.00000 0.00000 0.00006 0.00006 2.21851 A43 1.90233 -0.00001 0.00000 -0.00007 -0.00007 1.90227 A44 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A45 1.86432 0.00000 0.00000 -0.00005 -0.00005 1.86427 A46 1.54418 0.00000 0.00000 -0.00005 -0.00005 1.54413 A47 1.86556 0.00001 0.00000 -0.00002 -0.00002 1.86554 A48 2.21844 0.00000 0.00000 0.00010 0.00010 2.21854 A49 1.90233 -0.00001 0.00000 -0.00004 -0.00004 1.90229 A50 1.99452 0.00000 0.00000 0.00002 0.00002 1.99454 A51 1.05486 0.00001 0.00000 0.00055 0.00055 1.05541 A52 1.82354 0.00000 0.00000 0.00028 0.00028 1.82382 A53 1.82354 0.00000 0.00000 0.00029 0.00029 1.82383 A54 1.86546 0.00001 0.00000 0.00000 0.00000 1.86546 A55 1.86546 0.00001 0.00000 0.00000 0.00000 1.86546 D1 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D2 2.16013 -0.00001 0.00000 -0.00018 -0.00018 2.15995 D3 -2.08909 0.00000 0.00000 -0.00014 -0.00014 -2.08923 D4 2.08912 0.00000 0.00000 0.00001 0.00001 2.08913 D5 -2.03395 0.00000 0.00000 -0.00011 -0.00011 -2.03406 D6 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00006 D7 -2.16011 0.00001 0.00000 0.00006 0.00006 -2.16005 D8 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D9 2.03397 0.00000 0.00000 -0.00002 -0.00002 2.03395 D10 0.56936 0.00000 0.00000 -0.00011 -0.00011 0.56925 D11 -3.01200 0.00000 0.00000 -0.00003 -0.00003 -3.01202 D12 -1.22211 0.00000 0.00000 -0.00007 -0.00007 -1.22218 D13 -1.53578 0.00000 0.00000 -0.00016 -0.00016 -1.53593 D14 1.16605 0.00000 0.00000 -0.00007 -0.00007 1.16598 D15 2.95594 0.00000 0.00000 -0.00012 -0.00012 2.95582 D16 2.75023 0.00000 0.00000 -0.00016 -0.00016 2.75007 D17 -0.83112 0.00000 0.00000 -0.00008 -0.00008 -0.83120 D18 0.95876 0.00000 0.00000 -0.00012 -0.00012 0.95864 D19 0.42090 0.00000 0.00000 -0.00053 -0.00053 0.42038 D20 -1.77072 0.00000 0.00000 -0.00046 -0.00046 -1.77119 D21 2.49278 0.00000 0.00000 -0.00049 -0.00049 2.49229 D22 -0.56938 0.00000 0.00000 0.00022 0.00022 -0.56916 D23 3.01201 0.00000 0.00000 0.00002 0.00002 3.01203 D24 1.22211 0.00000 0.00000 0.00009 0.00009 1.22220 D25 -2.75026 0.00000 0.00000 0.00027 0.00027 -2.74999 D26 0.83113 0.00000 0.00000 0.00007 0.00007 0.83120 D27 -0.95876 0.00000 0.00000 0.00014 0.00014 -0.95862 D28 1.53576 0.00000 0.00000 0.00027 0.00027 1.53602 D29 -1.16604 0.00000 0.00000 0.00007 0.00007 -1.16597 D30 -2.95593 0.00000 0.00000 0.00014 0.00014 -2.95579 D31 -0.42092 0.00000 0.00000 0.00062 0.00062 -0.42030 D32 1.77071 0.00000 0.00000 0.00055 0.00055 1.77126 D33 -2.49280 0.00000 0.00000 0.00059 0.00059 -2.49222 D34 0.60110 0.00000 0.00000 -0.00021 -0.00021 0.60089 D35 -2.78331 0.00000 0.00000 -0.00018 -0.00018 -2.78349 D36 -2.99632 0.00000 0.00000 0.00001 0.00001 -2.99631 D37 -0.09755 0.00000 0.00000 0.00005 0.00005 -0.09750 D38 -1.13879 0.00000 0.00000 -0.00002 -0.00002 -1.13882 D39 1.75998 0.00000 0.00000 0.00001 0.00001 1.75999 D40 -1.13268 0.00000 0.00000 -0.00007 -0.00007 -1.13275 D41 2.90784 0.00000 0.00000 -0.00015 -0.00015 2.90770 D42 0.90166 -0.00001 0.00000 -0.00015 -0.00015 0.90152 D43 0.98651 0.00000 0.00000 0.00000 0.00000 0.98651 D44 -1.25615 0.00000 0.00000 -0.00008 -0.00008 -1.25623 D45 3.02085 -0.00001 0.00000 -0.00008 -0.00008 3.02077 D46 3.11381 0.00000 0.00000 -0.00005 -0.00005 3.11376 D47 0.87115 0.00000 0.00000 -0.00013 -0.00013 0.87102 D48 -1.13503 -0.00001 0.00000 -0.00013 -0.00013 -1.13516 D49 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00002 D50 2.90003 0.00000 0.00000 0.00003 0.00003 2.90007 D51 -2.90005 0.00000 0.00000 0.00000 0.00000 -2.90004 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -0.60108 0.00000 0.00000 0.00013 0.00013 -0.60095 D54 2.99631 0.00000 0.00000 0.00003 0.00003 2.99634 D55 1.13879 0.00000 0.00000 0.00004 0.00004 1.13883 D56 2.78332 0.00000 0.00000 0.00013 0.00013 2.78345 D57 0.09753 0.00000 0.00000 0.00003 0.00003 0.09756 D58 -1.75999 0.00000 0.00000 0.00004 0.00004 -1.75995 D59 1.13269 0.00000 0.00000 0.00005 0.00005 1.13274 D60 -2.90784 0.00000 0.00000 0.00013 0.00013 -2.90771 D61 -0.90166 0.00001 0.00000 0.00012 0.00012 -0.90153 D62 -0.98650 0.00000 0.00000 -0.00001 -0.00001 -0.98651 D63 1.25616 0.00000 0.00000 0.00006 0.00006 1.25622 D64 -3.02085 0.00001 0.00000 0.00006 0.00006 -3.02078 D65 -3.11380 0.00000 0.00000 0.00003 0.00003 -3.11377 D66 -0.87114 0.00000 0.00000 0.00011 0.00011 -0.87104 D67 1.13504 0.00001 0.00000 0.00011 0.00011 1.13514 D68 0.45500 0.00000 0.00000 -0.00057 -0.00057 0.45442 D69 -1.26680 0.00000 0.00000 -0.00086 -0.00086 -1.26767 D70 -0.45499 0.00000 0.00000 0.00053 0.00053 -0.45445 D71 1.26682 0.00000 0.00000 0.00080 0.00080 1.26762 D72 -2.59495 0.00000 0.00000 0.00034 0.00034 -2.59460 D73 2.59494 0.00000 0.00000 -0.00033 -0.00033 2.59461 D74 -0.48274 0.00000 0.00000 0.00033 0.00033 -0.48241 D75 -1.57605 -0.00001 0.00000 -0.00034 -0.00034 -1.57638 D76 1.57604 0.00001 0.00000 0.00034 0.00034 1.57638 D77 0.48274 0.00000 0.00000 -0.00033 -0.00033 0.48241 D78 1.92792 0.00000 0.00000 -0.00048 -0.00048 1.92744 D79 -2.24021 0.00000 0.00000 -0.00049 -0.00049 -2.24070 D80 -0.15769 0.00000 0.00000 -0.00047 -0.00047 -0.15816 D81 -1.92793 0.00000 0.00000 0.00051 0.00051 -1.92742 D82 2.24020 0.00000 0.00000 0.00051 0.00051 2.24071 D83 0.15768 0.00000 0.00000 0.00049 0.00049 0.15818 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 1.76582 0.00000 0.00000 -0.00006 -0.00006 1.76577 D86 -2.00978 -0.00001 0.00000 0.00007 0.00007 -2.00971 D87 -1.76579 0.00000 0.00000 -0.00008 -0.00008 -1.76586 D88 0.00004 0.00000 0.00000 -0.00014 -0.00014 -0.00010 D89 2.50762 0.00000 0.00000 -0.00001 -0.00001 2.50761 D90 2.00977 0.00001 0.00000 -0.00003 -0.00003 2.00973 D91 -2.50759 0.00000 0.00000 -0.00009 -0.00009 -2.50769 D92 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D93 1.91048 0.00000 0.00000 -0.00035 -0.00035 1.91013 D94 -0.09848 0.00000 0.00000 -0.00033 -0.00033 -0.09881 D95 -2.69531 0.00001 0.00000 -0.00032 -0.00032 -2.69562 D96 -1.91048 0.00000 0.00000 0.00035 0.00035 -1.91012 D97 0.09850 0.00000 0.00000 0.00027 0.00027 0.09877 D98 2.69528 -0.00001 0.00000 0.00042 0.00042 2.69570 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001694 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-2.552169D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5582 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5151 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0955 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5151 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0955 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0989 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,17) 2.3155 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4078 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3866 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0883 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,16) 2.3155 -DE/DX = 0.0 ! ! R17 R(8,18) 2.3514 -DE/DX = 0.0 ! ! R18 R(13,18) 2.3514 -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) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.7309 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.2787 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.6634 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.682 -DE/DX = 0.0 ! ! A5 A(6,1,13) 109.4984 -DE/DX = 0.0 ! ! A6 A(7,1,13) 105.6677 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.731 -DE/DX = 0.0 ! ! A8 A(1,2,8) 111.6634 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.2788 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.4983 -DE/DX = 0.0 ! ! A11 A(3,2,14) 107.6819 -DE/DX = 0.0 ! ! A12 A(8,2,14) 105.6678 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.2453 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.5321 -DE/DX = 0.0 ! ! A15 A(2,3,17) 93.7303 -DE/DX = 0.0 ! ! A16 A(4,3,9) 119.2243 -DE/DX = 0.0 ! ! A17 A(4,3,17) 98.9713 -DE/DX = 0.0 ! ! A18 A(9,3,17) 99.6522 -DE/DX = 0.0 ! ! A19 A(3,4,5) 118.4533 -DE/DX = 0.0 ! ! A20 A(3,4,10) 120.2861 -DE/DX = 0.0 ! ! A21 A(5,4,10) 119.7792 -DE/DX = 0.0 ! ! A22 A(4,5,6) 118.4536 -DE/DX = 0.0 ! ! A23 A(4,5,11) 119.7792 -DE/DX = 0.0 ! ! A24 A(6,5,11) 120.286 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2457 -DE/DX = 0.0 ! ! A26 A(1,6,12) 115.5323 -DE/DX = 0.0 ! ! A27 A(1,6,16) 93.7296 -DE/DX = 0.0 ! ! A28 A(5,6,12) 119.2245 -DE/DX = 0.0 ! ! A29 A(5,6,16) 98.9705 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.6521 -DE/DX = 0.0 ! ! A31 A(2,8,18) 123.5209 -DE/DX = 0.0 ! ! A32 A(1,13,18) 123.5205 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0597 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.8876 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8875 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.7872 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.7871 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3902 -DE/DX = 0.0 ! ! A39 A(6,16,17) 106.8169 -DE/DX = 0.0 ! ! A40 A(6,16,19) 88.4736 -DE/DX = 0.0 ! ! A41 A(6,16,23) 106.8883 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.1082 -DE/DX = 0.0 ! ! A43 A(17,16,23) 108.9957 -DE/DX = 0.0 ! ! A44 A(19,16,23) 114.278 -DE/DX = 0.0 ! ! A45 A(3,17,16) 106.8176 -DE/DX = 0.0 ! ! A46 A(3,17,20) 88.4752 -DE/DX = 0.0 ! ! A47 A(3,17,22) 106.8886 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.1074 -DE/DX = 0.0 ! ! A49 A(16,17,22) 108.9952 -DE/DX = 0.0 ! ! A50 A(20,17,22) 114.2776 -DE/DX = 0.0 ! ! A51 A(8,18,13) 60.439 -DE/DX = 0.0 ! ! A52 A(8,18,15) 104.4812 -DE/DX = 0.0 ! ! A53 A(13,18,15) 104.4811 -DE/DX = 0.0 ! ! A54 A(15,22,17) 106.883 -DE/DX = 0.0 ! ! A55 A(15,23,16) 106.8829 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0006 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 123.7663 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -119.6963 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 119.6976 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -116.5367 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 0.0007 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -123.7652 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) 0.0005 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) 116.5379 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 32.6219 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -172.5748 -DE/DX = 0.0 ! ! D12 D(2,1,6,16) -70.0218 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -87.9937 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 66.8097 -DE/DX = 0.0 ! ! D15 D(7,1,6,16) 169.3626 -DE/DX = 0.0 ! ! D16 D(13,1,6,5) 157.5768 -DE/DX = 0.0 ! ! D17 D(13,1,6,12) -47.6198 -DE/DX = 0.0 ! ! D18 D(13,1,6,16) 