Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13712. 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 08-Dec-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants \exo_b3lyp_tsberny.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 0.62807 -0.69965 -0.99706 C 0.62816 0.70112 -0.99571 C 2.36123 -0.00086 0.35899 H 3.40304 -0.00083 0.0116 H 2.21877 -0.00186 1.44727 O 1.69671 -1.16525 -0.19963 O 1.6973 1.16479 -0.19751 H 0.36743 -1.41532 -1.75335 H 0.36883 1.41806 -1.75136 C -2.02375 -0.70239 -0.70262 C -1.09476 -1.35474 0.10052 C -0.70334 -0.77116 1.43416 C -0.70284 0.76982 1.4348 C -1.09285 1.35466 0.10124 C -2.02296 0.70397 -0.70216 H -2.61859 -1.24686 -1.42907 H -0.93531 -2.4285 0.0069 H -1.42217 -1.14292 2.19408 H -1.42209 1.14143 2.19439 H -0.93273 2.42847 0.00863 H -2.61727 1.24963 -1.42811 H 0.28837 1.15934 1.7425 H 0.28789 -1.16159 1.74073 Add virtual bond connecting atoms C11 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms C14 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms H22 and H5 Dist= 4.29D+00. Add virtual bond connecting atoms H23 and H5 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4008 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4123 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0734 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1452 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4125 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0734 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.143 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0982 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0976 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.4524 calculate D2E/DX2 analytically ! ! R11 R(3,7) 1.4523 calculate D2E/DX2 analytically ! ! R12 R(5,22) 2.272 calculate D2E/DX2 analytically ! ! R13 R(5,23) 2.2714 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3905 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.4064 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0854 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.5074 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.541 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.1101 calculate D2E/DX2 analytically ! ! R21 R(12,23) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.5075 calculate D2E/DX2 analytically ! ! R23 R(13,19) 1.1101 calculate D2E/DX2 analytically ! ! R24 R(13,22) 1.1086 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.3907 calculate D2E/DX2 analytically ! ! R26 R(14,20) 1.0896 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0853 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.213 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 131.8707 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 107.7541 calculate D2E/DX2 analytically ! ! A4 A(6,1,8) 111.208 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 102.5986 calculate D2E/DX2 analytically ! ! A6 A(8,1,11) 87.8152 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 109.199 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 131.8517 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 107.7829 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 111.1874 calculate D2E/DX2 analytically ! ! A11 A(7,2,14) 102.6208 calculate D2E/DX2 analytically ! ! A12 A(9,2,14) 87.8585 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 115.8988 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 108.2043 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 108.2068 calculate D2E/DX2 analytically ! ! A16 A(5,3,6) 108.7386 calculate D2E/DX2 analytically ! ! A17 A(5,3,7) 108.7429 calculate D2E/DX2 analytically ! ! A18 A(6,3,7) 106.6731 calculate D2E/DX2 analytically ! ! A19 A(3,5,22) 103.808 calculate D2E/DX2 analytically ! ! A20 A(3,5,23) 103.822 calculate D2E/DX2 analytically ! ! A21 A(22,5,23) 61.4387 calculate D2E/DX2 analytically ! ! A22 A(1,6,3) 107.4014 calculate D2E/DX2 analytically ! ! A23 A(2,7,3) 107.4029 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 117.9414 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 121.1573 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 120.1434 calculate D2E/DX2 analytically ! ! A27 A(1,11,10) 95.6108 calculate D2E/DX2 analytically ! ! A28 A(1,11,12) 97.2327 calculate D2E/DX2 analytically ! ! A29 A(1,11,17) 98.0167 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 120.188 calculate D2E/DX2 analytically ! ! A31 A(10,11,17) 120.6949 calculate D2E/DX2 analytically ! ! A32 A(12,11,17) 114.8049 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 112.8042 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 107.9292 calculate D2E/DX2 analytically ! ! A35 A(11,12,23) 109.9065 calculate D2E/DX2 analytically ! ! A36 A(13,12,18) 109.5601 calculate D2E/DX2 analytically ! ! A37 A(13,12,23) 110.5965 calculate D2E/DX2 analytically ! ! A38 A(18,12,23) 105.767 calculate D2E/DX2 analytically ! ! A39 A(12,13,14) 112.7992 calculate D2E/DX2 analytically ! ! A40 A(12,13,19) 109.562 calculate D2E/DX2 analytically ! ! A41 A(12,13,22) 110.5964 calculate D2E/DX2 analytically ! ! A42 A(14,13,19) 107.927 calculate D2E/DX2 analytically ! ! A43 A(14,13,22) 109.9104 calculate D2E/DX2 analytically ! ! A44 A(19,13,22) 105.769 calculate D2E/DX2 analytically ! ! A45 A(2,14,13) 97.2811 calculate D2E/DX2 analytically ! ! A46 A(2,14,15) 95.6654 calculate D2E/DX2 analytically ! ! A47 A(2,14,20) 97.9916 calculate D2E/DX2 analytically ! ! A48 A(13,14,15) 120.1695 calculate D2E/DX2 analytically ! ! A49 A(13,14,20) 114.8027 calculate D2E/DX2 analytically ! ! A50 A(15,14,20) 120.6831 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 117.9344 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 120.1479 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 121.1585 calculate D2E/DX2 analytically ! ! A54 A(5,22,13) 122.9596 calculate D2E/DX2 analytically ! ! A55 A(5,23,12) 122.9931 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,7) 0.0151 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 145.6739 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -110.7575 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,7) -145.7582 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -0.0994 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,14) 103.4691 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,7) 110.7544 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,9) -103.5868 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,14) -0.0183 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,3) 2.0352 calculate D2E/DX2 analytically ! ! D11 D(8,1,6,3) 155.3382 calculate D2E/DX2 analytically ! ! D12 D(11,1,6,3) -112.0926 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,10) 58.2788 calculate D2E/DX2 analytically ! ! D14 D(2,1,11,12) -63.1729 calculate D2E/DX2 analytically ! ! D15 D(2,1,11,17) -179.5926 calculate D2E/DX2 analytically ! ! D16 D(6,1,11,10) 173.4689 calculate D2E/DX2 analytically ! ! D17 D(6,1,11,12) 52.0172 calculate D2E/DX2 analytically ! ! D18 D(6,1,11,17) -64.4025 calculate D2E/DX2 analytically ! ! D19 D(8,1,11,10) -75.282 calculate D2E/DX2 analytically ! ! D20 D(8,1,11,12) 163.2663 calculate D2E/DX2 analytically ! ! D21 D(8,1,11,17) 46.8466 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,3) -2.0593 calculate D2E/DX2 analytically ! ! D23 D(9,2,7,3) -155.2732 calculate D2E/DX2 analytically ! ! D24 D(14,2,7,3) 112.1062 calculate D2E/DX2 analytically ! ! D25 D(1,2,14,13) 63.205 calculate D2E/DX2 analytically ! ! D26 D(1,2,14,15) -58.2486 calculate D2E/DX2 analytically ! ! D27 D(1,2,14,20) 179.6277 calculate D2E/DX2 analytically ! ! D28 D(7,2,14,13) -51.9911 calculate D2E/DX2 analytically ! ! D29 D(7,2,14,15) -173.4447 calculate D2E/DX2 analytically ! ! D30 D(7,2,14,20) 64.4316 calculate D2E/DX2 analytically ! ! D31 D(9,2,14,13) -163.2298 calculate D2E/DX2 analytically ! ! D32 D(9,2,14,15) 75.3166 calculate D2E/DX2 analytically ! ! D33 D(9,2,14,20) -46.8071 calculate D2E/DX2 analytically ! ! D34 D(4,3,5,22) 148.2521 calculate D2E/DX2 analytically ! ! D35 D(4,3,5,23) -148.2699 calculate D2E/DX2 analytically ! ! D36 D(6,3,5,22) -89.6452 calculate D2E/DX2 analytically ! ! D37 D(6,3,5,23) -26.1672 calculate D2E/DX2 analytically ! ! D38 D(7,3,5,22) 26.1429 calculate D2E/DX2 analytically ! ! D39 D(7,3,5,23) 89.6209 calculate D2E/DX2 analytically ! ! D40 D(4,3,6,1) -119.4557 calculate D2E/DX2 analytically ! ! D41 D(5,3,6,1) 113.8821 calculate D2E/DX2 analytically ! ! D42 D(7,3,6,1) -3.2343 calculate D2E/DX2 analytically ! ! D43 D(4,3,7,2) 119.4631 calculate D2E/DX2 analytically ! ! D44 D(5,3,7,2) -113.8703 calculate D2E/DX2 analytically ! ! D45 D(6,3,7,2) 3.2433 calculate D2E/DX2 analytically ! ! D46 D(3,5,22,13) 69.2492 calculate D2E/DX2 analytically ! ! D47 D(23,5,22,13) -29.1644 calculate D2E/DX2 analytically ! ! D48 D(3,5,23,12) -69.2498 calculate D2E/DX2 analytically ! ! D49 D(22,5,23,12) 29.1406 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,1) -66.4368 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,12) 35.3052 calculate D2E/DX2 analytically ! ! D52 D(15,10,11,17) -169.2213 calculate D2E/DX2 analytically ! ! D53 D(16,10,11,1) 103.6029 calculate D2E/DX2 analytically ! ! D54 D(16,10,11,12) -154.6552 calculate D2E/DX2 analytically ! ! D55 D(16,10,11,17) 0.8183 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,14) 0.0177 calculate D2E/DX2 analytically ! ! D57 D(11,10,15,21) 170.1538 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,14) -170.1269 calculate D2E/DX2 analytically ! ! D59 D(16,10,15,21) 0.0092 calculate D2E/DX2 analytically ! ! D60 D(1,11,12,13) 67.2114 calculate D2E/DX2 analytically ! ! D61 D(1,11,12,18) -171.6065 calculate D2E/DX2 analytically ! ! D62 D(1,11,12,23) -56.7144 calculate D2E/DX2 analytically ! ! D63 D(10,11,12,13) -33.6156 calculate D2E/DX2 analytically ! ! D64 D(10,11,12,18) 87.5664 calculate D2E/DX2 analytically ! ! D65 D(10,11,12,23) -157.5415 calculate D2E/DX2 analytically ! ! D66 D(17,11,12,13) 169.5403 calculate D2E/DX2 analytically ! ! D67 D(17,11,12,18) -69.2777 calculate D2E/DX2 analytically ! ! D68 D(17,11,12,23) 45.6145 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) -0.0457 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,19) 120.2 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,22) -123.5915 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,14) -120.2961 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,19) -0.0504 calculate D2E/DX2 analytically ! ! D74 D(18,12,13,22) 116.158 calculate D2E/DX2 analytically ! ! D75 D(23,12,13,14) 123.499 calculate D2E/DX2 analytically ! ! D76 D(23,12,13,19) -116.2553 calculate D2E/DX2 analytically ! ! D77 D(23,12,13,22) -0.0469 calculate D2E/DX2 analytically ! ! D78 D(11,12,23,5) 98.6552 calculate D2E/DX2 analytically ! ! D79 D(13,12,23,5) -26.546 calculate D2E/DX2 analytically ! ! D80 D(18,12,23,5) -145.0845 calculate D2E/DX2 analytically ! ! D81 D(12,13,14,2) -67.2218 calculate D2E/DX2 analytically ! ! D82 D(12,13,14,15) 33.6952 calculate D2E/DX2 analytically ! ! D83 D(12,13,14,20) -169.5461 calculate D2E/DX2 analytically ! ! D84 D(19,13,14,2) 171.5984 calculate D2E/DX2 analytically ! ! D85 D(19,13,14,15) -87.4846 calculate D2E/DX2 analytically ! ! D86 D(19,13,14,20) 69.2741 calculate D2E/DX2 analytically ! ! D87 D(22,13,14,2) 56.7032 calculate D2E/DX2 analytically ! ! D88 D(22,13,14,15) 157.6201 calculate D2E/DX2 analytically ! ! D89 D(22,13,14,20) -45.6212 calculate D2E/DX2 analytically ! ! D90 D(12,13,22,5) 26.605 calculate D2E/DX2 analytically ! ! D91 D(14,13,22,5) -98.5925 calculate D2E/DX2 analytically ! ! D92 D(19,13,22,5) 145.1468 calculate D2E/DX2 analytically ! ! D93 D(2,14,15,10) 66.474 calculate D2E/DX2 analytically ! ! D94 D(2,14,15,21) -103.5575 calculate D2E/DX2 analytically ! ! D95 D(13,14,15,10) -35.3545 calculate D2E/DX2 analytically ! ! D96 D(13,14,15,21) 154.6141 calculate D2E/DX2 analytically ! ! D97 D(20,14,15,10) 169.2604 calculate D2E/DX2 analytically ! ! D98 D(20,14,15,21) -0.7711 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 0.628070 -0.699645 -0.997055 2 6 0 0.628158 0.701119 -0.995711 3 6 0 2.361234 -0.000863 0.358987 4 1 0 3.403041 -0.000826 0.011602 5 1 0 2.218768 -0.001858 1.447265 6 8 0 1.696710 -1.165246 -0.199633 7 8 0 1.697296 1.164790 -0.197508 8 1 0 0.367430 -1.415322 -1.753352 9 1 0 0.368826 1.418060 -1.751356 10 6 0 -2.023748 -0.702392 -0.702617 11 6 0 -1.094756 -1.354735 0.100517 12 6 0 -0.703339 -0.771162 1.434156 13 6 0 -0.702842 0.769816 1.434800 14 6 0 -1.092849 1.354658 0.101237 15 6 0 -2.022963 0.703966 -0.702160 16 1 0 -2.618587 -1.246855 -1.429068 17 1 0 -0.935313 -2.428500 0.006904 18 1 0 -1.422166 -1.142916 2.194081 19 1 0 -1.422086 1.141432 2.194390 20 1 0 -0.932734 2.428474 0.008629 21 1 0 -2.617270 1.249626 -1.428111 22 1 0 0.288373 1.159343 1.742504 23 1 0 0.287885 -1.161591 1.740725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400765 0.000000 3 C 2.308897 2.309012 0.000000 4 H 3.034172 3.034367 1.098198 0.000000 5 H 2.998654 2.998724 1.097564 1.861084 0.000000 6 O 1.412323 2.293221 1.452390 2.076550 2.082856 7 O 2.293172 1.412507 1.452325 2.076524 2.082854 8 H 1.073365 2.263034 3.230778 3.785604 3.958444 9 H 2.262930 1.073432 3.230570 3.785197 3.958488 10 C 2.668115 3.014689 4.565875 5.518364 4.807461 11 C 2.145212 2.897703 3.720705 4.697995 3.824062 12 C 2.772824 3.137634 3.337807 4.413551 3.021706 13 C 3.137604 2.771942 3.337646 4.413350 3.021827 14 C 2.896199 2.142959 3.719484 4.696637 3.823445 15 C 3.014144 2.667325 4.565523 5.517944 4.807338 16 H 3.320671 3.811004 5.435831 6.315704 5.763967 17 H 2.537920 3.639257 4.109088 4.971412 4.232193 18 H 3.818809 4.216523 4.357289 5.417583 3.887949 19 H 4.216400 3.817607 4.357413 5.417672 3.888589 20 H 3.637669 2.535515 4.107877 4.969955 4.231802 21 H 3.810210 3.319734 5.435342 6.315105 5.763789 22 H 3.328125 2.797006 2.748991 3.747422 2.271999 23 H 2.797241 3.327695 2.748684 3.747191 2.271433 6 7 8 9 10 6 O 0.000000 7 O 2.330037 0.000000 8 H 2.059992 3.293353 0.000000 9 H 3.293113 2.059957 2.833383 0.000000 10 C 3.782728 4.193766 2.707406 3.364607 0.000000 11 C 2.813944 3.772583 2.361883 3.641414 1.390540 12 C 2.929984 3.489024 3.423696 4.011199 2.512769 13 C 3.489081 2.929351 4.010564 3.423490 2.912171 14 C 3.771217 2.812509 3.639327 2.360639 2.396708 15 C 4.193144 3.782507 3.363089 2.707655 1.406358 16 H 4.487757 5.095058 3.008295 4.016252 1.085359 17 H 2.926775 4.459164 2.412917 4.425865 2.160454 18 H 3.931635 4.558097 4.342705 5.033162 2.991124 19 H 4.558399 3.930937 5.032298 4.341981 3.486307 20 H 4.457821 2.925141 4.423773 2.410921 3.390944 21 H 5.094231 4.487434 4.014494 3.008260 2.165406 22 H 3.340512 2.397653 4.342368 3.504349 3.845852 23 H 2.397872 3.339945 3.504180 4.342324 3.394765 11 12 13 14 15 11 C 0.000000 12 C 1.507434 0.000000 13 C 2.539217 1.540978 0.000000 14 C 2.709394 2.539193 1.507493 0.000000 15 C 2.396687 2.912260 2.512698 1.390668 0.000000 16 H 2.161788 3.477429 3.992340 3.381949 2.165379 17 H 1.089567 2.199461 3.510293 3.787611 3.390884 18 H 2.129572 1.110135 2.180018 3.275106 3.487140 19 H 3.274492 2.180039 1.110129 2.129590 2.990390 20 H 3.787792 3.510330 2.199536 1.089630 2.160497 21 H 3.381930 3.992404 3.477285 2.161896 1.085334 22 H 3.306018 2.192127 1.108567 2.153992 3.395000 23 H 2.153899 1.108578 2.192137 3.305428 3.845518 16 17 18 19 20 16 H 0.000000 17 H 2.508328 0.000000 18 H 3.816993 2.583311 0.000000 19 H 4.501664 4.215028 2.284348 0.000000 20 H 4.291517 4.856975 4.215515 2.583311 0.000000 21 H 2.496482 4.291487 4.502533 3.816109 2.508299 22 H 4.929409 4.169212 2.903491 1.769235 2.471461 23 H 4.301446 2.471317 1.769224 2.904088 4.168769 21 22 23 21 H 0.000000 22 H 4.301594 0.000000 23 H 4.929038 2.320935 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 0.628070 -0.699645 -0.997055 2 6 0 0.628158 0.701119 -0.995711 3 6 0 2.361234 -0.000863 0.358987 4 1 0 3.403041 -0.000826 0.011602 5 1 0 2.218768 -0.001858 1.447265 6 8 0 1.696710 -1.165246 -0.199633 7 8 0 1.697296 1.164790 -0.197508 8 1 0 0.367430 -1.415322 -1.753352 9 1 0 0.368826 1.418060 -1.751356 10 6 0 -2.023748 -0.702392 -0.702617 11 6 0 -1.094756 -1.354735 0.100517 12 6 0 -0.703339 -0.771162 1.434156 13 6 0 -0.702842 0.769816 1.434800 14 6 0 -1.092849 1.354658 0.101237 15 6 0 -2.022963 0.703966 -0.702160 16 1 0 -2.618587 -1.246855 -1.429068 17 1 0 -0.935313 -2.428500 0.006904 18 1 0 -1.422166 -1.142916 2.194081 19 1 0 -1.422086 1.141432 2.194390 20 1 0 -0.932734 2.428474 0.008629 21 1 0 -2.617270 1.249626 -1.428111 22 1 0 0.288373 1.159343 1.742504 23 1 0 0.287885 -1.161591 1.740725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000983 1.0979904 1.0233691 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 660.5202570309 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) = -500.481849480 A.U. after 15 cycles NFock= 15 Conv=0.54D-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= 1.57D-01 2.28D-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= 3.46D-02 4.50D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.01D-04 2.03D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-06 1.31D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.87D-09 4.70D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.80D-12 1.44D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.40D-15 4.72D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 383 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 -19.17038 -10.29324 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18816 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16627 -1.08806 -0.99936 -0.83510 -0.76057 Alpha occ. eigenvalues -- -0.73413 -0.73232 -0.64132 -0.61239 -0.59942 Alpha occ. eigenvalues -- -0.58712 -0.52756 -0.51144 -0.49355 -0.47096 Alpha occ. eigenvalues -- -0.44316 -0.44292 -0.43498 -0.40646 -0.39958 Alpha occ. eigenvalues -- -0.38841 -0.38587 -0.37215 -0.35582 -0.34714 Alpha occ. eigenvalues -- -0.32445 -0.31751 -0.31365 -0.27942 -0.20261 Alpha occ. eigenvalues -- -0.18389 Alpha virt. eigenvalues -- 0.00077 0.01776 0.08053 0.10703 0.11394 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14452 0.14640 Alpha virt. eigenvalues -- 0.16449 0.16839 0.17585 0.19159 0.19231 Alpha virt. eigenvalues -- 0.20309 0.22875 0.23537 0.24291 0.25299 Alpha virt. eigenvalues -- 0.30961 0.31386 0.32791 0.35850 0.43744 Alpha virt. eigenvalues -- 0.47153 0.47585 0.49325 0.51329 0.52267 Alpha virt. eigenvalues -- 0.54237 0.54446 0.55283 0.56182 0.57466 Alpha virt. eigenvalues -- 0.60552 0.61899 0.63679 0.64623 0.67783 Alpha virt. eigenvalues -- 0.68827 0.70861 0.72266 0.74509 0.77143 Alpha virt. eigenvalues -- 0.77860 0.80108 0.80768 0.81614 0.83404 Alpha virt. eigenvalues -- 0.85084 0.85163 0.85699 0.88174 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89393 0.89604 0.91399 0.92471 Alpha virt. eigenvalues -- 0.94190 0.95262 1.00789 1.01478 1.02677 Alpha virt. eigenvalues -- 1.03800 1.09771 1.09867 1.12963 1.18742 Alpha virt. eigenvalues -- 1.18878 1.22341 1.23681 1.28182 1.29254 Alpha virt. eigenvalues -- 1.37844 1.37965 1.42820 1.44463 1.45119 Alpha virt. eigenvalues -- 1.48252 1.50281 1.51892 1.53109 1.62198 Alpha virt. eigenvalues -- 1.64734 1.66551 1.71386 1.73672 1.77199 Alpha virt. eigenvalues -- 1.77561 1.79565 1.85587 1.86267 1.89949 Alpha virt. eigenvalues -- 1.91569 1.93146 1.96927 1.98794 1.99402 Alpha virt. eigenvalues -- 2.00533 2.02763 2.03247 2.05749 2.10418 Alpha virt. eigenvalues -- 2.12865 2.15886 2.16392 2.21808 2.24003 Alpha virt. eigenvalues -- 2.25826 2.27023 2.30440 2.31434 2.32081 Alpha virt. eigenvalues -- 2.38540 2.40974 2.41152 2.44505 2.45773 Alpha virt. eigenvalues -- 2.48431 2.52552 2.54778 2.59563 2.62921 Alpha virt. eigenvalues -- 2.67328 2.69136 2.69861 2.70424 2.73705 Alpha virt. eigenvalues -- 2.75657 2.83402 2.84936 2.85994 2.94537 Alpha virt. eigenvalues -- 3.11859 3.14228 4.01463 4.14540 4.14964 Alpha virt. eigenvalues -- 4.25168 4.27636 4.37389 4.41246 4.46806 Alpha virt. eigenvalues -- 4.51216 4.67789 4.94125 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.956403 0.452920 -0.052117 0.003051 0.005199 0.209188 2 C 0.452920 4.956610 -0.052129 0.003052 0.005196 -0.032245 3 C -0.052117 -0.052129 4.680489 0.364816 0.357238 0.246422 4 H 0.003051 0.003052 0.364816 0.610458 -0.062050 -0.037538 5 H 0.005199 0.005196 0.357238 -0.062050 0.641442 -0.047711 6 O 0.209188 -0.032245 0.246422 -0.037538 -0.047711 8.238467 7 O -0.032227 0.209083 0.246471 -0.037544 -0.047719 -0.040239 8 H 0.382431 -0.039922 0.005574 0.000111 -0.000368 -0.037953 9 H -0.039903 0.382463 0.005571 0.000112 -0.000368 0.002414 10 C -0.034345 -0.032971 -0.000147 0.000013 -0.000069 0.001068 11 C 0.159116 -0.011944 0.000317 -0.000132 0.000906 -0.021097 12 C -0.009598 -0.018614 -0.000421 0.000098 0.000556 -0.007171 13 C -0.018675 -0.009715 -0.000413 0.000098 0.000551 0.001095 14 C -0.011979 0.159392 0.000315 -0.000133 0.000910 -0.000633 15 C -0.033086 -0.034608 -0.000148 0.000013 -0.000070 0.000996 16 H 0.001186 -0.000001 0.000000 0.000000 0.000000 -0.000032 17 H -0.014274 0.001866 -0.000094 0.000001 0.000011 0.001404 18 H 0.002670 0.000377 -0.000022 -0.000002 0.000046 0.000097 19 H 0.000377 0.002678 -0.000022 -0.000002 0.000046 -0.000035 20 H 0.001880 -0.014354 -0.000094 0.000001 0.000011 -0.000023 21 H -0.000003 0.001185 0.000000 0.000000 0.000000 0.000002 22 H 0.001403 -0.012423 -0.000780 0.000315 -0.001623 -0.000049 23 H -0.012452 0.001402 -0.000780 0.000316 -0.001629 0.016356 7 8 9 10 11 12 1 C -0.032227 0.382431 -0.039903 -0.034345 0.159116 -0.009598 2 C 0.209083 -0.039922 0.382463 -0.032971 -0.011944 -0.018614 3 C 0.246471 0.005574 0.005571 -0.000147 0.000317 -0.000421 4 H -0.037544 0.000111 0.000112 0.000013 -0.000132 0.000098 5 H -0.047719 -0.000368 -0.000368 -0.000069 0.000906 0.000556 6 O -0.040239 -0.037953 0.002414 0.001068 -0.021097 -0.007171 7 O 8.238691 0.002416 -0.037973 0.000992 -0.000630 0.001087 8 H 0.002416 0.551220 -0.001045 -0.006337 -0.031281 0.001364 9 H -0.037973 -0.001045 0.551390 0.002513 0.001799 0.000291 10 C 0.000992 -0.006337 0.002513 4.926412 0.511487 -0.021577 11 C -0.000630 -0.031281 0.001799 0.511487 5.029587 0.375340 12 C 0.001087 0.001364 0.000291 -0.021577 0.375340 5.061479 13 C -0.007174 0.000293 0.001377 -0.030717 -0.035391 0.339143 14 C -0.021132 0.001797 -0.031428 -0.044487 -0.023845 -0.035375 15 C 0.001080 0.002529 -0.006352 0.551195 -0.044565 -0.030727 16 H 0.000002 0.000551 0.000003 0.368701 -0.053713 0.005457 17 H -0.000023 -0.001364 -0.000048 -0.041438 0.363144 -0.050002 18 H -0.000035 -0.000098 0.000006 -0.006116 -0.038350 0.372546 19 H 0.000098 0.000006 -0.000098 0.002118 0.002042 -0.032916 20 H 0.001408 -0.000049 -0.001385 0.007156 0.000208 0.005445 21 H -0.000032 0.000003 0.000554 -0.050658 0.006254 -0.000187 22 H 0.016344 -0.000069 0.000686 0.000941 0.001756 -0.030469 23 H -0.000048 0.000685 -0.000069 0.003917 -0.033990 0.352005 13 14 15 16 17 18 1 C -0.018675 -0.011979 -0.033086 0.001186 -0.014274 0.002670 2 C -0.009715 0.159392 -0.034608 -0.000001 0.001866 0.000377 3 C -0.000413 0.000315 -0.000148 0.000000 -0.000094 -0.000022 4 H 0.000098 -0.000133 0.000013 0.000000 0.000001 -0.000002 5 H 0.000551 0.000910 -0.000070 0.000000 0.000011 0.000046 6 O 0.001095 -0.000633 0.000996 -0.000032 0.001404 0.000097 7 O -0.007174 -0.021132 0.001080 0.000002 -0.000023 -0.000035 8 H 0.000293 0.001797 0.002529 0.000551 -0.001364 -0.000098 9 H 0.001377 -0.031428 -0.006352 0.000003 -0.000048 0.000006 10 C -0.030717 -0.044487 0.551195 0.368701 -0.041438 -0.006116 11 C -0.035391 -0.023845 -0.044565 -0.053713 0.363144 -0.038350 12 C 0.339143 -0.035375 -0.030727 0.005457 -0.050002 0.372546 13 C 5.061564 0.375258 -0.021538 -0.000188 0.005446 -0.032936 14 C 0.375258 5.029951 0.511135 0.006255 0.000206 0.002053 15 C -0.021538 0.511135 4.927219 -0.050688 0.007155 0.002112 