54.9331 -DE/DX = 0.0 ! ! D19 D(2,1,13,18) 24.116 -DE/DX = 0.0 ! ! D20 D(6,1,13,18) -101.455 -DE/DX = 0.0 ! ! D21 D(7,1,13,18) 142.8258 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -32.6232 -DE/DX = 0.0 ! ! D23 D(1,2,3,9) 172.5754 -DE/DX = 0.0 ! ! D24 D(1,2,3,17) 70.0219 -DE/DX = 0.0 ! ! D25 D(8,2,3,4) -157.578 -DE/DX = 0.0 ! ! D26 D(8,2,3,9) 47.6205 -DE/DX = 0.0 ! ! D27 D(8,2,3,17) -54.933 -DE/DX = 0.0 ! ! D28 D(14,2,3,4) 87.9924 -DE/DX = 0.0 ! ! D29 D(14,2,3,9) -66.8091 -DE/DX = 0.0 ! ! D30 D(14,2,3,17) -169.3626 -DE/DX = 0.0 ! ! D31 D(1,2,8,18) -24.117 -DE/DX = 0.0 ! ! D32 D(3,2,8,18) 101.454 -DE/DX = 0.0 ! ! D33 D(14,2,8,18) -142.827 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 34.4408 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) -159.4718 -DE/DX = 0.0 ! ! D36 D(9,3,4,5) -171.6766 -DE/DX = 0.0 ! ! D37 D(9,3,4,10) -5.5892 -DE/DX = 0.0 ! ! D38 D(17,3,4,5) -65.248 -DE/DX = 0.0 ! ! D39 D(17,3,4,10) 100.8394 -DE/DX = 0.0 ! ! D40 D(2,3,17,16) -64.8979 -DE/DX = 0.0 ! ! D41 D(2,3,17,20) 166.6072 -DE/DX = 0.0 ! ! D42 D(2,3,17,22) 51.6614 -DE/DX = 0.0 ! ! D43 D(4,3,17,16) 56.5227 -DE/DX = 0.0 ! ! D44 D(4,3,17,20) -71.9721 -DE/DX = 0.0 ! ! D45 D(4,3,17,22) 173.082 -DE/DX = 0.0 ! ! D46 D(9,3,17,16) 178.4083 -DE/DX = 0.0 ! ! D47 D(9,3,17,20) 49.9134 -DE/DX = 0.0 ! ! D48 D(9,3,17,22) -65.0324 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) -0.0007 -DE/DX = 0.0 ! ! D50 D(3,4,5,11) 166.1597 -DE/DX = 0.0 ! ! D51 D(10,4,5,6) -166.1605 -DE/DX = 0.0 ! ! D52 D(10,4,5,11) -0.0001 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -34.4395 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) 171.6759 -DE/DX = 0.0 ! ! D55 D(4,5,6,16) 65.2479 -DE/DX = 0.0 ! ! D56 D(11,5,6,1) 159.4725 -DE/DX = 0.0 ! ! D57 D(11,5,6,12) 5.5879 -DE/DX = 0.0 ! ! D58 D(11,5,6,16) -100.8401 -DE/DX = 0.0 ! ! D59 D(1,6,16,17) 64.8983 -DE/DX = 0.0 ! ! D60 D(1,6,16,19) -166.6067 -DE/DX = 0.0 ! ! D61 D(1,6,16,23) -51.661 -DE/DX = 0.0 ! ! D62 D(5,6,16,17) -56.5224 -DE/DX = 0.0 ! ! D63 D(5,6,16,19) 71.9725 -DE/DX = 0.0 ! ! D64 D(5,6,16,23) -173.0818 -DE/DX = 0.0 ! ! D65 D(12,6,16,17) -178.4078 -DE/DX = 0.0 ! ! D66 D(12,6,16,19) -49.9129 -DE/DX = 0.0 ! ! D67 D(12,6,16,23) 65.0328 -DE/DX = 0.0 ! ! D68 D(2,8,18,13) 26.0693 -DE/DX = 0.0 ! ! D69 D(2,8,18,15) -72.5825 -DE/DX = 0.0 ! ! D70 D(1,13,18,8) -26.0688 -DE/DX = 0.0 ! ! D71 D(1,13,18,15) 72.5833 -DE/DX = 0.0 ! ! D72 D(21,15,18,8) -148.6794 -DE/DX = 0.0 ! ! D73 D(21,15,18,13) 148.679 -DE/DX = 0.0 ! ! D74 D(22,15,18,8) -27.6592 -DE/DX = 0.0 ! ! D75 D(22,15,18,13) -90.3008 -DE/DX = 0.0 ! ! D76 D(23,15,18,8) 90.3006 -DE/DX = 0.0 ! ! D77 D(23,15,18,13) 27.659 -DE/DX = 0.0 ! ! D78 D(18,15,22,17) 110.4617 -DE/DX = 0.0 ! ! D79 D(21,15,22,17) -128.3543 -DE/DX = 0.0 ! ! D80 D(23,15,22,17) -9.035 -DE/DX = 0.0 ! ! D81 D(18,15,23,16) -110.4622 -DE/DX = 0.0 ! ! D82 D(21,15,23,16) 128.3541 -DE/DX = 0.0 ! ! D83 D(22,15,23,16) 9.0346 -DE/DX = 0.0 ! ! D84 D(6,16,17,3) -0.0001 -DE/DX = 0.0 ! ! D85 D(6,16,17,20) 101.1743 -DE/DX = 0.0 ! ! D86 D(6,16,17,22) -115.1518 -DE/DX = 0.0 ! ! D87 D(19,16,17,3) -101.1721 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) 0.0023 -DE/DX = 0.0 ! ! D89 D(19,16,17,22) 143.6762 -DE/DX = 0.0 ! ! D90 D(23,16,17,3) 115.1511 -DE/DX = 0.0 ! ! D91 D(23,16,17,20) -143.6745 -DE/DX = 0.0 ! ! D92 D(23,16,17,22) -0.0006 -DE/DX = 0.0 ! ! D93 D(6,16,23,15) 109.4624 -DE/DX = 0.0 ! ! D94 D(17,16,23,15) -5.6427 -DE/DX = 0.0 ! ! D95 D(19,16,23,15) -154.4297 -DE/DX = 0.0 ! ! D96 D(3,17,22,15) -109.4622 -DE/DX = 0.0 ! ! D97 D(16,17,22,15) 5.6436 -DE/DX = 0.0 ! ! D98 D(20,17,22,15) 154.428 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729497 0.778878 1.440732 2 6 0 -0.729656 -0.779280 1.440435 3 6 0 -1.176189 -1.364430 0.116131 4 6 0 -2.118430 -0.703542 -0.657258 5 6 0 -2.118286 0.704214 -0.656991 6 6 0 -1.175924 1.364622 0.116658 7 1 0 -1.419079 1.141616 2.215627 8 1 0 0.253153 -1.183852 1.706165 9 1 0 -1.073988 -2.444590 0.021905 10 1 0 -2.684025 -1.243854 -1.413935 11 1 0 -2.683770 1.244928 -1.413464 12 1 0 -1.073496 2.444796 0.022833 13 1 0 0.253398 1.183149 1.706607 14 1 0 -1.419321 -1.142173 2.215183 15 6 0 2.431850 -0.000331 0.334758 16 6 0 0.739892 0.694709 -0.997986 17 6 0 0.739737 -0.694508 -0.998245 18 1 0 2.264952 -0.000518 1.420667 19 1 0 0.460041 1.344833 -1.810104 20 1 0 0.459771 -1.344255 -1.810626 21 1 0 3.508482 -0.000402 0.119195 22 8 0 1.823022 -1.148149 -0.249293 23 8 0 1.823264 1.147838 -0.248858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558158 0.000000 3 C 2.558880 1.515114 0.000000 4 C 2.920320 2.516892 1.386623 0.000000 5 C 2.516893 2.920316 2.400948 1.407756 0.000000 6 C 1.515112 2.558878 2.729051 2.400950 1.386620 7 H 1.098892 2.183132 3.278283 3.485279 2.988670 8 H 2.210965 1.095539 2.145655 3.382436 3.843569 9 H 3.538714 2.214509 1.089069 2.140881 3.386212 10 H 4.007586 3.490388 2.151560 1.088299 2.165177 11 H 3.490389 4.007582 3.379528 2.165177 1.088299 12 H 2.214510 3.538713 3.811751 3.386213 2.140881 13 H 1.095540 2.210966 3.326182 3.843570 3.382434 14 H 2.183132 1.098892 2.124742 2.988657 3.485266 15 C 3.438671 3.438663 3.863484 4.709952 4.709956 16 C 2.848427 3.205950 3.025339 3.200188 2.878463 17 C 3.205952 2.848415 2.315470 2.878450 3.200184 18 H 3.094283 3.094275 3.924732 4.901638 4.901641 19 H 3.507597 4.061187 3.705095 3.489040 2.896176 20 H 4.061205 3.507610 2.527680 2.896185 3.489052 21 H 4.507129 4.507122 4.879214 5.723585 5.723589 22 O 3.617316 3.083410 3.029122 3.987375 4.373943 23 O 3.083413 3.617305 3.929558 4.373940 3.987379 6 7 8 9 10 6 C 0.000000 7 H 2.124742 0.000000 8 H 3.326186 2.909246 0.000000 9 H 3.811754 4.218102 2.487468 0.000000 10 H 3.379530 4.523746 4.285515 2.468932 0.000000 11 H 2.151557 3.844531 4.925096 4.273667 2.488782 12 H 1.089069 2.574112 4.214344 4.889386 4.273668 13 H 2.145655 1.748715 2.367001 4.214340 4.925096 14 H 3.278272 2.283788 1.748716 2.574105 3.844517 15 C 3.863508 4.435241 2.833407 4.285228 5.547652 16 C 2.315505 3.897203 3.328414 3.766369 3.956544 17 C 3.025357 4.284952 2.791067 2.719024 3.492381 18 H 3.924752 3.938085 2.351409 4.367899 5.837227 19 H 2.527684 4.447347 4.336034 4.479869 4.091869 20 H 3.705123 5.091203 3.526505 2.630840 3.170315 21 H 4.879238 5.475408 3.810013 5.194473 6.499523 22 O 3.929582 4.672266 2.507904 3.185432 4.656074 23 O 3.029146 4.072654 3.424054 4.623086 5.233856 11 12 13 14 15 11 H 0.000000 12 H 2.468929 0.000000 13 H 4.285512 2.487468 0.000000 14 H 4.523733 4.218096 2.909254 0.000000 15 C 5.547658 4.285252 2.833416 4.435236 0.000000 16 C 3.492395 2.719053 2.791070 4.284949 2.263185 17 C 3.956542 3.766383 3.328415 3.897186 2.263189 18 H 5.837232 4.367921 2.351420 3.938083 1.098660 19 H 3.170308 2.630839 3.526485 5.091182 3.209038 20 H 4.091877 4.479887 4.336045 4.447354 3.209034 21 H 6.499529 5.194498 3.810019 5.475405 1.098001 22 O 5.233860 4.623107 3.424064 4.072649 1.424525 23 O 4.656081 3.185457 2.507902 4.672259 1.424527 16 17 18 19 20 16 C 0.000000 17 C 1.389217 0.000000 18 H 2.942623 2.942625 0.000000 19 H 1.077271 2.212748 3.937708 0.000000 20 H 2.212742 1.077272 3.937710 2.689088 0.000000 21 H 3.065349 3.065356 1.800055 3.850304 3.850297 22 O 2.264914 1.392920 2.073915 3.241728 2.081987 23 O 1.392915 2.264918 2.073915 2.081987 3.241722 21 22 23 21 H 0.000000 22 O 2.072168 0.000000 23 O 2.072168 2.295987 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 -0.792595 0.779103 1.416698 2 6 0 -0.792585 -0.779055 1.416720 3 6 0 -1.193973 -1.364525 0.078182 4 6 0 -2.109562 -0.703899 -0.726798 5 6 0 -2.109571 0.703857 -0.726819 6 6 0 -1.194005 1.364526 0.078148 7 1 0 -1.508049 1.141924 2.167730 8 1 0 0.180707 -1.183466 1.715651 9 1 0 -1.088531 -2.444694 -0.012305 10 1 0 -2.649163 -1.244427 -1.502074 11 1 0 -2.649178 1.244355 -1.502113 12 1 0 -1.088569 2.444692 -0.012382 13 1 0 0.180695 1.183535 1.715608 14 1 0 -1.508043 -1.141864 2.167754 15 6 0 2.404458 0.000012 0.418534 16 6 0 0.758513 0.694594 -0.970865 17 6 0 0.758509 -0.694624 -0.970840 18 1 0 2.200897 0.000029 1.498171 19 1 0 0.506248 1.344520 -1.792126 20 1 0 0.506269 -1.344568 -1.792096 21 1 0 3.487770 0.000014 0.239539 22 8 0 1.815867 -1.147992 -0.185552 23 8 0 1.815860 1.147995 -0.185588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100537 1.0126951 0.9486292 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44356 -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 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 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 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31851 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 5.060547 0.333676 -0.033026 -0.031229 -0.023524 0.374483 2 C 0.333676 5.060549 0.374482 -0.023524 -0.031230 -0.033027 3 C -0.033026 0.374482 4.999293 0.553368 -0.043949 -0.022705 4 C -0.031229 -0.023524 0.553368 4.906279 0.509960 -0.043950 5 C -0.023524 -0.031230 -0.043949 0.509960 4.906268 0.553374 6 C 0.374483 -0.033027 -0.022705 -0.043950 0.553374 4.999289 7 H 0.375827 -0.034063 0.002384 0.001689 -0.005866 -0.039440 8 H -0.027674 0.352751 -0.033808 0.003494 0.001073 0.001388 9 H 0.005215 -0.051198 0.361915 -0.042416 0.007379 0.000137 10 H -0.000156 0.005698 -0.052127 0.367132 -0.051749 0.006076 11 H 0.005698 -0.000156 0.006076 -0.051749 0.367131 -0.052127 12 H -0.051198 0.005215 0.000137 0.007379 -0.042416 0.361915 13 H 0.352751 -0.027673 0.001388 0.001073 0.003494 -0.033808 14 H -0.034063 0.375827 -0.039440 -0.005867 0.001689 0.002384 15 C -0.000445 -0.000445 0.000261 -0.000126 -0.000126 0.000261 16 C -0.004123 -0.014420 -0.006324 -0.022839 -0.016900 0.109698 17 C -0.014419 -0.004124 0.109702 -0.016903 -0.022838 -0.006324 18 H 0.000522 0.000522 0.000713 -0.000061 -0.000061 0.000713 19 H 0.000462 0.000286 0.001041 0.002108 -0.004215 -0.018640 20 H 0.000286 0.000462 -0.018641 -0.004215 0.002108 0.001041 21 H 0.000065 0.000065 -0.000074 0.000006 0.000006 -0.000074 22 O 0.000320 -0.004492 -0.010800 0.000580 0.000474 -0.000388 23 O -0.004492 0.000320 -0.000388 0.000474 0.000580 -0.010800 7 8 9 10 11 12 1 C 0.375827 -0.027674 0.005215 -0.000156 0.005698 -0.051198 2 C -0.034063 0.352751 -0.051198 0.005698 -0.000156 0.005215 3 C 0.002384 -0.033808 0.361915 -0.052127 0.006076 0.000137 4 C 0.001689 0.003494 -0.042416 0.367132 -0.051749 0.007379 5 C -0.005866 0.001073 0.007379 -0.051749 0.367131 -0.042416 6 C -0.039440 0.001388 0.000137 0.006076 -0.052127 0.361915 7 H 0.602107 0.004406 -0.000112 -0.000001 -0.000050 -0.000656 8 H 0.004406 0.605943 -0.000666 -0.000199 0.000017 -0.000156 9 H -0.000112 -0.000666 