16 H -0.000188 0.006255 -0.050688 0.622251 -0.007466 -0.000043 17 H 0.005446 0.000206 0.007155 -0.007466 0.610285 -0.000806 18 H -0.032936 0.002053 0.002112 -0.000043 -0.000806 0.604319 19 H 0.372524 -0.038331 -0.006125 0.000006 -0.000125 -0.013184 20 H -0.049981 0.363124 -0.041425 -0.000136 -0.000004 -0.000125 21 H 0.005455 -0.053713 0.368718 -0.007452 -0.000137 0.000006 22 H 0.352033 -0.033991 0.003922 0.000016 -0.000175 0.004661 23 H -0.030465 0.001748 0.000944 -0.000192 -0.000704 -0.040776 19 20 21 22 23 1 C 0.000377 0.001880 -0.000003 0.001403 -0.012452 2 C 0.002678 -0.014354 0.001185 -0.012423 0.001402 3 C -0.000022 -0.000094 0.000000 -0.000780 -0.000780 4 H -0.000002 0.000001 0.000000 0.000315 0.000316 5 H 0.000046 0.000011 0.000000 -0.001623 -0.001629 6 O -0.000035 -0.000023 0.000002 -0.000049 0.016356 7 O 0.000098 0.001408 -0.000032 0.016344 -0.000048 8 H 0.000006 -0.000049 0.000003 -0.000069 0.000685 9 H -0.000098 -0.001385 0.000554 0.000686 -0.000069 10 C 0.002118 0.007156 -0.050658 0.000941 0.003917 11 C 0.002042 0.000208 0.006254 0.001756 -0.033990 12 C -0.032916 0.005445 -0.000187 -0.030469 0.352005 13 C 0.372524 -0.049981 0.005455 0.352033 -0.030465 14 C -0.038331 0.363124 -0.053713 -0.033991 0.001748 15 C -0.006125 -0.041425 0.368718 0.003922 0.000944 16 H 0.000006 -0.000136 -0.007452 0.000016 -0.000192 17 H -0.000125 -0.000004 -0.000137 -0.000175 -0.000704 18 H -0.013184 -0.000125 0.000006 0.004661 -0.040776 19 H 0.604285 -0.000811 -0.000043 -0.040753 0.004663 20 H -0.000811 0.610320 -0.007467 -0.000702 -0.000175 21 H -0.000043 -0.007467 0.622223 -0.000192 0.000016 22 H -0.040753 -0.000702 -0.000192 0.608595 -0.014014 23 H 0.004663 -0.000175 0.000016 -0.014014 0.608687 Mulliken charges: 1 1 C 0.082833 2 C 0.082704 3 C 0.199953 4 H 0.154947 5 H 0.149494 6 O -0.492784 7 O -0.492897 8 H 0.169505 9 H 0.169491 10 C -0.107649 11 C -0.157014 12 C -0.277752 13 C -0.277645 14 C -0.157099 15 C -0.107686 16 H 0.115484 17 H 0.127144 18 H 0.143600 19 H 0.143601 20 H 0.127177 21 H 0.115467 22 H 0.144567 23 H 0.144557 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.252338 2 C 0.252195 3 C 0.504395 6 O -0.492784 7 O -0.492897 10 C 0.007835 11 C -0.029870 12 C 0.010405 13 C 0.010523 14 C -0.029921 15 C 0.007781 APT charges: 1 1 C -0.365091 2 C -0.365123 3 C -0.539877 4 H 0.630419 5 H 0.320083 6 O -0.345446 7 O -0.345671 8 H 0.517945 9 H 0.518035 10 C -0.484075 11 C -0.592804 12 C -0.861305 13 C -0.861249 14 C -0.592905 15 C -0.484469 16 H 0.584538 17 H 0.460107 18 H 0.546168 19 H 0.546123 20 H 0.460023 21 H 0.584490 22 H 0.335107 23 H 0.334975 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.152854 2 C 0.152913 3 C 0.410625 6 O -0.345446 7 O -0.345671 10 C 0.100463 11 C -0.132697 12 C 0.019839 13 C 0.019981 14 C -0.132882 15 C 0.100022 Electronic spatial extent (au): = 1390.6847 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3107 Y= -0.0003 Z= -0.2105 Tot= 0.3753 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8594 YY= -66.1592 ZZ= -61.7266 XY= -0.0012 XZ= 2.5992 YZ= -0.0051 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2777 YY= -1.5775 ZZ= 2.8552 XY= -0.0012 XZ= 2.5992 YZ= -0.0051 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8730 YYY= 0.0115 ZZZ= -2.9477 XYY= -5.2628 XXY= -0.0200 XXZ= 1.4960 XZZ= 3.9437 YZZ= -0.0060 YYZ= -5.0938 XYZ= -0.0116 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.4576 YYYY= -454.7039 ZZZZ= -407.1524 XXXY= -0.0274 XXXZ= 19.5135 YYYX= 0.0134 YYYZ= -0.0120 ZZZX= -0.3665 ZZZY= 0.0251 XXYY= -253.5193 XXZZ= -216.3949 YYZZ= -137.9443 XXYZ= -0.0149 YYXZ= 3.5043 ZZXY= 0.0037 N-N= 6.605202570309D+02 E-N=-2.486095297969D+03 KE= 4.958101734004D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.487 -0.024 175.117 1.181 -0.010 128.419 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 0.001342255 -0.021361710 0.022423723 2 6 0.001324686 0.021331679 0.022439874 3 6 -0.021048397 0.000026722 -0.021550312 4 1 0.000680673 -0.000009405 0.008317440 5 1 0.007448105 -0.000000897 -0.001848406 6 8 0.007582164 0.017454678 -0.001519845 7 8 0.007553423 -0.017461191 -0.001551644 8 1 0.003574433 0.005356530 -0.009595087 9 1 0.003591781 -0.005375460 -0.009599759 10 6 -0.018789436 0.018779743 0.000355485 11 6 0.019877797 0.001049239 -0.006976464 12 6 0.000877575 -0.008986752 0.012516424 13 6 0.000867022 0.008977400 0.012531708 14 6 0.019857026 -0.001026132 -0.006999670 15 6 -0.018828065 -0.018727453 0.000372783 16 1 0.000346949 -0.000822493 -0.002231888 17 1 -0.004482113 -0.000266375 0.000207907 18 1 0.004659604 0.001704509 -0.004543825 19 1 0.004658780 -0.001706571 -0.004551705 20 1 -0.004497661 0.000235327 0.000230761 21 1 0.000343220 0.000825001 -0.002242380 22 1 -0.008468602 -0.000244493 -0.003095992 23 1 -0.008471223 0.000248103 -0.003089128 ------------------------------------------------------------------- Cartesian Forces: Max 0.022439874 RMS 0.010098132 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015423161 RMS 0.003652107 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 0.00053 0.00056 0.00208 0.00370 Eigenvalues --- 0.00737 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01978 0.02292 0.02367 0.02511 Eigenvalues --- 0.02914 0.03110 0.03317 0.03323 0.03728 Eigenvalues --- 0.04194 0.04291 0.04732 0.05019 0.05281 Eigenvalues --- 0.05302 0.05453 0.05788 0.06218 0.06465 Eigenvalues --- 0.08247 0.08438 0.08849 0.09478 0.11213 Eigenvalues --- 0.11794 0.12188 0.12733 0.15497 0.16237 Eigenvalues --- 0.16925 0.18888 0.23095 0.23915 0.25541 Eigenvalues --- 0.26082 0.27581 0.28274 0.29853 0.30385 Eigenvalues --- 0.31019 0.32081 0.33257 0.33972 0.35156 Eigenvalues --- 0.35181 0.36042 0.36146 0.38807 0.38932 Eigenvalues --- 0.40727 0.41007 0.43357 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D23 1 -0.55231 -0.55181 -0.18656 0.18640 0.13890 D11 R1 D8 D6 D96 1 -0.13868 0.13834 -0.11769 0.11757 -0.11482 RFO step: Lambda0=4.460892425D-03 Lambda=-1.42558181D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.03190547 RMS(Int)= 0.00050404 Iteration 2 RMS(Cart)= 0.00052659 RMS(Int)= 0.00021458 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64706 0.00415 0.00000 -0.01742 -0.01687 2.63019 R2 2.66890 -0.00856 0.00000 -0.02606 -0.02625 2.64265 R3 2.02837 0.00232 0.00000 0.00384 0.00384 2.03220 R4 4.05386 0.00077 0.00000 0.17484 0.17500 4.22887 R5 2.66925 -0.00857 0.00000 -0.02617 -0.02637 2.64288 R6 2.02849 0.00230 0.00000 0.00378 0.00378 2.03227 R7 4.04961 0.00080 0.00000 0.17554 0.17571 4.22532 R8 2.07529 -0.00198 0.00000 0.00039 0.00039 2.07568 R9 2.07410 -0.00234 0.00000 -0.00116 -0.00143 2.07266 R10 2.74462 -0.01321 0.00000 -0.03742 -0.03747 2.70715 R11 2.74450 -0.01321 0.00000 -0.03739 -0.03744 2.70706 R12 4.29346 0.00203 0.00000 0.05752 0.05758 4.35104 R13 4.29239 0.00203 0.00000 0.05749 0.05755 4.34993 R14 2.62774 0.01542 0.00000 -0.00344 -0.00369 2.62405 R15 2.65763 -0.01368 0.00000 -0.00170 -0.00222 2.65541 R16 2.05103 0.00172 0.00000 0.00358 0.00358 2.05461 R17 2.84864 0.00303 0.00000 0.00829 0.00842 2.85706 R18 2.05898 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R19 2.91203 0.00339 0.00000 0.02074 0.02067 2.93270 R20 2.09785 -0.00670 0.00000 -0.01455 -0.01455 2.08330 R21 2.09491 -0.00747 0.00000 -0.01613 -0.01597 2.07894 R22 2.84875 0.00304 0.00000 0.00827 0.00840 2.85714 R23 2.09784 -0.00670 0.00000 -0.01455 -0.01455 2.08329 R24 2.09489 -0.00747 0.00000 -0.01612 -0.01597 2.07892 R25 2.62798 0.01541 0.00000 -0.00353 -0.00378 2.62420 R26 2.05910 -0.00045 0.00000 -0.00092 -0.00092 2.05818 R27 2.05098 0.00173 0.00000 0.00360 0.00360 2.05459 A1 1.90613 -0.00243 0.00000 -0.00157 -0.00172 1.90440 A2 2.30158 -0.00511 0.00000 -0.03763 -0.03742 2.26416 A3 1.88066 -0.00064 0.00000 -0.00868 -0.00862 1.87204 A4 1.94095 0.00392 0.00000 0.03393 0.03383 1.97477 A5 1.79068 0.00540 0.00000 0.02002 0.01986 1.81055 A6 1.53266 0.00303 0.00000 0.00495 0.00428 1.53694 A7 1.90588 -0.00244 0.00000 -0.00153 -0.00169 1.90419 A8 2.30125 -0.00512 0.00000 -0.03761 -0.03740 2.26385 A9 1.88117 -0.00063 0.00000 -0.00869 -0.00864 1.87253 A10 1.94059 0.00392 0.00000 0.03396 0.03387 1.97446 A11 1.79107 0.00540 0.00000 0.01993 0.01977 1.81084 A12 1.53342 0.00304 0.00000 0.00486 0.00419 1.53761 A13 2.02282 -0.00536 0.00000 -0.05662 -0.05642 1.96639 A14 1.88852 0.00114 0.00000 0.01765 0.01729 1.90582 A15 1.88856 0.00115 0.00000 0.01766 0.01730 1.90586 A16 1.89785 -0.00031 0.00000 0.00779 0.00755 1.90540 A17 1.89792 -0.00032 0.00000 0.00777 0.00754 1.90546 A18 1.86180 0.00453 0.00000 0.01073 0.01079 1.87259 A19 1.81179 -0.00010 0.00000 -0.00099 -0.00101 1.81078 A20 1.81204 -0.00011 0.00000 -0.00105 -0.00107 1.81097 A21 1.07231 -0.00008 0.00000 -0.00574 -0.00593 1.06638 A22 1.87451 0.00011 0.00000 -0.00451 -0.00451 1.87000 A23 1.87453 0.00013 0.00000 -0.00449 -0.00449 1.87004 A24 2.05847 -0.00022 0.00000 0.00592 0.00569 2.06415 A25 2.11459 -0.00009 0.00000 -0.00852 -0.00860 2.10599 A26 2.09690 -0.00005 0.00000 -0.00218 -0.00233 2.09457 A27 1.66872 0.00669 0.00000 0.03124 0.03101 1.69973 A28 1.69703 -0.00309 0.00000 -0.03399 -0.03405 1.66298 A29 1.71071 0.00004 0.00000 0.00507 0.00557 1.71629 A30 2.09768 -0.00052 0.00000 0.00066 0.00116 2.09883 A31 2.10652 -0.00134 0.00000 -0.01239 -0.01280 2.09372 A32 2.00372 0.00024 0.00000 0.01005 0.01001 2.01373 A33 1.96881 -0.00115 0.00000 -0.00091 -0.00128 1.96753 A34 1.88372 0.00038 0.00000 -0.00506 -0.00510 1.87862 A35 1.91823 -0.00015 0.00000 0.00340 0.00379 1.92202 A36 1.91218 0.00039 0.00000 -0.00330 -0.00302 1.90917 A37 1.93027 0.00093 0.00000 0.00720 0.00701 1.93729 A38 1.84598 -0.00035 0.00000 -0.00174 -0.00187 1.84412 A39 1.96872 -0.00114 0.00000 -0.00087 -0.00123 1.96749 A40 1.91222 0.00039 0.00000 -0.00330 -0.00301 1.90920 A41 1.93027 0.00092 0.00000 0.00716 0.00698 1.93725 A42 1.88368 0.00037 0.00000 -0.00511 -0.00515 1.87853 A43 1.91830 -0.00015 0.00000 0.00341 0.00380 1.92210 A44 1.84602 -0.00035 0.00000 -0.00171 -0.00184 1.84418 A45 1.69788 -0.00311 0.00000 -0.03414 -0.03420 1.66367 A46 1.66968 0.00669 0.00000 0.03110 0.03087 1.70055 A47 1.71028 0.00006 0.00000 0.00512 0.00562 1.71589 A48 2.09735 -0.00052 0.00000 0.00071 0.00121 2.09856 A49 2.00368 0.00024 0.00000 0.01004 0.01000 2.01368 A50 2.10632 -0.00134 0.00000 -0.01233 -0.01275 2.09357 A51 2.05834 -0.00023 0.00000 0.00591 0.00568 2.06402 A52 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09461 A53 2.11461 -0.00008 0.00000 -0.00849 -0.00858 2.10604 A54 2.14605 -0.00066 0.00000 0.00484 0.00498 2.15103 A55 2.14663 -0.00066 0.00000 0.00481 0.00495 2.15158 D1 0.00026 0.00000 0.00000 -0.00006 -0.00006 0.00020 D2 2.54249 -0.00578 0.00000 0.00400 0.00394 2.54643 D3 -1.93308 -0.00480 0.00000 -0.01817 -0.01792 -1.95100 D4 -2.54396 0.00577 0.00000 -0.00384 -0.00378 -2.54774 D5 -0.00173 -0.00001 0.00000 0.00023 0.00023 -0.00151 D6 1.80588 0.00097 0.00000 -0.02194 -0.02163 1.78425 D7 1.93303 0.00480 0.00000 0.01814 0.01789 1.95092 D8 -1.80793 -0.00098 0.00000 0.02220 0.02189 -1.78604 D9 -0.00032 0.00000 0.00000 0.00003 0.00003 -0.00028 D10 0.03552 0.00082 0.00000 0.01267 0.01258 0.04810 D11 2.71116 -0.00651 0.00000 -0.00812 -0.00837 2.70279 D12 -1.95638 -0.00008 0.00000 0.01347 0.01344 -1.94294 D13 1.01716 -0.00250 0.00000 -0.01745 -0.01719 0.99996 D14 -1.10258 -0.00276 0.00000 -0.01809 -0.01769 -1.12027 D15 -3.13448 -0.00234 0.00000 -0.02205 -0.02174 3.12697 D16 3.02760 -0.00300 0.00000 -0.01347 -0.01352 3.01408 D17 0.90787 -0.00327 0.00000 -0.01411 -0.01402 0.89385 D18 -1.12404 -0.00284 0.00000 -0.01807 -0.01807 -1.14210 D19 -1.31392 0.00195 0.00000 0.02336 0.02343 -1.29049 D20 2.84953 0.00169 0.00000 0.02272 0.02293 2.87246 D21 0.81763 0.00211 0.00000 0.01876 0.01889 0.83651 D22 -0.03594 -0.00082 0.00000 -0.01257 -0.01248 -0.04843 D23 -2.71003 0.00652 0.00000 0.00808 0.00832 -2.70170 D24 1.95662 0.00009 0.00000 -0.01342 -0.01339 1.94323 D25 1.10314 0.00275 0.00000 0.01799 0.01759 1.12073 D26 -1.01663 0.00248 0.00000 0.01736 0.01711 -0.99952 D27 3.13509 0.00233 0.00000 0.02192 0.02161 -3.12648 D28 -0.90742 0.00326 0.00000 0.01401 0.01392 -0.89349 D29 -3.02718 0.00299 0.00000 0.01338 0.01343 -3.01375 D30 1.12454 0.00284 0.00000 0.01794 0.01794 1.14248 D31 -2.84890 -0.00170 0.00000 -0.02286 -0.02307 -2.87197 D32 1.31452 -0.00197 0.00000 -0.02350 -0.02356 1.29096 D33 -0.81694 -0.00212 0.00000 -0.01893 -0.01905 -0.83599 D34 2.58749 0.00006 0.00000 0.00314 0.00323 2.59072 D35 -2.58780 -0.00006 0.00000 -0.00315 -0.00325 -2.59105 D36 -1.56460 -0.00246 0.00000 -0.00743 -0.00738 -1.57198 D37 -0.45670 -0.00258 0.00000 -0.01372 -0.01386 -0.47057 D38 0.45628 0.00258 0.00000 0.01372 0.01386 0.47014 D39 1.56418 0.00246 0.00000 0.00743 0.00738 1.57156 D40 -2.08490 -0.00576 0.00000 -0.05525 -0.05557 -2.14046 D41 1.98762 0.00037 0.00000 -0.00161 -0.00170 1.98592 D42 -0.05645 -0.00152 0.00000 -0.02043 -0.02047 -0.07692 D43 2.08503 0.00575 0.00000 0.05521 0.05553 2.14056 D44 -1.98741 -0.00037 0.00000 0.00156 0.00166 -1.98576 D45 0.05661 0.00152 0.00000 0.02040 0.02044 0.07704 D46 1.20863 0.00070 0.00000 0.02209 0.02218 1.23081 D47 -0.50902 0.00079 0.00000 0.02375 0.02389 -0.48513 D48 -1.20864 -0.00071 0.00000 -0.02217 -0.02226 -1.23090 D49 0.50860 -0.00079 0.00000 -0.02374 -0.02387 0.48473 D50 -1.15954 0.00332 0.00000 0.01103 0.01134 -1.14820 D51 0.61619 0.00368 0.00000 -0.00966 -0.00948 0.60671 D52 -2.95347 -0.00063 0.00000 -0.01178 -0.01148 -2.96495 D53 1.80821 0.00098 0.00000 -0.02028 -0.02014 1.78808 D54 -2.69924 0.00134 0.00000 -0.04097 -0.04095 -2.74019 D55 0.01428 -0.00297 0.00000 -0.04309 -0.04296 -0.02867 D56 0.00031 0.00000 0.00000 -0.00004 -0.00004 0.00027 D57 2.96974 -0.00233 0.00000 -0.03175 -0.03202 2.93773 D58 -2.96927 0.00233 0.00000 0.03161 0.03188 -2.93740 D59 0.00016 0.00000 0.00000 -0.00010 -0.00010 0.00006 D60 1.17306 0.00266 0.00000 0.02751 0.02708 1.20014 D61 -2.99510 0.00268 0.00000 0.01931 0.01903 -2.97607 D62 -0.98985 0.00239 0.00000 0.01625 0.01599 -0.97386 D63 -0.58670 -0.00321 0.00000 0.01140 0.01121 -0.57549 D64 1.52832 -0.00319 0.00000 0.00320 0.00316 1.53149 D65 -2.74962 -0.00348 0.00000 0.00014 0.00012 -2.74949 D66 2.95904 0.00121 0.00000 0.01852 0.01837 2.97740 D67 -1.20912 0.00123 0.00000 0.01032 0.01032 -1.19881 D68 0.79612 0.00094 0.00000 0.00725 0.00728 0.80340 D69 -0.00080 0.00000 0.00000 0.00007 0.00007 -0.00073 D70 2.09789 -0.00001 0.00000 -0.00927 -0.00932 2.08857 D71 -2.15708 0.00034 0.00000 -0.00915 -0.00930 -2.16638 D72 -2.09956 0.00001 0.00000 0.00937 0.00942 -2.09014 D73 -0.00088 0.00000 0.00000 0.00004 0.00004 -0.00084 D74 2.02734 0.00034 0.00000 0.00015 0.00005 2.02739 D75 2.15546 -0.00033 0.00000 0.00927 0.00942 2.16488 D76 -2.02904 -0.00034 0.00000 -0.00007 0.00004 -2.02900 D77 -0.00082 0.00000 0.00000 0.00005 0.00005 -0.00077 D78 1.72186 -0.00040 0.00000 0.02542 0.02544 1.74729 D79 -0.46332 0.00052 0.00000 0.01905 0.01931 -0.44401 D80 -2.53220 -0.00023 0.00000 0.02021 0.02031 -2.51190 D81 -1.17324 -0.00265 0.00000 -0.02737 -0.02695 -1.20019 D82 0.58809 0.00322 0.00000 -0.01150 -0.01132 0.57678 D83 -2.95914 -0.00121 0.00000 -0.01836 -0.01821 -2.97735 D84 2.99496 -0.00267 0.00000 -0.01917 -0.01889 2.97606 D85 -1.52689 0.00319 0.00000 -0.00330 -0.00326 -1.53016 D86 1.20906 -0.00124 0.00000 -0.01016 -0.01015 1.19891 D87 0.98966 -0.00238 0.00000 -0.01612 -0.01587 0.97379 D88 2.75099 0.00348 0.00000 -0.00025 -0.00024 2.75075 D89 -0.79624 -0.00095 0.00000 -0.00710 -0.00713 -0.80337 D90 0.46434 -0.00052 0.00000 -0.01913 -0.01938 0.44496 D91 -1.72076 0.00039 0.00000 -0.02552 -0.02555 -1.74631 D92 2.53329 0.00023 0.00000 -0.02028 -0.02038 2.51291 D93 1.16019 -0.00335 0.00000 -0.01120 -0.01150 1.14869 D94 -1.80742 -0.00099 0.00000 0.02018 0.02004 -1.78738 D95 -0.61705 -0.00368 0.00000 0.00974 0.00956 -0.60749 D96 2.69852 -0.00133 0.00000 0.04112 0.04111 2.73963 D97 2.95415 0.00062 0.00000 0.01158 0.01129 2.96544 D98 -0.01346 0.00298 0.00000 0.04296 0.04283 0.02937 Item Value Threshold Converged? Maximum Force 0.015423 0.000450 NO RMS Force 0.003652 0.000300 NO Maximum Displacement 0.122063 0.001800 NO RMS Displacement 0.031909 0.001200 NO Predicted change in Energy=-4.918884D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689299 -0.695270 -1.004098 2 6 0 0.689411 0.696565 -1.002841 3 6 0 2.384079 -0.000869 0.350288 4 1 0 3.445170 -0.000881 0.066435 5 1 0 2.237323 -0.001808 1.437232 6 8 0 1.746199 -1.153991 -0.211542 7 8 0 1.746716 1.153448 -0.209545 8 1 0 0.418509 -1.381855 -1.786241 9 1 0 0.419834 1.384372 -1.784379 10 6 0 -2.072732 -0.701737 -0.678116 11 6 0 -1.135742 -1.360112 0.107231 12 6 0 -0.710141 -0.776617 1.435467 13 6 0 -0.709706 0.775298 1.436157 14 6 0 -1.134030 1.360172 0.108068 15 6 0 -2.072019 0.703444 -0.677604 16 1 0 -2.657156 -1.244963 -1.416676 17 1 0 -0.999777 -2.435857 0.004911 18 1 0 -1.413099 -1.142718 2.201748 19 1 0 -1.413092 1.141144 2.202156 20 1 0 -0.997327 2.435946 0.006789 21 1 0 -2.655915 1.247834 -1.415707 22 1 0 0.275888 1.169069 1.725647 23 1 0 0.275447 -1.171242 1.723846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391835 0.000000 3 C 2.277901 2.277997 0.000000 4 H 3.036947 3.037102 1.098402 0.000000 5 H 2.972770 2.972829 1.096807 1.827014 0.000000 6 O 1.398430 2.273216 1.432562 2.072061 2.070552 7 O 2.273148 1.398554 1.432513 2.072049 2.070553 8 H 1.075395 2.237618 3.214863 3.807910 3.950113 9 H 2.237490 1.075432 3.214647 3.807506 3.950132 10 C 2.781208 3.112897 4.627310 5.611844 4.851924 11 C 2.237821 2.965361 3.780973 4.778486 3.871881 12 C 2.813632 3.174012 3.369510 4.443267 3.047602 13 C 3.174055 2.812906 3.369429 4.443151 3.047766 14 C 2.964167 2.235941 3.779973 4.777371 3.871394 15 C 3.112535 2.780526 4.627033 5.611510 4.851839 16 H 3.416305 3.891054 5.484887 6.402011 5.800530 17 H 2.626922 3.698782 4.183173 5.068575 4.295924 18 H 3.859758 4.251223 4.376104 5.428271 3.900223 19 H 4.251179 3.858779 4.376313 5.428465 3.900895 20 H 3.697446 2.624859 4.182100 5.067293 4.295553 21 H 3.890440 3.415488 5.484481 6.401505 5.800400 22 H 3.331392 2.799805 2.775759 3.763790 2.302469 23 H 2.799910 3.330899 2.775385 3.763495 2.301886 6 7 8 9 10 6 O 0.000000 7 O 2.307440 0.000000 8 H 2.072283 3.267701 0.000000 9 H 3.267468 2.072207 2.766228 0.000000 10 C 3.873817 4.271938 2.810122 3.433446 0.000000 11 C 2.906834 3.837564 2.449777 3.678342 1.388588 12 C 2.981385 3.530916 3.466924 4.039075 2.515848 13 C 3.531082 2.980829 4.038568 3.466798 2.917126 14 C 3.836520 2.905566 3.676616 2.448762 2.398065 15 C 4.271542 3.873541 3.432242 2.810329 1.405181 16 H 4.566197 5.157871 3.100812 4.064046 1.087252 17 H 3.038160 4.524636 2.516084 4.450955 2.150564 18 H 3.975583 4.590332 4.395001 5.063105 2.987171 19 H 4.590719 3.975027 5.062371 4.394456 3.482428 20 H 4.523521 3.036671 4.449174 2.514445 3.386834 21 H 5.157264 4.565840 4.062591 3.100773 2.164479 22 H 3.363201 2.430751 4.342915 3.519568 3.846298 23 H 2.430871 3.362561 3.519309 4.342770 3.391725 11 12 13 14 15 11 C 0.000000 12 C 1.511890 0.000000 13 C 2.550985 1.551915 0.000000 14 C 2.720285 2.550988 1.511936 0.000000 15 C 2.398092 2.917253 2.515760 1.388667 0.000000 16 H 2.156445 3.484958 4.001584 3.381048 2.164463 17 H 1.089120 2.209854 3.527623 3.799803 3.386848 18 H 2.123955 1.102437 2.181668 3.275032 3.483268 19 H 3.274434 2.181688 1.102429 2.123924 2.986434 20 H 3.799908 3.527628 2.209880 1.089143 2.150563 21 H 3.381072 4.001703 3.484846 2.156535 1.087240 22 H 3.317940 2.200489 1.100116 2.154287 3.391916 23 H 2.154198 1.100125 2.200525 3.317442 3.846038 16 17 18 19 20 16 H 0.000000 17 H 2.487175 0.000000 18 H 3.827678 2.582467 0.000000 19 H 4.509673 4.218253 2.283863 0.000000 20 H 4.281398 4.871804 4.218714 2.582442 0.000000 21 H 2.492797 4.281416 4.510577 3.826869 2.487170 22 H 4.929958 4.193298 2.902362 1.755134 2.486067 23 H 4.297496 2.485998 1.755105 2.902943 4.192856 21 22 23 21 H 0.000000 22 H 4.297648 0.000000 23 H 4.929665 2.340311 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 0.698228 -0.695302 -0.994653 2 6 0 0.698215 0.696533 -0.993516 3 6 0 2.373327 -0.000652 0.383874 4 1 0 3.438386 -0.000605 0.115291 5 1 0 2.210975 -0.001508 1.468599 6 8 0 1.743671 -1.153872 -0.186959 7 8 0 1.743981 1.153567 -0.185157 8 1 0 0.438753 -1.381977 -1.780545 9 1 0 0.439838 1.384251 -1.778906 10 6 0 -2.068199 -0.701958 -0.708375 11 6 0 -1.142535 -1.360191 0.090407 12 6 0 -0.736100 -0.776549 1.424567 13 6 0 -0.735795 0.775366 1.425128 14 6 0 -1.141045 1.360093 0.091030 15 6 0 -2.067603 0.703223 -0.707976 16 1 0 -2.641913 -1.245293 -1.455205 17 1 0 -1.005032 -2.435935 -0.009857 18 1 0 -1.449963 -1.142639 2.180704 19 1 0 -1.450138 1.141224 2.180913 20 1 0 -1.002985 2.435868 -0.008369 21 1 0 -2.640878 1.247504 -1.454437 22 1 0 0.245509 1.169239 1.728710 23 1 0 0.245275 -1.171071 1.727106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063482 1.0593908 0.9901275 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 656.3227353112 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= 8.94D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\exo_b3lyp_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000045 0.006225 -0.000036 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) = -500.486801097 A.U. after 13 cycles NFock= 13 Conv=0.62D-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 -0.000827396 -0.009627193 0.009174506 2 6 -0.000818855 0.009609204 0.009169724 3 6 -0.007274418 0.000008645 -0.007858956 4 1 0.000427985 -0.000003975 0.003751392 5 1 0.003963329 -0.000001259 0.000138013 6 8 0.004087970 0.005770809 -0.001401359 7 8 0.004079748 -0.005769605 -0.001409027 8 1 0.001635036 0.002796685 -0.004276086 9 1 0.001633241 -0.002805288 -0.004280097 10 6 -0.008279889 0.006102790 0.001166916 11 6 0.008698540 0.000574626 -0.003665923 12 6 -0.000214580 -0.002886088 0.004862723 13 6 -0.000217349 0.002879408 0.004867813 14 6 0.008680053 -0.000556577 -0.003664933 15 6 -0.008294557 -0.006084852 0.001170257 16 1 0.000577659 -0.000242073 -0.001141908 17 1 -0.002405182 -0.000230438 0.000486402 18 1 0.001518020 0.000578836 -0.001411290 19 1 0.001517803 -0.000580861 -0.001413322 20 1 -0.002408445 0.000220909 0.000497899 21 1 0.000577473 0.000242495 -0.001146558 22 1 -0.003327557 0.000537474 -0.001809412 23 1 -0.003328628 -0.000533671 -0.001806775 ------------------------------------------------------------------- Cartesian Forces: Max 0.009627193 RMS 0.004121111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005802551 RMS 0.001415488 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 0.00053 0.00056 0.00208 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02292 0.02359 0.02511 Eigenvalues --- 0.02910 0.03109 0.03317 0.03322 0.03728 Eigenvalues --- 0.04172 0.04290 0.04731 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05635 0.06218 0.06464 Eigenvalues --- 0.08244 0.08399 0.08866 0.09429 0.11207 Eigenvalues --- 0.11788 0.12180 0.12728 0.15495 0.16241 Eigenvalues --- 0.16922 0.18901 0.23092 0.23912 0.25536 Eigenvalues --- 0.26074 0.27579 0.28270 0.29839 0.30385 Eigenvalues --- 0.31002 0.32080 0.33290 0.33983 0.35156 Eigenvalues --- 0.35181 0.36042 0.36147 0.38807 0.38931 Eigenvalues --- 0.40724 0.41006 0.43300 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D23 1 0.55604 0.55554 0.18275 -0.18262 -0.14319 D11 R1 D8 D6 D96 1 0.14299 -0.13452 0.11440 -0.11431 0.11019 RFO step: Lambda0=7.760439960D-04 Lambda=-3.71419535D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02762845 RMS(Int)= 0.00035622 Iteration 2 RMS(Cart)= 0.00035040 RMS(Int)= 0.00016787 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63019 0.00244 0.00000 -0.00817 -0.00774 2.62244 R2 2.64265 -0.00221 0.00000 -0.01145 -0.01145 2.63120 R3 2.03220 0.00091 0.00000 0.00296 0.00296 2.03516 R4 4.22887 0.00082 0.00000 0.12798 0.12812 4.35699 R5 2.64288 -0.00221 0.00000 -0.01161 -0.01161 2.63128 R6 2.03227 0.00091 0.00000 0.00290 0.00290 2.03517 R7 4.22532 0.00084 0.00000 0.12979 0.12993 4.35524 R8 2.07568 -0.00056 0.00000 0.00032 0.00032 2.07600 R9 2.07266 -0.00060 0.00000 0.00197 0.00182 2.07448 R10 2.70715 -0.00403 0.00000 -0.01503 -0.01514 2.69201 R11 2.70706 -0.00403 0.00000 -0.01498 -0.01509 2.69196 R12 4.35104 0.00154 0.00000 0.07376 0.07376 4.42480 R13 4.34993 0.00153 0.00000 0.07380 0.07380 4.42373 R14 2.62405 0.00580 0.00000 -0.00467 -0.00480 2.61926 R15 2.65541 -0.00456 0.00000 0.00381 0.00353 2.65894 R16 2.05461 0.00059 0.00000 0.00190 0.00190 2.05651 R17 2.85706 0.00125 0.00000 0.00511 0.00515 2.86221 R18 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R19 2.93270 0.00134 0.00000 0.01207 0.01200 2.94469 R20 2.08330 -0.00214 0.00000 -0.00677 -0.00677 2.07653 R21 2.07894 -0.00230 0.00000 -0.00847 -0.00848 2.07046 R22 2.85714 0.00125 0.00000 0.00505 0.00509 2.86224 R23 2.08329 -0.00214 0.00000 -0.00676 -0.00676 2.07653 R24 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07046 R25 2.62420 0.00580 0.00000 -0.00478 -0.00491 2.61929 R26 2.05818 -0.00013 0.00000 -0.00024 -0.00024 2.05794 R27 2.05459 0.00059 0.00000 0.00192 0.00192 2.05651 A1 1.90440 -0.00096 0.00000 -0.00070 -0.00095 1.90346 A2 2.26416 -0.00236 0.00000 -0.03676 -0.03658 2.22758 A3 1.87204 -0.00033 0.00000 -0.00643 -0.00641 1.86564 A4 1.97477 0.00162 0.00000 0.02154 0.02104 1.99581 A5 1.81055 0.00235 0.00000 0.03159 0.03152 1.84207 A6 1.53694 0.00144 0.00000 0.00850 0.00801 1.54495 A7 1.90419 -0.00096 0.00000 -0.00057 -0.00080 1.90339 A8 2.26385 -0.00236 0.00000 -0.03658 -0.03640 2.22745 A9 1.87253 -0.00033 0.00000 -0.00667 -0.00665 1.86588 A10 1.97446 0.00162 0.00000 0.02170 0.02123 1.99568 A11 1.81084 0.00235 0.00000 0.03137 0.03129 1.84214 A12 1.53761 0.00144 0.00000 0.00806 0.00756 1.54517 A13 1.96639 -0.00221 0.00000 -0.04341 -0.04337 1.92302 A14 1.90582 0.00048 0.00000 0.01023 0.01015 1.91596 A15 1.90586 0.00048 0.00000 0.01021 0.01012 1.91598 A16 1.90540 -0.00011 0.00000 0.01092 0.01097 1.91636 A17 1.90546 -0.00011 0.00000 0.01088 0.01093 1.91639 A18 1.87259 0.00167 0.00000 0.00330 0.00296 1.87555 A19 1.81078 -0.00015 0.00000 -0.00277 -0.00276 1.80802 A20 1.81097 -0.00015 0.00000 -0.00291 -0.00290 1.80807 A21 1.06638 -0.00019 0.00000 -0.00785 -0.00793 1.05844 A22 1.87000 0.00008 0.00000 -0.00299 -0.00315 1.86685 A23 1.87004 0.00009 0.00000 -0.00302 -0.00317 1.86687 A24 2.06415 -0.00014 0.00000 0.00347 0.00334 2.06750 A25 2.10599 -0.00008 0.00000 -0.00661 -0.00683 2.09915 A26 2.09457 0.00001 0.00000 -0.00349 -0.00377 2.09080 A27 1.69973 0.00293 0.00000 0.02277 0.02265 1.72238 A28 1.66298 -0.00130 0.00000 -0.02539 -0.02535 1.63762 A29 1.71629 0.00018 0.00000 0.01651 0.01674 1.73302 A30 2.09883 -0.00030 0.00000 0.00095 0.00119 2.10002 A31 2.09372 -0.00069 0.00000 -0.01179 -0.01223 2.08149 A32 2.01373 0.00020 0.00000 0.00481 0.00492 2.01865 A33 1.96753 -0.00039 0.00000 -0.00011 -0.00029 1.96724 A34 1.87862 0.00009 0.00000 -0.00030 -0.00034 1.87828 A35 1.92202 -0.00001 0.00000 -0.00743 -0.00718 1.91484 A36 1.90917 0.00015 0.00000 -0.00227 -0.00210 1.90707 A37 1.93729 0.00030 0.00000 0.01020 0.01006 1.94734 A38 1.84412 -0.00013 0.00000 -0.00041 -0.00047 1.84364 A39 1.96749 -0.00039 0.00000 -0.00007 -0.00025 1.96724 A40 1.90920 0.00015 0.00000 -0.00230 -0.00213 1.90708 A41 1.93725 0.00030 0.00000 0.01020 0.01006 1.94731 A42 1.87853 0.00009 0.00000 -0.00031 -0.00035 1.87819 A43 1.92210 -0.00001 0.00000 -0.00743 -0.00718 1.91492 A44 1.84418 -0.00013 0.00000 -0.00043 -0.00049 1.84369 A45 1.66367 -0.00131 0.00000 -0.02570 -0.02566 1.63802 A46 1.70055 0.00292 0.00000 0.02235 0.02222 1.72277 A47 1.71589 0.00019 0.00000 0.01654 0.01677 1.73266 A48 2.09856 -0.00030 0.00000 0.00107 0.00131 2.09987 A49 2.01368 0.00020 0.00000 0.00484 0.00495 2.01863 A50 2.09357 -0.00069 0.00000 -0.01167 -0.01210 2.08147 A51 2.06402 -0.00015 0.00000 0.00354 0.00342 2.06744 A52 2.09461 0.00001 0.00000 -0.00354 -0.00381 2.09080 A53 2.10604 -0.00008 0.00000 -0.00663 -0.00685 2.09918 A54 2.15103 0.00000 0.00000 0.00533 0.00515 2.15618 A55 2.15158 0.00000 0.00000 0.00526 0.00509 2.15667 D1 0.00020 0.00000 0.00000 -0.00019 -0.00019 0.00001 D2 2.54643 -0.00263 0.00000 -0.01980 -0.01967 2.52676 D3 -1.95100 -0.00210 0.00000 -0.03298 -0.03279 -1.98379 D4 -2.54774 0.00263 0.00000 0.02053 0.02038 -2.52735 D5 -0.00151 0.00000 0.00000 0.00092 0.00091 -0.00060 D6 1.78425 0.00053 0.00000 -0.01226 -0.01222 1.77203 D7 1.95092 0.00210 0.00000 0.03291 0.03273 1.98365 D8 -1.78604 -0.00053 0.00000 0.01329 0.01325 -1.77279 D9 -0.00028 0.00000 0.00000 0.00012 0.00013 -0.00016 D10 0.04810 0.00057 0.00000 0.02704 0.02706 0.07516 D11 2.70279 -0.00290 0.00000 -0.01026 -0.01079 2.69200 D12 -1.94294 0.00021 0.00000 0.01922 0.01914 -1.92380 D13 0.99996 -0.00105 0.00000 -0.01188 -0.01174 0.98822 D14 -1.12027 -0.00102 0.00000 -0.01184 -0.01160 -1.13187 D15 3.12697 -0.00098 0.00000 -0.01436 -0.01402 3.11294 D16 3.01408 -0.00119 0.00000 -0.00082 -0.00091 3.01317 D17 0.89385 -0.00116 0.00000 -0.00078 -0.00076 0.89309 D18 -1.14210 -0.00112 0.00000 -0.00330 -0.00319 -1.14529 D19 -1.29049 0.00100 0.00000 0.02571 0.02576 -1.26473 D20 2.87246 0.00104 0.00000 0.02576 0.02590 2.89837 D21 0.83651 0.00107 0.00000 0.02324 0.02348 0.85999 D22 -0.04843 -0.00057 0.00000 -0.02674 -0.02676 -0.07519 D23 -2.70170 0.00290 0.00000 0.00970 0.01021 -2.69149 D24 1.94323 -0.00021 0.00000 -0.01924 -0.01917 1.92406 D25 1.12073 0.00101 0.00000 0.01161 0.01137 1.13209 D26 -0.99952 0.00104 0.00000 0.01167 0.01153 -0.98799 D27 -3.12648 0.00097 0.00000 0.01411 0.01378 -3.11270 D28 -0.89349 0.00115 0.00000 0.00058 0.00056 -0.89293 D29 -3.01375 0.00119 0.00000 0.00065 0.00073 -3.01302 D30 1.14248 0.00112 0.00000 0.00309 0.00298 1.14546 D31 -2.87197 -0.00104 0.00000 -0.02603 -0.02617 -2.89814 D32 1.29096 -0.00101 0.00000 -0.02596 -0.02601 1.26496 D33 -0.83599 -0.00108 0.00000 -0.02352 -0.02376 -0.85976 D34 2.59072 0.00012 0.00000 0.00454 0.00457 2.59530 D35 -2.59105 -0.00012 0.00000 -0.00448 -0.00452 -2.59557 D36 -1.57198 -0.00082 0.00000 -0.00360 -0.00357 -1.57555 D37 -0.47057 -0.00106 0.00000 -0.01262 -0.01266 -0.48323 D38 0.47014 0.00106 0.00000 0.01273 0.01277 0.48292 D39 1.57156 0.00082 0.00000 0.00371 0.00368 1.57524 D40 -2.14046 -0.00279 0.00000 -0.06270 -0.06277 -2.20323 D41 1.98592 -0.00028 0.00000 -0.02252 -0.02254 1.96338 D42 -0.07692 -0.00103 0.00000 -0.04319 -0.04336 -0.12028 D43 2.14056 0.00279 0.00000 0.06260 0.06267 2.20322 D44 -1.98576 0.00028 0.00000 0.02238 0.02240 -1.96335 D45 0.07704 0.00103 0.00000 0.04308 0.04325 0.12029 D46 1.23081 0.00047 0.00000 0.02860 0.02860 1.25941 D47 -0.48513 0.00060 0.00000 0.03181 0.03180 -0.45333 D48 -1.23090 -0.00048 0.00000 -0.02870 -0.02870 -1.25960 D49 0.48473 -0.00060 0.00000 -0.03169 -0.03168 0.45305 D50 -1.14820 0.00144 0.00000 0.00803 0.00815 -1.14006 D51 0.60671 0.00163 0.00000 -0.00770 -0.00758 0.59913 D52 -2.96495 -0.00043 0.00000 -0.02257 -0.02228 -2.98723 D53 1.78808 0.00026 0.00000 -0.02878 -0.02877 1.75931 D54 -2.74019 0.00045 0.00000 -0.04451 -0.04449 -2.78469 D55 -0.02867 -0.00160 0.00000 -0.05938 -0.05919 -0.08786 D56 0.00027 0.00000 0.00000 -0.00020 -0.00020 0.00007 D57 2.93773 -0.00118 0.00000 -0.03709 -0.03724 2.90048 D58 -2.93740 0.00118 0.00000 0.03675 0.03691 -2.90049 D59 0.00006 0.00000 0.00000 -0.00014 -0.00014 -0.00008 D60 1.20014 0.00111 0.00000 0.01983 0.01961 1.21975 D61 -2.97607 0.00112 0.00000 0.01672 0.01658 -2.95949 D62 -0.97386 0.00101 0.00000 0.01222 0.01213 -0.96173 D63 -0.57549 -0.00147 0.00000 0.00842 0.00830 -0.56719 D64 1.53149 -0.00146 0.00000 0.00531 0.00527 1.53675 D65 -2.74949 -0.00157 0.00000 0.00081 0.00082 -2.74867 D66 2.97740 0.00070 0.00000 0.02651 0.02650 3.00390 D67 -1.19881 0.00070 0.00000 0.02341 0.02347 -1.17534 D68 0.80340 0.00060 0.00000 0.01890 0.01903 0.82243 D69 -0.00073 0.00000 0.00000 0.00023 0.00023 -0.00050 D70 2.08857 -0.00004 0.00000 -0.00177 -0.00181 2.08675 D71 -2.16638 0.00007 0.00000 0.00225 0.00216 -2.16422 D72 -2.09014 0.00004 0.00000 0.00223 0.00228 -2.08786 D73 -0.00084 0.00000 0.00000 0.00023 0.00023 -0.00061 D74 2.02739 0.00011 0.00000 0.00426 0.00421 2.03160 D75 2.16488 -0.00007 0.00000 -0.00183 -0.00173 2.16315 D76 -2.02900 -0.00011 0.00000 -0.00383 -0.00378 -2.03279 D77 -0.00077 0.00000 0.00000 0.00020 0.00020 -0.00057 D78 1.74729 0.00017 0.00000 0.02739 0.02743 1.77472 D79 -0.44401 0.00046 0.00000 0.02559 0.02582 -0.41818 D80 -2.51190 0.00020 0.00000 0.02317 0.02328 -2.48862 D81 -1.20019 -0.00110 0.00000 -0.01962 -0.01941 -1.21959 D82 0.57678 0.00147 0.00000 -0.00887 -0.00875 0.56802 D83 -2.97735 -0.00070 0.00000 -0.02620 -0.02619 -3.00354 D84 2.97606 -0.00111 0.00000 -0.01651 -0.01636 2.95970 D85 -1.53016 0.00146 0.00000 -0.00576 -0.00571 -1.53587 D86 1.19891 -0.00070 0.00000 -0.02309 -0.02315 1.17576 D87 0.97379 -0.00100 0.00000 -0.01198 -0.01189 0.96190 D88 2.75075 0.00157 0.00000 -0.00122 -0.00124 2.74951 D89 -0.80337 -0.00060 0.00000 -0.01855 -0.01868 -0.82205 D90 0.44496 -0.00046 0.00000 -0.02588 -0.02611 0.41886 D91 -1.74631 -0.00017 0.00000 -0.02773 -0.02777 -1.77408 D92 2.51291 -0.00020 0.00000 -0.02349 -0.02361 2.48931 D93 1.14869 -0.00145 0.00000 -0.00821 -0.00832 1.14037 D94 -1.78738 -0.00027 0.00000 0.02854 0.02853 -1.75885 D95 -0.60749 -0.00163 0.00000 0.00812 0.00800 -0.59949 D96 2.73963 -0.00045 0.00000 0.04487 0.04485 2.78448 D97 2.96544 0.00042 0.00000 0.02219 0.02191 2.98735 D98 0.02937 0.00160 0.00000 0.05894 0.05876 0.08813 Item Value Threshold Converged? Maximum Force 0.005803 0.000450 NO RMS Force 0.001415 0.000300 NO Maximum Displacement 0.118818 0.001800 NO RMS Displacement 0.027587 0.001200 NO Predicted change in Energy=-1.633935D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731320 -0.693407 -1.003342 2 6 0 0.731599 0.694331 -1.002330 3 6 0 2.415348 -0.000902 0.341980 4 1 0 3.488914 -0.000985 0.108933 5 1 0 2.263835 -0.001685 1.429242 6 8 0 1.797399 -1.148876 -0.232157 7 8 0 1.797925 1.148174 -0.230458 8 1 0 0.454681 -1.350322 -1.810670 9 1 0 0.455683 1.352428 -1.808949 10 6 0 -2.111812 -0.702587 -0.658879 11 6 0 -1.170551 -1.363821 0.114381 12 6 0 -0.721344 -0.779751 1.437687 13 6 0 -0.720990 0.778513 1.438483 14 6 0 -1.169278 1.364146 0.115538 15 6 0 -2.111206 0.704464 -0.658265 16 1 0 -2.677561 -1.242750 -1.415491 17 1 0 -1.062355 -2.442803 0.014136 18 1 0 -1.410853 -1.142578 2.212550 19 1 0 -1.410802 1.140870 2.213292 20 1 0 -1.060203 2.443136 0.016330 21 1 0 -2.676430 1.245775 -1.414447 22 1 0 0.262109 1.180993 1.706718 23 1 0 0.261711 -1.182991 1.704944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387738 0.000000 3 C 2.263936 2.263963 0.000000 4 H 3.053020 3.053056 1.098569 0.000000 5 H 2.957118 2.957148 1.097768 1.801121 0.000000 6 O 1.392373 2.264179 1.424549 2.072491 2.072162 7 O 2.264159 1.392412 1.424525 2.072485 2.072160 8 H 1.076961 2.216010 3.209214 3.835643 3.948277 9 H 2.215946 1.076966 3.209094 3.835425 3.948280 10 C 2.863938 3.186586 4.689271 5.696483 4.898755 11 C 2.305617 3.016821 3.842918 4.854685 3.921642 12 C 2.841886 3.199632 3.412626 4.483117 3.084924 13 C 3.199728 2.841597 3.412685 4.483147 3.085121 14 C 3.016237 2.304694 3.842418 4.854109 3.921425 15 C 3.186389 2.863569 4.689107 5.696279 4.898706 16 H 3.477371 3.942760 5.528889 6.472346 5.835250 17 H 2.704241 3.754076 4.262016 5.165802 4.361780 18 H 3.890067 4.277826 4.409339 5.453087 3.926645 19 H 4.277849 3.889667 4.409635 5.453383 3.927229 20 H 3.753290 2.703062 4.261317 5.164955 4.361501 21 H 3.942358 3.476866 5.528602 6.471983 5.835147 22 H 3.328357 2.792168 2.809951 3.789757 2.341501 23 H 2.791960 3.327832 2.809476 3.789357 2.340939 6 7 8 9 10 6 O 0.000000 7 O 2.297050 0.000000 8 H 2.082108 3.247131 0.000000 9 H 3.246998 2.082058 2.702751 0.000000 10 C 3.957676 4.346827 2.886706 3.483932 0.000000 11 C 2.995833 3.903957 2.519400 3.704301 1.386050 12 C 3.044454 3.584176 3.501487 4.058599 2.516931 13 C 3.584431 3.044166 4.058464 3.501392 2.920097 14 C 3.903503 2.995104 3.703492 2.518786 2.399891 15 C 4.346680 3.957424 3.483384 2.886668 1.407051 16 H 4.629725 5.210642 3.158904 4.087417 1.088260 17 H 3.148508 4.597406 2.612437 4.475696 2.140716 18 H 4.033548 4.638112 4.439558 5.087383 2.988318 19 H 4.638503 4.033348 5.087075 4.439251 3.484123 20 H 4.596757 3.147495 4.474721 2.611359 3.384872 21 H 5.210308 4.629385 4.086633 3.158661 2.164668 22 H 3.397740 2.472338 4.337817 3.525162 3.844402 23 H 2.472218 3.397067 3.524879 4.337443 3.384089 11 12 13 14 15 11 C 0.000000 12 C 1.514617 0.000000 13 C 2.558309 1.558263 0.000000 14 C 2.727968 2.558322 1.514632 0.000000 15 C 2.399921 2.920210 2.516850 1.386067 0.000000 16 H 2.150871 3.490240 4.007348 3.378591 2.164669 17 H 1.089017 2.215521 3.538668 3.809800 3.384894 18 H 2.123443 1.098853 2.183044 3.277115 3.484773 19 H 3.276679 2.183048 1.098851 2.123383 2.987784 20 H 3.809818 3.538654 2.215525 1.089017 2.140716 21 H 3.378606 4.007465 3.490170 2.150901 1.088258 22 H 3.326279 2.209994 1.095639 2.148084 3.384206 23 H 2.148013 1.095640 2.210022 3.325935 3.844214 16 17 18 19 20 16 H 0.000000 17 H 2.468370 0.000000 18 H 3.844121 2.577802 0.000000 19 H 4.522652 4.219054 2.283448 0.000000 20 H 4.272202 4.885940 4.219441 2.577879 0.000000 21 H 2.488525 4.272200 4.523386 3.843606 2.468398 22 H 4.925888 4.213187 2.907516 1.748388 2.489764 23 H 4.287190 2.489801 1.748361 2.907929 4.212798 21 22 23 21 H 0.000000 22 H 4.287293 0.000000 23 H 4.925665 2.363985 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 0.747748 -0.693599 -0.983129 2 6 0 0.747730 0.694139 -0.982597 3 6 0 2.394259 -0.000285 0.407456 4 1 0 3.473791 -0.000229 0.203826 5 1 0 2.213098 -0.000723 1.490173 6 8 0 1.792449 -1.148583 -0.182946 7 8 0 1.792481 1.148467 -0.182039 8 1 0 0.493397 -1.350850 -1.797482 9 1 0 0.493825 1.351901 -1.796683 10 6 0 -2.103732 -0.703241 -0.716465 11 6 0 -1.183818 -1.364016 0.082453 12 6 0 -0.771046 -0.779396 1.417333 13 6 0 -0.771017 0.778867 1.417591 14 6 0 -1.183109 1.363952 0.082688 15 6 0 -2.103417 0.703810 -0.716329 16 1 0 -2.648493 -1.243781 -1.488061 17 1 0 -1.072714 -2.443010 -0.014420 18 1 0 -1.481396 -1.142096 2.173197 19 1 0 -1.481811 1.141352 2.173138 20 1 0 -1.071574 2.442930 -0.013882 21 1 0 -2.647876 1.244744 -1.487860 22 1 0 0.204308 1.181642 1.712443 23 1 0 0.204419 -1.182343 1.711488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097873 1.0248568 0.9594309 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 652.1252906387 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\exo_b3lyp_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000138 0.005303 -0.000053 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) = -500.488544841 A.U. after 13 cycles NFock= 13 Conv=0.64D-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 -0.000538584 -0.001388368 0.001117727 2 6 -0.000542778 0.001382459 0.001115024 3 6 0.000132135 -0.000001280 -0.000642926 4 1 0.000050516 -0.000000870 0.000218664 5 1 0.000257135 0.000000192 0.000350647 6 8 0.001359998 0.000040477 -0.000359147 7 8 0.001364815 -0.000039870 -0.000361106 8 1 0.000292392 0.000359807 -0.000554542 9 1 0.000289973 -0.000361186 -0.000560314 10 6 -0.001319855 0.000252505 0.000002263 11 6 0.000996169 -0.000056875 -0.000519814 12 6 -0.000474201 0.000037305 0.000448573 13 6 -0.000474348 -0.000040098 0.000454086 14 6 0.001001165 0.000067539 -0.000513392 15 6 -0.001330436 -0.000252771 -0.000008492 16 1 -0.000000984 0.000008965 -0.000054080 17 1 -0.000300190 -0.000082323 0.000330998 18 1 0.000004920 0.000011286 0.000041799 19 1 0.000007037 -0.000012485 0.000043120 20 1 -0.000305731 0.000083574 0.000336697 21 1 -0.000001853 -0.000009032 -0.000053184 22 1 -0.000234407 0.000224209 -0.000418099 23 1 -0.000232885 -0.000223160 -0.000414501 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388368 RMS 0.000546856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001021519 RMS 0.000250349 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 0.00053 0.00057 0.00208 0.00369 Eigenvalues --- 0.00737 0.01368 0.01421 0.01492 0.01527 Eigenvalues --- 0.01783 0.01977 0.02291 0.02353 0.02510 Eigenvalues --- 0.02903 0.03109 0.03311 0.03321 0.03727 Eigenvalues --- 0.04129 0.04286 0.04728 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05474 0.06222 0.06463 Eigenvalues --- 0.08235 0.08347 0.08870 0.09355 0.11188 Eigenvalues --- 0.11770 0.12153 0.12715 0.15487 0.16231 Eigenvalues --- 0.16913 0.18890 0.23045 0.23905 0.25522 Eigenvalues --- 0.26041 0.27577 0.28250 0.29816 0.30385 Eigenvalues --- 0.30983 0.32068 0.33291 0.33976 0.35156 Eigenvalues --- 0.35181 0.36041 0.36145 0.38807 0.38930 Eigenvalues --- 0.40716 0.40989 0.43210 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D23 1 0.55825 0.55795 0.18001 -0.18000 -0.14547 D11 R1 D6 D8 D51 1 0.14539 -0.13253 -0.11199 0.11192 -0.10530 RFO step: Lambda0=3.175406417D-06 Lambda=-2.27466936D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00867446 RMS(Int)= 0.00007965 Iteration 2 RMS(Cart)= 0.00007150 RMS(Int)= 0.00004525 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62244 0.00090 0.00000 0.00197 0.00206 2.62450 R2 2.63120 0.00053 0.00000 0.00113 0.00120 2.63241 R3 2.03516 0.00012 0.00000 0.00060 0.00060 2.03576 R4 4.35699 0.00064 0.00000 0.02246 0.02248 4.37947 R5 2.63128 0.00053 0.00000 0.00096 0.00102 2.63230 R6 2.03517 0.00012 0.00000 0.00056 0.00056 2.03573 R7 4.35524 0.00065 0.00000 0.02477 0.02480 4.38004 R8 2.07600 0.00000 0.00000 -0.00090 -0.00090 2.07510 R9 2.07448 0.00027 0.00000 0.00179 0.00182 2.07630 R10 2.69201 -0.00013 0.00000 0.00078 0.00074 2.69275 R11 2.69196 -0.00013 0.00000 0.00085 0.00082 2.69278 R12 4.42480 0.00052 0.00000 -0.00165 -0.00166 4.42313 R13 4.42373 0.00052 0.00000 -0.00067 -0.00068 4.42305 R14 2.61926 0.00101 0.00000 0.00050 0.00050 2.61976 R15 2.65894 -0.00008 0.00000 0.00191 0.00190 2.66084 R16 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R17 2.86221 0.00009 0.00000 0.00078 0.00075 2.86296 R18 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R19 2.94469 -0.00003 0.00000 0.00035 0.00031 2.94500 R20 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R21 2.07046 0.00016 0.00000 -0.00020 -0.00026 2.07020 R22 2.86224 0.00009 0.00000 0.00070 0.00067 2.86291 R23 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R24 2.07046 0.00016 0.00000 -0.00019 -0.00024 2.07022 R25 2.61929 0.00102 0.00000 0.00041 0.00041 2.61970 R26 2.05794 0.00002 0.00000 0.00010 0.00010 2.05804 R27 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 A1 1.90346 -0.00017 0.00000 -0.00089 -0.00101 1.90244 A2 2.22758 -0.00024 0.00000 -0.00816 -0.00816 2.21942 A3 1.86564 -0.00010 0.00000 -0.00124 -0.00125 1.86439 A4 1.99581 0.00010 0.00000 -0.00091 -0.00099 1.99483 A5 1.84207 0.00054 0.00000 0.01975 0.01979 1.86185 A6 1.54495 0.00016 0.00000 0.00026 0.00022 1.54517 A7 1.90339 -0.00017 0.00000 -0.00073 -0.00084 1.90256 A8 2.22745 -0.00024 0.00000 -0.00786 -0.00786 2.21958 A9 1.86588 -0.00010 0.00000 -0.00166 -0.00166 1.86422 A10 1.99568 0.00010 0.00000 -0.00069 -0.00075 1.99493 A11 1.84214 0.00054 0.00000 0.01961 0.01965 1.86178 A12 1.54517 0.00016 0.00000 -0.00033 -0.00037 1.54480 A13 1.92302 0.00018 0.00000 -0.00307 -0.00314 1.91988 A14 1.91596 -0.00005 0.00000 -0.00020 -0.00016 1.91580 A15 1.91598 -0.00005 0.00000 -0.00025 -0.00021 1.91577 A16 1.91636 -0.00023 0.00000 0.00267 0.00278 1.91914 A17 1.91639 -0.00023 0.00000 0.00261 0.00273 1.91912 A18 1.87555 0.00038 0.00000 -0.00169 -0.00193 1.87362 A19 1.80802 0.00013 0.00000 0.01464 0.01459 1.82261 A20 1.80807 0.00013 0.00000 0.01464 0.01459 1.82266 A21 1.05844 -0.00018 0.00000 0.00292 0.00291 1.06136 A22 1.86685 -0.00004 0.00000 -0.00115 -0.00138 1.86547 A23 1.86687 -0.00004 0.00000 -0.00119 -0.00142 1.86545 A24 2.06750 -0.00010 0.00000 0.00021 0.00021 2.06771 A25 2.09915 0.00007 0.00000 0.00012 0.00012 2.09927 A26 2.09080 0.00001 0.00000 -0.00064 -0.00063 2.09016 A27 1.72238 0.00058 0.00000 0.00463 0.00465 1.72703 A28 1.63762 -0.00025 0.00000 -0.00342 -0.00343 1.63419 A29 1.73302 0.00002 0.00000 0.00635 0.00634 1.73937 A30 2.10002 -0.00011 0.00000 -0.00071 -0.00072 2.09930 A31 2.08149 -0.00005 0.00000 -0.00071 -0.00075 2.08074 A32 2.01865 0.00000 0.00000 -0.00189 -0.00188 2.01677 A33 1.96724 0.00007 0.00000 0.00052 0.00053 1.96776 A34 1.87828 -0.00003 0.00000 0.00155 0.00157 1.87985 A35 1.91484 0.00000 0.00000 -0.00496 -0.00499 1.90985 A36 1.90707 0.00000 0.00000 0.00006 0.00005 1.90712 A37 1.94734 -0.00006 0.00000 0.00252 0.00253 1.94987 A38 1.84364 0.00003 0.00000 0.00031 0.00032 1.84396 A39 1.96724 0.00007 0.00000 0.00050 0.00051 1.96775 A40 1.90708 0.00000 0.00000 0.00005 0.00004 1.90711 A41 1.94731 -0.00006 0.00000 0.00256 0.00257 1.94987 A42 1.87819 -0.00003 0.00000 0.00168 0.00169 1.87988 A43 1.91492 0.00000 0.00000 -0.00502 -0.00505 1.90987 A44 1.84369 0.00003 0.00000 0.00023 0.00024 1.84393 A45 1.63802 -0.00025 0.00000 -0.00393 -0.00394 1.63407 A46 1.72277 0.00058 0.00000 0.00411 0.00413 1.72690 A47 1.73266 0.00002 0.00000 0.00652 0.00652 1.73918 A48 2.09987 -0.00011 0.00000 -0.00048 -0.00048 2.09938 A49 2.01863 0.00000 0.00000 -0.00181 -0.00180 2.01683 A50 2.08147 -0.00005 0.00000 -0.00065 -0.00068 2.08078 A51 2.06744 -0.00011 0.00000 0.00034 0.00034 2.06777 A52 2.09080 0.00001 0.00000 -0.00065 -0.00065 2.09015 A53 2.09918 0.00008 0.00000 0.00006 0.00006 2.09924 A54 2.15618 0.00021 0.00000 -0.00142 -0.00144 2.15474 A55 2.15667 0.00021 0.00000 -0.00190 -0.00192 2.15475 D1 0.00001 0.00000 0.00000 -0.00016 -0.00016 -0.00015 D2 2.52676 -0.00051 0.00000 -0.01624 -0.01624 2.51052 D3 -1.98379 -0.00049 0.00000 -0.02177 -0.02178 -2.00557 D4 -2.52735 0.00051 0.00000 0.01722 0.01722 -2.51014 D5 -0.00060 0.00000 0.00000 0.00114 0.00114 0.00053 D6 1.77203 0.00001 0.00000 -0.00439 -0.00441 1.76762 D7 1.98365 0.00050 0.00000 0.02174 0.02175 2.00540 D8 -1.77279 -0.00001 0.00000 0.00566 0.00567 -1.76712 D9 -0.00016 0.00000 0.00000 0.00013 0.00013 -0.00003 D10 0.07516 0.00013 0.00000 0.02461 0.02462 0.09978 D11 2.69200 -0.00041 0.00000 0.00695 0.00691 2.69891 D12 -1.92380 0.00006 0.00000 0.01646 0.01640 -1.90740 D13 0.98822 -0.00012 0.00000 -0.00187 -0.00187 0.98635 D14 -1.13187 -0.00004 0.00000 -0.00118 -0.00117 -1.13304 D15 3.11294 0.00001 0.00000 0.00050 0.00051 3.11346 D16 3.01317 -0.00010 0.00000 0.00590 0.00588 3.01905 D17 0.89309 -0.00003 0.00000 0.00658 0.00658 0.89966 D18 -1.14529 0.00002 0.00000 0.00826 0.00826 -1.13702 D19 -1.26473 0.00010 0.00000 0.00700 0.00701 -1.25772 D20 2.89837 0.00018 0.00000 0.00769 0.00771 2.90607 D21 0.85999 0.00023 0.00000 0.00937 0.00939 0.86939 D22 -0.07519 -0.00014 0.00000 -0.02436 -0.02437 -0.09955 D23 -2.69149 0.00041 0.00000 -0.00783 -0.00779 -2.69928 D24 1.92406 -0.00006 0.00000 -0.01667 -0.01661 1.90745 D25 1.13209 0.00004 0.00000 0.00105 0.00104 1.13313 D26 -0.98799 0.00011 0.00000 0.00170 0.00170 -0.98629 D27 -3.11270 -0.00001 0.00000 -0.00063 -0.00065 -3.11335 D28 -0.89293 0.00003 0.00000 -0.00666 -0.00665 -0.89958 D29 -3.01302 0.00010 0.00000 -0.00601 -0.00599 -3.01901 D30 1.14546 -0.00002 0.00000 -0.00834 -0.00834 1.13711 D31 -2.89814 -0.00018 0.00000 -0.00782 -0.00783 -2.90597 D32 1.26496 -0.00010 0.00000 -0.00717 -0.00717 1.25779 D33 -0.85976 -0.00023 0.00000 -0.00950 -0.00952 -0.86927 D34 2.59530 0.00007 0.00000 -0.00359 -0.00366 2.59164 D35 -2.59557 -0.00007 0.00000 0.00375 0.00382 -2.59174 D36 -1.57555 -0.00002 0.00000 -0.00409 -0.00409 -1.57964 D37 -0.48323 -0.00017 0.00000 0.00325 0.00339 -0.47984 D38 0.48292 0.00017 0.00000 -0.00299 -0.00314 0.47978 D39 1.57524 0.00002 0.00000 0.00435 0.00435 1.57959 D40 -2.20323 -0.00039 0.00000 -0.03783 -0.03777 -2.24100 D41 1.96338 -0.00043 0.00000 -0.03559 -0.03555 1.92783 D42 -0.12028 -0.00026 0.00000 -0.03924 -0.03926 -0.15954 D43 2.20322 0.00039 0.00000 0.03776 0.03771 2.24093 D44 -1.96335 0.00043 0.00000 0.03546 0.03542 -1.92793 D45 0.12029 0.00026 0.00000 0.03914 0.03916 0.15945 D46 1.25941 0.00019 0.00000 0.01682 0.01683 1.27624 D47 -0.45333 0.00014 0.00000 0.00719 0.00716 -0.44617 D48 -1.25960 -0.00019 0.00000 -0.01646 -0.01647 -1.27607 D49 0.45305 -0.00014 0.00000 -0.00683 -0.00680 0.44625 D50 -1.14006 0.00022 0.00000 0.00116 0.00117 -1.13889 D51 0.59913 0.00025 0.00000 -0.00020 -0.00021 0.59892 D52 -2.98723 -0.00015 0.00000 -0.00906 -0.00906 -2.99629 D53 1.75931 0.00012 0.00000 -0.00034 -0.00033 1.75898 D54 -2.78469 0.00015 0.00000 -0.00170 -0.00171 -2.78640 D55 -0.08786 -0.00025 0.00000 -0.01056 -0.01056 -0.09842 D56 0.00007 0.00000 0.00000 -0.00023 -0.00023 -0.00016 D57 2.90048 -0.00009 0.00000 -0.00135 -0.00135 2.89913 D58 -2.90049 0.00009 0.00000 0.00116 0.00116 -2.89933 D59 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00004 D60 1.21975 0.00022 0.00000 0.00311 0.00312 1.22287 D61 -2.95949 0.00024 0.00000 0.00456 0.00457 -2.95492 D62 -0.96173 0.00025 0.00000 0.00321 0.00323 -0.95849 D63 -0.56719 -0.00029 0.00000 -0.00010 -0.00010 -0.56729 D64 1.53675 -0.00027 0.00000 0.00135 0.00135 1.53810 D65 -2.74867 -0.00026 0.00000 0.00001 0.00002 -2.74865 D66 3.00390 0.00011 0.00000 0.00818 0.00818 3.01209 D67 -1.17534 0.00013 0.00000 0.00963 0.00963 -1.16571 D68 0.82243 0.00014 0.00000 0.00829 0.00829 0.83072 D69 -0.00050 0.00000 0.00000 0.00062 0.00062 0.00012 D70 2.08675 0.00000 0.00000 0.00309 0.00310 2.08986 D71 -2.16422 0.00000 0.00000 0.00491 0.00493 -2.15928 D72 -2.08786 0.00000 0.00000 -0.00172 -0.00173 -2.08959 D73 -0.00061 0.00000 0.00000 0.00075 0.00075 0.00014 D74 2.03160 0.00000 0.00000 0.00257 0.00259 2.03419 D75 2.16315 0.00000 0.00000 -0.00361 -0.00364 2.15951 D76 -2.03279 0.00000 0.00000 -0.00114 -0.00116 -2.03394 D77 -0.00057 0.00000 0.00000 0.00068 0.00068 0.00010 D78 1.77472 0.00016 0.00000 0.00472 0.00468 1.77940 D79 -0.41818 0.00011 0.00000 0.00591 0.00588 -0.41230 D80 -2.48862 0.00013 0.00000 0.00430 0.00427 -2.48434 D81 -1.21959 -0.00022 0.00000 -0.00332 -0.00334 -1.22293 D82 0.56802 0.00029 0.00000 -0.00099 -0.00100 0.56703 D83 -3.00354 -0.00011 0.00000 -0.00835 -0.00835 -3.01189 D84 2.95970 -0.00023 0.00000 -0.00483 -0.00484 2.95486 D85 -1.53587 0.00027 0.00000 -0.00250 -0.00250 -1.53837 D86 1.17576 -0.00013 0.00000 -0.00985 -0.00985 1.16591 D87 0.96190 -0.00025 0.00000 -0.00343 -0.00345 0.95844 D88 2.74951 0.00025 0.00000 -0.00110 -0.00111 2.74840 D89 -0.82205 -0.00015 0.00000 -0.00846 -0.00847 -0.83051 D90 0.41886 -0.00011 0.00000 -0.00676 -0.00673 0.41213 D91 -1.77408 -0.00016 0.00000 -0.00553 -0.00549 -1.77957 D92 2.48931 -0.00013 0.00000 -0.00519 -0.00516 2.48414 D93 1.14037 -0.00022 0.00000 -0.00139 -0.00139 1.13897 D94 -1.75885 -0.00012 0.00000 -0.00016 -0.00016 -1.75901 D95 -0.59949 -0.00025 0.00000 0.00085 0.00085 -0.59864 D96 2.78448 -0.00015 0.00000 0.00208 0.00208 2.78656 D97 2.98735 0.00015 0.00000 0.00874 0.00874 2.99609 D98 0.08813 0.00025 0.00000 0.00997 0.00997 0.09810 Item Value Threshold Converged? Maximum Force 0.001022 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.043920 0.001800 NO RMS Displacement 0.008660 0.001200 NO Predicted change in Energy=-1.141110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739737 -0.694113 -1.001348 2 6 0 0.740264 0.694712 -1.000616 3 6 0 2.426987 -0.000961 0.339043 4 1 0 3.504592 -0.001142 0.127899 5 1 0 2.256718 -0.001515 1.424499 6 8 0 1.820492 -1.148482 -0.249024 7 8 0 1.821166 1.147603 -0.247718 8 1 0 0.460480 -1.344350 -1.813589 9 1 0 0.461105 1.346152 -1.811909 10 6 0 -2.119210 -0.703068 -0.656528 11 6 0 -1.176917 -1.364646 0.115656 12 6 0 -0.726545 -0.779776 1.438665 13 6 0 -0.726085 0.778652 1.439531 14 6 0 -1.176265 1.365225 0.117240 15 6 0 -2.118783 0.704990 -0.655764 16 1 0 -2.684927 -1.242649 -1.413653 17 1 0 -1.075326 -2.444800 0.020655 18 1 0 -1.413633 -1.142666 2.215737 19 1 0 -1.412851 1.141080 2.217108 20 1 0 -1.073897 2.445394 0.023275 21 1 0 -2.684144 1.245725 -1.412334 22 1 0 0.257456 1.183625 1.701809 23 1 0 0.256724 -1.185617 1.700592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388826 0.000000 3 C 2.263607 2.263556 0.000000 4 H 3.065914 3.065823 1.098095 0.000000 5 H 2.943748 2.943731 1.098729 1.799544 0.000000 6 O 1.393009 2.264763 1.424942 2.072354 2.075211 7 O 2.264810 1.392953 1.424959 2.072347 2.075207 8 H 1.077279 2.212912 3.210245 3.852298 3.938894 9 H 2.212990 1.077264 3.210296 3.852384 3.938879 10 C 2.879680 3.201371 4.706594 5.721466 4.896080 11 C 2.317515 3.026979 3.859749 4.876045 3.919317 12 C 2.847979 3.205579 3.429357 4.497433 3.083140 13 C 3.205551 2.848077 3.429393 4.497452 3.083181 14 C 3.027074 2.317816 3.859934 4.876217 3.919474 15 C 3.201258 2.879787 4.706594 5.721458 4.896085 16 H 3.492737 3.956753 5.544853 6.498297 5.832270 17 H 2.721002 3.767745 4.282513 5.192169 4.363821 18 H 3.897157 4.284875 4.424458 5.463614 3.924253 19 H 4.284860 3.897294 4.424448 5.463580 3.924218 20 H 3.767708 2.721106 4.282588 5.192210 4.363919 21 H 3.956621 3.492807 5.544837 6.498265 5.832268 22 H 3.326492 2.788412 2.822630 3.797993 2.340621 23 H 2.788433 3.326556 2.822635 3.798024 2.340577 6 7 8 9 10 6 O 0.000000 7 O 2.296085 0.000000 8 H 2.082274 3.242414 0.000000 9 H 3.242490 2.082278 2.690502 0.000000 10 C 3.985688 4.372490 2.899108 3.491738 0.000000 11 C 3.027240 3.928350 2.530507 3.707701 1.386315 12 C 3.077603 3.612411 3.507838 4.061565 2.516989 13 C 3.612494 3.077567 4.061756 3.507611 2.920574 14 C 3.928540 3.027400 3.707942 2.530407 2.401187 15 C 4.372491 3.985675 3.491840 2.898893 1.408058 16 H 4.654463 5.232359 3.172361 4.093655 1.088311 17 H 3.184169 4.622451 2.633276 4.482212 2.140537 18 H 4.066281 4.666676 4.448420 5.092228 2.990149 19 H 4.666734 4.066236 5.092470 4.448229 3.486776 20 H 4.622508 3.184194 4.482247 2.632957 3.386388 21 H 5.232330 4.654437 4.093673 3.172119 2.165223 22 H 3.418706 2.499428 4.334732 3.523365 3.843164 23 H 2.499550 3.418670 3.523660 4.334661 3.381409 11 12 13 14 15 11 C 0.000000 12 C 1.515012 0.000000 13 C 2.559223 1.558429 0.000000 14 C 2.729871 2.559188 1.514986 0.000000 15 C 2.401164 2.920528 2.517001 1.386285 0.000000 16 H 2.151223 3.490734 4.007914 3.379452 2.165227 17 H 1.089072 2.214656 3.539183 3.812585 3.386372 18 H 2.125006 1.098917 2.183273 3.278650 3.486629 19 H 3.278784 2.183272 1.098921 2.125008 2.990302 20 H 3.812551 3.539167 2.214674 1.089070 2.140534 21 H 3.379427 4.007873 3.490743 2.151181 1.088314 22 H 3.326709 2.211888 1.095512 2.144620 3.381384 23 H 2.144621 1.095505 2.211881 3.326748 3.843154 16 17 18 19 20 16 H 0.000000 17 H 2.468445 0.000000 18 H 3.846902 2.574565 0.000000 19 H 4.525789 4.218632 2.283746 0.000000 20 H 4.273387 4.890194 4.218587 2.574690 0.000000 21 H 2.488375 4.273375 4.525650 3.847076 2.468415 22 H 4.924482 4.215217 2.910032 1.748505 2.486371 23 H 4.284283 2.486380 1.748517 2.909945 4.215232 21 22 23 21 H 0.000000 22 H 4.284246 0.000000 23 H 4.924474 2.369242 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 0.758137 -0.694526 -0.974353 2 6 0 0.758224 0.694299 -0.974548 3 6 0 2.400288 0.000062 0.420209 4 1 0 3.484241 0.000087 0.244539 5 1 0 2.194493 0.000179 1.499493 6 8 0 1.813760 -1.148045 -0.186663 7 8 0 1.813704 1.148040 -0.186893 8 1 0 0.505877 -1.345396 -1.794879 9 1 0 0.505643 1.345106 -1.795005 10 6 0 -2.110582 -0.704170 -0.723525 11 6 0 -1.193937 -1.364928 0.079611 12 6 0 -0.787396 -0.779030 1.416289 13 6 0 -0.787430 0.779398 1.416112 14 6 0 -1.194154 1.364943 0.079364 15 6 0 -2.110601 0.703888 -0.723703 16 1 0 -2.650989 -1.244438 -1.498440 17 1 0 -1.088961 -2.445113 -0.011272 18 1 0 -1.499504 -1.141621 2.170643 19 1 0 -1.499450 1.142125 2.170489 20 1 0 -1.089081 2.445081 -0.011925 21 1 0 -2.650995 1.243937 -1.498784 22 1 0 0.186854 1.184862 1.710248 23 1 0 0.186870 -1.184379 1.710615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093500 1.0139460 0.9497361 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 650.6369047761 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\exo_b3lyp_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000172 0.002122 -0.000046 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) = -500.488665533 A.U. after 11 cycles NFock= 11 Conv=0.68D-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 0.000302070 0.000245692 0.000048063 2 6 0.000270109 -0.000244709 0.000056615 3 6 0.000091317 -0.000001143 -0.000608967 4 1 -0.000071681 -0.000001259 -0.000029125 5 1 -0.000198710 0.000000619 -0.000114373 6 8 0.000161618 0.000158202 0.000216697 7 8 0.000168172 -0.000160074 0.000214375 8 1 -0.000056900 -0.000006702 0.000050864 9 1 -0.000046878 0.000005507 0.000041899 10 6 0.000051353 -0.000065165 0.000009205 11 6 -0.000368160 0.000049430 -0.000023299 12 6 0.000001183 0.000014101 0.000012177 13 6 0.000000518 -0.000015831 0.000021513 14 6 -0.000347137 -0.000042132 -0.000031099 15 6 0.000032601 0.000064022 0.000006329 16 1 -0.000014946 -0.000007462 0.000023692 17 1 0.000038920 0.000006808 0.000008621 18 1 -0.000023975 0.000002930 -0.000048627 19 1 -0.000024229 -0.000003505 -0.000049369 20 1 0.000029889 -0.000005309 0.000015147 21 1 -0.000016312 0.000006896 0.000025171 22 1 0.000008992 -0.000090911 0.000075252 23 1 0.000012187 0.000089996 0.000079240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608967 RMS 0.000134575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327340 RMS 0.000062624 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 0.00053 0.00118 0.00208 0.00369 Eigenvalues --- 0.00707 0.01368 0.01399 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02290 0.02364 0.02509 Eigenvalues --- 0.02905 0.03108 0.03306 0.03320 0.03727 Eigenvalues --- 0.04103 0.04285 0.04727 0.05030 0.05274 Eigenvalues --- 0.05284 0.05447 0.05488 0.06210 0.06462 Eigenvalues --- 0.08229 0.08326 0.08867 0.09323 0.11183 Eigenvalues --- 0.11769 0.12148 0.12712 0.15480 0.16223 Eigenvalues --- 0.16905 0.18876 0.22985 0.23902 0.25515 Eigenvalues --- 0.26023 0.27571 0.28223 0.29812 0.30384 Eigenvalues --- 0.30982 0.32065 0.33284 0.33970 0.35156 Eigenvalues --- 0.35181 0.36041 0.36145 0.38807 0.38930 Eigenvalues --- 0.40713 0.40981 0.43210 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D23 1 0.56384 0.56279 0.17320 -0.17293 -0.14717 D11 R1 D8 D6 D95 1 0.14690 -0.13289 0.11393 -0.11367 0.10523 RFO step: Lambda0=2.433641101D-06 Lambda=-8.08830378D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00187451 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62450 -0.00016 0.00000 0.00069 0.00069 2.62519 R2 2.63241 -0.00001 0.00000 -0.00034 -0.00034 2.63207 R3 2.03576 -0.00002 0.00000 -0.00002 -0.00002 2.03574 R4 4.37947 0.00024 0.00000 -0.00097 -0.00097 4.37850 R5 2.63230 -0.00001 0.00000 0.00000 0.00000 2.63230 R6 2.03573 -0.00002 0.00000 0.00006 0.00006 2.03580 R7 4.38004 0.00024 0.00000 -0.00387 -0.00387 4.37617 R8 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R9 2.07630 0.00007 0.00000 -0.00015 -0.00015 2.07615 R10 2.69275 -0.00033 0.00000 -0.00108 -0.00108 2.69167 R11 2.69278 -0.00033 0.00000 -0.00119 -0.00119 2.69159 R12 4.42313 0.00003 0.00000 0.01160 0.01160 4.43473 R13 4.42305 0.00003 0.00000 0.01179 0.01179 4.43484 R14 2.61976 -0.00007 0.00000 0.00033 0.00033 2.62008 R15 2.66084 0.00001 0.00000 -0.00051 -0.00051 2.66034 R16 2.05661 0.00000 0.00000 -0.00001 -0.00001 2.05660 R17 2.86296 -0.00004 0.00000 0.00020 0.00020 2.86316 R18 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R19 2.94500 -0.00014 0.00000 -0.00044 -0.00044 2.94456 R20 2.07665 -0.00002 0.00000 -0.00006 -0.00006 2.07659 R21 2.07020 0.00002 0.00000 0.00005 0.00005 2.07025 R22 2.86291 -0.00003 0.00000 0.00035 0.00035 2.86326 R23 2.07666 -0.00002 0.00000 -0.00009 -0.00009 2.07657 R24 2.07022 0.00002 0.00000 0.00001 0.00001 2.07023 R25 2.61970 -0.00006 0.00000 0.00052 0.00052 2.62022 R26 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 R27 2.05662 -0.00001 0.00000 -0.00003 -0.00003 2.05659 A1 1.90244 -0.00002 0.00000 -0.00009 -0.00009 1.90235 A2 2.21942 0.00003 0.00000 -0.00076 -0.00076 2.21866 A3 1.86439 -0.00002 0.00000 -0.00039 -0.00039 1.86400 A4 1.99483 -0.00001 0.00000 0.00002 0.00002 1.99485 A5 1.86185 0.00011 0.00000 0.00291 0.00291 1.86476 A6 1.54517 -0.00008 0.00000 -0.00084 -0.00085 1.54433 A7 1.90256 -0.00002 0.00000 -0.00043 -0.00044 1.90212 A8 2.21958 0.00003 0.00000 -0.00130 -0.00130 2.21829 A9 1.86422 -0.00001 0.00000 0.00029 0.00029 1.86451 A10 1.99493 -0.00001 0.00000 -0.00031 -0.00031 1.99462 A11 1.86178 0.00011 0.00000 0.00308 0.00308 1.86487 A12 1.54480 -0.00007 0.00000 0.00024 0.00024 1.54504 A13 1.91988 0.00011 0.00000 0.00080 0.00080 1.92068 A14 1.91580 -0.00001 0.00000 0.00034 0.00034 1.91614 A15 1.91577 -0.00001 0.00000 0.00043 0.00043 1.91620 A16 1.91914 -0.00013 0.00000 -0.00118 -0.00119 1.91796 A17 1.91912 -0.00013 0.00000 -0.00109 -0.00109 1.91803 A18 1.87362 0.00017 0.00000 0.00069 0.00069 1.87431 A19 1.82261 0.00011 0.00000 0.00115 0.00114 1.82375 A20 1.82266 0.00011 0.00000 0.00100 0.00099 1.82365 A21 1.06136 -0.00005 0.00000 -0.00405 -0.00404 1.05732 A22 1.86547 -0.00006 0.00000 -0.00004 -0.00004 1.86543 A23 1.86545 -0.00006 0.00000 0.00002 0.00002 1.86547 A24 2.06771 -0.00002 0.00000 -0.00010 -0.00010 2.06760 A25 2.09927 0.00000 0.00000 0.00004 0.00004 2.09931 A26 2.09016 0.00002 0.00000 0.00028 0.00028 2.09044 A27 1.72703 0.00007 0.00000 0.00016 0.00016 1.72719 A28 1.63419 -0.00006 0.00000 0.00053 0.00053 1.63472 A29 1.73937 -0.00002 0.00000 0.00041 0.00041 1.73978 A30 2.09930 0.00002 0.00000 -0.00016 -0.00017 2.09914 A31 2.08074 -0.00001 0.00000 0.00001 0.00001 2.08075 A32 2.01677 -0.00001 0.00000 -0.00033 -0.00033 2.01644 A33 1.96776 0.00000 0.00000 -0.00019 -0.00019 1.96757 A34 1.87985 -0.00001 0.00000 -0.00015 -0.00015 1.87970 A35 1.90985 0.00000 0.00000 0.00062 0.00062 1.91047 A36 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A37 1.94987 -0.00001 0.00000 -0.00082 -0.00082 1.94905 A38 1.84396 0.00003 0.00000 0.00033 0.00034 1.84430 A39 1.96775 0.00000 0.00000 -0.00015 -0.00015 1.96760 A40 1.90711 -0.00001 0.00000 0.00028 0.00028 1.90740 A41 1.94987 -0.00001 0.00000 -0.00084 -0.00084 1.94903 A42 1.87988 -0.00001 0.00000 -0.00026 -0.00026 1.87962 A43 1.90987 0.00000 0.00000 0.00059 0.00060 1.91047 A44 1.84393 0.00003 0.00000 0.00042 0.00042 1.84435 A45 1.63407 -0.00007 0.00000 0.00115 0.00115 1.63522 A46 1.72690 0.00007 0.00000 0.00074 0.00074 1.72765 A47 1.73918 -0.00002 0.00000 0.00056 0.00056 1.73974 A48 2.09938 0.00002 0.00000 -0.00047 -0.00048 2.09891 A49 2.01683 -0.00001 0.00000 -0.00049 -0.00049 2.01634 A50 2.08078 -0.00001 0.00000 -0.00011 -0.00011 2.08067 A51 2.06777 -0.00002 0.00000 -0.00034 -0.00034 2.06744 A52 2.09015 0.00002 0.00000 0.00031 0.00031 2.09047 A53 2.09924 0.00001 0.00000 0.00014 0.00014 2.09938 A54 2.15474 0.00002 0.00000 0.00105 0.00104 2.15578 A55 2.15475 0.00002 0.00000 0.00111 0.00110 2.15585 D1 -0.00015 0.00000 0.00000 0.00045 0.00045 0.00030 D2 2.51052 -0.00001 0.00000 -0.00305 -0.00305 2.50747 D3 -2.00557 -0.00011 0.00000 -0.00309 -0.00309 -2.00866 D4 -2.51014 0.00001 0.00000 0.00179 0.00179 -2.50834 D5 0.00053 0.00000 0.00000 -0.00171 -0.00171 -0.00117 D6 1.76762 -0.00010 0.00000 -0.00174 -0.00174 1.76588 D7 2.00540 0.00011 0.00000 0.00360 0.00360 2.00900 D8 -1.76712 0.00010 0.00000 0.00009 0.00009 -1.76702 D9 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 D10 0.09978 -0.00005 0.00000 -0.00087 -0.00087 0.09891 D11 2.69891 -0.00004 0.00000 -0.00233 -0.00233 2.69658 D12 -1.90740 -0.00008 0.00000 -0.00188 -0.00188 -1.90928 D13 0.98635 0.00000 0.00000 -0.00003 -0.00003 0.98632 D14 -1.13304 -0.00003 0.00000 -0.00001 -0.00001 -1.13305 D15 3.11346 0.00001 0.00000 0.00015 0.00015 3.11360 D16 3.01905 0.00002 0.00000 0.00109 0.00109 3.02014 D17 0.89966 0.00000 0.00000 0.00111 0.00112 0.90078 D18 -1.13702 0.00003 0.00000 0.00127 0.00127 -1.13575 D19 -1.25772 0.00000 0.00000 0.00117 0.00117 -1.25656 D20 2.90607 -0.00002 0.00000 0.00119 0.00119 2.90726 D21 0.86939 0.00001 0.00000 0.00135 0.00135 0.87073 D22 -0.09955 0.00005 0.00000 0.00015 0.00015 -0.09940 D23 -2.69928 0.00005 0.00000 0.00355 0.00355 -2.69574 D24 1.90745 0.00008 0.00000 0.00188 0.00189 1.90934 D25 1.13313 0.00002 0.00000 -0.00024 -0.00024 1.13289 D26 -0.98629 0.00000 0.00000 -0.00014 -0.00014 -0.98643 D27 -3.11335 -0.00001 0.00000 -0.00041 -0.00041 -3.11376 D28 -0.89958 0.00000 0.00000 -0.00138 -0.00139 -0.90097 D29 -3.01901 -0.00002 0.00000 -0.00128 -0.00128 -3.02029 D30 1.13711 -0.00003 0.00000 -0.00155 -0.00155 1.13556 D31 -2.90597 0.00002 0.00000 -0.00148 -0.00148 -2.90745 D32 1.25779 0.00000 0.00000 -0.00137 -0.00137 1.25641 D33 -0.86927 -0.00001 0.00000 -0.00164 -0.00164 -0.87092 D34 2.59164 0.00001 0.00000 0.00204 0.00204 2.59368 D35 -2.59174 -0.00001 0.00000 -0.00185 -0.00184 -2.59359 D36 -1.57964 -0.00002 0.00000 0.00222 0.00222 -1.57742 D37 -0.47984 -0.00003 0.00000 -0.00167 -0.00167 -0.48150 D38 0.47978 0.00004 0.00000 0.00169 0.00169 0.48147 D39 1.57959 0.00002 0.00000 -0.00219 -0.00219 1.57739 D40 -2.24100 -0.00002 0.00000 -0.00024 -0.00024 -2.24124 D41 1.92783 -0.00007 0.00000 -0.00070 -0.00070 1.92713 D42 -0.15954 0.00006 0.00000 0.00087 0.00087 -0.15867 D43 2.24093 0.00002 0.00000 0.00046 0.00046 2.24139 D44 -1.92793 0.00007 0.00000 0.00103 0.00104 -1.92690 D45 0.15945 -0.00006 0.00000 -0.00059 -0.00060 0.15886 D46 1.27624 0.00002 0.00000 -0.00547 -0.00547 1.27077 D47 -0.44617 -0.00004 0.00000 -0.00532 -0.00532 -0.45148 D48 -1.27607 -0.00002 0.00000 0.00478 0.00478 -1.27129 D49 0.44625 0.00004 0.00000 0.00488 0.00488 0.45113 D50 -1.13889 0.00002 0.00000 0.00018 0.00018 -1.13871 D51 0.59892 -0.00001 0.00000 0.00087 0.00087 0.59979 D52 -2.99629 0.00000 0.00000 -0.00041 -0.00041 -2.99670 D53 1.75898 0.00003 0.00000 0.00118 0.00118 1.76015 D54 -2.78640 0.00000 0.00000 0.00186 0.00186 -2.78453 D55 -0.09842 0.00001 0.00000 0.00058 0.00058 -0.09784 D56 -0.00016 0.00000 0.00000 0.00045 0.00045 0.00029 D57 2.89913 0.00001 0.00000 0.00099 0.00099 2.90012 D58 -2.89933 -0.00001 0.00000 -0.00051 -0.00051 -2.89983 D59 -0.00004 0.00000 0.00000 0.00004 0.00004 -0.00001 D60 1.22287 0.00005 0.00000 -0.00021 -0.00021 1.22266 D61 -2.95492 0.00003 0.00000 -0.00010 -0.00010 -2.95502 D62 -0.95849 0.00006 0.00000 0.00052 0.00053 -0.95796 D63 -0.56729 0.00000 0.00000 -0.00069 -0.00069 -0.56798 D64 1.53810 -0.00002 0.00000 -0.00058 -0.00058 1.53752 D65 -2.74865 0.00001 0.00000 0.00005 0.00005 -2.74861 D66 3.01209 -0.00001 0.00000 0.00046 0.00046 3.01255 D67 -1.16571 -0.00003 0.00000 0.00057 0.00057 -1.16514 D68 0.83072 0.00000 0.00000 0.00120 0.00120 0.83192 D69 0.00012 0.00000 0.00000 -0.00062 -0.00062 -0.00050 D70 2.08986 -0.00001 0.00000 -0.00084 -0.00084 2.08901 D71 -2.15928 0.00001 0.00000 -0.00065 -0.00065 -2.15993 D72 -2.08959 0.00001 0.00000 -0.00048 -0.00048 -2.09008 D73 0.00014 0.00000 0.00000 -0.00071 -0.00071 -0.00057 D74 2.03419 0.00003 0.00000 -0.00051 -0.00051 2.03367 D75 2.15951 -0.00001 0.00000 -0.00057 -0.00057 2.15893 D76 -2.03394 -0.00003 0.00000 -0.00080 -0.00080 -2.03474 D77 0.00010 0.00000 0.00000 -0.00060 -0.00060 -0.00050 D78 1.77940 -0.00005 0.00000 -0.00492 -0.00492 1.77448 D79 -0.41230 -0.00005 0.00000 -0.00455 -0.00455 -0.41685 D80 -2.48434 -0.00005 0.00000 -0.00463 -0.00462 -2.48897 D81 -1.22293 -0.00005 0.00000 0.00040 0.00040 -1.22253 D82 0.56703 0.00000 0.00000 0.00188 0.00188 0.56891 D83 -3.01189 0.00001 0.00000 -0.00073 -0.00073 -3.01261 D84 2.95486 -0.00003 0.00000 0.00031 0.00031 2.95517 D85 -1.53837 0.00002 0.00000 0.00179 0.00179 -1.53658 D86 1.16591 0.00002 0.00000 -0.00082 -0.00082 1.16509 D87 0.95844 -0.00006 0.00000 -0.00035 -0.00035 0.95809 D88 2.74840 -0.00001 0.00000 0.00113 0.00113 2.74953 D89 -0.83051 -0.00001 0.00000 -0.00147 -0.00148 -0.83199 D90 0.41213 0.00004 0.00000 0.00552 0.00552 0.41765 D91 -1.77957 0.00005 0.00000 0.00587 0.00587 -1.77370 D92 2.48414 0.00004 0.00000 0.00567 0.00567 2.48981 D93 1.13897 -0.00002 0.00000 -0.00012 -0.00012 1.13885 D94 -1.75901 -0.00003 0.00000 -0.00069 -0.00069 -1.75970 D95 -0.59864 0.00001 0.00000 -0.00182 -0.00182 -0.60046 D96 2.78656 0.00000 0.00000 -0.00239 -0.00239 2.78417 D97 2.99609 0.00000 0.00000 0.00098 0.00098 2.99707 D98 0.09810 -0.00001 0.00000 0.00041 0.00041 0.09851 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.009906 0.001800 NO RMS Displacement 0.001874 0.001200 NO Predicted change in Energy=-2.827244D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740074 -0.694168 -0.999288 2 6 0 0.740146 0.695021 -0.998336 3 6 0 2.430318 -0.000743 0.336097 4 1 0 3.507379 -0.000894 0.122657 5 1 0 2.261518 -0.001393 1.421703 6 8 0 1.822551 -1.148126 -0.249527 7 8 0 1.823081 1.147572 -0.248157 8 1 0 0.460147 -1.343710 -1.811843 9 1 0 0.461155 1.345405 -1.810577 10 6 0 -2.119039 -0.702894 -0.657262 11 6 0 -1.177182 -1.364490 0.115749 12 6 0 -0.728655 -0.779800 1.439587 13 6 0 -0.728173 0.778395 1.440395 14 6 0 -1.175688 1.364792 0.116911 15 6 0 -2.118454 0.704896 -0.656576 16 1 0 -2.684926 -1.242712 -1.414082 17 1 0 -1.075818 -2.444711 0.021241 18 1 0 -1.416897 -1.142911 2.215486 19 1 0 -1.416618 1.141142 2.216271 20 1 0 -1.073619 2.445066 0.023727 21 1 0 -2.683874 1.245942 -1.412858 22 1 0 0.255154 1.182510 1.704813 23 1 0 0.254560 -1.184816 1.703094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389190 0.000000 3 C 2.262966 2.263069 0.000000 4 H 3.065512 3.065698 1.098006 0.000000 5 H 2.942096 2.942134 1.098651 1.799913 0.000000 6 O 1.392830 2.264842 1.424369 2.072030 2.073813 7 O 2.264754 1.392953 1.424330 2.072037 2.073832 8 H 1.077270 2.212831 3.209172 3.851113 3.937331 9 H 2.212656 1.077298 3.209038 3.850895 3.937360 10 C 2.879511 3.200850 4.709186 5.723431 4.899335 11 C 2.317004 3.026370 3.862954 4.878991 3.922781 12 C 2.848263 3.205610 3.435656 4.503885 3.089883 13 C 3.205658 2.847862 3.435491 4.503735 3.089770 14 C 3.025782 2.315769 3.862125 4.878139 3.922159 15 C 3.200940 2.878974 4.708997 5.723228 4.899209 16 H 3.493362 3.957117 5.547192 6.499871 5.835226 17 H 2.720908 3.767649 4.285453 5.195019 4.366797 18 H 3.897263 4.284796 4.431446 5.471071 3.932416 19 H 4.284799 3.896710 4.431464 5.471125 3.932609 20 H 3.767072 2.719744 4.284522 5.194040 4.366078 21 H 3.957081 3.492743 5.546894 6.499540 5.835023 22 H 3.327045 2.789243 2.829277 3.805342 2.346758 23 H 2.789144 3.326755 2.829246 3.805296 2.346818 6 7 8 9 10 6 O 0.000000 7 O 2.295699 0.000000 8 H 2.082121 3.241788 0.000000 9 H 3.241601 2.082099 2.689116 0.000000 10 C 3.987557 4.374003 2.897569 3.490425 0.000000 11 C 3.029626 3.929944 2.529207 3.706536 1.386489 12 C 3.081789 3.615881 3.507569 4.061491 2.517113 13 C 3.615732 3.081622 4.061095 3.507823 2.920427 14 C 3.929182 3.028708 3.705676 2.528802 2.400954 15 C 4.373889 3.987288 3.490073 2.897646 1.407790 16 H 4.656445 5.234020 3.171734 4.093090 1.088305 17 H 3.186689 4.623925 2.632791 4.481387 2.140702 18 H 4.070668 4.670471 4.447808 5.091952 2.989867 19 H 4.670452 4.070515 5.091408 4.447837 3.485836 20 H 4.623148 3.185637 4.480689 2.632386 3.386192 21 H 5.233810 4.656055 4.092719 3.171637 2.165161 22 H 3.421702 2.504737 4.334822 3.525186 3.843298 23 H 2.504530 3.421647 3.524528 4.334810 3.381938 11 12 13 14 15 11 C 0.000000 12 C 1.515119 0.000000 13 C 2.558956 1.558195 0.000000 14 C 2.729283 2.559019 1.515170 0.000000 15 C 2.401008 2.920575 2.517056 1.386562 0.000000 16 H 2.151396 3.490660 4.007717 3.379469 2.165152 17 H 1.089075 2.214533 3.538823 3.812013 3.386230 18 H 2.124961 1.098884 2.183237 3.278837 3.486448 19 H 3.278371 2.183242 1.098874 2.124942 2.989337 20 H 3.812074 3.538844 2.214514 1.089079 2.140720 21 H 3.379514 4.007861 3.490619 2.151499 1.088298 22 H 3.326248 2.211083 1.095517 2.145220 3.382054 23 H 2.145188 1.095530 2.211102 3.325971 3.843208 16 17 18 19 20 16 H 0.000000 17 H 2.468641 0.000000 18 H 3.845988 2.574049 0.000000 19 H 4.524469 4.218133 2.284053 0.000000 20 H 4.273559 4.889778 4.218439 2.573930 0.000000 21 H 2.488654 4.273571 4.525123 3.845452 2.468724 22 H 4.924762 4.214574 2.909317 1.748749 2.487114 23 H 4.284941 2.487141 1.748734 2.909685 4.214305 21 22 23 21 H 0.000000 22 H 4.285066 0.000000 23 H 4.924646 