0.613630 -0.007993 -0.000145 -0.000004 10 H -0.000001 -0.000199 -0.007993 0.624216 -0.007408 -0.000145 11 H -0.000050 0.000017 -0.000145 -0.007408 0.624217 -0.007993 12 H -0.000656 -0.000156 -0.000004 -0.000145 -0.007993 0.613630 13 H -0.042573 -0.012410 -0.000156 0.000017 -0.000199 -0.000666 14 H -0.012450 -0.042573 -0.000656 -0.000050 -0.000001 -0.000112 15 C -0.000014 -0.000290 -0.000038 0.000000 0.000000 -0.000038 16 C 0.002065 0.000554 0.001100 -0.000074 0.000631 -0.008907 17 C 0.000341 -0.010501 -0.008907 0.000631 -0.000074 0.001100 18 H 0.000088 -0.001799 0.000009 0.000000 0.000000 0.000009 19 H -0.000059 -0.000050 -0.000034 0.000020 0.000298 -0.000380 20 H 0.000003 0.000522 -0.000380 0.000298 0.000020 -0.000034 21 H -0.000002 0.000258 0.000000 0.000000 0.000000 0.000000 22 O -0.000028 0.013071 0.000524 -0.000014 0.000001 -0.000011 23 O 0.000029 0.000123 -0.000011 0.000001 -0.000014 0.000524 13 14 15 16 17 18 1 C 0.352751 -0.034063 -0.000445 -0.004123 -0.014419 0.000522 2 C -0.027673 0.375827 -0.000445 -0.014420 -0.004124 0.000522 3 C 0.001388 -0.039440 0.000261 -0.006324 0.109702 0.000713 4 C 0.001073 -0.005867 -0.000126 -0.022839 -0.016903 -0.000061 5 C 0.003494 0.001689 -0.000126 -0.016900 -0.022838 -0.000061 6 C -0.033808 0.002384 0.000261 0.109698 -0.006324 0.000713 7 H -0.042573 -0.012450 -0.000014 0.002065 0.000341 0.000088 8 H -0.012410 -0.042573 -0.000290 0.000554 -0.010501 -0.001799 9 H -0.000156 -0.000656 -0.000038 0.001100 -0.008907 0.000009 10 H 0.000017 -0.000050 0.000000 -0.000074 0.000631 0.000000 11 H -0.000199 -0.000001 0.000000 0.000631 -0.000074 0.000000 12 H -0.000666 -0.000112 -0.000038 -0.008907 0.001100 0.000009 13 H 0.605943 0.004406 -0.000290 -0.010501 0.000554 -0.001799 14 H 0.004406 0.602106 -0.000014 0.000341 0.002065 0.000088 15 C -0.000290 -0.000014 4.669088 -0.058170 -0.058170 0.360629 16 C -0.010501 0.000341 -0.058170 4.923710 0.490186 0.004885 17 C 0.000554 0.002065 -0.058170 0.490186 4.923714 0.004884 18 H -0.001799 0.000088 0.360629 0.004885 0.004884 0.665397 19 H 0.000522 0.000003 0.005648 0.381023 -0.042181 -0.000394 20 H -0.000050 -0.000059 0.005648 -0.042181 0.381023 -0.000394 21 H 0.000258 -0.000002 0.366200 0.003980 0.003981 -0.072749 22 O 0.000123 0.000029 0.255635 -0.039161 0.230628 -0.050904 23 O 0.013071 -0.000028 0.255633 0.230630 -0.039161 -0.050903 19 20 21 22 23 1 C 0.000462 0.000286 0.000065 0.000320 -0.004492 2 C 0.000286 0.000462 0.000065 -0.004492 0.000320 3 C 0.001041 -0.018641 -0.000074 -0.010800 -0.000388 4 C 0.002108 -0.004215 0.000006 0.000580 0.000474 5 C -0.004215 0.002108 0.000006 0.000474 0.000580 6 C -0.018640 0.001041 -0.000074 -0.000388 -0.010800 7 H -0.000059 0.000003 -0.000002 -0.000028 0.000029 8 H -0.000050 0.000522 0.000258 0.013071 0.000123 9 H -0.000034 -0.000380 0.000000 0.000524 -0.000011 10 H 0.000020 0.000298 0.000000 -0.000014 0.000001 11 H 0.000298 0.000020 0.000000 0.000001 -0.000014 12 H -0.000380 -0.000034 0.000000 -0.000011 0.000524 13 H 0.000522 -0.000050 0.000258 0.000123 0.013071 14 H 0.000003 -0.000059 -0.000002 0.000029 -0.000028 15 C 0.005648 0.005648 0.366200 0.255635 0.255633 16 C 0.381023 -0.042181 0.003980 -0.039161 0.230630 17 C -0.042181 0.381023 0.003981 0.230628 -0.039161 18 H -0.000394 -0.000394 -0.072749 -0.050904 -0.050903 19 H 0.540721 -0.000192 0.000082 0.002500 -0.036733 20 H -0.000192 0.540724 0.000082 -0.036734 0.002500 21 H 0.000082 0.000082 0.618341 -0.035478 -0.035478 22 O 0.002500 -0.036734 -0.035478 8.190598 -0.042474 23 O -0.036733 0.002500 -0.035478 -0.042474 8.190595 Mulliken charges: 1 1 C -0.285505 2 C -0.285504 3 C -0.149477 4 C -0.110661 5 C -0.110661 6 C -0.149478 7 H 0.146377 8 H 0.146524 9 H 0.122807 10 H 0.115826 11 H 0.115826 12 H 0.122806 13 H 0.146524 14 H 0.146377 15 C 0.199161 16 C 0.074798 17 C 0.074796 18 H 0.140604 19 H 0.168163 20 H 0.168162 21 H 0.150533 22 O -0.474000 23 O -0.473997 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007396 2 C 0.007397 3 C -0.026671 4 C 0.005165 5 C 0.005165 6 C -0.026671 15 C 0.490298 16 C 0.242961 17 C 0.242957 22 O -0.474000 23 O -0.473997 Electronic spatial extent (au): = 1462.9361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2919 Y= 0.0000 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= 0.0001 XZ= 2.5914 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0001 XZ= 2.5914 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3441 YYY= -0.0002 ZZZ= -4.5867 XYY= -4.5873 XXY= 0.0002 XXZ= 2.3254 XZZ= 4.2953 YZZ= 0.0001 YYZ= -4.6289 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3991 YYYY= -454.0307 ZZZZ= -400.8075 XXXY= 0.0007 XXXZ= 25.2344 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4106 ZZZY= -0.0004 XXYY= -270.3237 XXZZ= -230.4653 YYZZ= -137.0199 XXYZ= 0.0004 YYXZ= 2.4751 ZZXY= -0.0001 N-N= 6.505228748257D+02 E-N=-2.466014317077D+03 KE= 4.958562946438D+02 1|1| IMPERIAL COLLEGE-CHWS-292|FTS|RB3LYP|6-31G(d)|C9H12O2|HDA14|26-Ja n-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine||Title Card Required||0,1|C,-0.7294974575, 0.7788782438,1.440732034|C,-0.729656459,-0.7792800752,1.4404348808|C,- 1.1761889162,-1.3644296888,0.1161313259|C,-2.1184298129,-0.7035416687, -0.6572584697|C,-2.1182863487,0.704214282,-0.6569909155|C,-1.175924377 3,1.364621649,0.1166575873|H,-1.4190789684,1.1416156378,2.2156272255|H ,0.2531531918,-1.1838520946,1.7061648333|H,-1.073987515,-2.4445904668, 0.0219047427|H,-2.6840245441,-1.2438535906,-1.4139352139|H,-2.68377002 86,1.2449284316,-1.4134636552|H,-1.073496178,2.4447957712,0.0228326293 |H,0.2533977073,1.1831487283,1.7066072138|H,-1.4193210899,-1.142172541 8,2.2151829745|C,2.431849547,-0.0003305567,0.3347581336|C,0.7398919169 ,0.6947092575,-0.9979859173|C,0.7397372106,-0.6945080737,-0.998245341| H,2.2649518363,-0.0005176769,1.4206669406|H,0.4600413002,1.3448325271, -1.8101036837|H,0.4597712094,-1.3442551296,-1.8106257387|H,3.508482429 6,-0.0004017308,0.1191947922|O,1.8230223477,-1.1481485687,-0.249293286 |O,1.8232639988,1.1478383345,-0.2488580927||Version=EM64W-G09RevD.01|S tate=1-A|HF=-500.488669|RMSD=6.685e-009|RMSF=1.438e-005|Dipole=0.11142 91,0.0000147,-0.102355|Quadrupole=-1.0452889,-1.3285398,2.3738287,-0.0 004033,2.0469892,-0.0009325|PG=C01 [X(C9H12O2)]||@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 20 minutes 52.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 26 13:17:25 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: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 2\exo\TS_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7294974575,0.7788782438,1.440732034 C,0,-0.729656459,-0.7792800752,1.4404348808 C,0,-1.1761889162,-1.3644296888,0.1161313259 C,0,-2.1184298129,-0.7035416687,-0.6572584697 C,0,-2.1182863487,0.704214282,-0.6569909155 C,0,-1.1759243773,1.364621649,0.1166575873 H,0,-1.4190789684,1.1416156378,2.2156272255 H,0,0.2531531918,-1.1838520946,1.7061648333 H,0,-1.073987515,-2.4445904668,0.0219047427 H,0,-2.6840245441,-1.2438535906,-1.4139352139 H,0,-2.6837700286,1.2449284316,-1.4134636552 H,0,-1.073496178,2.4447957712,0.0228326293 H,0,0.2533977073,1.1831487283,1.7066072138 H,0,-1.4193210899,-1.1421725418,2.2151829745 C,0,2.431849547,-0.0003305567,0.3347581336 C,0,0.7398919169,0.6947092575,-0.9979859173 C,0,0.7397372106,-0.6945080737,-0.998245341 H,0,2.2649518363,-0.0005176769,1.4206669406 H,0,0.4600413002,1.3448325271,-1.8101036837 H,0,0.4597712094,-1.3442551296,-1.8106257387 H,0,3.5084824296,-0.0004017308,0.1191947922 O,0,1.8230223477,-1.1481485687,-0.249293286 O,0,1.8232639988,1.1478383345,-0.2488580927 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5582 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5151 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0989 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0955 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5151 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0955 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0989 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,17) 2.3155 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4078 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3866 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0883 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.3155 calculate D2E/DX2 analytically ! ! R17 R(8,18) 2.3514 calculate D2E/DX2 analytically ! ! R18 R(13,18) 2.3514 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) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.7309 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.2787 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 111.6634 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 107.682 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 109.4984 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 105.6677 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.731 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 111.6634 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 109.2788 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.4983 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 107.6819 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 105.6678 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.2453 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 115.5321 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 93.7303 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 119.2243 calculate D2E/DX2 analytically ! ! A17 A(4,3,17) 98.9713 calculate D2E/DX2 analytically ! ! A18 A(9,3,17) 99.6522 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 118.4533 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 120.2861 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 119.7792 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 118.4536 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 119.7792 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 120.286 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.2457 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 115.5323 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 93.7296 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 119.2245 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 98.9705 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 99.6521 calculate D2E/DX2 analytically ! ! A31 A(2,8,18) 123.5209 calculate D2E/DX2 analytically ! ! A32 A(1,13,18) 123.5205 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.0597 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.8876 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.8875 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.7872 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.7871 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.3902 calculate D2E/DX2 analytically ! ! A39 A(6,16,17) 106.8169 calculate D2E/DX2 analytically ! ! A40 A(6,16,19) 88.4736 calculate D2E/DX2 analytically ! ! A41 A(6,16,23) 106.8883 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.1082 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 108.9957 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 114.278 calculate D2E/DX2 analytically ! ! A45 A(3,17,16) 106.8176 calculate D2E/DX2 analytically ! ! A46 A(3,17,20) 88.4752 calculate D2E/DX2 analytically ! ! A47 A(3,17,22) 106.8886 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.1074 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 108.9952 calculate D2E/DX2 analytically ! ! A50 A(20,17,22) 114.2776 calculate D2E/DX2 analytically ! ! A51 A(8,18,13) 60.439 calculate D2E/DX2 analytically ! ! A52 A(8,18,15) 104.4812 calculate D2E/DX2 analytically ! ! A53 A(13,18,15) 104.4811 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 106.883 calculate D2E/DX2 analytically ! ! A55 A(15,23,16) 106.8829 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0006 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 123.7663 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -119.6963 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 119.6976 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -116.5367 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) 0.0007 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -123.7652 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) 0.0005 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,14) 116.5379 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 32.6219 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -172.5748 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,16) -70.0218 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -87.9937 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 66.8097 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,16) 169.3626 calculate D2E/DX2 analytically ! ! D16 D(13,1,6,5) 157.5768 calculate D2E/DX2 analytically ! ! D17 D(13,1,6,12) -47.6198 calculate D2E/DX2 analytically ! ! D18 D(13,1,6,16) 54.9331 calculate D2E/DX2 analytically ! ! D19 D(2,1,13,18) 24.116 calculate D2E/DX2 analytically ! ! D20 D(6,1,13,18) -101.455 calculate D2E/DX2 analytically ! ! D21 D(7,1,13,18) 142.8258 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -32.6232 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,9) 172.5754 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,17) 70.0219 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,4) -157.578 calculate D2E/DX2 analytically ! ! D26 D(8,2,3,9) 47.6205 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,17) -54.933 calculate D2E/DX2 analytically ! ! D28 D(14,2,3,4) 87.9924 calculate D2E/DX2 analytically ! ! D29 D(14,2,3,9) -66.8091 calculate D2E/DX2 analytically ! ! D30 D(14,2,3,17) -169.3626 calculate D2E/DX2 analytically ! ! D31 D(1,2,8,18) -24.117 calculate D2E/DX2 analytically ! ! D32 D(3,2,8,18) 101.454 calculate D2E/DX2 analytically ! ! D33 D(14,2,8,18) -142.827 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 34.4408 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) -159.4718 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,5) -171.6766 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,10) -5.5892 calculate D2E/DX2 analytically ! ! D38 D(17,3,4,5) -65.248 calculate D2E/DX2 analytically ! ! D39 D(17,3,4,10) 100.8394 calculate D2E/DX2 analytically ! ! D40 D(2,3,17,16) -64.8979 calculate D2E/DX2 analytically ! ! D41 D(2,3,17,20) 166.6072 calculate D2E/DX2 analytically ! ! D42 D(2,3,17,22) 51.6614 calculate D2E/DX2 analytically ! ! D43 D(4,3,17,16) 56.5227 calculate D2E/DX2 analytically ! ! D44 D(4,3,17,20) -71.9721 calculate D2E/DX2 analytically ! ! D45 D(4,3,17,22) 173.082 calculate D2E/DX2 analytically ! ! D46 D(9,3,17,16) 178.4083 calculate D2E/DX2 analytically ! ! D47 D(9,3,17,20) 49.9134 calculate D2E/DX2 analytically ! ! D48 D(9,3,17,22) -65.0324 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) -0.0007 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,11) 166.1597 calculate D2E/DX2 analytically ! ! D51 D(10,4,5,6) -166.1605 calculate D2E/DX2 analytically ! ! D52 D(10,4,5,11) -0.0001 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -34.4395 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) 171.6759 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,16) 65.2479 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,1) 159.4725 calculate D2E/DX2 analytically ! ! D57 D(11,5,6,12) 5.5879 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,16) -100.8401 calculate D2E/DX2 analytically ! ! D59 D(1,6,16,17) 64.8983 calculate D2E/DX2 analytically ! ! D60 D(1,6,16,19) -166.6067 calculate D2E/DX2 analytically ! ! D61 D(1,6,16,23) -51.661 calculate D2E/DX2 analytically ! ! D62 D(5,6,16,17) -56.5224 calculate D2E/DX2 analytically ! ! D63 D(5,6,16,19) 71.9725 calculate D2E/DX2 analytically ! ! D64 D(5,6,16,23) -173.0818 calculate D2E/DX2 analytically ! ! D65 D(12,6,16,17) -178.4078 calculate D2E/DX2 analytically ! ! D66 D(12,6,16,19) -49.9129 calculate D2E/DX2 analytically ! ! D67 D(12,6,16,23) 65.0328 calculate D2E/DX2 analytically ! ! D68 D(2,8,18,13) 26.0693 calculate D2E/DX2 analytically ! ! D69 D(2,8,18,15) -72.5825 calculate D2E/DX2 analytically ! ! D70 D(1,13,18,8) -26.0688 calculate D2E/DX2 analytically ! ! D71 D(1,13,18,15) 72.5833 calculate D2E/DX2 analytically ! ! D72 D(21,15,18,8) -148.6794 calculate D2E/DX2 analytically ! ! D73 D(21,15,18,13) 148.679 calculate D2E/DX2 analytically ! ! D74 D(22,15,18,8) -27.6592 calculate D2E/DX2 analytically ! ! D75 D(22,15,18,13) -90.3008 calculate D2E/DX2 analytically ! ! D76 D(23,15,18,8) 90.3006 calculate D2E/DX2 analytically ! ! D77 D(23,15,18,13) 27.659 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,17) 110.4617 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,17) -128.3543 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,17) -9.035 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,16) -110.4622 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,16) 128.3541 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,16) 9.0346 calculate D2E/DX2 analytically ! ! D84 D(6,16,17,3) -0.0001 calculate D2E/DX2 analytically ! ! D85 D(6,16,17,20) 101.1743 calculate D2E/DX2 analytically ! ! D86 D(6,16,17,22) -115.1518 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,3) -101.1721 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) 0.0023 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,22) 143.6762 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,3) 115.1511 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,20) -143.6745 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) -0.0006 calculate D2E/DX2 analytically ! ! D93 D(6,16,23,15) 109.4624 calculate D2E/DX2 analytically ! ! D94 D(17,16,23,15) -5.6427 calculate D2E/DX2 analytically ! ! D95 D(19,16,23,15) -154.4297 calculate D2E/DX2 analytically ! ! D96 D(3,17,22,15) -109.4622 calculate D2E/DX2 analytically ! ! D97 D(16,17,22,15) 5.6436 calculate D2E/DX2 analytically ! ! D98 D(20,17,22,15) 154.428 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 -0.729497 0.778878 1.440732 2 6 0 -0.729656 -0.779280 1.440435 3 6 0 -1.176189 -1.364430 0.116131 4 6 0 -2.118430 -0.703542 -0.657258 5 6 0 -2.118286 0.704214 -0.656991 6 6 0 -1.175924 1.364622 0.116658 7 1 0 -1.419079 1.141616 2.215627 8 1 0 0.253153 -1.183852 1.706165 9 1 0 -1.073988 -2.444590 0.021905 10 1 0 -2.684025 -1.243854 -1.413935 11 1 0 -2.683770 1.244928 -1.413464 12 1 0 -1.073496 2.444796 0.022833 13 1 0 0.253398 1.183149 1.706607 14 1 0 -1.419321 -1.142173 2.215183 15 6 0 2.431850 -0.000331 0.334758 16 6 0 0.739892 0.694709 -0.997986 17 6 0 0.739737 -0.694508 -0.998245 18 1 0 2.264952 -0.000518 1.420667 19 1 0 0.460041 1.344833 -1.810104 20 1 0 0.459771 -1.344255 -1.810626 21 1 0 3.508482 -0.000402 0.119195 22 8 0 1.823022 -1.148149 -0.249293 23 8 0 1.823264 1.147838 -0.248858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558158 0.000000 3 C 2.558880 1.515114 0.000000 4 C 2.920320 2.516892 1.386623 0.000000 5 C 2.516893 2.920316 2.400948 1.407756 0.000000 6 C 1.515112 2.558878 2.729051 2.400950 1.386620 7 H 1.098892 2.183132 3.278283 3.485279 2.988670 8 H 2.210965 1.095539 2.145655 3.382436 3.843569 9 H 3.538714 2.214509 1.089069 2.140881 3.386212 10 H 4.007586 3.490388 2.151560 1.088299 2.165177 11 H 3.490389 4.007582 3.379528 2.165177 1.088299 12 H 2.214510 3.538713 3.811751 3.386213 2.140881 13 H 1.095540 2.210966 3.326182 3.843570 3.382434 14 H 2.183132 1.098892 2.124742 2.988657 3.485266 15 C 3.438671 3.438663 3.863484 4.709952 4.709956 16 C 2.848427 3.205950 3.025339 3.200188 2.878463 17 C 3.205952 2.848415 2.315470 2.878450 3.200184 18 H 3.094283 3.094275 3.924732 4.901638 4.901641 19 H 3.507597 4.061187 3.705095 3.489040 2.896176 20 H 4.061205 3.507610 2.527680 2.896185 3.489052 21 H 4.507129 4.507122 4.879214 5.723585 5.723589 22 O 3.617316 3.083410 3.029122 3.987375 4.373943 23 O 3.083413 3.617305 3.929558 4.373940 3.987379 6 7 8 9 10 6 C 0.000000 7 H 2.124742 0.000000 8 H 3.326186 2.909246 0.000000 9 H 3.811754 4.218102 2.487468 0.000000 10 H 3.379530 4.523746 4.285515 2.468932 0.000000 11 H 2.151557 3.844531 4.925096 4.273667 2.488782 12 H 1.089069 2.574112 4.214344 4.889386 4.273668 13 H 2.145655 1.748715 2.367001 4.214340 4.925096 14 H 3.278272 2.283788 1.748716 2.574105 3.844517 15 C 3.863508 4.435241 2.833407 4.285228 5.547652 16 C 2.315505 3.897203 3.328414 3.766369 3.956544 17 C 3.025357 4.284952 2.791067 2.719024 3.492381 18 H 3.924752 3.938085 2.351409 4.367899 5.837227 19 H 2.527684 4.447347 4.336034 4.479869 4.091869 20 H 3.705123 5.091203 3.526505 2.630840 3.170315 21 H 4.879238 5.475408 3.810013 5.194473 6.499523 22 O 3.929582 4.672266 2.507904 3.185432 4.656074 23 O 3.029146 4.072654 3.424054 4.623086 5.233856 11 12 13 14 15 11 H 0.000000 12 H 2.468929 0.000000 13 H 4.285512 2.487468 0.000000 14 H 4.523733 4.218096 2.909254 0.000000 15 C 5.547658 4.285252 2.833416 4.435236 0.000000 16 C 3.492395 2.719053 2.791070 4.284949 2.263185 17 C 3.956542 3.766383 3.328415 3.897186 2.263189 18 H 5.837232 4.367921 2.351420 3.938083 1.098660 19 H 3.170308 2.630839 3.526485 5.091182 3.209038 20 H 4.091877 4.479887 4.336045 4.447354 