2.367326 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 0.758571 -0.694164 -0.972216 2 6 0 0.758409 0.695026 -0.971404 3 6 0 2.403098 -0.000357 0.418890 4 1 0 3.486696 -0.000369 0.241599 5 1 0 2.198079 -0.000926 1.498242 6 8 0 1.815428 -1.147888 -0.186619 7 8 0 1.815578 1.147811 -0.185466 8 1 0 0.506076 -1.343827 -1.793615 9 1 0 0.506650 1.345289 -1.792590 10 6 0 -2.110382 -0.703282 -0.726021 11 6 0 -1.194813 -1.364663 0.078131 12 6 0 -0.790906 -0.779777 1.416171 13 6 0 -0.790678 0.778419 1.416836 14 6 0 -1.193756 1.364619 0.079063 15 6 0 -2.110025 0.704508 -0.725460 16 1 0 -2.650557 -1.243257 -1.501292 17 1 0 -1.090187 -2.444878 -0.012823 18 1 0 -1.504664 -1.142915 2.168652 19 1 0 -1.504745 1.141138 2.169211 20 1 0 -1.088785 2.444899 -0.010765 21 1 0 -2.649909 1.245396 -1.500288 22 1 0 0.183195 1.182705 1.713958 23 1 0 0.183003 -1.184620 1.712462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100624 1.0129635 0.9488594 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 650.5610472803 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\exo_b3lyp_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000293 0.000343 0.000067 Ang= -0.05 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) = -500.488668658 A.U. after 9 cycles NFock= 9 Conv=0.69D-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 0.000029768 0.000131166 -0.000025192 2 6 0.000081036 -0.000135422 -0.000044343 3 6 0.000096372 0.000002008 -0.000004512 4 1 -0.000003316 0.000001960 -0.000014833 5 1 -0.000016702 -0.000000084 0.000010238 6 8 -0.000007391 -0.000069794 -0.000022394 7 8 -0.000017029 0.000071153 -0.000017963 8 1 -0.000017801 -0.000018091 0.000026943 9 1 -0.000028864 0.000017572 0.000037133 10 6 0.000019393 -0.000051473 0.000000690 11 6 -0.000087832 0.000005889 0.000019272 12 6 0.000006043 -0.000000756 -0.000030578 13 6 0.000007364 0.000003553 -0.000041603 14 6 -0.000123728 -0.000014452 0.000027421 15 6 0.000047363 0.000056136 0.000009402 16 1 -0.000005406 -0.000003968 0.000008729 17 1 0.000024320 0.000005059 -0.000011675 18 1 -0.000011658 0.000000100 -0.000006954 19 1 -0.000013000 0.000000557 -0.000006246 20 1 0.000033258 -0.000006742 -0.000016541 21 1 -0.000004559 0.000004991 0.000007655 22 1 -0.000001612 -0.000010366 0.000049535 23 1 -0.000006020 0.000011001 0.000045817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135422 RMS 0.000040613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051087 RMS 0.000013206 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 --- -0.04017 0.00058 0.00104 0.00209 0.00370 Eigenvalues --- 0.00464 0.01368 0.01438 0.01477 0.01492 Eigenvalues --- 0.01811 0.01977 0.02290 0.02358 0.02510 Eigenvalues --- 0.02907 0.03108 0.03310 0.03321 0.03727 Eigenvalues --- 0.04104 0.04285 0.04727 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05482 0.06162 0.06462 Eigenvalues --- 0.08228 0.08322 0.08875 0.09330 0.11183 Eigenvalues --- 0.11770 0.12149 0.12713 0.15480 0.16196 Eigenvalues --- 0.16906 0.18894 0.23028 0.23903 0.25517 Eigenvalues --- 0.26021 0.27567 0.28223 0.29804 0.30384 Eigenvalues --- 0.30981 0.32063 0.33289 0.33981 0.35156 Eigenvalues --- 0.35181 0.36041 0.36145 0.38807 0.38930 Eigenvalues --- 0.40713 0.40988 0.43204 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D11 1 0.57106 0.56210 -0.17129 0.16742 0.14778 D23 R1 D6 D8 D51 1 -0.14409 -0.13196 -0.12030 0.11504 -0.10618 RFO step: Lambda0=2.348798002D-07 Lambda=-1.26170534D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00155005 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62519 -0.00005 0.00000 0.00003 0.00003 2.62522 R2 2.63207 0.00002 0.00000 0.00063 0.00062 2.63269 R3 2.03574 0.00000 0.00000 0.00011 0.00011 2.03585 R4 4.37850 0.00004 0.00000 -0.00694 -0.00694 4.37156 R5 2.63230 0.00001 0.00000 -0.00053 -0.00053 2.63177 R6 2.03580 -0.00001 0.00000 -0.00015 -0.00015 2.03564 R7 4.37617 0.00005 0.00000 0.00379 0.00380 4.37996 R8 2.07493 0.00000 0.00000 0.00001 0.00001 2.07494 R9 2.07615 0.00005 0.00000 -0.00002 -0.00002 2.07613 R10 2.69167 0.00004 0.00000 0.00016 0.00016 2.69183 R11 2.69159 0.00003 0.00000 0.00052 0.00052 2.69212 R12 4.43473 0.00001 0.00000 0.01052 0.01052 4.44525 R13 4.43484 0.00002 0.00000 0.01079 0.01080 4.44564 R14 2.62008 -0.00003 0.00000 0.00050 0.00050 2.62059 R15 2.66034 0.00003 0.00000 -0.00005 -0.00005 2.66029 R16 2.05660 0.00000 0.00000 -0.00004 -0.00004 2.05656 R17 2.86316 -0.00001 0.00000 0.00018 0.00018 2.86334 R18 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R19 2.94456 -0.00001 0.00000 -0.00007 -0.00008 2.94449 R20 2.07659 0.00000 0.00000 -0.00002 -0.00002 2.07657 R21 2.07025 0.00002 0.00000 -0.00004 -0.00004 2.07022 R22 2.86326 -0.00001 0.00000 -0.00030 -0.00030 2.86296 R23 2.07657 0.00000 0.00000 0.00007 0.00007 2.07664 R24 2.07023 0.00002 0.00000 0.00009 0.00009 2.07032 R25 2.62022 -0.00005 0.00000 -0.00017 -0.00017 2.62006 R26 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R27 2.05659 0.00000 0.00000 0.00003 0.00003 2.05661 A1 1.90235 0.00001 0.00000 -0.00047 -0.00047 1.90188 A2 2.21866 0.00001 0.00000 -0.00095 -0.00095 2.21770 A3 1.86400 0.00000 0.00000 0.00126 0.00126 1.86526 A4 1.99485 -0.00002 0.00000 -0.00074 -0.00075 1.99410 A5 1.86476 0.00000 0.00000 0.00101 0.00101 1.86577 A6 1.54433 -0.00002 0.00000 0.00125 0.00125 1.54558 A7 1.90212 0.00002 0.00000 0.00069 0.00069 1.90281 A8 2.21829 0.00001 0.00000 0.00085 0.00085 2.21914 A9 1.86451 0.00000 0.00000 -0.00115 -0.00115 1.86336 A10 1.99462 -0.00002 0.00000 0.00041 0.00040 1.99502 A11 1.86487 0.00000 0.00000 0.00040 0.00040 1.86526 A12 1.54504 -0.00002 0.00000 -0.00229 -0.00229 1.54275 A13 1.92068 0.00002 0.00000 0.00018 0.00018 1.92087 A14 1.91614 0.00000 0.00000 0.00013 0.00013 1.91627 A15 1.91620 0.00000 0.00000 -0.00015 -0.00015 1.91604 A16 1.91796 -0.00001 0.00000 0.00008 0.00008 1.91804 A17 1.91803 -0.00001 0.00000 -0.00028 -0.00028 1.91775 A18 1.87431 0.00000 0.00000 0.00004 0.00004 1.87434 A19 1.82375 0.00001 0.00000 -0.00086 -0.00086 1.82289 A20 1.82365 0.00001 0.00000 -0.00036 -0.00037 1.82328 A21 1.05732 -0.00001 0.00000 -0.00299 -0.00299 1.05433 A22 1.86543 -0.00001 0.00000 0.00015 0.00015 1.86558 A23 1.86547 -0.00002 0.00000 -0.00007 -0.00007 1.86541 A24 2.06760 -0.00001 0.00000 -0.00051 -0.00051 2.06709 A25 2.09931 0.00000 0.00000 0.00022 0.00022 2.09953 A26 2.09044 0.00001 0.00000 0.00014 0.00014 2.09058 A27 1.72719 0.00000 0.00000 0.00100 0.00101 1.72819 A28 1.63472 0.00000 0.00000 0.00210 0.00210 1.63682 A29 1.73978 -0.00001 0.00000 -0.00042 -0.00042 1.73936 A30 2.09914 0.00000 0.00000 -0.00090 -0.00091 2.09823 A31 2.08075 0.00000 0.00000 -0.00005 -0.00005 2.08070 A32 2.01644 0.00000 0.00000 -0.00023 -0.00023 2.01621 A33 1.96757 0.00000 0.00000 0.00001 0.00001 1.96759 A34 1.87970 -0.00001 0.00000 -0.00047 -0.00047 1.87923 A35 1.91047 0.00001 0.00000 0.00067 0.00067 1.91114 A36 1.90738 0.00000 0.00000 -0.00006 -0.00006 1.90732 A37 1.94905 -0.00001 0.00000 -0.00020 -0.00021 1.94884 A38 1.84430 0.00000 0.00000 0.00004 0.00004 1.84434 A39 1.96760 0.00000 0.00000 -0.00012 -0.00012 1.96748 A40 1.90740 0.00000 0.00000 -0.00013 -0.00013 1.90726 A41 1.94903 -0.00001 0.00000 -0.00014 -0.00014 1.94889 A42 1.87962 -0.00001 0.00000 -0.00008 -0.00008 1.87954 A43 1.91047 0.00001 0.00000 0.00068 0.00068 1.91115 A44 1.84435 0.00000 0.00000 -0.00021 -0.00021 1.84413 A45 1.63522 0.00000 0.00000 -0.00024 -0.00024 1.63499 A46 1.72765 0.00000 0.00000 -0.00115 -0.00115 1.72650 A47 1.73974 -0.00001 0.00000 -0.00052 -0.00052 1.73922 A48 2.09891 0.00001 0.00000 0.00021 0.00021 2.09912 A49 2.01634 0.00000 0.00000 0.00028 0.00028 2.01662 A50 2.08067 0.00000 0.00000 0.00035 0.00035 2.08102 A51 2.06744 0.00000 0.00000 0.00029 0.00029 2.06773 A52 2.09047 0.00000 0.00000 0.00002 0.00002 2.09049 A53 2.09938 0.00000 0.00000 -0.00013 -0.00013 2.09925 A54 2.15578 0.00001 0.00000 0.00055 0.00055 2.15633 A55 2.15585 0.00001 0.00000 -0.00006 -0.00007 2.15578 D1 0.00030 0.00000 0.00000 -0.00149 -0.00149 -0.00119 D2 2.50747 0.00002 0.00000 0.00191 0.00192 2.50939 D3 -2.00866 -0.00001 0.00000 -0.00170 -0.00170 -2.01036 D4 -2.50834 -0.00001 0.00000 0.00239 0.00239 -2.50595 D5 -0.00117 0.00001 0.00000 0.00580 0.00580 0.00462 D6 1.76588 -0.00002 0.00000 0.00218 0.00218 1.76806 D7 2.00900 0.00000 0.00000 0.00011 0.00011 2.00910 D8 -1.76702 0.00002 0.00000 0.00352 0.00352 -1.76350 D9 0.00003 0.00000 0.00000 -0.00010 -0.00010 -0.00007 D10 0.09891 0.00000 0.00000 0.00009 0.00009 0.09900 D11 2.69658 0.00002 0.00000 -0.00334 -0.00334 2.69324 D12 -1.90928 -0.00001 0.00000 -0.00168 -0.00168 -1.91096 D13 0.98632 0.00000 0.00000 0.00035 0.00036 0.98667 D14 -1.13305 0.00000 0.00000 0.00064 0.00064 -1.13241 D15 3.11360 0.00000 0.00000 0.00048 0.00048 3.11408 D16 3.02014 0.00002 0.00000 0.00092 0.00092 3.02107 D17 0.90078 0.00002 0.00000 0.00121 0.00121 0.90199 D18 -1.13575 0.00002 0.00000 0.00104 0.00104 -1.13471 D19 -1.25656 0.00000 0.00000 0.00065 0.00065 -1.25591 D20 2.90726 0.00000 0.00000 0.00094 0.00094 2.90820 D21 0.87073 -0.00001 0.00000 0.00077 0.00077 0.87150 D22 -0.09940 0.00000 0.00000 0.00230 0.00230 -0.09710 D23 -2.69574 -0.00002 0.00000 -0.00079 -0.00079 -2.69653 D24 1.90934 0.00001 0.00000 0.00151 0.00151 1.91084 D25 1.13289 0.00000 0.00000 0.00005 0.00005 1.13294 D26 -0.98643 0.00000 0.00000 0.00009 0.00009 -0.98635 D27 -3.11376 0.00000 0.00000 0.00021 0.00021 -3.11355 D28 -0.90097 -0.00002 0.00000 -0.00038 -0.00038 -0.90135 D29 -3.02029 -0.00002 0.00000 -0.00035 -0.00035 -3.02064 D30 1.13556 -0.00002 0.00000 -0.00022 -0.00022 1.13534 D31 -2.90745 0.00001 0.00000 -0.00011 -0.00011 -2.90756 D32 1.25641 0.00000 0.00000 -0.00008 -0.00008 1.25633 D33 -0.87092 0.00001 0.00000 0.00004 0.00004 -0.87087 D34 2.59368 0.00000 0.00000 0.00144 0.00143 2.59511 D35 -2.59359 -0.00001 0.00000 -0.00189 -0.00188 -2.59547 D36 -1.57742 0.00001 0.00000 0.00177 0.00176 -1.57566 D37 -0.48150 0.00000 0.00000 -0.00155 -0.00155 -0.48305 D38 0.48147 -0.00001 0.00000 0.00169 0.00169 0.48316 D39 1.57739 -0.00001 0.00000 -0.00163 -0.00163 1.57577 D40 -2.24124 0.00000 0.00000 0.00141 0.00141 -2.23983 D41 1.92713 -0.00002 0.00000 0.00105 0.00105 1.92818 D42 -0.15867 0.00000 0.00000 0.00132 0.00132 -0.15735 D43 2.24139 -0.00001 0.00000 -0.00214 -0.00214 2.23925 D44 -1.92690 0.00002 0.00000 -0.00220 -0.00219 -1.92909 D45 0.15886 -0.00001 0.00000 -0.00223 -0.00223 0.15662 D46 1.27077 -0.00001 0.00000 -0.00357 -0.00357 1.26719 D47 -0.45148 -0.00001 0.00000 -0.00308 -0.00308 -0.45457 D48 -1.27129 0.00001 0.00000 0.00609 0.00608 -1.26521 D49 0.45113 0.00001 0.00000 0.00475 0.00475 0.45588 D50 -1.13871 0.00000 0.00000 -0.00028 -0.00028 -1.13899 D51 0.59979 0.00000 0.00000 0.00260 0.00260 0.60239 D52 -2.99670 0.00001 0.00000 -0.00039 -0.00039 -2.99709 D53 1.76015 0.00000 0.00000 -0.00095 -0.00095 1.75920 D54 -2.78453 0.00000 0.00000 0.00193 0.00192 -2.78261 D55 -0.09784 0.00001 0.00000 -0.00107 -0.00107 -0.09891 D56 0.00029 0.00000 0.00000 -0.00145 -0.00145 -0.00116 D57 2.90012 0.00000 0.00000 -0.00067 -0.00067 2.89945 D58 -2.89983 0.00000 0.00000 -0.00079 -0.00079 -2.90063 D59 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D60 1.22266 0.00000 0.00000 -0.00089 -0.00089 1.22177 D61 -2.95502 0.00000 0.00000 -0.00128 -0.00128 -2.95630 D62 -0.95796 0.00000 0.00000 -0.00114 -0.00113 -0.95910 D63 -0.56798 0.00000 0.00000 -0.00318 -0.00317 -0.57115 D64 1.53752 0.00000 0.00000 -0.00356 -0.00356 1.53396 D65 -2.74861 0.00000 0.00000 -0.00342 -0.00342 -2.75203 D66 3.01255 -0.00001 0.00000 -0.00034 -0.00034 3.01220 D67 -1.16514 -0.00001 0.00000 -0.00073 -0.00073 -1.16587 D68 0.83192 -0.00001 0.00000 -0.00059 -0.00059 0.83133 D69 -0.00050 0.00000 0.00000 0.00243 0.00243 0.00193 D70 2.08901 -0.00001 0.00000 0.00216 0.00216 2.09117 D71 -2.15993 -0.00001 0.00000 0.00173 0.00173 -2.15820 D72 -2.09008 0.00001 0.00000 0.00306 0.00306 -2.08702 D73 -0.00057 0.00000 0.00000 0.00279 0.00279 0.00222 D74 2.03367 0.00000 0.00000 0.00236 0.00236 2.03603 D75 2.15893 0.00001 0.00000 0.00317 0.00317 2.16210 D76 -2.03474 0.00000 0.00000 0.00290 0.00290 -2.03184 D77 -0.00050 0.00000 0.00000 0.00247 0.00247 0.00197 D78 1.77448 -0.00001 0.00000 -0.00546 -0.00546 1.76902 D79 -0.41685 -0.00001 0.00000 -0.00583 -0.00583 -0.42268 D80 -2.48897 -0.00001 0.00000 -0.00567 -0.00567 -2.49463 D81 -1.22253 0.00000 0.00000 0.00009 0.00009 -1.22244 D82 0.56891 0.00000 0.00000 -0.00136 -0.00136 0.56755 D83 -3.01261 0.00001 0.00000 0.00074 0.00074 -3.01187 D84 2.95517 0.00000 0.00000 0.00039 0.00039 2.95555 D85 -1.53658 0.00000 0.00000 -0.00107 -0.00106 -1.53764 D86 1.16509 0.00001 0.00000 0.00104 0.00104 1.16612 D87 0.95809 0.00000 0.00000 0.00034 0.00033 0.95843 D88 2.74953 0.00000 0.00000 -0.00112 -0.00112 2.74842 D89 -0.83199 0.00001 0.00000 0.00099 0.00098 -0.83100 D90 0.41765 0.00001 0.00000 0.00206 0.00206 0.41970 D91 -1.77370 0.00001 0.00000 0.00181 0.00181 -1.77189 D92 2.48981 0.00001 0.00000 0.00169 0.00169 2.49150 D93 1.13885 0.00000 0.00000 -0.00023 -0.00023 1.13863 D94 -1.75970 0.00000 0.00000 -0.00104 -0.00104 -1.76074 D95 -0.60046 0.00000 0.00000 0.00071 0.00071 -0.59976 D96 2.78417 0.00000 0.00000 -0.00010 -0.00010 2.78407 D97 2.99707 -0.00001 0.00000 -0.00145 -0.00145 2.99561 D98 0.09851 -0.00001 0.00000 -0.00226 -0.00226 0.09625 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008402 0.001800 NO RMS Displacement 0.001550 0.001200 NO Predicted change in Energy=-5.134171D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739088 -0.694680 -0.998072 2 6 0 0.740739 0.694524 -0.998008 3 6 0 2.432200 -0.001481 0.334566 4 1 0 3.508721 -0.001797 0.118386 5 1 0 2.265964 -0.001660 1.420558 6 8 0 1.822599 -1.148874 -0.249335 7 8 0 1.823708 1.147146 -0.248445 8 1 0 0.460150 -1.343640 -1.811509 9 1 0 0.459923 1.345387 -1.809127 10 6 0 -2.118258 -0.702989 -0.657770 11 6 0 -1.175282 -1.363849 0.114986 12 6 0 -0.729974 -0.779296 1.440080 13 6 0 -0.729456 0.778860 1.441102 14 6 0 -1.176897 1.365220 0.117758 15 6 0 -2.118363 0.704774 -0.656686 16 1 0 -2.683672 -1.242994 -1.414782 17 1 0 -1.073304 -2.444035 0.020704 18 1 0 -1.420625 -1.142429 2.213810 19 1 0 -1.418180 1.141389 2.216885 20 1 0 -1.074288 2.445379 0.024053 21 1 0 -2.683888 1.245782 -1.412937 22 1 0 0.253785 1.182789 1.706317 23 1 0 0.252449 -1.184152 1.706691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389206 0.000000 3 C 2.263422 2.263010 0.000000 4 H 3.065524 3.064788 1.098012 0.000000 5 H 2.943026 2.942864 1.098642 1.800026 0.000000 6 O 1.393161 2.264741 1.424452 2.072200 2.073937 7 O 2.265097 1.392671 1.424607 2.072173 2.073865 8 H 1.077328 2.212381 3.208739 3.849522 3.938037 9 H 2.213056 1.077216 3.209260 3.850374 3.937916 10 C 2.877551 3.200417 4.709937 5.723371 4.902317 11 C 2.313330 3.024367 3.862407 4.878021 3.924571 12 C 2.847785 3.206152 3.438968 4.507539 3.095278 13 C 3.205856 2.849183 3.439393 4.507898 3.095509 14 C 3.026427 2.317777 3.865289 4.880958 3.926696 15 C 3.200006 2.879422 4.710520 5.723989 4.902685 16 H 3.491357 3.956547 5.547406 6.498992 5.837719 17 H 2.717151 3.765512 4.284057 5.193171 4.367551 18 H 3.896283 4.285051 4.435942 5.476340 3.939739 19 H 4.284962 3.898225 4.435618 5.475849 3.938733 20 H 3.767366 2.721107 4.287074 5.196301 4.369841 21 H 3.956548 3.493440 5.548314 6.499985 5.838308 22 H 3.327782 2.790860 2.833671 3.810430 2.352327 23 H 2.791440 3.329151 2.834211 3.811034 2.352531 6 7 8 9 10 6 O 0.000000 7 O 2.296021 0.000000 8 H 2.081968 3.241369 0.000000 9 H 3.242094 2.082052 2.689028 0.000000 10 C 3.986977 4.373744 2.896505 3.488335 0.000000 11 C 3.027579 3.928247 2.527139 3.703521 1.386755 12 C 3.083235 3.617124 3.508235 4.060477 2.516769 13 C 3.617557 3.083643 4.061976 3.507074 2.920601 14 C 3.930954 3.030725 3.706739 2.528331 2.401060 15 C 4.374143 3.987766 3.489749 2.895870 1.407763 16 H 4.655491 5.233506 3.170353 4.091138 1.088286 17 H 3.183806 4.621872 2.630467 4.478703 2.140910 18 H 4.072545 4.672317 4.447583 5.090158 2.987602 19 H 4.672279 4.072803 5.092294 4.447208 3.486470 20 H 4.624430 3.187169 4.481123 2.631414 3.386292 21 H 5.234193 4.656629 4.092548 3.170242 2.165161 22 H 3.423800 2.507394 4.335958 3.525235 3.843390 23 H 2.508516 3.424377 3.527933 4.336195 3.382668 11 12 13 14 15 11 C 0.000000 12 C 1.515215 0.000000 13 C 2.559012 1.558156 0.000000 14 C 2.729070 2.558754 1.515012 0.000000 15 C 2.400850 2.920019 2.516995 1.386474 0.000000 16 H 2.151751 3.490299 4.007858 3.379619 2.165198 17 H 1.089078 2.214466 3.538759 3.811899 3.386149 18 H 2.124684 1.098874 2.183149 3.277367 3.484069 19 H 3.279206 2.183136 1.098912 2.124771 2.989698 20 H 3.811652 3.538674 2.214548 1.089061 2.140842 21 H 3.379440 4.007296 3.490467 2.151352 1.088313 22 H 3.325648 2.210981 1.095564 2.145613 3.382213 23 H 2.145748 1.095511 2.210902 3.326715 3.843740 16 17 18 19 20 16 H 0.000000 17 H 2.469089 0.000000 18 H 3.843446 2.573815 0.000000 19 H 4.525014 4.218698 2.283821 0.000000 20 H 4.273693 4.889415 4.217505 2.574328 0.000000 21 H 2.488776 4.273646 4.522463 3.845585 2.468762 22 H 4.924869 4.213824 2.909954 1.748674 2.487554 23 H 4.285774 2.487465 1.748739 2.908511 4.214854 21 22 23 21 H 0.000000 22 H 4.285282 0.000000 23 H 4.925315 2.366941 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 0.758238 -0.696145 -0.969341 2 6 0 0.758895 0.693057 -0.972222 3 6 0 2.404782 0.001228 0.418334 4 1 0 3.488003 0.001297 0.238712 5 1 0 2.201886 0.003236 1.498076 6 8 0 1.816112 -1.147888 -0.183384 7 8 0 1.815551 1.148129 -0.187416 8 1 0 0.507455 -1.347059 -1.790349 9 1 0 0.505228 1.341966 -1.793784 10 6 0 -2.108981 -0.705974 -0.725920 11 6 0 -1.192229 -1.364442 0.079733 12 6 0 -0.792440 -0.776712 1.417872 13 6 0 -0.793070 0.781442 1.415547 14 6 0 -1.195884 1.364624 0.076554 15 6 0 -2.110128 0.701787 -0.727880 16 1 0 -2.648064 -1.248038 -1.500466 17 1 0 -1.086347 -2.444746 -0.008712 18 1 0 -1.508624 -1.138736 2.168567 19 1 0 -1.507915 1.145084 2.166791 20 1 0 -1.090934 2.444661 -0.015957 21 1 0 -2.650120 1.240734 -1.504004 22 1 0 0.180343 1.186709 1.713013 23 1 0 0.180685 -1.180225 1.718453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100691 1.0126358 0.9485677 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 650.5143336297 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\exo_b3lyp_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001051 0.000205 -0.000247 Ang= 0.13 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) = -500.488668679 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109418 -0.000016741 -0.000023921 2 6 -0.000103927 0.000032885 0.000047151 3 6 -0.000045491 -0.000007827 -0.000040235 4 1 -0.000000650 -0.000007921 -0.000005269 5 1 -0.000016552 -0.000000219 0.000004434 6 8 -0.000009124 0.000049809 0.000024692 7 8 0.000035394 -0.000057350 0.000007397 8 1 -0.000024517 -0.000004511 0.000023376 9 1 0.000026629 0.000004943 -0.000021641 10 6 0.000058899 0.000001309 0.000010251 11 6 -0.000066242 0.000027774 0.000021360 12 6 -0.000004604 -0.000010859 -0.000011963 13 6 -0.000008126 -0.000000049 0.000035607 14 6 0.000079159 0.000011067 -0.000015311 15 6 -0.000061206 -0.000019997 -0.000020018 16 1 0.000002624 -0.000001268 -0.000003656 17 1 0.000019284 0.000003812 -0.000017614 18 1 0.000001740 0.000001162 0.000003341 19 1 0.000005405 -0.000004149 -0.000000795 20 1 -0.000021275 0.000003766 0.000006560 21 1 -0.000002354 -0.000002827 0.000001892 22 1 0.000002060 0.000005516 -0.000020257 23 1 0.000023457 -0.000008325 -0.000005381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109418 RMS 0.000030830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052026 RMS 0.000009688 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 --- -0.03915 0.00070 0.00121 0.00214 0.00377 Eigenvalues --- 0.00509 0.01368 0.01412 0.01472 0.01492 Eigenvalues --- 0.01795 0.01981 0.02294 0.02353 0.02515 Eigenvalues --- 0.02902 0.03111 0.03312 0.03326 0.03729 Eigenvalues --- 0.04111 0.04285 0.04727 0.04997 0.05274 Eigenvalues --- 0.05287 0.05447 0.05469 0.06153 0.06462 Eigenvalues --- 0.08228 0.08330 0.08876 0.09337 0.11184 Eigenvalues --- 0.11770 0.12150 0.12715 0.15483 0.16203 Eigenvalues --- 0.16907 0.18893 0.23012 0.23906 0.25522 Eigenvalues --- 0.26020 0.27566 0.28225 0.29806 0.30384 Eigenvalues --- 0.30981 0.32064 0.33289 0.33980 0.35156 Eigenvalues --- 0.35181 0.36041 0.36145 0.38808 0.38930 Eigenvalues --- 0.40723 0.40988 0.43206 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D11 1 0.57119 0.55891 -0.17384 0.16913 0.15036 D23 R1 D6 D8 D51 1 -0.14575 -0.13138 -0.11931 0.11325 -0.10736 RFO step: Lambda0=5.658411156D-09 Lambda=-8.03745922D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083666 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62522 0.00000 0.00000 0.00001 0.00001 2.62523 R2 2.63269 -0.00003 0.00000 -0.00074 -0.00074 2.63195 R3 2.03585 -0.00001 0.00000 -0.00017 -0.00017 2.03569 R4 4.37156 0.00000 0.00000 0.00618 0.00618 4.37774 R5 2.63177 -0.00001 0.00000 0.00069 0.00069 2.63245 R6 2.03564 0.00001 0.00000 0.00016 0.00016 2.03580 R7 4.37996 -0.00002 0.00000 -0.00636 -0.00636 4.37361 R8 2.07494 0.00000 0.00000 0.00002 0.00002 2.07496 R9 2.07613 0.00000 0.00000 0.00001 0.00001 2.07614 R10 2.69183 -0.00005 0.00000 0.00012 0.00012 2.69195 R11 2.69212 -0.00004 0.00000 -0.00031 -0.00031 2.69181 R12 4.44525 0.00000 0.00000 0.00067 0.00067 4.44593 R13 4.44564 -0.00002 0.00000 0.00082 0.00082 4.44646 R14 2.62059 -0.00003 0.00000 -0.00042 -0.00042 2.62017 R15 2.66029 -0.00001 0.00000 -0.00002 -0.00002 2.66027 R16 2.05656 0.00000 0.00000 0.00004 0.00004 2.05660 R17 2.86334 -0.00001 0.00000 -0.00029 -0.00029 2.86305 R18 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R19 2.94449 0.00000 0.00000 0.00003 0.00003 2.94451 R20 2.07657 0.00000 0.00000 0.00005 0.00005 2.07662 R21 2.07022 0.00001 0.00000 0.00010 0.00010 2.07031 R22 2.86296 0.00001 0.00000 0.00029 0.00029 2.86325 R23 2.07664 -0.00001 0.00000 -0.00006 -0.00006 2.07658 R24 2.07032 0.00000 0.00000 -0.00006 -0.00006 2.07025 R25 2.62006 0.00004 0.00000 0.00042 0.00042 2.62048 R26 2.05803 0.00000 0.00000 0.00003 0.00003 2.05805 R27 2.05661 0.00000 0.00000 -0.00004 -0.00004 2.05657 A1 1.90188 0.00000 0.00000 0.00071 0.00071 1.90259 A2 2.21770 0.00001 0.00000 0.00117 0.00117 2.21887 A3 1.86526 -0.00001 0.00000 -0.00145 -0.00145 1.86381 A4 1.99410 0.00000 0.00000 0.00070 0.00069 1.99479 A5 1.86577 0.00000 0.00000 -0.00039 -0.00039 1.86538 A6 1.54558 -0.00001 0.00000 -0.00225 -0.00225 1.54333 A7 1.90281 -0.00002 0.00000 -0.00075 -0.00076 1.90206 A8 2.21914 0.00000 0.00000 -0.00100 -0.00100 2.21813 A9 1.86336 0.00001 0.00000 0.00144 0.00144 1.86480 A10 1.99502 0.00001 0.00000 -0.00072 -0.00072 1.99430 A11 1.86526 0.00002 0.00000 0.00044 0.00044 1.86570 A12 1.54275 0.00000 0.00000 0.00208 0.00208 1.54483 A13 1.92087 0.00000 0.00000 0.00001 0.00001 1.92088 A14 1.91627 -0.00001 0.00000 -0.00018 -0.00018 1.91609 A15 1.91604 0.00000 0.00000 0.00017 0.00016 1.91621 A16 1.91804 0.00000 0.00000 -0.00024 -0.00024 1.91780 A17 1.91775 0.00000 0.00000 0.00022 0.00022 1.91797 A18 1.87434 0.00001 0.00000 0.00003 0.00002 1.87437 A19 1.82289 0.00000 0.00000 0.00006 0.00006 1.82294 A20 1.82328 0.00000 0.00000 -0.00037 -0.00037 1.82292 A21 1.05433 0.00001 0.00000 -0.00016 -0.00017 1.05416 A22 1.86558 0.00000 0.00000 -0.00011 -0.00011 1.86547 A23 1.86541 0.00001 0.00000 0.00017 0.00017 1.86558 A24 2.06709 0.00002 0.00000 0.00047 0.00047 2.06756 A25 2.09953 -0.00001 0.00000 -0.00021 -0.00021 2.09932 A26 2.09058 -0.00001 0.00000 -0.00007 -0.00007 2.09052 A27 1.72819 0.00000 0.00000 -0.00130 -0.00130 1.72690 A28 1.63682 0.00000 0.00000 -0.00128 -0.00128 1.63554 A29 1.73936 -0.00001 0.00000 -0.00026 -0.00026 1.73909 A30 2.09823 0.00001 0.00000 0.00068 0.00068 2.09891 A31 2.08070 0.00000 0.00000 0.00025 0.00025 2.08094 A32 2.01621 0.00000 0.00000 0.00034 0.00034 2.01655 A33 1.96759 0.00000 0.00000 -0.00009 -0.00009 1.96750 A34 1.87923 0.00000 0.00000 0.00021 0.00021 1.87943 A35 1.91114 0.00000 0.00000 0.00005 0.00006 1.91120 A36 1.90732 0.00000 0.00000 -0.00007 -0.00007 1.90725 A37 1.94884 0.00000 0.00000 0.00005 0.00005 1.94889 A38 1.84434 0.00000 0.00000 -0.00015 -0.00015 1.84419 A39 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A40 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A41 1.94889 0.00000 0.00000 -0.00001 -0.00001 1.94888 A42 1.87954 0.00000 0.00000 -0.00018 -0.00018 1.87936 A43 1.91115 -0.00001 0.00000 -0.00004 -0.00004 1.91110 A44 1.84413 0.00000 0.00000 0.00015 0.00015 1.84429 A45 1.63499 0.00000 0.00000 0.00133 0.00133 1.63631 A46 1.72650 0.00000 0.00000 0.00125 0.00125 1.72775 A47 1.73922 0.00001 0.00000 0.00008 0.00008 1.73930 A48 2.09912 0.00000 0.00000 -0.00061 -0.00061 2.09851 A49 2.01662 0.00000 0.00000 -0.00029 -0.00029 2.01633 A50 2.08102 0.00000 0.00000 -0.00028 -0.00028 2.08074 A51 2.06773 -0.00002 0.00000 -0.00049 -0.00049 2.06723 A52 2.09049 0.00001 0.00000 0.00009 0.00009 2.09057 A53 2.09925 0.00001 0.00000 0.00021 0.00021 2.09946 A54 2.15633 -0.00001 0.00000 -0.00023 -0.00023 2.15610 A55 2.15578 0.00000 0.00000 0.00027 0.00027 2.15604 D1 -0.00119 0.00001 0.00000 0.00185 0.00185 0.00066 D2 2.50939 -0.00001 0.00000 -0.00256 -0.00256 2.50683 D3 -2.01036 0.00000 0.00000 0.00096 0.00096 -2.00940 D4 -2.50595 0.00000 0.00000 -0.00268 -0.00268 -2.50863 D5 0.00462 -0.00003 0.00000 -0.00709 -0.00709 -0.00247 D6 1.76806 -0.00001 0.00000 -0.00357 -0.00357 1.76449 D7 2.00910 0.00002 0.00000 0.00099 0.00099 2.01010 D8 -1.76350 -0.00001 0.00000 -0.00342 -0.00342 -1.76692 D9 -0.00007 0.00000 0.00000 0.00010 0.00010 0.00003 D10 0.09900 -0.00001 0.00000 -0.00163 -0.00163 0.09737 D11 2.69324 0.00000 0.00000 0.00245 0.00245 2.69568 D12 -1.91096 -0.00001 0.00000 -0.00009 -0.00009 -1.91105 D13 0.98667 0.00000 0.00000 -0.00020 -0.00020 0.98647 D14 -1.13241 -0.00001 0.00000 -0.00039 -0.00039 -1.13279 D15 3.11408 -0.00001 0.00000 -0.00041 -0.00041 3.11367 D16 3.02107 0.00000 0.00000 -0.00028 -0.00028 3.02079 D17 0.90199 -0.00001 0.00000 -0.00046 -0.00046 0.90152 D18 -1.13471 0.00000 0.00000 -0.00049 -0.00049 -1.13520 D19 -1.25591 0.00000 0.00000 -0.00032 -0.00032 -1.25623 D20 2.90820 -0.00001 0.00000 -0.00050 -0.00051 2.90770 D21 0.87150 -0.00001 0.00000 -0.00053 -0.00053 0.87098 D22 -0.09710 -0.00001 0.00000 -0.00132 -0.00132 -0.09843 D23 -2.69653 0.00001 0.00000 0.00257 0.00257 -2.69396 D24 1.91084 -0.00001 0.00000 0.00022 0.00022 1.91106 D25 1.13294 -0.00001 0.00000 -0.00036 -0.00036 1.13258 D26 -0.98635 0.00000 0.00000 -0.00025 -0.00025 -0.98660 D27 -3.11355 0.00000 0.00000 -0.00035 -0.00035 -3.11390 D28 -0.90135 0.00001 0.00000 -0.00042 -0.00041 -0.90176 D29 -3.02064 0.00001 0.00000 -0.00030 -0.00030 -3.02094 D30 1.13534 0.00001 0.00000 -0.00041 -0.00041 1.13494 D31 -2.90756 0.00000 0.00000 -0.00038 -0.00038 -2.90794 D32 1.25633 0.00000 0.00000 -0.00027 -0.00027 1.25607 D33 -0.87087 0.00000 0.00000 -0.00037 -0.00037 -0.87124 D34 2.59511 0.00000 0.00000 0.00039 0.00039 2.59550 D35 -2.59547 0.00001 0.00000 0.00017 0.00017 -2.59530 D36 -1.57566 0.00000 0.00000 0.00002 0.00002 -1.57563 D37 -0.48305 0.00000 0.00000 -0.00020 -0.00020 -0.48325 D38 0.48316 0.00001 0.00000 0.00004 0.00004 0.48321 D39 1.57577 0.00001 0.00000 -0.00018 -0.00018 1.57559 D40 -2.23983 0.00001 0.00000 0.00070 0.00070 -2.23913 D41 1.92818 0.00001 0.00000 0.00096 0.00096 1.92913 D42 -0.15735 0.00001 0.00000 0.00081 0.00081 -0.15654 D43 2.23925 0.00000 0.00000 0.00021 0.00021 2.23946 D44 -1.92909 0.00000 0.00000 0.00047 0.00047 -1.92862 D45 0.15662 0.00000 0.00000 0.00032 0.00032 0.15694 D46 1.26719 0.00000 0.00000 -0.00150 -0.00150 1.26569 D47 -0.45457 0.00000 0.00000 -0.00101 -0.00101 -0.45558 D48 -1.26521 0.00000 0.00000 -0.00102 -0.00102 -1.26623 D49 0.45588 0.00000 0.00000 -0.00078 -0.00078 0.45510 D50 -1.13899 -0.00001 0.00000 0.00017 0.00017 -1.13882 D51 0.60239 -0.00001 0.00000 -0.00197 -0.00197 0.60042 D52 -2.99709 0.00000 0.00000 0.00122 0.00122 -2.99587 D53 1.75920 0.00000 0.00000 0.00106 0.00106 1.76026 D54 -2.78261 0.00000 0.00000 -0.00108 -0.00108 -2.78369 D55 -0.09891 0.00001 0.00000 0.00211 0.00211 -0.09679 D56 -0.00116 0.00001 0.00000 0.00182 0.00182 0.00066 D57 2.89945 0.00001 0.00000 0.00094 0.00094 2.90039 D58 -2.90063 0.00001 0.00000 0.00096 0.00096 -2.89967 D59 -0.00002 0.00000 0.00000 0.00008 0.00008 0.00006 D60 1.22177 0.00000 0.00000 0.00035 0.00035 1.22212 D61 -2.95630 0.00000 0.00000 0.00034 0.00034 -2.95596 D62 -0.95910 0.00000 0.00000 0.00030 0.00030 -0.95880 D63 -0.57115 0.00000 0.00000 0.00252 0.00252 -0.56863 D64 1.53396 0.00000 0.00000 0.00252 0.00252 1.53647 D65 -2.75203 0.00000 0.00000 0.00247 0.00248 -2.74955 D66 3.01220 -0.00001 0.00000 -0.00053 -0.00053 3.01167 D67 -1.16587 -0.00001 0.00000 -0.00053 -0.00053 -1.16641 D68 0.83133 -0.00001 0.00000 -0.00058 -0.00058 0.83076 D69 0.00193 0.00000 0.00000 -0.00264 -0.00264 -0.00071 D70 2.09117 0.00000 0.00000 -0.00282 -0.00282 2.08835 D71 -2.15820 0.00001 0.00000 -0.00262 -0.00262 -2.16082 D72 -2.08702 0.00000 0.00000 -0.00280 -0.00280 -2.08982 D73 0.00222 0.00000 0.00000 -0.00298 -0.00298 -0.00075 D74 2.03603 0.00000 0.00000 -0.00278 -0.00278 2.03326 D75 2.16210 0.00000 0.00000 -0.00260 -0.00260 2.15950 D76 -2.03184 0.00000 0.00000 -0.00277 -0.00277 -2.03462 D77 0.00197 0.00000 0.00000 -0.00257 -0.00257 -0.00061 D78 1.76902 0.00000 0.00000 0.00184 0.00184 1.77086 D79 -0.42268 0.00000 0.00000 0.00188 0.00188 -0.42079 D80 -2.49463 0.00000 0.00000 0.00203 0.00203 -2.49260 D81 -1.22244 0.00000 0.00000 0.00035 0.00035 -1.22209 D82 0.56755 0.00000 0.00000 0.00252 0.00252 0.57006 D83 -3.01187 -0.00001 0.00000 -0.00035 -0.00035 -3.01223 D84 2.95555 0.00000 0.00000 0.00041 0.00041 2.95596 D85 -1.53764 0.00000 0.00000 0.00257 0.00257 -1.53507 D86 1.16612 -0.00001 0.00000 -0.00030 -0.00030 1.16583 D87 0.95843 0.00000 0.00000 0.00035 0.00035 0.95877 D88 2.74842 0.00000 0.00000 0.00251 0.00251 2.75093 D89 -0.83100 -0.00001 0.00000 -0.00036 -0.00036 -0.83136 D90 0.41970 -0.00001 0.00000 0.00214 0.00214 0.42184 D91 -1.77189 0.00000 0.00000 0.00211 0.00211 -1.76978 D92 2.49150 0.00000 0.00000 0.00226 0.00226 2.49376 D93 1.13863 -0.00001 0.00000 0.00022 0.00022 1.13885 D94 -1.76074 0.00000 0.00000 0.00112 0.00112 -1.75961 D95 -0.59976 0.00000 0.00000 -0.00197 -0.00197 -0.60173 D96 2.78407 0.00000 0.00000 -0.00107 -0.00107 2.78300 D97 2.99561 0.00000 0.00000 0.00101 0.00101 2.99663 D98 0.09625 0.00001 0.00000 0.00191 0.00191 0.09817 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003378 0.001800 NO RMS Displacement 0.000837 0.001200 YES Predicted change in Energy=-3.990449D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740012 -0.694065 -0.998533 2 6 0 0.739762 0.695146 -0.997394 3 6 0 2.432280 -0.000639 0.334465 4 1 0 3.508755 -0.000796 0.118015 5 1 0 2.266305 -0.001380 1.420502 6 8 0 1.822877 -1.148168 -0.249533 7 8 0 1.823365 1.147793 -0.248087 8 1 0 0.459308 -1.343727 -1.810684 9 1 0 0.460655 1.345443 -1.809670 10 6 0 -2.118580 -0.702882 -0.657615 11 6 0 -1.177070 -1.364447 0.115930 12 6 0 -0.730072 -0.779858 1.440260 13 6 0 -0.729492 0.778311 1.441003 14 6 0 -1.175138 1.364584 0.116839 15 6 0 -2.117990 0.704872 -0.656940 16 1 0 -2.684214 -1.242776 -1.414572 17 1 0 -1.074941 -2.444557 0.021090 18 1 0 -1.419662 -1.142761 2.215085 19 1 0 -1.419368 1.141028 2.215628 20 1 0 -1.072539 2.444795 0.023553 21 1 0 -2.683188 1.246009 -1.413313 22 1 0 0.253384 1.182225 1.707457 23 1 0 0.252690 -1.184776 1.705739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389212 0.000000 3 C 2.263072 2.263313 0.000000 4 H 3.064840 3.065257 1.098021 0.000000 5 H 2.942978 2.943078 1.098646 1.800043 0.000000 6 O 1.392770 2.265004 1.424517 2.072134 2.073829 7 O 2.264788 1.393035 1.424444 2.072155 2.073881 8 H 1.077239 2.212939 3.209076 3.849997 3.937982 9 H 2.212595 1.077302 3.208825 3.849577 3.938060 10 C 2.878863 3.200008 4.710382 5.723760 4.902846 11 C 2.316601 3.025832 3.864600 4.880216 3.926410 12 C 2.848898 3.205964 3.439540 4.508096 3.095916 13 C 3.206037 2.848053 3.439185 4.507776 3.095665 14 C 3.024878 2.314412 3.863244 4.878844 3.925420 15 C 3.200294 2.877977 4.710158 5.723529 4.902714 16 H 3.492777 3.956411 5.548022 6.499555 5.838352 17 H 2.719909 3.766721 4.286203 5.195347 4.369370 18 H 3.897802 4.284978 4.436060 5.476412 3.939603 19 H 4.285011 3.896687 4.435919 5.476326 3.939735 20 H 3.765958 2.718095 4.284924 5.194044 4.368423 21 H 3.956542 3.491851 5.547691 6.499204 5.838148 22 H 3.328611 2.791062 2.834054 3.810945 2.352683 23 H 2.791302 3.328404 2.834287 3.811120 2.352963 6 7 8 9 10 6 O 0.000000 7 O 2.295962 0.000000 8 H 2.082008 3.241918 0.000000 9 H 3.241569 2.081966 2.689170 0.000000 10 C 3.987467 4.373973 2.895817 3.489315 0.000000 11 C 3.029855 3.930200 2.527845 3.705885 1.386536 12 C 3.083602 3.617512 3.507308 4.061623 2.516934 13 C 3.617157 3.083281 4.060759 3.507843 2.920222 14 C 3.928899 3.028397 3.704282 2.527375 2.400891 15 C 4.373805 3.987182 3.488602 2.896296 1.407754 16 H 4.656193 5.233906 3.169989 4.092088 1.088307 17 H 3.186096 4.623593 2.630806 4.480383 2.140853 18 H 4.072890 4.672374 4.447216 5.091699 2.989044 19 H 4.672215 4.072500 5.090641 4.447392 3.484885 20 H 4.622488 3.184692 4.479272 2.630583 3.386157 21 H 5.233650 4.655794 4.091444 3.170289 2.165188 22 H 3.424010 2.508023 4.335914 3.527008 3.843619 23 H 2.507970 3.424227 3.526072 4.336283 3.382393 11 12 13 14 15 11 C 0.000000 12 C 1.515059 0.000000 13 C 2.558820 1.558169 0.000000 14 C 2.729032 2.558937 1.515165 0.000000 15 C 2.400987 2.920443 2.516881 1.386696 0.000000 16 H 2.151447 3.490420 4.007498 3.379476 2.165167 17 H 1.089065 2.214543 3.538696 3.811661 3.386233 18 H 2.124723 1.098902 2.183130 3.278598 3.485676 19 H 3.277934 2.183146 1.098880 2.124745 2.988303 20 H 3.811795 3.538746 2.214501 1.089075 2.140881 21 H 3.379565 4.007702 3.490386 2.151660 1.088291 22 H 3.326364 2.210961 1.095531 2.145692 3.382552 23 H 2.145690 1.095563 2.210990 3.326038 3.843585 16 17 18 19 20 16 H 0.000000 17 H 2.468838 0.000000 18 H 3.844932 2.574319 0.000000 19 H 4.523351 4.217944 2.283790 0.000000 20 H 4.273626 4.889353 4.218277 2.573964 0.000000 21 H 2.488786 4.273669 4.524156 3.844148 2.468980 22 H 4.925157 4.214478 2.909008 1.748724 2.487506 23 H 4.285453 2.487508 1.748702 2.909490 4.214233 21 22 23 21 H 0.000000 22 H 4.285642 0.000000 23 H 4.925097 2.367001 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 0.758729 -0.693853 -0.971429 2 6 0 0.758361 0.695358 -0.970025 3 6 0 2.404878 -0.000608 0.418211 4 1 0 3.488062 -0.000667 0.238314 5 1 0 2.202246 -0.001573 1.498008 6 8 0 1.815653 -1.148051 -0.186302 7 8 0 1.815961 1.147910 -0.184387 8 1 0 0.505707 -1.343367 -1.792743 9 1 0 0.506866 1.345803 -1.791152 10 6 0 -2.109762 -0.702881 -0.727446 11 6 0 -1.194931 -1.364553 0.077387 12 6 0 -0.793040 -0.780205 1.416201 13 6 0 -0.792574 0.777964 1.417271 14 6 0 -1.193186 1.364478 0.078900 15 6 0 -2.109276 0.704872 -0.726474 16 1 0 -2.649426 -1.242653 -1.503217 17 1 0 -1.089590 -2.444639 -0.014156 18 1 0 -1.508435 -1.143298 2.167173 19 1 0 -1.508290 1.140491 2.168178 20 1 0 -1.087551 2.444712 -0.010647 21 1 0 -2.648584 1.246132 -1.501433 22 1 0 0.180699 1.181873 1.716913 23 1 0 0.180198 -1.185127 1.714705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100977 1.0126347 0.9485704 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 650.5171809752 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\exo_b3lyp_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001206 0.000003 0.000285 Ang= -0.14 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) = -500.488668854 A.U. after 8 cycles NFock= 8 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 -0.000071272 -0.000027365 0.000029022 2 6 0.000059552 0.000016610 -0.000012991 3 6 -0.000023303 0.000006148 -0.000014454 4 1 -0.000000101 0.000005011 -0.000000503 5 1 -0.000013140 0.000000673 0.000004185 6 8 0.000019689 0.000028717 0.000000092 7 8 -0.000005185 -0.000022730 0.000014936 8 1 0.000017362 -0.000000618 -0.000016337 9 1 -0.000011805 -0.000001491 0.000010073 10 6 -0.000041327 0.000015426 -0.000013834 11 6 0.000057636 -0.000011160 -0.000009859 12 6 -0.000005134 0.000001973 0.000027503 13 6 -0.000002030 0.000005400 -0.000004793 14 6 -0.000031162 -0.000015007 0.000007121 15 6 0.000033289 -0.000002823 0.000010857 16 1 -0.000001058 0.000002012 0.000000877 17 1 -0.000016755 -0.000002967 0.000006191 18 1 0.000005956 0.000002032 0.000001369 19 1 0.000000482 -0.000000092 0.000001542 20 1 0.000008940 -0.000001775 -0.000007381 21 1 0.000001986 0.000000473 -0.000002702 22 1 0.000014988 0.000003627 -0.000008232 23 1 0.000002395 -0.000002075 -0.000022683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071272 RMS 0.000018966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029832 RMS 0.000005715 Search for a saddle point. Step number 7 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 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00102 0.00109 0.00219 0.00479 Eigenvalues --- 0.00520 0.01369 0.01408 0.01470 0.01492 Eigenvalues --- 0.01790 0.01988 0.02302 0.02351 0.02530 Eigenvalues --- 0.02901 0.03116 0.03312 0.03340 0.03733 Eigenvalues --- 0.04111 0.04285 0.04727 0.04993 0.05274 Eigenvalues --- 0.05289 0.05448 0.05462 0.06148 0.06462 Eigenvalues --- 0.08229 0.08331 0.08878 0.09344 0.11186 Eigenvalues --- 0.11770 0.12155 0.12719 0.15491 0.16209 Eigenvalues --- 0.16909 0.18905 0.23032 0.23913 0.25534 Eigenvalues --- 0.26019 0.27569 0.28227 0.29807 0.30384 Eigenvalues --- 0.30981 0.32065 0.33294 0.33987 0.35156 Eigenvalues --- 0.35182 0.36042 0.36146 0.38813 0.38930 Eigenvalues --- 0.40753 0.40991 0.43207 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D11 1 0.56529 0.56453 -0.17159 0.17153 0.14984 D23 R1 D6 D8 D51 1 -0.14984 -0.13122 -0.11569 0.11558 -0.10618 RFO step: Lambda0=5.790912149D-09 Lambda=-2.83736007D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057638 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62523 0.00001 0.00000 0.00001 0.00001 2.62524 R2 2.63195 0.00000 0.00000 0.00024 0.00024 2.63219 R3 2.03569 0.00001 0.00000 0.00006 0.00006 2.03575 R4 4.37774 -0.00001 0.00000 -0.00192 -0.00192 4.37582 R5 2.63245 -0.00001 0.00000 -0.00026 -0.00026 2.63220 R6 2.03580 -0.00001 0.00000 -0.00006 -0.00006 2.03575 R7 4.37361 0.00000 0.00000 0.00234 0.00234 4.37594 R8 2.07496 0.00000 0.00000 -0.00004 -0.00004 2.07492 R9 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 R10 2.69195 -0.00001 0.00000 -0.00016 -0.00016 2.69179 R11 2.69181 -0.00002 0.00000 -0.00002 -0.00002 2.69179 R12 4.44593 -0.00001 0.00000 -0.00439 -0.00439 4.44153 R13 4.44646 0.00000 0.00000 -0.00479 -0.00479 4.44166 R14 2.62017 0.00003 0.00000 0.00013 0.00013 2.62030 R15 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R16 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R17 2.86305 0.00001 0.00000 0.00012 0.00012 2.86316 R18 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R19 2.94451 0.00000 0.00000 0.00001 0.00001 2.94453 R20 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07659 R21 2.07031 0.00000 0.00000 -0.00003 -0.00003 2.07028 R22 2.86325 -0.00001 0.00000 -0.00009 -0.00009 2.86316 R23 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R24 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R25 2.62048 -0.00002 0.00000 -0.00017 -0.00017 2.62030 R26 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R27 2.05657 0.00000 0.00000 0.00001 0.00001 2.05659 A1 1.90259 -0.00001 0.00000 -0.00031 -0.00031 1.90228 A2 2.21887 0.00000 0.00000 -0.00035 -0.00035 2.21852 A3 1.86381 0.00001 0.00000 0.00049 0.00049 1.86430 A4 1.99479 0.00001 0.00000 -0.00027 -0.00027 1.99453 A5 1.86538 0.00001 0.00000 0.00014 0.00014 1.86552 A6 1.54333 0.00001 0.00000 0.00085 0.00085 1.54418 A7 1.90206 0.00000 0.00000 0.00022 0.00022 1.90228 A8 2.21813 0.00000 0.00000 0.00040 0.00040 2.21853 A9 1.86480 -0.00001 0.00000 -0.00051 -0.00051 1.86429 A10 1.99430 0.00000 0.00000 0.00023 0.00023 1.99453 A11 1.86570 0.00000 0.00000 -0.00017 -0.00017 1.86553 A12 1.54483 0.00000 0.00000 -0.00067 -0.00067 1.54416 A13 1.92088 0.00000 0.00000 0.00003 0.00003 1.92091 A14 1.91609 0.00000 0.00000 0.00006 0.00006 1.91615 A15 1.91621 0.00000 0.00000 -0.00006 -0.00006 1.91615 A16 1.91780 0.00000 0.00000 0.00009 0.00009 1.91789 A17 1.91797 0.00000 0.00000 -0.00008 -0.00008 1.91789 A18 1.87437 0.00000 0.00000 -0.00004 -0.00005 1.87432 A19 1.82294 0.00000 0.00000 0.00080 0.00080 1.82374 A20 1.82292 0.00000 0.00000 0.00088 0.00088 1.82380 A21 1.05416 0.00000 0.00000 0.00124 0.00124 1.05540 A22 1.86547 0.00000 0.00000 -0.00001 -0.00001 1.86546 A23 1.86558 0.00000 0.00000 -0.00011 -0.00011 1.86546 A24 2.06756 -0.00001 0.00000 -0.00015 -0.00015 2.06741 A25 2.09932 0.00001 0.00000 0.00007 0.00007 2.09939 A26 2.09052 0.00001 0.00000 0.00002 0.00002 2.09054 A27 1.72690 0.00000 0.00000 0.00047 0.00047 1.72737 A28 1.63554 0.00000 0.00000 0.00024 0.00024 1.63578 A29 1.73909 0.00001 0.00000 0.00016 0.00016 1.73925 A30 2.09891 0.00000 0.00000 -0.00014 -0.00014 2.09876 A31 2.08094 0.00000 0.00000 -0.00012 -0.00012 2.08082 A32 2.01655 0.00000 0.00000 -0.00012 -0.00012 2.01643 A33 1.96750 0.00000 0.00000 0.00002 0.00002 1.96752 A34 1.87943 0.00000 0.00000 0.00002 0.00002 1.87946 A35 1.91120 0.00000 0.00000 -0.00019 -0.00019 1.91101 A36 1.90725 0.00000 0.00000 0.00003 0.00003 1.90728 A37 1.94889 0.00000 0.00000 0.00003 0.00003 1.94891 A38 1.84419 0.00000 0.00000 0.00009 0.00009 1.84427 A39 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A40 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A41 1.94888 0.00000 0.00000 0.00004 0.00004 1.94892 A42 1.87936 0.00000 0.00000 0.00012 0.00012 1.87948 A43 1.91110 0.00000 0.00000 -0.00012 -0.00012 1.91099 A44 1.84429 0.00000 0.00000 -0.00001 -0.00001 1.84427 A45 1.63631 0.00000 0.00000 -0.00059 -0.00059 1.63572 A46 1.72775 0.00000 0.00000 -0.00040 -0.00040 1.72735 A47 1.73930 -0.00001 0.00000 -0.00001 -0.00001 1.73929 A48 2.09851 0.00001 0.00000 0.00027 0.00027 2.09878 A49 2.01633 0.00000 0.00000 0.00010 0.00010 2.01643 A50 2.08074 0.00000 0.00000 0.00008 0.00008 2.08082 A51 2.06723 0.00001 0.00000 0.00018 0.00018 2.06741 A52 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A53 2.09946 -0.00001 0.00000 -0.00007 -0.00007 2.09938 A54 2.15610 0.00000 0.00000 -0.00030 -0.00030 2.15580 A55 2.15604 0.00000 0.00000 -0.00031 -0.00031 2.15573 D1 0.00066 -0.00001 0.00000 -0.00067 -0.00067 -0.00001 D2 2.50683 0.00000 0.00000 0.00083 0.00083 2.50766 D3 -2.00940 -0.00001 0.00000 -0.00031 -0.00031 -2.00971 D4 -2.50863 0.00001 0.00000 0.00098 0.00098 -2.50765 D5 -0.00247 0.00002 0.00000 0.00248 0.00248 0.00001 D6 1.76449 0.00001 0.00000 0.00134 0.00134 1.76583 D7 2.01010 0.00000 0.00000 -0.00040 -0.00040 2.00970 D8 -1.76692 0.00000 0.00000 0.00110 0.00110 -1.76582 D9 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D10 0.09737 0.00001 0.00000 0.00139 0.00139 0.09876 D11 2.69568 -0.00001 0.00000 -0.00006 -0.00006 2.69562 D12 -1.91105 0.00000 0.00000 0.00089 0.00089 -1.91016 D13 0.98647 0.00000 0.00000 0.00005 0.00005 0.98652 D14 -1.13279 0.00000 0.00000 0.00006 0.00006 -1.13273 D15 3.11367 0.00000 0.00000 0.00010 0.00010 3.11378 D16 3.02079 -0.00001 0.00000 0.00000 0.00000 3.02078 D17 0.90152 -0.00001 0.00000 0.00001 0.00001 0.90153 D18 -1.13520 -0.00001 0.00000 0.00006 0.00006 -1.13514 D19 -1.25623 0.00000 0.00000 0.00001 0.00001 -1.25622 D20 2.90770 0.00000 0.00000 0.00002 0.00002 2.90772 D21 0.87098 0.00000 0.00000 0.00007 0.00007 0.87104 D22 -0.09843 0.00001 0.00000 -0.00032 -0.00032 -0.09875 D23 -2.69396 0.00000 0.00000 -0.00168 -0.00168 -2.69563 D24 1.91106 0.00000 0.00000 -0.00090 -0.00090 1.91016 D25 1.13258 0.00001 0.00000 0.00018 0.00018 1.13276 D26 -0.98660 0.00000 0.00000 0.00011 0.00010 -0.98649 D27 -3.11390 0.00000 0.00000 0.00015 0.00015 -3.11376 D28 -0.90176 0.00000 0.00000 0.00026 0.00026 -0.90150 D29 -3.02094 0.00000 0.00000 0.00019 0.00019 -3.02075 D30 1.13494 0.00000 0.00000 0.00023 0.00023 1.13517 D31 -2.90794 0.00000 0.00000 0.00025 0.00025 -2.90769 D32 1.25607 0.00000 0.00000 0.00018 0.00018 1.25625 D33 -0.87124 0.00000 0.00000 0.00022 0.00022 -0.87102 D34 2.59550 -0.00001 0.00000 -0.00088 -0.00089 2.59462 D35 -2.59530 0.00000 0.00000 0.00067 0.00067 -2.59463 D36 -1.57563 -0.00001 0.00000 -0.00074 -0.00074 -1.57637 D37 -0.48325 0.00000 0.00000 0.00082 0.00082 -0.48243 D38 0.48321 0.00000 0.00000 -0.00078 -0.00078 0.48242 D39 1.57559 0.00000 0.00000 0.00077 0.00077 1.57636 D40 -2.23913 0.00000 0.00000 -0.00152 -0.00152 -2.24064 D41 1.92913 0.00000 0.00000 -0.00165 -0.00165 1.92749 D42 -0.15654 0.00000 0.00000 -0.00158 -0.00158 -0.15812 D43 2.23946 0.00000 0.00000 0.00118 0.00118 2.24064 D44 -1.92862 0.00000 0.00000 0.00113 0.00113 -1.92749 D45 0.15694 0.00000 0.00000 0.00117 0.00117 0.15811 D46 1.26569 0.00000 0.00000 0.00203 0.00203 1.26772 D47 -0.45558 0.00000 0.00000 0.00121 0.00121 -0.45436 D48 -1.26623 0.00000 0.00000 -0.00135 -0.00135 -1.26757 D49 0.45510 0.00000 0.00000 -0.00067 -0.00067 0.45442 D50 -1.13882 0.00001 0.00000 -0.00002 -0.00002 -1.13884 D51 0.60042 0.00000 0.00000 0.00052 0.00052 0.60094 D52 -2.99587 0.00000 0.00000 -0.00047 -0.00047 -2.99634 D53 1.76026 0.00000 0.00000 -0.00029 -0.00029 1.75997 D54 -2.78369 0.00000 0.00000 0.00025 0.00025 -2.78344 D55 -0.09679 -0.00001 0.00000 -0.00074 -0.00074 -0.09753 D56 0.00066 -0.00001 0.00000 -0.00065 -0.00065 0.00001 D57 2.90039 0.00000 0.00000 -0.00031 -0.00031 2.90009 D58 -2.89967 0.00000 0.00000 -0.00039 -0.00039 -2.90006 D59 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00001 D60 1.22212 0.00000 0.00000 0.00004 0.00004 1.22216 D61 -2.95596 0.00000 0.00000 0.00011 0.00011 -2.95584 D62 -0.95880 0.00000 0.00000 0.00013 0.00013 -0.95866 D63 -0.56863 0.00000 0.00000 -0.00064 -0.00064 -0.56927 D64 1.53647 0.00000 0.00000 -0.00056 -0.00056 1.53591 D65 -2.74955 0.00000 0.00000 -0.00054 -0.00054 -2.75010 D66 3.01167 0.00001 0.00000 0.00032 0.00032 3.01199 D67 -1.16641 0.00001 0.00000 0.00039 0.00039 -1.16601 D68 0.83076 0.00001 0.00000 0.00041 0.00041 0.83117 D69 -0.00071 0.00000 0.00000 0.00079 0.00079 0.00008 D70 2.08835 0.00000 0.00000 0.00092 0.00092 2.08928 D71 -2.16082 0.00000 0.00000 0.00093 0.00093 -2.15990 D72 -2.08982 0.00000 0.00000 0.00072 0.00072 -2.08909 D73 -0.00075 0.00000 0.00000 0.00086 0.00086 0.00010 D74 2.03326 0.00000 0.00000 0.00086 0.00086 2.03412 D75 2.15950 0.00000 0.00000 0.00058 0.00058 2.16009 D76 -2.03462 0.00000 0.00000 0.00071 0.00071 -2.03390 D77 -0.00061 0.00000 0.00000 0.00072 0.00072 0.00011 D78 1.77086 0.00000 0.00000 0.00033 0.00033 1.77119 D79 -0.42079 0.00001 0.00000 0.00042 0.00042 -0.42037 D80 -2.49260 0.00001 0.00000 0.00032 0.00032 -2.49229 D81 -1.22209 0.00000 0.00000 -0.00015 -0.00015 -1.22223 D82 0.57006 0.00000 0.00000 -0.00092 -0.00092 0.56914 D83 -3.01223 0.00000 0.00000 0.00015 0.00015 -3.01208 D84 2.95596 0.00000 0.00000 -0.00021 -0.00021 2.95576 D85 -1.53507 0.00000 0.00000 -0.00098 -0.00098 -1.53605 D86 1.16583 0.00000 0.00000 0.00009 0.00009 1.16591 D87 0.95877 0.00000 0.00000 -0.00019 -0.00019 0.95858 D88 2.75093 0.00000 0.00000 -0.00097 -0.00097 2.74996 D89 -0.83136 0.00000 0.00000 0.00010 0.00010 -0.83126 D90 0.42184 0.00000 0.00000 -0.00162 -0.00161 0.42023 D91 -1.76978 0.00000 0.00000 -0.00154 -0.00154 -1.77132 D92 2.49376 0.00000 0.00000 -0.00161 -0.00161 2.49215 D93 1.13885 0.00001 0.00000 -0.00006 -0.00006 1.13879 D94 -1.75961 0.00000 0.00000 -0.00041 -0.00041 -1.76003 D95 -0.60173 0.00000 0.00000 0.00082 0.00082 -0.60091 D96 2.78300 0.00000 0.00000 0.00046 0.00046 2.78346 D97 2.99663 0.00000 0.00000 -0.00030 -0.00030 2.99633 D98 0.09817 0.00000 0.00000 -0.00066 -0.00066 0.09751 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004076 0.001800 NO RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-1.389712D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739692 -0.694290 -0.998642 2 6 0 0.740112 