3.209034 21 H 6.499529 5.194498 3.810019 5.475405 1.098001 22 O 5.233860 4.623107 3.424064 4.072649 1.424525 23 O 4.656081 3.185457 2.507902 4.672259 1.424527 16 17 18 19 20 16 C 0.000000 17 C 1.389217 0.000000 18 H 2.942623 2.942625 0.000000 19 H 1.077271 2.212748 3.937708 0.000000 20 H 2.212742 1.077272 3.937710 2.689088 0.000000 21 H 3.065349 3.065356 1.800055 3.850304 3.850297 22 O 2.264914 1.392920 2.073915 3.241728 2.081987 23 O 1.392915 2.264918 2.073915 2.081987 3.241722 21 22 23 21 H 0.000000 22 O 2.072168 0.000000 23 O 2.072168 2.295987 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 -0.792595 0.779103 1.416698 2 6 0 -0.792585 -0.779055 1.416720 3 6 0 -1.193973 -1.364525 0.078182 4 6 0 -2.109562 -0.703899 -0.726798 5 6 0 -2.109571 0.703857 -0.726819 6 6 0 -1.194005 1.364526 0.078148 7 1 0 -1.508049 1.141924 2.167730 8 1 0 0.180707 -1.183466 1.715651 9 1 0 -1.088531 -2.444694 -0.012305 10 1 0 -2.649163 -1.244427 -1.502074 11 1 0 -2.649178 1.244355 -1.502113 12 1 0 -1.088569 2.444692 -0.012382 13 1 0 0.180695 1.183535 1.715608 14 1 0 -1.508043 -1.141864 2.167754 15 6 0 2.404458 0.000012 0.418534 16 6 0 0.758513 0.694594 -0.970865 17 6 0 0.758509 -0.694624 -0.970840 18 1 0 2.200897 0.000029 1.498171 19 1 0 0.506248 1.344520 -1.792126 20 1 0 0.506269 -1.344568 -1.792096 21 1 0 3.487770 0.000014 0.239539 22 8 0 1.815867 -1.147992 -0.185552 23 8 0 1.815860 1.147995 -0.185588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100537 1.0126951 0.9486292 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 650.5228748257 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: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 2\exo\TS_b3lyp.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=164757679. 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) = -500.488668970 A.U. after 1 cycles NFock= 1 Conv=0.40D-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. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.74D-13 9.92D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.43D-16 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 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 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 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 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31851 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 5.060547 0.333676 -0.033026 -0.031229 -0.023524 0.374484 2 C 0.333676 5.060549 0.374482 -0.023524 -0.031230 -0.033027 3 C -0.033026 0.374482 4.999294 0.553368 -0.043949 -0.022705 4 C -0.031229 -0.023524 0.553368 4.906279 0.509960 -0.043950 5 C -0.023524 -0.031230 -0.043949 0.509960 4.906268 0.553374 6 C 0.374484 -0.033027 -0.022705 -0.043950 0.553374 4.999289 7 H 0.375827 -0.034063 0.002384 0.001689 -0.005866 -0.039440 8 H -0.027674 0.352751 -0.033808 0.003494 0.001073 0.001388 9 H 0.005215 -0.051198 0.361915 -0.042416 0.007379 0.000137 10 H -0.000156 0.005698 -0.052127 0.367132 -0.051749 0.006076 11 H 0.005698 -0.000156 0.006076 -0.051749 0.367131 -0.052127 12 H -0.051198 0.005215 0.000137 0.007379 -0.042416 0.361915 13 H 0.352751 -0.027674 0.001388 0.001073 0.003494 -0.033808 14 H -0.034063 0.375827 -0.039440 -0.005867 0.001689 0.002384 15 C -0.000445 -0.000445 0.000261 -0.000126 -0.000126 0.000261 16 C -0.004123 -0.014420 -0.006324 -0.022839 -0.016900 0.109698 17 C -0.014419 -0.004124 0.109702 -0.016903 -0.022838 -0.006324 18 H 0.000522 0.000522 0.000713 -0.000061 -0.000061 0.000713 19 H 0.000462 0.000286 0.001041 0.002108 -0.004215 -0.018640 20 H 0.000286 0.000462 -0.018641 -0.004215 0.002108 0.001041 21 H 0.000065 0.000065 -0.000074 0.000006 0.000006 -0.000074 22 O 0.000320 -0.004492 -0.010800 0.000580 0.000474 -0.000388 23 O -0.004492 0.000320 -0.000388 0.000474 0.000580 -0.010800 7 8 9 10 11 12 1 C 0.375827 -0.027674 0.005215 -0.000156 0.005698 -0.051198 2 C -0.034063 0.352751 -0.051198 0.005698 -0.000156 0.005215 3 C 0.002384 -0.033808 0.361915 -0.052127 0.006076 0.000137 4 C 0.001689 0.003494 -0.042416 0.367132 -0.051749 0.007379 5 C -0.005866 0.001073 0.007379 -0.051749 0.367131 -0.042416 6 C -0.039440 0.001388 0.000137 0.006076 -0.052127 0.361915 7 H 0.602107 0.004406 -0.000112 -0.000001 -0.000050 -0.000656 8 H 0.004406 0.605943 -0.000666 -0.000199 0.000017 -0.000156 9 H -0.000112 -0.000666 0.613630 -0.007993 -0.000145 -0.000004 10 H -0.000001 -0.000199 -0.007993 0.624216 -0.007408 -0.000145 11 H -0.000050 0.000017 -0.000145 -0.007408 0.624217 -0.007993 12 H -0.000656 -0.000156 -0.000004 -0.000145 -0.007993 0.613630 13 H -0.042573 -0.012410 -0.000156 0.000017 -0.000199 -0.000666 14 H -0.012450 -0.042573 -0.000656 -0.000050 -0.000001 -0.000112 15 C -0.000014 -0.000290 -0.000038 0.000000 0.000000 -0.000038 16 C 0.002065 0.000554 0.001100 -0.000074 0.000631 -0.008907 17 C 0.000341 -0.010501 -0.008907 0.000631 -0.000074 0.001100 18 H 0.000088 -0.001799 0.000009 0.000000 0.000000 0.000009 19 H -0.000059 -0.000050 -0.000034 0.000020 0.000298 -0.000380 20 H 0.000003 0.000522 -0.000380 0.000298 0.000020 -0.000034 21 H -0.000002 0.000258 0.000000 0.000000 0.000000 0.000000 22 O -0.000028 0.013071 0.000524 -0.000014 0.000001 -0.000011 23 O 0.000029 0.000123 -0.000011 0.000001 -0.000014 0.000524 13 14 15 16 17 18 1 C 0.352751 -0.034063 -0.000445 -0.004123 -0.014419 0.000522 2 C -0.027674 0.375827 -0.000445 -0.014420 -0.004124 0.000522 3 C 0.001388 -0.039440 0.000261 -0.006324 0.109702 0.000713 4 C 0.001073 -0.005867 -0.000126 -0.022839 -0.016903 -0.000061 5 C 0.003494 0.001689 -0.000126 -0.016900 -0.022838 -0.000061 6 C -0.033808 0.002384 0.000261 0.109698 -0.006324 0.000713 7 H -0.042573 -0.012450 -0.000014 0.002065 0.000341 0.000088 8 H -0.012410 -0.042573 -0.000290 0.000554 -0.010501 -0.001799 9 H -0.000156 -0.000656 -0.000038 0.001100 -0.008907 0.000009 10 H 0.000017 -0.000050 0.000000 -0.000074 0.000631 0.000000 11 H -0.000199 -0.000001 0.000000 0.000631 -0.000074 0.000000 12 H -0.000666 -0.000112 -0.000038 -0.008907 0.001100 0.000009 13 H 0.605943 0.004406 -0.000290 -0.010501 0.000554 -0.001799 14 H 0.004406 0.602106 -0.000014 0.000341 0.002065 0.000088 15 C -0.000290 -0.000014 4.669088 -0.058170 -0.058170 0.360629 16 C -0.010501 0.000341 -0.058170 4.923709 0.490186 0.004885 17 C 0.000554 0.002065 -0.058170 0.490186 4.923714 0.004884 18 H -0.001799 0.000088 0.360629 0.004885 0.004884 0.665397 19 H 0.000522 0.000003 0.005648 0.381023 -0.042181 -0.000394 20 H -0.000050 -0.000059 0.005648 -0.042181 0.381023 -0.000394 21 H 0.000258 -0.000002 0.366200 0.003980 0.003981 -0.072749 22 O 0.000123 0.000029 0.255635 -0.039161 0.230628 -0.050904 23 O 0.013071 -0.000028 0.255633 0.230630 -0.039161 -0.050903 19 20 21 22 23 1 C 0.000462 0.000286 0.000065 0.000320 -0.004492 2 C 0.000286 0.000462 0.000065 -0.004492 0.000320 3 C 0.001041 -0.018641 -0.000074 -0.010800 -0.000388 4 C 0.002108 -0.004215 0.000006 0.000580 0.000474 5 C -0.004215 0.002108 0.000006 0.000474 0.000580 6 C -0.018640 0.001041 -0.000074 -0.000388 -0.010800 7 H -0.000059 0.000003 -0.000002 -0.000028 0.000029 8 H -0.000050 0.000522 0.000258 0.013071 0.000123 9 H -0.000034 -0.000380 0.000000 0.000524 -0.000011 10 H 0.000020 0.000298 0.000000 -0.000014 0.000001 11 H 0.000298 0.000020 0.000000 0.000001 -0.000014 12 H -0.000380 -0.000034 0.000000 -0.000011 0.000524 13 H 0.000522 -0.000050 0.000258 0.000123 0.013071 14 H 0.000003 -0.000059 -0.000002 0.000029 -0.000028 15 C 0.005648 0.005648 0.366200 0.255635 0.255633 16 C 0.381023 -0.042181 0.003980 -0.039161 0.230630 17 C -0.042181 0.381023 0.003981 0.230628 -0.039161 18 H -0.000394 -0.000394 -0.072749 -0.050904 -0.050903 19 H 0.540721 -0.000192 0.000082 0.002500 -0.036733 20 H -0.000192 0.540724 0.000082 -0.036734 0.002500 21 H 0.000082 0.000082 0.618341 -0.035478 -0.035478 22 O 0.002500 -0.036734 -0.035478 8.190599 -0.042474 23 O -0.036733 0.002500 -0.035478 -0.042474 8.190595 Mulliken charges: 1 1 C -0.285505 2 C -0.285503 3 C -0.149478 4 C -0.110661 5 C -0.110661 6 C -0.149477 7 H 0.146377 8 H 0.146524 9 H 0.122807 10 H 0.115826 11 H 0.115826 12 H 0.122806 13 H 0.146524 14 H 0.146377 15 C 0.199161 16 C 0.074799 17 C 0.074795 18 H 0.140604 19 H 0.168163 20 H 0.168162 21 H 0.150533 22 O -0.474000 23 O -0.473997 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007396 2 C 0.007397 3 C -0.026671 4 C 0.005165 5 C 0.005165 6 C -0.026671 15 C 0.490298 16 C 0.242962 17 C 0.242957 22 O -0.474000 23 O -0.473997 APT charges: 1 1 C 0.068952 2 C 0.068951 3 C 0.123526 4 C -0.099200 5 C -0.099182 6 C 0.123515 7 H -0.041902 8 H -0.021301 9 H -0.027096 10 H 0.001912 11 H 0.001911 12 H -0.027097 13 H -0.021301 14 H -0.041901 15 C 0.788442 16 C 0.345785 17 C 0.345773 18 H -0.070682 19 H 0.008125 20 H 0.008123 21 H -0.078392 22 O -0.678475 23 O -0.678486 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005749 2 C 0.005749 3 C 0.096430 4 C -0.097288 5 C -0.097271 6 C 0.096418 15 C 0.639368 16 C 0.353910 17 C 0.353896 22 O -0.678475 23 O -0.678486 Electronic spatial extent (au): = 1462.9361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2919 Y= 0.0000 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= 0.0001 XZ= 2.5914 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0001 XZ= 2.5914 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3441 YYY= -0.0002 ZZZ= -4.5868 XYY= -4.5873 XXY= 0.0003 XXZ= 2.3254 XZZ= 4.2953 YZZ= 0.0001 YYZ= -4.6289 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3991 YYYY= -454.0307 ZZZZ= -400.8075 XXXY= 0.0007 XXXZ= 25.2344 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4106 ZZZY= -0.0004 XXYY= -270.3237 XXZZ= -230.4653 YYZZ= -137.0199 XXYZ= 0.0004 YYXZ= 2.4751 ZZXY= -0.0001 N-N= 6.505228748257D+02 E-N=-2.466014314849D+03 KE= 4.958562939770D+02 Exact polarizability: 121.195 0.000 96.577 6.400 0.000 86.091 Approx polarizability: 204.024 0.001 180.116 8.212 0.000 127.239 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 --- -528.9554 -6.1596 -0.0006 0.0005 0.0008 2.3544 Low frequencies --- 12.7534 98.5145 123.2510 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5914827 5.1139859 9.0106140 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 -- -528.9553 98.5089 123.2467 Red. masses -- 6.9477 4.2688 2.4715 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4146 0.0098 10.0880 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.07 -0.15 0.02 -0.03 0.00 0.04 2 6 0.00 0.00 0.02 -0.07 -0.15 -0.02 -0.03 0.00 0.04 3 6 0.33 0.08 -0.14 -0.19 -0.06 -0.01 0.01 0.00 0.03 4 6 0.01 0.06 -0.03 -0.08 0.09 -0.02 0.02 0.00 0.02 5 6 0.01 -0.06 -0.03 0.08 0.09 0.02 0.02 0.00 0.02 6 6 0.33 -0.08 -0.14 0.19 -0.06 0.01 0.01 0.00 0.03 7 1 -0.11 0.02 -0.10 0.07 -0.10 -0.02 -0.06 -0.01 0.02 8 1 -0.03 0.01 0.14 -0.09 -0.24 -0.08 -0.04 -0.01 0.08 9 1 0.16 0.06 -0.05 -0.31 -0.06 -0.07 0.02 0.00 0.03 10 1 -0.16 -0.01 0.14 -0.14 0.17 -0.03 0.03 0.00 0.01 11 1 -0.16 0.01 0.14 0.14 0.17 0.03 0.03 0.00 0.01 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 -0.11 -0.02 -0.10 -0.07 -0.10 0.02 -0.06 0.01 0.02 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 -- 135.1221 172.9582 199.8771 Red. masses -- 4.5113 4.0381 1.8502 Frc consts -- 0.0485 0.0712 0.0435 IR Inten -- 0.0263 0.4461 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 2 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 3 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 4 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 5 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 6 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 7 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 8 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 9 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 10 1 0.16 0.05 -0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 11 1 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 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 -0.20 -0.04 -0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 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 -- 244.3123 278.3906 369.6467 Red. masses -- 6.9596 4.5422 3.0235 Frc consts -- 0.2447 0.2074 0.2434 IR Inten -- 0.3916 0.2555 0.6290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 2 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 3 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 4 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 5 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 6 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 7 1 -0.05 0.01 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 8 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 9 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 10 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 11 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 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 0.01 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 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 -- 507.8304 539.4906 592.9269 Red. masses -- 4.7183 4.0273 3.8953 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5671 0.8417 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 0.05 -0.03 -0.15 -0.16 -0.01 -0.06 -0.04 2 6 -0.02 0.11 -0.05 0.03 -0.15 0.16 0.01 -0.06 0.04 3 6 -0.11 -0.05 0.02 0.02 0.03 0.14 0.10 0.03 0.01 4 6 0.14 -0.04 -0.20 0.21 0.14 0.00 -0.04 0.06 0.16 5 6 -0.14 -0.04 0.20 -0.21 0.14 0.00 0.04 0.06 -0.16 6 6 0.11 -0.05 -0.02 -0.02 0.03 -0.14 -0.10 0.03 -0.01 7 1 -0.10 0.10 -0.06 -0.09 -0.09 -0.25 0.17 -0.03 0.11 8 1 0.02 0.10 -0.17 0.08 -0.09 0.12 -0.05 -0.08 0.25 9 1 0.03 -0.03 0.06 -0.01 0.05 -0.10 -0.05 0.02 -0.02 10 1 0.31 0.03 -0.37 0.45 0.05 -0.11 -0.18 -0.04 0.33 11 1 -0.31 0.03 0.37 -0.45 0.05 0.11 0.18 -0.04 -0.33 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 0.10 0.10 0.06 0.09 -0.09 0.25 -0.17 -0.03 -0.11 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 0.24 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 -- 595.6484 707.4187 745.6971 Red. masses -- 5.4321 1.2354 5.6449 Frc consts -- 1.1355 0.3643 1.8494 IR Inten -- 0.8931 31.6179 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 2 6 0.05 0.05 0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 3 6 -0.02 0.31 0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 4 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 5 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 6 6 -0.02 -0.31 0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 7 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 8 1 0.09 -0.04 -0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 9 1 -0.04 0.30 0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 10 1 -0.03 -0.21 -0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 11 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 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 0.14 -0.11 0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 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 -0.07 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 0.20 0.00 -0.14 -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 -- 782.9357 811.9936 834.9587 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7149 0.0035 19.2611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 -0.03 0.02 0.03 0.02 -0.01 -0.06 2 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 -0.02 -0.01 0.06 3 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 -0.02 0.02 0.01 4 6 -0.03 0.00 0.03 0.10 0.04 -0.02 -0.06 -0.01 0.00 5 6 -0.03 0.00 0.03 -0.10 0.04 0.02 0.06 -0.01 0.00 6 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 0.02 0.02 -0.01 7 1 0.15 0.12 0.15 0.06 0.03 0.11 -0.07 0.02 -0.15 8 1 0.07 0.09 -0.16 0.00 0.04 0.10 0.03 0.01 -0.05 9 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 0.17 0.05 -0.10 10 1 0.22 0.09 -0.21 -0.15 0.00 0.17 0.14 0.04 -0.18 11 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 -0.14 0.04 0.18 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 0.15 -0.12 0.15 -0.06 0.03 -0.11 0.07 0.02 0.15 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 -- 840.1825 855.6425 875.7954 Red. masses -- 2.2424 1.4325 3.2583 Frc consts -- 0.9326 0.6179 1.4725 IR Inten -- 0.0202 0.2020 20.3065 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 0.10 -0.04 0.06 0.08 -0.02 0.01 -0.01 2 6 0.11 -0.14 0.10 -0.04 -0.06 0.08 0.02 0.01 0.01 3 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 4 6 -0.05 -0.01 -0.05 0.02 -0.01 -0.04 0.04 0.02 -0.03 5 6 -0.05 0.01 -0.05 0.02 0.01 -0.04 -0.04 0.02 0.03 6 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 7 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 8 1 -0.08 -0.41 0.35 0.13 0.17 -0.17 0.01 0.04 0.05 9 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 10 1 -0.03 0.02 -0.09 -0.26 0.01 0.14 -0.13 0.01 0.10 11 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 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 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 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 948.4788 961.8780 Red. masses -- 2.2220 3.1703 1.2945 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6382 48.5513 1.5839 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 2 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 3 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 4 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 5 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 6 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 7 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 8 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 9 1 -0.05 0.11 0.25 0.05 -0.02 -0.08 0.50 0.07 -0.15 10 1 0.22 -0.24 0.07 -0.22 0.04 0.11 -0.24 -0.10 0.20 11 1 -0.22 -0.24 -0.07 0.22 0.04 -0.11 -0.24 0.10 0.20 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 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.02 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 1006.9274 1012.1109 Red. masses -- 1.7851 5.4115 1.7602 Frc consts -- 0.9743 3.2327 1.0624 IR Inten -- 12.8718 19.5945 7.3856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.06 0.01 -0.02 -0.01 -0.02 -0.03 -0.08 2 6 0.02 0.04 -0.06 0.01 0.02 -0.01 0.02 -0.03 0.08 3 6 0.01 -0.10 -0.02 -0.02 -0.03 0.04 0.05 0.09 -0.04 4 6 -0.03 0.04 0.12 0.00 -0.01 -0.03 -0.08 -0.06 -0.05 5 6 0.03 0.04 -0.12 0.00 0.01 -0.03 0.08 -0.06 0.05 6 6 -0.01 -0.10 0.02 -0.02 0.03 0.04 -0.05 0.09 0.04 7 1 0.06 0.08 0.12 -0.04 -0.12 0.00 -0.01 -0.05 -0.06 8 1 -0.02 0.06 0.09 -0.02 -0.04 0.00 0.04 -0.01 0.05 9 1 -0.13 -0.11 -0.01 0.23 0.01 -0.02 -0.49 0.00 0.33 10 1 0.51 0.13 -0.33 -0.09 -0.01 0.04 0.15 0.02 -0.27 11 1 -0.51 0.13 0.33 -0.09 0.01 0.04 -0.15 0.02 0.27 12 1 0.13 -0.11 0.01 0.23 -0.01 -0.02 0.49 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 -0.06 0.08 -0.12 -0.04 0.12 0.00 0.01 -0.05 0.06 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 0.01 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 0.07 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 -- 1022.2488 1053.6154 1071.0830 Red. masses -- 2.7676 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3800 IR Inten -- 5.1595 5.9490 97.2703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 2 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 3 6 -0.05 0.13 0.02 0.07 -0.04 -0.05 -0.03 0.00 0.04 4 6 0.11 0.11 0.07 0.03 0.02 0.06 0.01 0.03 0.00 5 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 0.01 -0.03 0.00 6 6 -0.05 -0.13 0.02 -0.07 -0.04 0.05 -0.03 0.00 0.04 7 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 -0.12 0.05 8 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.06 9 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 10 1 -0.03 0.07 0.21 0.00 0.01 0.08 -0.05 0.08 0.01 11 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 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 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 0.12 0.05 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 1158.0979 Red. masses -- 3.1510 1.7231 1.4830 Frc consts -- 2.2270 1.2541 1.1719 IR Inten -- 0.6334 0.6261 6.9878 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.02 -0.11 0.05 0.00 0.00 0.00 2 6 -0.04 0.00 0.01 0.02 0.11 0.05 0.00 0.00 0.00 3 6 0.02 -0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 4 6 0.02 0.01 0.01 0.04 0.10 0.03 0.00 0.00 0.00 5 6 -0.02 0.01 -0.01 0.04 -0.10 0.03 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 -0.05 -0.01 -0.08 0.03 -0.24 0.11 0.01 -0.03 0.02 8 1 0.01 0.05 -0.09 0.01 0.16 0.12 -0.01 -0.03 -0.02 9 1 -0.04 -0.03 0.01 -0.10 0.03 -0.31 0.02 0.00 0.02 10 1 -0.01 0.01 0.02 -0.13 0.47 -0.10 -0.01 0.02 -0.01 11 1 0.01 0.01 -0.02 -0.13 -0.47 -0.10 -0.01 -0.02 -0.01 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 0.05 -0.01 0.08 0.03 0.24 0.11 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 -0.58 -0.12 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 -- 1184.5132 1184.7504 1206.1416 Red. masses -- 1.1412 1.1724 1.8395 Frc consts -- 0.9434 0.9696 1.5767 IR Inten -- 47.1690 0.0028 208.1148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 2 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 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 -0.01 -0.02 0.03 -0.02 0.00 -0.01 0.00 5 6 -0.01 -0.02 -0.01 0.02 0.03 0.02 0.00 0.01 0.00 6 6 0.02 0.00 0.01 -0.04 -0.04 -0.05 0.01 0.01 0.00 7 1 0.02 -0.03 0.05 0.01 -0.10 0.05 0.07 -0.27 0.20 8 1 -0.06 -0.29 -0.19 -0.01 -0.06 -0.04 -0.02 -0.01 -0.02 9 1 0.19 -0.02 0.37 0.29 -0.05 0.46 -0.10 0.00 -0.18 10 1 -0.17 0.38 -0.15 -0.16 0.36 -0.14 0.10 -0.23 0.09 11 1 -0.17 -0.38 -0.15 0.16 0.36 0.15 0.10 0.23 0.09 12 1 0.18 0.02 0.36 -0.30 -0.05 -0.46 -0.10 0.00 -0.18 13 1 -0.06 0.28 -0.19 0.01 -0.06 0.04 -0.02 0.01 -0.02 14 1 0.02 0.03 0.05 -0.01 -0.10 -0.05 0.07 0.27 0.20 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 0.00 -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 -- 1207.9845 1236.3025 1298.8936 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1259 3.1931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 0.02 2 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 -0.02 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 0.00 0.01 0.00 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 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 -0.10 0.41 -0.33 -0.04 0.51 -0.21 8 1 0.00 0.01 0.00 0.06 0.22 0.21 -0.07 -0.40 -0.14 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 -0.05 0.14 -0.05 -0.02 0.02 0.00 11 1 0.00 0.01 0.00 -0.05 -0.14 -0.05 0.02 0.02 0.00 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 -0.10 -0.41 -0.33 0.04 0.51 0.21 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 -- 1307.2532 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 0.01 -0.01 0.12 -0.08 -0.02 0.08 -0.06 2 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 0.02 0.08 0.06 3 6 0.00 0.00 0.00 0.05 0.02 0.10 0.02 -0.01 0.03 4 6 0.00 0.00 0.00 -0.05 0.05 -0.05 0.02 -0.04 0.02 5 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 -0.02 -0.04 -0.02 6 6 0.00 0.00 0.00 0.05 -0.02 0.10 -0.02 -0.01 -0.03 7 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 0.08 -0.24 0.19 8 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 -0.06 -0.36 -0.27 9 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.17 -0.01 -0.28 10 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 -0.11 0.24 -0.09 11 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 0.11 0.24 0.09 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 0.05 0.03 0.07 0.23 0.17 -0.08 -0.24 -0.18 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 1453.8152 1464.4747 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6842 IR Inten -- 2.7757 81.0211 4.2183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.09 0.01 -0.07 0.00 0.00 0.01 0.00 2 6 0.03 0.05 0.09 0.01 0.07 0.00 0.00 0.01 0.00 3 6 -0.04 -0.04 -0.09 0.02 -0.05 0.08 0.00 0.00 0.00 4 6 -0.01 0.06 0.00 -0.03 0.06 -0.03 0.00 0.00 0.00 5 6 0.01 0.06 0.00 -0.03 -0.06 -0.03 0.00 0.00 0.00 6 6 0.04 -0.04 0.09 0.02 0.05 0.08 0.00 0.00 0.00 7 1 0.07 -0.16 0.11 -0.02 0.24 -0.17 -0.02 -0.02 -0.01 8 1 -0.01 -0.24 -0.16 -0.07 -0.20 -0.11 -0.02 -0.05 0.00 9 1 0.21 -0.05 0.30 -0.04 -0.03 -0.27 0.01 0.00 0.00 10 1 0.20 -0.39 0.16 0.05 -0.07 0.00 0.00 -0.01 0.01 11 1 -0.20 -0.39 -0.16 0.05 0.07 0.00 0.00 -0.01 -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 -0.07 -0.16 -0.11 -0.02 -0.24 -0.17 0.02 -0.02 0.01 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 -- 1482.7938 1521.1311 1540.2699 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0692 1.3317 6.2178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 -0.01 -0.04 -0.05 2 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 -0.01 0.04 -0.05 3 6 0.09 0.00 0.12 -0.01 0.01 -0.01 0.02 -0.02 0.02 4 6 -0.02 -0.11 -0.03 0.02 -0.01 0.02 -0.02 0.06 -0.02 5 6 -0.02 0.11 -0.03 -0.02 -0.01 -0.02 -0.02 -0.06 -0.02 6 6 0.09 0.00 0.12 0.01 0.01 0.01 0.02 0.02 0.02 7 1 -0.06 0.05 -0.10 0.36 0.25 0.21 0.35 0.26 0.18 8 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 -0.23 -0.26 0.34 9 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 -0.02 -0.03 10 1 -0.20 0.23 -0.18 -0.02 0.06 -0.01 0.03 -0.05 0.02 11 1 -0.20 -0.23 -0.18 0.02 0.06 0.01 0.03 0.05 0.02 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 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 0.35 -0.26 0.18 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 1583.0279 1601.6586 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2847 1.6183 5.5122 IR Inten -- 8.0917 7.1359 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 2 6 0.01 0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 3 6 0.05 -0.08 0.06 0.00 0.00 0.00 0.14 -0.08 0.17 4 6 -0.07 0.22 -0.05 0.00 0.00 0.00 -0.16 0.12 -0.16 5 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 0.16 0.12 0.16 6 6 0.05 0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 7 1 -0.28 -0.09 -0.22 0.04 0.03 0.03 0.11 0.06 0.09 8 1 0.14 0.07 -0.37 -0.03 -0.04 0.03 0.04 0.01 -0.23 9 1 0.06 -0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 10 1 0.15 -0.21 0.10 0.00 0.00 0.00 0.09 -0.45 0.04 11 1 0.15 0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 -0.04 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 -0.28 0.09 -0.22 0.04 -0.03 0.03 -0.11 0.06 -0.09 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 -- 3017.3648 3020.9962 3036.2978 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5678 106.8191 72.4649 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 2 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.46 0.22 0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 8 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.46 0.22 -0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 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 -- 3061.2317 3069.1605 3087.4346 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3340 7.6703 35.9459 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.02 0.01 -0.06 -0.02 0.00 2 6 0.00 0.00 0.00 -0.06 0.02 -0.01 -0.06 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.07 0.04 0.08 0.12 -0.07 -0.14 8 1 0.06 -0.02 0.02 0.62 -0.25 0.18 0.60 -0.24 0.18 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 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.07 0.04 -0.08 0.12 0.07 -0.14 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 3159.2628 3171.8908 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9097 5.8046 49.5667 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 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 4 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.03 5 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.03 6 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 7 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 8 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 9 1 -0.05 0.50 0.04 -0.07 0.63 0.06 -0.05 0.49 0.04 10 1 -0.25 -0.25 -0.35 -0.15 -0.15 -0.21 0.25 0.25 0.36 11 1 0.25 -0.25 0.35 -0.15 0.15 -0.21 -0.25 0.25 -0.36 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 0.00 0.00 0.00 0.01 0.00 -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 -- 3185.8106 3290.8779 3307.6183 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7642 0.0867 1.5908 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 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.03 -0.04 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 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.01 -0.01 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 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.32 -0.32 0.45 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 0.01 0.00 -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 0.43 -0.53 20 1 0.00 0.00 0.00 -0.18 -0.43 -0.53 -0.18 -0.43 -0.53 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 -- 944.864121782.117021902.47278 X 0.99987 0.00000 0.01598 Y 0.00000 1.00000 0.00000 Z -0.01598 0.00000 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91005 1.01270 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.5 (Joules/Mol) 121.69731 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.32 194.41 248.85 287.58 (Kelvin) 351.51 400.54 531.84 730.65 776.21 853.09 857.00 1017.82 1072.89 1126.47 1168.28 1201.32 1208.83 1231.08 1260.07 1330.60 1364.65 1383.93 1384.80 1448.74 1456.20 1470.79 1515.92 1541.05 1575.81 1599.14 1666.24 1704.25 1704.59 1735.37 1738.02 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.57 2216.10 2243.86 2277.62 2304.43 4341.31 4346.53 4368.55 4404.42 4415.83 4442.12 4537.17 4545.47 4563.64 4583.67 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 23.563 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 Vibration 7 0.679 1.713 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.431393D-73 -73.365127 -168.929447 Total V=0 0.691059D+16 15.839515 36.471831 Vib (Bot) 0.913347D-87 -87.039364 -200.415543 Vib (Bot) 1 0.208394D+01 0.318885 0.734260 Vib (Bot) 2 0.165686D+01 0.219285 0.504921 Vib (Bot) 3 0.150678D+01 0.178049 0.409972 Vib (Bot) 4 0.116404D+01 0.065967 0.151895 Vib (Bot) 5 0.997637D+00 -0.001028 -0.002366 Vib (Bot) 6 0.800994D+00 -0.096371 -0.221902 Vib (Bot) 7 0.691204D+00 -0.160394 -0.369320 Vib (Bot) 8 0.492641D+00 -0.307470 -0.707975 Vib (Bot) 9 0.321382D+00 -0.492979 -1.135125 Vib (Bot) 10 0.293817D+00 -0.531924 -1.224800 Vib (Bot) 11 0.253665D+00 -0.595739 -1.371740 Vib (Bot) 12 0.251806D+00 -0.598934 -1.379097 Vib (V=0) 0.146311D+03 2.165277 4.985735 Vib (V=0) 1 0.264308D+01 0.422111 0.971946 Vib (V=0) 2 0.223066D+01 0.348433 0.802296 Vib (V=0) 3 0.208757D+01 0.319641 0.736000 Vib (V=0) 4 0.176688D+01 0.247207 0.569215 Vib (V=0) 5 0.161592D+01 0.208420 0.479905 Vib (V=0) 6 0.144424D+01 0.159640 0.367584 Vib (V=0) 7 0.135309D+01 0.131327 0.302391 Vib (V=0) 8 0.120192D+01 0.079876 0.183922 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033399 0.076904 Vib (V=0) 11 0.106067D+01 0.025579 0.058897 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640705D+06 5.806658 13.370325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006909 0.000005868 0.000012257 2 6 -0.000006935 -0.000005928 0.000011774 3 6 0.000011902 0.000009304 -0.000001937 4 6 -0.000001321 0.000011584 -0.000003686 5 6 -0.000002332 -0.000011666 -0.000003818 6 6 0.000013174 -0.000008939 -0.000002405 7 1 0.000003485 -0.000001355 0.000001173 8 1 0.000009383 -0.000005307 -0.000009010 9 1 -0.000002400 -0.000000373 -0.000004040 10 1 0.000000138 0.000000838 -0.000001012 11 1 0.000000064 -0.000000908 -0.000000925 12 1 -0.000002795 0.000000373 -0.000003761 13 1 0.000009136 0.000005198 -0.000009299 14 1 0.000003455 0.000001281 0.000001201 15 6 -0.000045041 -0.000000017 -0.000039753 16 6 -0.000003796 0.000030856 0.000015112 17 6 -0.000001972 -0.000030422 0.000014608 18 1 -0.000010240 0.000000011 -0.000004147 19 1 0.000003007 0.000001878 -0.000001947 20 1 0.000002461 -0.000002022 -0.000001477 21 1 -0.000001129 -0.000000107 -0.000003346 22 8 0.000014173 0.000052052 0.000017289 23 8 0.000014492 -0.000052198 0.000017150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052198 RMS 0.000014382 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044012 RMS 0.000006102 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: R10 R16 D89 D91 D98 1 -0.56539 -0.56537 -0.16958 0.16958 -0.14495 D95 D85 D87 R23 D34 1 0.14495 0.11838 -0.11838 0.11437 0.11052 Angle between quadratic step and forces= 82.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026430 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R2 2.86315 0.00000 0.00000 0.00002 0.00002 2.86316 R3 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R4 2.07027 0.00000 0.00000 0.00002 0.00001 2.07028 R5 2.86315 0.00000 0.00000 0.00001 0.00001 2.86316 R6 2.07027 0.00000 0.00000 0.00002 0.00002 2.07028 R7 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R8 2.62034 0.00001 0.00000 -0.00004 -0.00004 2.62029 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 4.37560 -0.00001 0.00000 0.00029 0.00029 4.37590 R11 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R12 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R13 2.62033 0.00001 0.00000 -0.00004 -0.00004 2.62029 R14 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R15 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R16 4.37567 -0.00001 0.00000 0.00023 0.00023 4.37590 R17 4.44352 0.00000 0.00000 -0.00236 -0.00236 4.44116 R18 4.44354 0.00000 0.00000 -0.00239 -0.00239 4.44116 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 2.69196 -0.00004 0.00000 -0.00017 -0.00017 2.69179 R22 2.69197 -0.00004 0.00000 -0.00017 -0.00017 2.69179 R23 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R24 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R25 2.63223 -0.00002 0.00000 -0.00003 -0.00003 2.63220 R26 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R27 2.63224 -0.00002 0.00000 -0.00003 -0.00003 2.63220 A1 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A2 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A3 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A4 1.87941 0.00000 0.00000 0.00006 0.00006 1.87947 A5 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A6 1.84425 0.00000 0.00000 0.00002 0.00002 1.84427 A7 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A8 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A9 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A10 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A11 1.87940 0.00000 0.00000 0.00006 0.00006 1.87947 A12 1.84425 0.00000 0.00000 0.00002 0.00002 1.84427 A13 2.09868 0.00000 0.00000 0.00010 0.00010 2.09878 A14 2.01641 0.00000 0.00000 0.00002 0.00002 2.01644 A15 1.63590 0.00000 0.00000 -0.00012 -0.00012 1.63578 A16 2.08086 0.00000 0.00000 -0.00004 -0.00004 2.08081 A17 1.72738 0.00000 0.00000 -0.00004 -0.00004 1.72734 A18 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A19 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A20 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A21 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A22 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A23 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A24 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A25 2.09868 0.00000 0.00000 0.00009 0.00009 2.09878 A26 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A27 1.63589 0.00000 0.00000 -0.00011 -0.00011 1.63578 A28 2.08086 0.00000 0.00000 -0.00005 -0.00005 2.08081 A29 1.72736 0.00000 0.00000 -0.00003 -0.00002 1.72734 A30 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A31 2.15585 -0.00001 0.00000 -0.00017 -0.00017 2.15568 A32 2.15584 -0.00001 0.00000 -0.00016 -0.00016 2.15568 A33 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A34 1.91790 0.00000 0.00000 -0.00002 -0.00002 1.91789 A35 1.91790 0.00000 0.00000 -0.00001 -0.00001 1.91789 A36 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A37 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A38 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A39 1.86431 0.00000 0.00000 -0.00001 -0.00001 1.86429 A40 1.54416 0.00000 0.00000 -0.00002 -0.00002 1.54414 A41 1.86555 0.00001 0.00000 0.00002 0.00002 1.86557 A42 2.21846 0.00000 0.00000 0.00008 0.00008 2.21853 A43 1.90233 -0.00001 0.00000 -0.00005 -0.00005 1.90228 A44 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A45 1.86432 0.00000 0.00000 -0.00003 -0.00003 1.86429 A46 1.54418 0.00000 0.00000 -0.00005 -0.00005 1.54414 A47 1.86556 0.00001 0.00000 0.00002 0.00002 1.86557 A48 2.21844 0.00000 0.00000 0.00009 0.00009 2.21853 A49 1.90233 -0.00001 0.00000 -0.00005 -0.00005 1.90228 A50 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A51 1.05486 0.00001 0.00000 0.00067 0.00067 1.05553 A52 1.82354 0.00000 0.00000 0.00044 0.00044 1.82398 A53 1.82354 0.00000 0.00000 0.00045 0.00045 1.82398 A54 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A55 1.86546 0.00001 0.00000 -0.00002 -0.00002 1.86544 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.16013 -0.00001 0.00000 -0.00014 -0.00014 2.15999 D3 -2.08909 0.00000 0.00000 -0.00009 -0.00009 -2.08918 D4 2.08912 0.00000 0.00000 0.00007 0.00007 2.08918 D5 -2.03395 0.00000 0.00000 -0.00006 -0.00006 -2.03401 D6 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D7 -2.16011 0.00001 0.00000 0.00012 0.00012 -2.15999 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 2.03397 0.00000 0.00000 0.00004 0.00004 2.03401 D10 0.56936 0.00000 0.00000 -0.00015 -0.00015 0.56921 D11 -3.01200 0.00000 0.00000 -0.00001 -0.00001 -3.01200 D12 -1.22211 0.00000 0.00000 -0.00008 -0.00008 -1.22219 D13 -1.53578 0.00000 0.00000 -0.00020 -0.00020 -1.53597 D14 1.16605 0.00000 0.00000 -0.00005 -0.00005 1.16600 D15 2.95594 0.00000 0.00000 -0.00012 -0.00012 2.95582 D16 2.75023 0.00000 0.00000 -0.00020 -0.00020 2.75003 D17 -0.83112 0.00000 0.00000 -0.00005 -0.00005 -0.83118 D18 0.95876 0.00000 0.00000 -0.00012 -0.00012 0.95864 D19 0.42090 0.00000 0.00000 -0.00059 -0.00059 0.42032 D20 -1.77072 0.00000 0.00000 -0.00052 -0.00052 -1.77124 D21 2.49278 0.00000 0.00000 -0.00055 -0.00055 2.49223 D22 -0.56938 0.00000 0.00000 0.00017 0.00017 -0.56921 D23 3.01201 0.00000 0.00000 -0.00001 -0.00001 3.01200 D24 1.22211 0.00000 0.00000 0.00007 0.00007 1.22219 D25 -2.75026 0.00000 0.00000 0.00022 0.00022 -2.75003 D26 0.83113 0.00000 0.00000 0.00004 0.00004 0.83118 D27 -0.95876 0.00000 0.00000 0.00012 0.00012 -0.95864 D28 1.53576 0.00000 0.00000 0.00022 0.00022 1.53597 D29 -1.16604 0.00000 0.00000 0.00004 0.00004 -1.16600 D30 -2.95593 0.00000 0.00000 0.00012 0.00012 -2.95582 D31 -0.42092 0.00000 0.00000 0.00061 0.00061 -0.42032 D32 1.77071 0.00000 0.00000 0.00053 0.00053 1.77124 D33 -2.49280 0.00000 0.00000 0.00057 0.00057 -2.49223 D34 0.60110 0.00000 0.00000 -0.00018 -0.00018 0.60093 D35 -2.78331 0.00000 0.00000 -0.00019 -0.00019 -2.78350 D36 -2.99632 0.00000 0.00000 0.00003 0.00003 -2.99630 D37 -0.09755 0.00000 0.00000 0.00001 0.00001 -0.09754 D38 -1.13879 0.00000 0.00000 -0.00004 -0.00004 -1.13883 D39 1.75998 0.00000 0.00000 -0.00005 -0.00005 1.75993 D40 -1.13268 0.00000 0.00000 -0.00006 -0.00006 -1.13274 D41 2.90784 0.00000 0.00000 -0.00013 -0.00013 2.90771 D42 0.90166 -0.00001 0.00000 -0.00012 -0.00012 0.90154 D43 0.98651 0.00000 0.00000 0.00001 0.00001 0.98652 D44 -1.25615 0.00000 0.00000 -0.00006 -0.00006 -1.25621 D45 3.02085 -0.00001 0.00000 -0.00005 -0.00005 3.02080 D46 3.11381 0.00000 0.00000 -0.00005 -0.00005 3.11376 D47 0.87115 0.00000 0.00000 -0.00013 -0.00013 0.87103 D48 -1.13503 -0.00001 0.00000 -0.00011 -0.00011 -1.13514 D49 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D50 2.90003 0.00000 0.00000 -0.00001 -0.00001 2.90002 D51 -2.90005 0.00000 0.00000 0.00002 0.00002 -2.90002 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -0.60108 0.00000 0.00000 0.00016 0.00016 -0.60093 D54 2.99631 0.00000 0.00000 -0.00001 -0.00001 2.99630 D55 1.13879 0.00000 0.00000 0.00004 0.00004 1.13883 D56 2.78332 0.00000 0.00000 0.00018 0.00018 2.78350 D57 0.09753 0.00000 0.00000 0.00001 0.00001 0.09754 D58 -1.75999 0.00000 0.00000 0.00006 0.00006 -1.75993 D59 1.13269 0.00000 0.00000 0.00005 0.00005 1.13274 D60 -2.90784 0.00000 0.00000 0.00012 0.00012 -2.90771 D61 -0.90166 0.00001 0.00000 0.00011 0.00011 -0.90154 D62 -0.98650 0.00000 0.00000 -0.00002 -0.00002 -0.98652 D63 1.25616 0.00000 0.00000 0.00006 0.00006 1.25621 D64 -3.02085 0.00001 0.00000 0.00004 0.00004 -3.02080 D65 -3.11380 0.00000 0.00000 0.00005 0.00005 -3.11376 D66 -0.87114 0.00000 0.00000 0.00012 0.00012 -0.87103 D67 1.13504 0.00001 0.00000 0.00011 0.00011 1.13514 D68 0.45500 0.00000 0.00000 -0.00057 -0.00057 0.45443 D69 -1.26680 0.00000 0.00000 -0.00097 -0.00097 -1.26777 D70 -0.45499 0.00000 0.00000 0.00056 0.00056 -0.45443 D71 1.26682 0.00000 0.00000 0.00095 0.00095 1.26777 D72 -2.59495 0.00000 0.00000 0.00042 0.00042 -2.59452 D73 2.59494 0.00000 0.00000 -0.00042 -0.00042 2.59452 D74 -0.48274 0.00000 0.00000 0.00043 0.00043 -0.48232 D75 -1.57605 -0.00001 0.00000 -0.00041 -0.00041 -1.57646 D76 1.57604 0.00001 0.00000 0.00042 0.00042 1.57646 D77 0.48274 0.00000 0.00000 -0.00042 -0.00042 0.48232 D78 1.92792 0.00000 0.00000 -0.00072 -0.00072 1.92720 D79 -2.24021 0.00000 0.00000 -0.00071 -0.00071 -2.24092 D80 -0.15769 0.00000 0.00000 -0.00070 -0.00070 -0.15839 D81 -1.92793 0.00000 0.00000 0.00073 0.00073 -1.92720 D82 2.24020 0.00000 0.00000 0.00072 0.00072 2.24092 D83 0.15768 0.00000 0.00000 0.00071 0.00071 0.15839 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 1.76582 0.00000 0.00000 -0.00004 -0.00004 1.76578 D86 -2.00978 -0.00001 0.00000 0.00002 0.00002 -2.00976 D87 -1.76579 0.00000 0.00000 0.00000 0.00000 -1.76578 D88 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D89 2.50762 0.00000 0.00000 0.00002 0.00002 2.50764 D90 2.00977 0.00001 0.00000 -0.00001 -0.00001 2.00976 D91 -2.50759 0.00000 0.00000 -0.00005 -0.00005 -2.50764 D92 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D93 1.91048 0.00000 0.00000 -0.00047 -0.00047 1.91001 D94 -0.09848 0.00000 0.00000 -0.00044 -0.00044 -0.09893 D95 -2.69531 0.00001 0.00000 -0.00049 -0.00049 -2.69580 D96 -1.91048 0.00000 0.00000 0.00047 0.00047 -1.91001 D97 0.09850 0.00000 0.00000 0.00043 0.00043 0.09893 D98 2.69528 -0.00001 0.00000 0.00052 0.00052 2.69580 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 26 13:30:56 2017.