0.694929 -0.997877 3 6 0 2.431580 -0.000931 0.334917 4 1 0 3.508318 -0.001136 0.119879 5 1 0 2.264149 -0.001483 1.420752 6 8 0 1.822851 -1.148347 -0.249802 7 8 0 1.823542 1.147502 -0.248528 8 1 0 0.459610 -1.343752 -1.811208 9 1 0 0.460413 1.345465 -1.809717 10 6 0 -2.118545 -0.702905 -0.657538 11 6 0 -1.176440 -1.364248 0.115595 12 6 0 -0.729568 -0.779670 1.440044 13 6 0 -0.729075 0.778507 1.440896 14 6 0 -1.175684 1.364809 0.117121 15 6 0 -2.118157 0.704849 -0.656746 16 1 0 -2.684257 -1.242837 -1.414399 17 1 0 -1.074474 -2.444395 0.020945 18 1 0 -1.419129 -1.142697 2.214814 19 1 0 -1.418324 1.141125 2.216134 20 1 0 -1.073122 2.445005 0.023671 21 1 0 -2.683582 1.245944 -1.412991 22 1 0 0.254002 1.182501 1.706546 23 1 0 0.253226 -1.184571 1.705360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389219 0.000000 3 C 2.263098 2.263101 0.000000 4 H 3.065426 3.065428 1.098001 0.000000 5 H 2.942349 2.942353 1.098667 1.800063 0.000000 6 O 1.392898 2.264864 1.424434 2.072089 2.073835 7 O 2.264861 1.392898 1.424436 2.072092 2.073836 8 H 1.077271 2.212784 3.209002 3.850498 3.937463 9 H 2.212790 1.077271 3.209009 3.850507 3.937469 10 C 2.878532 3.200264 4.709710 5.723498 4.900947 11 C 2.315584 3.025426 3.863230 4.879041 3.924056 12 C 2.848369 3.205910 3.438109 4.506509 3.093265 13 C 3.205893 2.848351 3.438088 4.506487 3.093247 14 C 3.025472 2.315650 3.863293 4.879107 3.924112 15 C 3.200279 2.878571 4.709737 5.723528 4.900970 16 H 3.492447 3.956606 5.547452 6.499524 5.836588 17 H 2.719123 3.766441 4.285033 5.194351 4.367343 18 H 3.897163 4.284924 4.434591 5.474636 3.936933 19 H 4.284923 3.897153 4.434527 5.474563 3.936850 20 H 3.766509 2.719217 4.285139 5.194464 4.367438 21 H 3.956640 3.492509 5.547500 6.499578 5.836626 22 H 3.328104 2.790686 2.832617 3.809078 2.350358 23 H 2.790816 3.328223 2.832727 3.809184 2.350427 6 7 8 9 10 6 O 0.000000 7 O 2.295850 0.000000 8 H 2.081971 3.241702 0.000000 9 H 3.241709 2.081975 2.689218 0.000000 10 C 3.987389 4.373939 2.896294 3.489177 0.000000 11 C 3.029171 3.929550 2.527776 3.705220 1.386604 12 C 3.083237 3.617131 3.507560 4.061182 2.516942 13 C 3.617119 3.083206 4.061174 3.507535 2.920382 14 C 3.929606 3.029237 3.705259 2.527823 2.400942 15 C 4.373956 3.987427 3.489188 2.896334 1.407755 16 H 4.656097 5.233854 3.170416 4.092008 1.088299 17 H 3.185520 4.623077 2.630896 4.479983 2.140844 18 H 4.072444 4.672043 4.447352 5.091216 2.988814 19 H 4.672017 4.072382 5.091242 4.447345 3.485506 20 H 4.623162 3.185635 4.480037 2.630974 3.386191 21 H 5.233888 4.656160 4.092036 3.170488 2.165176 22 H 3.423658 2.507388 4.335761 3.526083 3.843517 23 H 2.507528 3.423760 3.526214 4.335870 3.382394 11 12 13 14 15 11 C 0.000000 12 C 1.515120 0.000000 13 C 2.558897 1.558177 0.000000 14 C 2.729057 2.558893 1.515120 0.000000 15 C 2.400938 2.920360 2.516958 1.386605 0.000000 16 H 2.151542 3.490440 4.007652 3.379521 2.165176 17 H 1.089070 2.214523 3.538736 3.811762 3.386190 18 H 2.124783 1.098887 2.183151 3.278287 3.485388 19 H 3.278363 2.183153 1.098887 2.124797 2.988903 20 H 3.811762 3.538738 2.214523 1.089071 2.140842 21 H 3.379519 4.007628 3.490453 2.151541 1.088299 22 H 3.326141 2.211006 1.095546 2.145579 3.382371 23 H 2.145596 1.095547 2.211002 3.326203 3.843555 16 17 18 19 20 16 H 0.000000 17 H 2.468878 0.000000 18 H 3.844706 2.574153 0.000000 19 H 4.524006 4.218180 2.283823 0.000000 20 H 4.273637 4.889401 4.218108 2.574133 0.000000 21 H 2.488781 4.273640 4.523872 3.844790 2.468871 22 H 4.925030 4.214317 2.909338 1.748733 2.487417 23 H 4.285452 2.487408 1.748733 2.909267 4.214392 21 22 23 21 H 0.000000 22 H 4.285432 0.000000 23 H 4.925074 2.367072 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 0.758508 -0.694641 -0.970948 2 6 0 0.758505 0.694579 -0.971003 3 6 0 2.404151 0.000022 0.418625 4 1 0 3.487542 0.000019 0.240108 5 1 0 2.200110 0.000060 1.498179 6 8 0 1.815864 -1.147925 -0.185649 7 8 0 1.815855 1.147925 -0.185731 8 1 0 0.506239 -1.344669 -1.792128 9 1 0 0.506223 1.344550 -1.792225 10 6 0 -2.109624 -0.703928 -0.726654 11 6 0 -1.194004 -1.364526 0.078281 12 6 0 -0.792326 -0.779030 1.416728 13 6 0 -0.792307 0.779147 1.416660 14 6 0 -1.194079 1.364531 0.078193 15 6 0 -2.109665 0.703827 -0.726695 16 1 0 -2.649274 -1.244479 -1.501881 17 1 0 -1.088588 -2.444698 -0.012219 18 1 0 -1.507580 -1.141810 2.167964 19 1 0 -1.507472 1.142013 2.167938 20 1 0 -1.088725 2.444703 -0.012385 21 1 0 -2.649357 1.244302 -1.501945 22 1 0 0.181113 1.183598 1.715148 23 1 0 0.181053 -1.183474 1.715358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100709 1.0127405 0.9486783 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 650.5332269597 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\exo_b3lyp_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000408 -0.000041 -0.000098 Ang= 0.05 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) = -500.488668996 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004171 -0.000001621 -0.000000975 2 6 -0.000001261 0.000002003 -0.000001027 3 6 0.000002396 0.000000064 -0.000000081 4 1 -0.000000394 0.000000217 -0.000000221 5 1 -0.000001551 0.000000098 -0.000001584 6 8 0.000002133 -0.000002340 0.000000426 7 8 0.000001268 0.000002346 0.000000043 8 1 -0.000000856 -0.000000325 0.000000061 9 1 -0.000001093 0.000000078 0.000000731 10 6 -0.000000816 -0.000000681 0.000001475 11 6 0.000000855 0.000001132 -0.000000240 12 6 0.000000027 0.000000010 0.000002032 13 6 -0.000000056 0.000000656 0.000000550 14 6 -0.000000916 -0.000002821 -0.000000272 15 6 0.000001146 0.000001275 0.000002714 16 1 0.000000688 0.000000213 -0.000000486 17 1 -0.000000233 0.000000053 -0.000001550 18 1 0.000000182 -0.000000372 0.000000797 19 1 -0.000000217 0.000000472 0.000000485 20 1 0.000000543 -0.000000217 -0.000001836 21 1 0.000000863 -0.000000179 -0.000000709 22 1 0.000000779 0.000001045 0.000000671 23 1 0.000000685 -0.000001104 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004171 RMS 0.000001217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002526 RMS 0.000000602 Search for a saddle point. Step number 8 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03853 0.00091 0.00105 0.00219 0.00480 Eigenvalues --- 0.00516 0.01369 0.01409 0.01473 0.01492 Eigenvalues --- 0.01786 0.01988 0.02302 0.02350 0.02530 Eigenvalues --- 0.02900 0.03116 0.03310 0.03340 0.03733 Eigenvalues --- 0.04111 0.04285 0.04727 0.04989 0.05274 Eigenvalues --- 0.05289 0.05448 0.05459 0.06143 0.06462 Eigenvalues --- 0.08229 0.08331 0.08880 0.09350 0.11186 Eigenvalues --- 0.11770 0.12155 0.12719 0.15491 0.16211 Eigenvalues --- 0.16909 0.18914 0.23055 0.23913 0.25534 Eigenvalues --- 0.26019 0.27573 0.28226 0.29807 0.30384 Eigenvalues --- 0.30981 0.32066 0.33297 0.33994 0.35156 Eigenvalues --- 0.35182 0.36042 0.36146 0.38813 0.38930 Eigenvalues --- 0.40754 0.40995 0.43206 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D23 1 0.56530 0.56485 0.17122 -0.17114 -0.14988 D11 R1 D8 D6 D51 1 0.14984 -0.13088 0.11611 -0.11601 -0.10645 RFO step: Lambda0=3.283790254D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005974 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R2 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R3 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R4 4.37582 0.00000 0.00000 0.00006 0.00006 4.37588 R5 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R6 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R7 4.37594 0.00000 0.00000 -0.00006 -0.00006 4.37589 R8 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R9 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R10 2.69179 0.00000 0.00000 0.00001 0.00001 2.69180 R11 2.69179 0.00000 0.00000 0.00000 0.00000 2.69180 R12 4.44153 0.00000 0.00000 -0.00032 -0.00032 4.44121 R13 4.44166 0.00000 0.00000 -0.00048 -0.00048 4.44119 R14 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R15 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R18 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R19 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R20 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R21 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R22 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R23 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R24 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R25 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62030 R26 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R27 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 A1 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A2 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A3 1.86430 0.00000 0.00000 -0.00001 -0.00001 1.86430 A4 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A5 1.86552 0.00000 0.00000 0.00004 0.00004 1.86556 A6 1.54418 0.00000 0.00000 -0.00003 -0.00003 1.54414 A7 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A8 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A9 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A10 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A11 1.86553 0.00000 0.00000 0.00004 0.00004 1.86556 A12 1.54416 0.00000 0.00000 -0.00002 -0.00002 1.54414 A13 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A14 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A15 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A16 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A17 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A18 1.87432 0.00000 0.00000 -0.00001 -0.00001 1.87432 A19 1.82374 0.00000 0.00000 0.00021 0.00021 1.82395 A20 1.82380 0.00000 0.00000 0.00016 0.00016 1.82395 A21 1.05540 0.00000 0.00000 0.00012 0.00012 1.05552 A22 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A23 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A24 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A25 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A26 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A27 1.72737 0.00000 0.00000 -0.00002 -0.00002 1.72735 A28 1.63578 0.00000 0.00000 -0.00001 -0.00001 1.63578 A29 1.73925 0.00000 0.00000 -0.00001 -0.00001 1.73924 A30 2.09876 0.00000 0.00000 0.00001 0.00001 2.09877 A31 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A32 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A33 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A34 1.87946 0.00000 0.00000 0.00001 0.00001 1.87947 A35 1.91101 0.00000 0.00000 -0.00001 -0.00001 1.91100 A36 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A37 1.94891 0.00000 0.00000 0.00001 0.00001 1.94892 A38 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A39 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A40 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A41 1.94892 0.00000 0.00000 0.00000 0.00000 1.94892 A42 1.87948 0.00000 0.00000 -0.00001 -0.00001 1.87946 A43 1.91099 0.00000 0.00000 0.00001 0.00001 1.91100 A44 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A45 1.63572 0.00000 0.00000 0.00005 0.00005 1.63578 A46 1.72735 0.00000 0.00000 0.00000 0.00000 1.72735 A47 1.73929 0.00000 0.00000 -0.00004 -0.00004 1.73925 A48 2.09878 0.00000 0.00000 -0.00001 -0.00001 2.09877 A49 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A50 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A53 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A54 2.15580 0.00000 0.00000 -0.00012 -0.00012 2.15569 A55 2.15573 0.00000 0.00000 -0.00004 -0.00004 2.15570 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.50766 0.00000 0.00000 -0.00002 -0.00002 2.50764 D3 -2.00971 0.00000 0.00000 -0.00004 -0.00004 -2.00975 D4 -2.50765 0.00000 0.00000 0.00000 0.00000 -2.50765 D5 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D6 1.76583 0.00000 0.00000 -0.00004 -0.00004 1.76579 D7 2.00970 0.00000 0.00000 0.00005 0.00005 2.00974 D8 -1.76582 0.00000 0.00000 0.00003 0.00003 -1.76580 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 0.09876 0.00000 0.00000 0.00014 0.00014 0.09890 D11 2.69562 0.00000 0.00000 0.00015 0.00015 2.69577 D12 -1.91016 0.00000 0.00000 0.00013 0.00013 -1.91003 D13 0.98652 0.00000 0.00000 0.00000 0.00000 0.98651 D14 -1.13273 0.00000 0.00000 -0.00001 -0.00001 -1.13274 D15 3.11378 0.00000 0.00000 -0.00002 -0.00002 3.11376 D16 3.02078 0.00000 0.00000 0.00001 0.00001 3.02080 D17 0.90153 0.00000 0.00000 0.00000 0.00000 0.90154 D18 -1.13514 0.00000 0.00000 0.00000 0.00000 -1.13514 D19 -1.25622 0.00000 0.00000 0.00000 0.00000 -1.25622 D20 2.90772 0.00000 0.00000 -0.00001 -0.00001 2.90771 D21 0.87104 0.00000 0.00000 -0.00002 -0.00002 0.87102 D22 -0.09875 0.00000 0.00000 -0.00015 -0.00015 -0.09890 D23 -2.69563 0.00000 0.00000 -0.00014 -0.00014 -2.69577 D24 1.91016 0.00000 0.00000 -0.00013 -0.00013 1.91003 D25 1.13276 0.00000 0.00000 -0.00002 -0.00002 1.13274 D26 -0.98649 0.00000 0.00000 -0.00002 -0.00002 -0.98651 D27 -3.11376 0.00000 0.00000 0.00000 0.00000 -3.11376 D28 -0.90150 0.00000 0.00000 -0.00004 -0.00004 -0.90154 D29 -3.02075 0.00000 0.00000 -0.00004 -0.00004 -3.02079 D30 1.13517 0.00000 0.00000 -0.00002 -0.00002 1.13514 D31 -2.90769 0.00000 0.00000 -0.00002 -0.00002 -2.90771 D32 1.25625 0.00000 0.00000 -0.00002 -0.00002 1.25622 D33 -0.87102 0.00000 0.00000 -0.00001 -0.00001 -0.87103 D34 2.59462 0.00000 0.00000 -0.00009 -0.00009 2.59453 D35 -2.59463 0.00000 0.00000 0.00009 0.00009 -2.59453 D36 -1.57637 0.00000 0.00000 -0.00008 -0.00008 -1.57645 D37 -0.48243 0.00000 0.00000 0.00010 0.00010 -0.48233 D38 0.48242 0.00000 0.00000 -0.00009 -0.00009 0.48233 D39 1.57636 0.00000 0.00000 0.00009 0.00009 1.57645 D40 -2.24064 0.00000 0.00000 -0.00023 -0.00023 -2.24088 D41 1.92749 0.00000 0.00000 -0.00025 -0.00025 1.92724 D42 -0.15812 0.00000 0.00000 -0.00023 -0.00023 -0.15835 D43 2.24064 0.00000 0.00000 0.00023 0.00023 2.24087 D44 -1.92749 0.00000 0.00000 0.00025 0.00025 -1.92724 D45 0.15811 0.00000 0.00000 0.00024 0.00024 0.15835 D46 1.26772 0.00000 0.00000 0.00003 0.00003 1.26775 D47 -0.45436 0.00000 0.00000 -0.00006 -0.00006 -0.45442 D48 -1.26757 0.00000 0.00000 -0.00018 -0.00018 -1.26776 D49 0.45442 0.00000 0.00000 -0.00001 -0.00001 0.45442 D50 -1.13884 0.00000 0.00000 0.00001 0.00001 -1.13883 D51 0.60094 0.00000 0.00000 -0.00001 -0.00001 0.60093 D52 -2.99634 0.00000 0.00000 0.00004 0.00004 -2.99630 D53 1.75997 0.00000 0.00000 -0.00004 -0.00004 1.75994 D54 -2.78344 0.00000 0.00000 -0.00005 -0.00005 -2.78349 D55 -0.09753 0.00000 0.00000 -0.00001 -0.00001 -0.09754 D56 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D57 2.90009 0.00000 0.00000 -0.00006 -0.00006 2.90003 D58 -2.90006 0.00000 0.00000 0.00004 0.00004 -2.90002 D59 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D60 1.22216 0.00000 0.00000 0.00003 0.00003 1.22219 D61 -2.95584 0.00000 0.00000 0.00003 0.00003 -2.95581 D62 -0.95866 0.00000 0.00000 0.00003 0.00003 -0.95863 D63 -0.56927 0.00000 0.00000 0.00006 0.00006 -0.56921 D64 1.53591 0.00000 0.00000 0.00006 0.00006 1.53597 D65 -2.75010 0.00000 0.00000 0.00006 0.00006 -2.75004 D66 3.01199 0.00000 0.00000 0.00002 0.00002 3.01201 D67 -1.16601 0.00000 0.00000 0.00002 0.00002 -1.16600 D68 0.83117 0.00000 0.00000 0.00002 0.00002 0.83118 D69 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D70 2.08928 0.00000 0.00000 -0.00010 -0.00010 2.08918 D71 -2.15990 0.00000 0.00000 -0.00010 -0.00010 -2.16000 D72 -2.08909 0.00000 0.00000 -0.00009 -0.00009 -2.08919 D73 0.00010 0.00000 0.00000 -0.00011 -0.00011 -0.00001 D74 2.03412 0.00000 0.00000 -0.00011 -0.00011 2.03400 D75 2.16009 0.00000 0.00000 -0.00010 -0.00010 2.15999 D76 -2.03390 0.00000 0.00000 -0.00011 -0.00011 -2.03402 D77 0.00011 0.00000 0.00000 -0.00012 -0.00012 -0.00001 D78 1.77119 0.00000 0.00000 0.00005 0.00005 1.77125 D79 -0.42037 0.00000 0.00000 0.00006 0.00006 -0.42031 D80 -2.49229 0.00000 0.00000 0.00006 0.00006 -2.49222 D81 -1.22223 0.00000 0.00000 0.00005 0.00005 -1.22219 D82 0.56914 0.00000 0.00000 0.00007 0.00007 0.56922 D83 -3.01208 0.00000 0.00000 0.00007 0.00007 -3.01201 D84 2.95576 0.00000 0.00000 0.00006 0.00006 2.95582 D85 -1.53605 0.00000 0.00000 0.00009 0.00009 -1.53596 D86 1.16591 0.00000 0.00000 0.00008 0.00008 1.16600 D87 0.95858 0.00000 0.00000 0.00006 0.00006 0.95864 D88 2.74996 0.00000 0.00000 0.00009 0.00009 2.75004 D89 -0.83126 0.00000 0.00000 0.00008 0.00008 -0.83118 D90 0.42023 0.00000 0.00000 0.00008 0.00008 0.42031 D91 -1.77132 0.00000 0.00000 0.00007 0.00007 -1.77125 D92 2.49215 0.00000 0.00000 0.00008 0.00008 2.49223 D93 1.13879 0.00000 0.00000 0.00003 0.00003 1.13882 D94 -1.76003 0.00000 0.00000 0.00008 0.00008 -1.75994 D95 -0.60091 0.00000 0.00000 -0.00003 -0.00003 -0.60094 D96 2.78346 0.00000 0.00000 0.00003 0.00003 2.78349 D97 2.99633 0.00000 0.00000 -0.00002 -0.00002 2.99630 D98 0.09751 0.00000 0.00000 0.00003 0.00003 0.09754 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000458 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-1.045380D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3929 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0773 -DE/DX = 0.0 ! ! R4 R(1,11) 2.3156 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3929 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,14) 2.3157 -DE/DX = 0.0 ! ! R8 R(3,4) 1.098 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0987 -DE/DX = 0.0 ! ! R10 R(3,6) 1.4244 -DE/DX = 0.0 ! ! R11 R(3,7) 1.4244 -DE/DX = 0.0 ! ! R12 R(5,22) 2.3504 -DE/DX = 0.0 ! ! R13 R(5,23) 2.3504 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3866 -DE/DX = 0.0 ! ! R15 R(10,15) 1.4078 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0883 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5151 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0891 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5582 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0989 -DE/DX = 0.0 ! ! R21 R(12,23) 1.0955 -DE/DX = 0.0 ! ! R22 R(13,14) 1.5151 -DE/DX = 0.0 ! ! R23 R(13,19) 1.0989 -DE/DX = 0.0 ! ! R24 R(13,22) 1.0955 -DE/DX = 0.0 ! ! R25 R(14,15) 1.3866 -DE/DX = 0.0 ! ! R26 R(14,20) 1.0891 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0883 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.9928 -DE/DX = 0.0 ! ! A2 A(2,1,8) 127.1118 -DE/DX = 0.0 ! ! A3 A(2,1,11) 106.8167 -DE/DX = 0.0 ! ! A4 A(6,1,8) 114.278 -DE/DX = 0.0 ! ! A5 A(6,1,11) 106.8864 -DE/DX = 0.0 ! ! A6 A(8,1,11) 88.4748 -DE/DX = 0.0 ! ! A7 A(1,2,7) 108.9926 -DE/DX = 0.0 ! ! A8 A(1,2,9) 127.1124 -DE/DX = 0.0 ! ! A9 A(1,2,14) 106.816 -DE/DX = 0.0 ! ! A10 A(7,2,9) 114.2783 -DE/DX = 0.0 ! ! A11 A(7,2,14) 106.8868 -DE/DX = 0.0 ! ! A12 A(9,2,14) 88.4741 -DE/DX = 0.0 ! ! A13 A(4,3,5) 110.0598 -DE/DX = 0.0 ! ! A14 A(4,3,6) 109.7872 -DE/DX = 0.0 ! ! A15 A(4,3,7) 109.7873 -DE/DX = 0.0 ! ! A16 A(5,3,6) 109.8871 -DE/DX = 0.0 ! ! A17 A(5,3,7) 109.887 -DE/DX = 0.0 ! ! A18 A(6,3,7) 107.3909 -DE/DX = 0.0 ! ! A19 A(3,5,22) 104.4928 -DE/DX = 0.0 ! ! A20 A(3,5,23) 104.4958 -DE/DX = 0.0 ! ! A21 A(22,5,23) 60.47 -DE/DX = 0.0 ! ! A22 A(1,6,3) 106.8831 -DE/DX = 0.0 ! ! A23 A(2,7,3) 106.8831 -DE/DX = 0.0 ! ! A24 A(11,10,15) 118.4538 -DE/DX = 0.0 ! ! A25 A(11,10,16) 120.286 -DE/DX = 0.0 ! ! A26 A(15,10,16) 119.7792 -DE/DX = 0.0 ! ! A27 A(1,11,10) 98.9709 -DE/DX = 0.0 ! ! A28 A(1,11,12) 93.7235 -DE/DX = 0.0 ! ! A29 A(1,11,17) 99.6518 -DE/DX = 0.0 ! ! A30 A(10,11,12) 120.2501 -DE/DX = 0.0 ! ! A31 A(10,11,17) 119.2223 -DE/DX = 0.0 ! ! A32 A(12,11,17) 115.5327 -DE/DX = 0.0 ! ! A33 A(11,12,13) 112.7307 -DE/DX = 0.0 ! ! A34 A(11,12,18) 107.6849 -DE/DX = 0.0 ! ! A35 A(11,12,23) 109.4928 -DE/DX = 0.0 ! ! A36 A(13,12,18) 109.2792 -DE/DX = 0.0 ! ! A37 A(13,12,23) 111.6645 -DE/DX = 0.0 ! ! A38 A(18,12,23) 105.6692 -DE/DX = 0.0 ! ! A39 A(12,13,14) 112.7305 -DE/DX = 0.0 ! ! A40 A(12,13,19) 109.2794 -DE/DX = 0.0 ! ! A41 A(12,13,22) 111.6649 -DE/DX = 0.0 ! ! A42 A(14,13,19) 107.686 -DE/DX = 0.0 ! ! A43 A(14,13,22) 109.4916 -DE/DX = 0.0 ! ! A44 A(19,13,22) 105.6692 -DE/DX = 0.0 ! ! A45 A(2,14,13) 93.7201 -DE/DX = 0.0 ! ! A46 A(2,14,15) 98.97 -DE/DX = 0.0 ! ! A47 A(2,14,20) 99.654 -DE/DX = 0.0 ! ! A48 A(13,14,15) 120.2513 -DE/DX = 0.0 ! ! A49 A(13,14,20) 115.5327 -DE/DX = 0.0 ! ! A50 A(15,14,20) 119.222 -DE/DX = 0.0 ! ! A51 A(10,15,14) 118.4541 -DE/DX = 0.0 ! ! A52 A(10,15,21) 119.7792 -DE/DX = 0.0 ! ! A53 A(14,15,21) 120.2858 -DE/DX = 0.0 ! ! A54 A(5,22,13) 123.5184 -DE/DX = 0.0 ! ! A55 A(5,23,12) 123.5144 -DE/DX = 0.0 ! ! D1 D(6,1,2,7) -0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 143.6783 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -115.1478 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) -143.6778 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 0.0009 -DE/DX = 0.0 ! ! D6 D(8,1,2,14) 101.1747 -DE/DX = 0.0 ! ! D7 D(11,1,2,7) 115.147 -DE/DX = 0.0 ! ! D8 D(11,1,2,9) -101.1743 -DE/DX = 0.0 ! ! D9 D(11,1,2,14) -0.0004 -DE/DX = 0.0 ! ! D10 D(2,1,6,3) 5.6585 -DE/DX = 0.0 ! ! D11 D(8,1,6,3) 154.4477 -DE/DX = 0.0 ! ! D12 D(11,1,6,3) -109.4439 -DE/DX = 0.0 ! ! D13 D(2,1,11,10) 56.5231 -DE/DX = 0.0 ! ! D14 D(2,1,11,12) -64.9009 -DE/DX = 0.0 ! ! D15 D(2,1,11,17) 178.4063 -DE/DX = 0.0 ! ! D16 D(6,1,11,10) 173.0782 -DE/DX = 0.0 ! ! D17 D(6,1,11,12) 51.6541 -DE/DX = 0.0 ! ! D18 D(6,1,11,17) -65.0387 -DE/DX = 0.0 ! ! D19 D(8,1,11,10) -71.976 -DE/DX = 0.0 ! ! D20 D(8,1,11,12) 166.5999 -DE/DX = 0.0 ! ! D21 D(8,1,11,17) 49.9071 -DE/DX = 0.0 ! ! D22 D(1,2,7,3) -5.6579 -DE/DX = 0.0 ! ! D23 D(9,2,7,3) -154.4483 -DE/DX = 0.0 ! ! D24 D(14,2,7,3) 109.4438 -DE/DX = 0.0 ! ! D25 D(1,2,14,13) 64.9024 -DE/DX = 0.0 ! ! D26 D(1,2,14,15) -56.5219 -DE/DX = 0.0 ! ! D27 D(1,2,14,20) -178.4051 -DE/DX = 0.0 ! ! D28 D(7,2,14,13) -51.6522 -DE/DX = 0.0 ! ! D29 D(7,2,14,15) -173.0765 -DE/DX = 0.0 ! ! D30 D(7,2,14,20) 65.0402 -DE/DX = 0.0 ! ! D31 D(9,2,14,13) -166.5981 -DE/DX = 0.0 ! ! D32 D(9,2,14,15) 71.9776 -DE/DX = 0.0 ! ! D33 D(9,2,14,20) -49.9057 -DE/DX = 0.0 ! ! D34 D(4,3,5,22) 148.6607 -DE/DX = 0.0 ! ! D35 D(4,3,5,23) -148.6612 -DE/DX = 0.0 ! ! D36 D(6,3,5,22) -90.3194 -DE/DX = 0.0 ! ! D37 D(6,3,5,23) -27.6412 -DE/DX = 0.0 ! ! D38 D(7,3,5,22) 27.6406 -DE/DX = 0.0 ! ! D39 D(7,3,5,23) 90.3188 -DE/DX = 0.0 ! ! D40 D(4,3,6,1) -128.3794 -DE/DX = 0.0 ! ! D41 D(5,3,6,1) 110.4368 -DE/DX = 0.0 ! ! D42 D(7,3,6,1) -9.0594 -DE/DX = 0.0 ! ! D43 D(4,3,7,2) 128.3791 -DE/DX = 0.0 ! ! D44 D(5,3,7,2) -110.4371 -DE/DX = 0.0 ! ! D45 D(6,3,7,2) 9.0591 -DE/DX = 0.0 ! ! D46 D(3,5,22,13) 72.6351 -DE/DX = 0.0 ! ! D47 D(23,5,22,13) -26.0332 -DE/DX = 0.0 ! ! D48 D(3,5,23,12) -72.6265 -DE/DX = 0.0 ! ! D49 D(22,5,23,12) 26.0366 -DE/DX = 0.0 ! ! D50 D(15,10,11,1) -65.2504 -DE/DX = 0.0 ! ! D51 D(15,10,11,12) 34.4312 -DE/DX = 0.0 ! ! D52 D(15,10,11,17) -171.6776 -DE/DX = 0.0 ! ! D53 D(16,10,11,1) 100.839 -DE/DX = 0.0 ! ! D54 D(16,10,11,12) -159.4793 -DE/DX = 0.0 ! ! D55 D(16,10,11,17) -5.5882 -DE/DX = 0.0 ! ! D56 D(11,10,15,14) 0.0005 -DE/DX = 0.0 ! ! D57 D(11,10,15,21) 166.1626 -DE/DX = 0.0 ! ! D58 D(16,10,15,14) -166.1614 -DE/DX = 0.0 ! ! D59 D(16,10,15,21) 0.0008 -DE/DX = 0.0 ! ! D60 D(1,11,12,13) 70.0246 -DE/DX = 0.0 ! ! D61 D(1,11,12,18) -169.3574 -DE/DX = 0.0 ! ! D62 D(1,11,12,23) -54.9274 -DE/DX = 0.0 ! ! D63 D(10,11,12,13) -32.6168 -DE/DX = 0.0 ! ! D64 D(10,11,12,18) 88.0012 -DE/DX = 0.0 ! ! D65 D(10,11,12,23) -157.5688 -DE/DX = 0.0 ! ! D66 D(17,11,12,13) 172.5743 -DE/DX = 0.0 ! ! D67 D(17,11,12,18) -66.8077 -DE/DX = 0.0 ! ! D68 D(17,11,12,23) 47.6223 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) 0.0047 -DE/DX = 0.0 ! ! D70 D(11,12,13,19) 119.7068 -DE/DX = 0.0 ! ! D71 D(11,12,13,22) -123.7529 -DE/DX = 0.0 ! ! D72 D(18,12,13,14) -119.6962 -DE/DX = 0.0 ! ! D73 D(18,12,13,19) 0.006 -DE/DX = 0.0 ! ! D74 D(18,12,13,22) 116.5463 -DE/DX = 0.0 ! ! D75 D(23,12,13,14) 123.7638 -DE/DX = 0.0 ! ! D76 D(23,12,13,19) -116.5341 -DE/DX = 0.0 ! ! D77 D(23,12,13,22) 0.0063 -DE/DX = 0.0 ! ! D78 D(11,12,23,5) 101.4819 -DE/DX = 0.0 ! ! D79 D(13,12,23,5) -24.0855 -DE/DX = 0.0 ! ! D80 D(18,12,23,5) -142.7975 -DE/DX = 0.0 ! ! D81 D(12,13,14,2) -70.0289 -DE/DX = 0.0 ! ! D82 D(12,13,14,15) 32.6095 -DE/DX = 0.0 ! ! D83 D(12,13,14,20) -172.5793 -DE/DX = 0.0 ! ! D84 D(19,13,14,2) 169.3524 -DE/DX = 0.0 ! ! D85 D(19,13,14,15) -88.0092 -DE/DX = 0.0 ! ! D86 D(19,13,14,20) 66.802 -DE/DX = 0.0 ! ! D87 D(22,13,14,2) 54.9224 -DE/DX = 0.0 ! ! D88 D(22,13,14,15) 157.5609 -DE/DX = 0.0 ! ! D89 D(22,13,14,20) -47.6279 -DE/DX = 0.0 ! ! D90 D(12,13,22,5) 24.0773 -DE/DX = 0.0 ! ! D91 D(14,13,22,5) -101.4891 -DE/DX = 0.0 ! ! D92 D(19,13,22,5) 142.7896 -DE/DX = 0.0 ! ! D93 D(2,14,15,10) 65.2478 -DE/DX = 0.0 ! ! D94 D(2,14,15,21) -100.842 -DE/DX = 0.0 ! ! D95 D(13,14,15,10) -34.4296 -DE/DX = 0.0 ! ! D96 D(13,14,15,21) 159.4806 -DE/DX = 0.0 ! ! D97 D(20,14,15,10) 171.6769 -DE/DX = 0.0 ! ! D98 D(20,14,15,21) 5.587 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739692 -0.694290 -0.998642 2 6 0 0.740112 0.694929 -0.997877 3 6 0 2.431580 -0.000931 0.334917 4 1 0 3.508318 -0.001136 0.119879 5 1 0 2.264149 -0.001483 1.420752 6 8 0 1.822851 -1.148347 -0.249802 7 8 0 1.823542 1.147502 -0.248528 8 1 0 0.459610 -1.343752 -1.811208 9 1 0 0.460413 1.345465 -1.809717 10 6 0 -2.118545 -0.702905 -0.657538 11 6 0 -1.176440 -1.364248 0.115595 12 6 0 -0.729568 -0.779670 1.440044 13 6 0 -0.729075 0.778507 1.440896 14 6 0 -1.175684 1.364809 0.117121 15 6 0 -2.118157 0.704849 -0.656746 16 1 0 -2.684257 -1.242837 -1.414399 17 1 0 -1.074474 -2.444395 0.020945 18 1 0 -1.419129 -1.142697 2.214814 19 1 0 -1.418324 1.141125 2.216134 20 1 0 -1.073122 2.445005 0.023671 21 1 0 -2.683582 1.245944 -1.412991 22 1 0 0.254002 1.182501 1.706546 23 1 0 0.253226 -1.184571 1.705360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389219 0.000000 3 C 2.263098 2.263101 0.000000 4 H 3.065426 3.065428 1.098001 0.000000 5 H 2.942349 2.942353 1.098667 1.800063 0.000000 6 O 1.392898 2.264864 1.424434 2.072089 2.073835 7 O 2.264861 1.392898 1.424436 2.072092 2.073836 8 H 1.077271 2.212784 3.209002 3.850498 3.937463 9 H 2.212790 1.077271 3.209009 3.850507 3.937469 10 C 2.878532 3.200264 4.709710 5.723498 4.900947 11 C 2.315584 3.025426 3.863230 4.879041 3.924056 12 C 2.848369 3.205910 3.438109 4.506509 3.093265 13 C 3.205893 2.848351 3.438088 4.506487 3.093247 14 C 3.025472 2.315650 3.863293 4.879107 3.924112 15 C 3.200279 2.878571 4.709737 5.723528 4.900970 16 H 3.492447 3.956606 5.547452 6.499524 5.836588 17 H 2.719123 3.766441 4.285033 5.194351 4.367343 18 H 3.897163 4.284924 4.434591 5.474636 3.936933 19 H 4.284923 3.897153 4.434527 5.474563 3.936850 20 H 3.766509 2.719217 4.285139 5.194464 4.367438 21 H 3.956640 3.492509 5.547500 6.499578 5.836626 22 H 3.328104 2.790686 2.832617 3.809078 2.350358 23 H 2.790816 3.328223 2.832727 3.809184 2.350427 6 7 8 9 10 6 O 0.000000 7 O 2.295850 0.000000 8 H 2.081971 3.241702 0.000000 9 H 3.241709 2.081975 2.689218 0.000000 10 C 3.987389 4.373939 2.896294 3.489177 0.000000 11 C 3.029171 3.929550 2.527776 3.705220 1.386604 12 C 3.083237 3.617131 3.507560 4.061182 2.516942 13 C 3.617119 3.083206 4.061174 3.507535 2.920382 14 C 3.929606 3.029237 3.705259 2.527823 2.400942 15 C 4.373956 3.987427 3.489188 2.896334 1.407755 16 H 4.656097 5.233854 3.170416 4.092008 1.088299 17 H 3.185520 4.623077 2.630896 4.479983 2.140844 18 H 4.072444 4.672043 4.447352 5.091216 2.988814 19 H 4.672017 4.072382 5.091242 4.447345 3.485506 20 H 4.623162 3.185635 4.480037 2.630974 3.386191 21 H 5.233888 4.656160 4.092036 3.170488 2.165176 22 H 3.423658 2.507388 4.335761 3.526083 3.843517 23 H 2.507528 3.423760 3.526214 4.335870 3.382394 11 12 13 14 15 11 C 0.000000 12 C 1.515120 0.000000 13 C 2.558897 1.558177 0.000000 14 C 2.729057 2.558893 1.515120 0.000000 15 C 2.400938 2.920360 2.516958 1.386605 0.000000 16 H 2.151542 3.490440 4.007652 3.379521 2.165176 17 H 1.089070 2.214523 3.538736 3.811762 3.386190 18 H 2.124783 1.098887 2.183151 3.278287 3.485388 19 H 3.278363 2.183153 1.098887 2.124797 2.988903 20 H 3.811762 3.538738 2.214523 1.089071 2.140842 21 H 3.379519 4.007628 3.490453 2.151541 1.088299 22 H 3.326141 2.211006 1.095546 2.145579 3.382371 23 H 2.145596 1.095547 2.211002 3.326203 3.843555 16 17 18 19 20 16 H 0.000000 17 H 2.468878 0.000000 18 H 3.844706 2.574153 0.000000 19 H 4.524006 4.218180 2.283823 0.000000 20 H 4.273637 4.889401 4.218108 2.574133 0.000000 21 H 2.488781 4.273640 4.523872 3.844790 2.468871 22 H 4.925030 4.214317 2.909338 1.748733 2.487417 23 H 4.285452 2.487408 1.748733 2.909267 4.214392 21 22 23 21 H 0.000000 22 H 4.285432 0.000000 23 H 4.925074 2.367072 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 0.758508 -0.694641 -0.970948 2 6 0 0.758505 0.694579 -0.971003 3 6 0 2.404151 0.000022 0.418625 4 1 0 3.487542 0.000019 0.240108 5 1 0 2.200110 0.000060 1.498179 6 8 0 1.815864 -1.147925 -0.185649 7 8 0 1.815855 1.147925 -0.185731 8 1 0 0.506239 -1.344669 -1.792128 9 1 0 0.506223 1.344550 -1.792225 10 6 0 -2.109624 -0.703928 -0.726654 11 6 0 -1.194004 -1.364526 0.078281 12 6 0 -0.792326 -0.779030 1.416728 13 6 0 -0.792307 0.779147 1.416660 14 6 0 -1.194079 1.364531 0.078193 15 6 0 -2.109665 0.703827 -0.726695 16 1 0 -2.649274 -1.244479 -1.501881 17 1 0 -1.088588 -2.444698 -0.012219 18 1 0 -1.507580 -1.141810 2.167964 19 1 0 -1.507472 1.142013 2.167938 20 1 0 -1.088725 2.444703 -0.012385 21 1 0 -2.649357 1.244302 -1.501945 22 1 0 0.181113 1.183598 1.715148 23 1 0 0.181053 -1.183474 1.715358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100709 1.0127405 0.9486783 ********************************************************************** 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 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09209 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39834 1.42707 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16022 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923716 0.490224 -0.058175 0.003982 0.004887 0.230646 2 C 0.490224 4.923717 -0.058175 0.003982 0.004887 -0.039175 3 C -0.058175 -0.058175 4.669060 0.366221 0.360625 0.255655 4 H 0.003982 0.003982 0.366221 0.618317 -0.072754 -0.035475 5 H 0.004887 0.004887 0.360625 -0.072754 0.665520 -0.050938 6 O 0.230646 -0.039175 0.255655 -0.035475 -0.050938 8.190569 7 O -0.039175 0.230646 0.255653 -0.035474 -0.050938 -0.042485 8 H 0.381030 -0.042178 0.005649 0.000081 -0.000394 -0.036733 9 H -0.042179 0.381029 0.005649 0.000081 -0.000394 0.002500 10 C -0.016898 -0.022836 -0.000126 0.000006 -0.000062 0.000580 11 C 0.109660 -0.006324 0.000261 -0.000074 0.000714 -0.010797 12 C -0.004122 -0.014421 -0.000447 0.000065 0.000522 -0.004497 13 C -0.014420 -0.004118 -0.000448 0.000065 0.000523 0.000320 14 C -0.006324 0.109655 0.000261 -0.000074 0.000714 -0.000388 15 C -0.022833 -0.016892 -0.000126 0.000006 -0.000062 0.000474 16 H 0.000631 -0.000074 0.000000 0.000000 0.000000 -0.000014 17 H -0.008903 0.001100 -0.000038 0.000000 0.000009 0.000524 18 H 0.002064 0.000341 -0.000014 -0.000002 0.000088 0.000029 19 H 0.000341 0.002064 -0.000014 -0.000002 0.000088 -0.000028 20 H 0.001099 -0.008901 -0.000038 0.000000 0.000009 -0.000011 21 H -0.000074 0.000631 0.000000 0.000000 0.000000 0.000001 22 H 0.000553 -0.010510 -0.000292 0.000259 -0.001804 0.000124 23 H -0.010506 0.000553 -0.000292 0.000259 -0.001803 0.013078 7 8 9 10 11 12 1 C -0.039175 0.381030 -0.042179 -0.016898 0.109660 -0.004122 2 C 0.230646 -0.042178 0.381029 -0.022836 -0.006324 -0.014421 3 C 0.255653 0.005649 0.005649 -0.000126 0.000261 -0.000447 4 H -0.035474 0.000081 0.000081 0.000006 -0.000074 0.000065 5 H -0.050938 -0.000394 -0.000394 -0.000062 0.000714 0.000522 6 O -0.042485 -0.036733 0.002500 0.000580 -0.010797 -0.004497 7 O 8.190565 0.002500 -0.036732 0.000474 -0.000389 0.000321 8 H 0.002500 0.540701 -0.000191 -0.004214 -0.018628 0.000461 9 H -0.036732 -0.000191 0.540697 0.002106 0.001041 0.000286 10 C 0.000474 -0.004214 0.002106 4.906242 0.553414 -0.023518 11 C -0.000389 -0.018628 0.001041 0.553414 4.999274 0.374476 12 C 0.000321 0.000461 0.000286 -0.023518 0.374476 5.060581 13 C -0.004500 0.000286 0.000461 -0.031231 -0.033022 0.333679 14 C -0.010796 0.001041 -0.018625 -0.043943 -0.022710 -0.033025 15 C 0.000580 0.002106 -0.004214 0.509928 -0.043944 -0.031230 16 H 0.000001 0.000298 0.000020 0.367131 -0.052127 0.005698 17 H -0.000011 -0.000380 -0.000034 -0.042416 0.361914 -0.051200 18 H -0.000028 -0.000059 0.000003 -0.005864 -0.039436 0.375820 19 H 0.000029 0.000003 -0.000059 0.001688 0.002384 -0.034061 20 H 0.000523 -0.000034 -0.000380 0.007379 0.000137 0.005215 21 H -0.000014 0.000020 0.000298 -0.051751 0.006077 -0.000156 22 H 0.013083 -0.000050 0.000522 0.001074 0.001388 -0.027674 23 H 0.000124 0.000522 -0.000050 0.003493 -0.033814 0.352748 13 14 15 16 17 18 1 C -0.014420 -0.006324 -0.022833 0.000631 -0.008903 0.002064 2 C -0.004118 0.109655 -0.016892 -0.000074 0.001100 0.000341 3 C -0.000448 0.000261 -0.000126 0.000000 -0.000038 -0.000014 4 H 0.000065 -0.000074 0.000006 0.000000 0.000000 -0.000002 5 H 0.000523 0.000714 -0.000062 0.000000 0.000009 0.000088 6 O 0.000320 -0.000388 0.000474 -0.000014 0.000524 0.000029 7 O -0.004500 -0.010796 0.000580 0.000001 -0.000011 -0.000028 8 H 0.000286 0.001041 0.002106 0.000298 -0.000380 -0.000059 9 H 0.000461 -0.018625 -0.004214 0.000020 -0.000034 0.000003 10 C -0.031231 -0.043943 0.509928 0.367131 -0.042416 -0.005864 11 C -0.033022 -0.022710 -0.043944 -0.052127 0.361914 -0.039436 12 C 0.333679 -0.033025 -0.031230 0.005698 -0.051200 0.375820 13 C 5.060588 0.374477 -0.023519 -0.000156 0.005215 -0.034060 14 C 0.374477 4.999261 0.553424 0.006077 0.000137 0.002384 15 C -0.023519 0.553424 4.906221 -0.051751 0.007379 0.001688 16 H -0.000156 0.006077 -0.051751 0.624219 -0.007995 -0.000050 17 H 0.005215 0.000137 0.007379 -0.007995 0.613633 -0.000656 18 H -0.034060 0.002384 0.001688 -0.000050 -0.000656 0.602095 19 H 0.375819 -0.039433 -0.005862 -0.000001 -0.000112 -0.012447 20 H -0.051200 0.361913 -0.042416 -0.000145 -0.000004 -0.000112 21 H 0.005698 -0.052127 0.367130 -0.007408 -0.000145 -0.000001 22 H 0.352745 -0.033817 0.003493 0.000017 -0.000156 0.004405 23 H -0.027675 0.001389 0.001074 -0.000199 -0.000666 -0.042568 19 20 21 22 23 1 C 0.000341 0.001099 -0.000074 0.000553 -0.010506 2 C 0.002064 -0.008901 0.000631 -0.010510 0.000553 3 C -0.000014 -0.000038 0.000000 -0.000292 -0.000292 4 H -0.000002 0.000000 0.000000 0.000259 0.000259 5 H 0.000088 0.000009 0.000000 -0.001804 -0.001803 6 O -0.000028 -0.000011 0.000001 0.000124 0.013078 7 O 0.000029 0.000523 -0.000014 0.013083 0.000124 8 H 0.000003 -0.000034 0.000020 -0.000050 0.000522 9 H -0.000059 -0.000380 0.000298 0.000522 -0.000050 10 C 0.001688 0.007379 -0.051751 0.001074 0.003493 11 C 0.002384 0.000137 0.006077 0.001388 -0.033814 12 C -0.034061 0.005215 -0.000156 -0.027674 0.352748 13 C 0.375819 -0.051200 0.005698 0.352745 -0.027675 14 C -0.039433 0.361913 -0.052127 -0.033817 0.001389 15 C -0.005862 -0.042416 0.367130 0.003493 0.001074 16 H -0.000001 -0.000145 -0.007408 0.000017 -0.000199 17 H -0.000112 -0.000004 -0.000145 -0.000156 -0.000666 18 H -0.012447 -0.000112 -0.000001 0.004405 -0.042568 19 H 0.602096 -0.000657 -0.000050 -0.042569 0.004405 20 H -0.000657 0.613634 -0.007995 -0.000665 -0.000156 21 H -0.000050 -0.007995 0.624220 -0.000199 0.000017 22 H -0.042569 -0.000665 -0.000199 0.605945 -0.012411 23 H 0.004405 -0.000156 0.000017 -0.012411 0.605942 Mulliken charges: 1 1 C 0.074774 2 C 0.074775 3 C 0.199152 4 H 0.150529 5 H 0.140560 6 O -0.473958 7 O -0.473957 8 H 0.168164 9 H 0.168163 10 C -0.110654 11 C -0.149473 12 C -0.285522 13 C -0.285527 14 C -0.149469 15 C -0.110654 16 H 0.115826 17 H 0.122805 18 H 0.146379 19 H 0.146376 20 H 0.122803 21 H 0.115827 22 H 0.146542 23 H 0.146537 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242938 2 C 0.242938 3 C 0.490242 6 O -0.473958 7 O -0.473957 10 C 0.005173 11 C -0.026668 12 C 0.007394 13 C 0.007391 14 C -0.026666 15 C 0.005172 Electronic spatial extent (au): = 1462.8793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2912 Y= 0.0000 Z= -0.2505 Tot= 0.3841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0613 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= 2.5920 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5891 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= 2.5920 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3330 YYY= -0.0005 ZZZ= -4.5893 XYY= -4.5858 XXY= 0.0005 XXZ= 2.3228 XZZ= 4.2931 YZZ= 0.0001 YYZ= -4.6297 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3535 YYYY= -454.0212 ZZZZ= -400.8062 XXXY= 0.0006 XXXZ= 25.2437 YYYX= -0.0007 YYYZ= 0.0005 ZZZX= -1.4210 ZZZY= -0.0008 XXYY= -270.3073 XXZZ= -230.4600 YYZZ= -137.0168 XXYZ= 0.0007 YYXZ= 2.4751 ZZXY= -0.0002 N-N= 6.505332269597D+02 E-N=-2.466035004443D+03 KE= 4.958567200422D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RB3LYP|6-31G(d)|C9H12O2|MDE14|08-De c-2016|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity inte gral=grid=ultrafine||Title Card Required||0,1|C,0.7396923459,-0.694289 7237,-0.9986421158|C,0.7401121731,0.6949291808,-0.9978769237|C,2.43157 98874,-0.0009308022,0.3349172359|H,3.508317542,-0.0011364907,0.1198790 4|H,2.2641487109,-0.0014828718,1.4207517762|O,1.8228514741,-1.14834733 02,-0.2498020364|O,1.8235418121,1.147502118,-0.2485284057|H,0.45960968 43,-1.3437524904,-1.8112084505|H,0.4604125031,1.3454652903,-1.80971654 56|C,-2.1185445421,-0.7029051585,-0.6575380798|C,-1.1764399099,-1.3642 47783,0.1155951324|C,-0.7295681609,-0.7796699033,1.4400438526|C,-0.729 0746833,0.7785067096,1.4408955141|C,-1.1756841526,1.364808932,0.117121 2626|C,-2.1181568032,0.7048491055,-0.6567461601|H,-2.684257091,-1.2428 36684,-1.4143987412|H,-1.0744740592,-2.4443952706,0.0209454885|H,-1.41 91287767,-1.1426970535,2.2148144502|H,-1.4183239684,1.1411254066,2.216 1339875|H,-1.0731223358,2.4450045752,0.0236706428|H,-2.6835818818,1.24 59435741,-1.4129907266|H,0.2540019721,1.1825005274,1.7065457009|H,0.25 32262599,-1.1845708577,1.7053601015||Version=EM64W-G09RevD.01|State=1- A|HF=-500.488669|RMSD=9.953e-009|RMSF=1.217e-006|Dipole=0.1111849,0.00 00216,-0.1023634|Quadrupole=-1.0470135,-1.3272467,2.3742602,-0.0012817 ,2.0473768,-0.0026567|PG=C01 [X(C9H12O2)]||@ NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 33 minutes 54.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 15:48:54 2016. 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=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\exo_b3lyp_tsberny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7396923459,-0.6942897237,-0.9986421158 C,0,0.7401121731,0.6949291808,-0.9978769237 C,0,2.4315798874,-0.0009308022,0.3349172359 H,0,3.508317542,-0.0011364907,0.11987904 H,0,2.2641487109,-0.0014828718,1.4207517762 O,0,1.8228514741,-1.1483473302,-0.2498020364 O,0,1.8235418121,1.147502118,-0.2485284057 H,0,0.4596096843,-1.3437524904,-1.8112084505 H,0,0.4604125031,1.3454652903,-1.8097165456 C,0,-2.1185445421,-0.7029051585,-0.6575380798 C,0,-1.1764399099,-1.364247783,0.1155951324 C,0,-0.7295681609,-0.7796699033,1.4400438526 C,0,-0.7290746833,0.7785067096,1.4408955141 C,0,-1.1756841526,1.364808932,0.1171212626 C,0,-2.1181568032,0.7048491055,-0.6567461601 H,0,-2.684257091,-1.242836684,-1.4143987412 H,0,-1.0744740592,-2.4443952706,0.0209454885 H,0,-1.4191287767,-1.1426970535,2.2148144502 H,0,-1.4183239684,1.1411254066,2.2161339875 H,0,-1.0731223358,2.4450045752,0.0236706428 H,0,-2.6835818818,1.2459435741,-1.4129907266 H,0,0.2540019721,1.1825005274,1.7065457009 H,0,0.2532262599,-1.1845708577,1.7053601015 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3929 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0773 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.3156 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3929 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0773 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.3157 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.098 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0987 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.4244 calculate D2E/DX2 analytically ! ! R11 R(3,7) 1.4244 calculate D2E/DX2 analytically ! ! R12 R(5,22) 2.3504 calculate D2E/DX2 analytically ! ! R13 R(5,23) 2.3504 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3866 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.4078 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.5151 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0891 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0989 calculate D2E/DX2 analytically ! ! R21 R(12,23) 1.0955 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.5151 calculate D2E/DX2 analytically ! ! R23 R(13,19) 1.0989 calculate D2E/DX2 analytically ! ! R24 R(13,22) 1.0955 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.3866 calculate D2E/DX2 analytically ! ! R26 R(14,20) 1.0891 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0883 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 108.9928 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 127.1118 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 106.8167 calculate D2E/DX2 analytically ! ! A4 A(6,1,8) 114.278 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 106.8864 calculate D2E/DX2 analytically ! ! A6 A(8,1,11) 88.4748 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 108.9926 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 127.1124 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 106.816 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 114.2783 calculate D2E/DX2 analytically ! ! A11 A(7,2,14) 106.8868 calculate D2E/DX2 analytically ! ! A12 A(9,2,14) 88.4741 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 110.0598 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 109.7872 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 109.7873 calculate D2E/DX2 analytically ! ! A16 A(5,3,6) 109.8871 calculate D2E/DX2 analytically ! ! A17 A(5,3,7) 109.887 calculate D2E/DX2 analytically ! ! A18 A(6,3,7) 107.3909 calculate D2E/DX2 analytically ! ! A19 A(3,5,22) 104.4928 calculate D2E/DX2 analytically ! ! A20 A(3,5,23) 104.4958 calculate D2E/DX2 analytically ! ! A21 A(22,5,23) 60.47 calculate D2E/DX2 analytically ! ! A22 A(1,6,3) 106.8831 calculate D2E/DX2 analytically ! ! A23 A(2,7,3) 106.8831 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 118.4538 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 120.286 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 119.7792 calculate D2E/DX2 analytically ! ! A27 A(1,11,10) 98.9709 calculate D2E/DX2 analytically ! ! A28 A(1,11,12) 93.7235 calculate D2E/DX2 analytically ! ! A29 A(1,11,17) 99.6518 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 120.2501 calculate D2E/DX2 analytically ! ! A31 A(10,11,17) 119.2223 calculate D2E/DX2 analytically ! ! A32 A(12,11,17) 115.5327 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 112.7307 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 107.6849 calculate D2E/DX2 analytically ! ! A35 A(11,12,23) 109.4928 calculate D2E/DX2 analytically ! ! A36 A(13,12,18) 109.2792 calculate D2E/DX2 analytically ! ! A37 A(13,12,23) 111.6645 calculate D2E/DX2 analytically ! ! A38 A(18,12,23) 105.6692 calculate D2E/DX2 analytically ! ! A39 A(12,13,14) 112.7305 calculate D2E/DX2 analytically ! ! A40 A(12,13,19) 109.2794 calculate D2E/DX2 analytically ! ! A41 A(12,13,22) 111.6649 calculate D2E/DX2 analytically ! ! A42 A(14,13,19) 107.686 calculate D2E/DX2 analytically ! ! A43 A(14,13,22) 109.4916 calculate D2E/DX2 analytically ! ! A44 A(19,13,22) 105.6692 calculate D2E/DX2 analytically ! ! A45 A(2,14,13) 93.7201 calculate D2E/DX2 analytically ! ! A46 A(2,14,15) 98.97 calculate D2E/DX2 analytically ! ! A47 A(2,14,20) 99.654 calculate D2E/DX2 analytically ! ! A48 A(13,14,15) 120.2513 calculate D2E/DX2 analytically ! ! A49 A(13,14,20) 115.5327 calculate D2E/DX2 analytically ! ! A50 A(15,14,20) 119.222 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 118.4541 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 119.7792 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 120.2858 calculate D2E/DX2 analytically ! ! A54 A(5,22,13) 123.5184 calculate D2E/DX2 analytically ! ! A55 A(5,23,12) 123.5144 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,7) -0.0004 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 143.6783 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -115.1478 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,7) -143.6778 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 0.0009 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,14) 101.1747 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,7) 115.147 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,9) -101.1743 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,14) -0.0004 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,3) 5.6585 calculate D2E/DX2 analytically ! ! D11 D(8,1,6,3) 154.4477 calculate D2E/DX2 analytically ! ! D12 D(11,1,6,3) -109.4439 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,10) 56.5231 calculate D2E/DX2 analytically ! ! D14 D(2,1,11,12) -64.9009 calculate D2E/DX2 analytically ! ! D15 D(2,1,11,17) 178.4063 calculate D2E/DX2 analytically ! ! D16 D(6,1,11,10) 173.0782 calculate D2E/DX2 analytically ! ! D17 D(6,1,11,12) 51.6541 calculate D2E/DX2 analytically ! ! D18 D(6,1,11,17) -65.0387 calculate D2E/DX2 analytically ! ! D19 D(8,1,11,10) -71.976 calculate D2E/DX2 analytically ! ! D20 D(8,1,11,12) 166.5999 calculate D2E/DX2 analytically ! ! D21 D(8,1,11,17) 49.9071 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,3) -5.6579 calculate D2E/DX2 analytically ! ! D23 D(9,2,7,3) -154.4483 calculate D2E/DX2 analytically ! ! D24 D(14,2,7,3) 109.4438 calculate D2E/DX2 analytically ! ! D25 D(1,2,14,13) 64.9024 calculate D2E/DX2 analytically ! ! D26 D(1,2,14,15) -56.5219 calculate D2E/DX2 analytically ! ! D27 D(1,2,14,20) -178.4051 calculate D2E/DX2 analytically ! ! D28 D(7,2,14,13) -51.6522 calculate D2E/DX2 analytically ! ! D29 D(7,2,14,15) -173.0765 calculate D2E/DX2 analytically ! ! D30 D(7,2,14,20) 65.0402 calculate D2E/DX2 analytically ! ! D31 D(9,2,14,13) -166.5981 calculate D2E/DX2 analytically ! ! D32 D(9,2,14,15) 71.9776 calculate D2E/DX2 analytically ! ! D33 D(9,2,14,20) -49.9057 calculate D2E/DX2 analytically ! ! D34 D(4,3,5,22) 148.6607 calculate D2E/DX2 analytically ! ! D35 D(4,3,5,23) -148.6612 calculate D2E/DX2 analytically ! ! D36 D(6,3,5,22) -90.3194 calculate D2E/DX2 analytically ! ! D37 D(6,3,5,23) -27.6412 calculate D2E/DX2 analytically ! ! D38 D(7,3,5,22) 27.6406 calculate D2E/DX2 analytically ! ! D39 D(7,3,5,23) 90.3188 calculate D2E/DX2 analytically ! ! D40 D(4,3,6,1) -128.3794 calculate D2E/DX2 analytically ! ! D41 D(5,3,6,1) 110.4368 calculate D2E/DX2 analytically ! ! D42 D(7,3,6,1) -9.0594 calculate D2E/DX2 analytically ! ! D43 D(4,3,7,2) 128.3791 calculate D2E/DX2 analytically ! ! D44 D(5,3,7,2) -110.4371 calculate D2E/DX2 analytically ! ! D45 D(6,3,7,2) 9.0591 calculate D2E/DX2 analytically ! ! D46 D(3,5,22,13) 72.6351 calculate D2E/DX2 analytically ! ! D47 D(23,5,22,13) -26.0332 calculate D2E/DX2 analytically ! ! D48 D(3,5,23,12) -72.6265 calculate D2E/DX2 analytically ! ! D49 D(22,5,23,12) 26.0366 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,1) -65.2504 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,12) 34.4312 calculate D2E/DX2 analytically ! ! D52 D(15,10,11,17) -171.6776 calculate D2E/DX2 analytically ! ! D53 D(16,10,11,1) 100.839 calculate D2E/DX2 analytically ! ! D54 D(16,10,11,12) -159.4793 calculate D2E/DX2 analytically ! ! D55 D(16,10,11,17) -5.5882 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,14) 0.0005 calculate D2E/DX2 analytically ! ! D57 D(11,10,15,21) 166.1626 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,14) -166.1614 calculate D2E/DX2 analytically ! ! D59 D(16,10,15,21) 0.0008 calculate D2E/DX2 analytically ! ! D60 D(1,11,12,13) 70.0246 calculate D2E/DX2 analytically ! ! D61 D(1,11,12,18) -169.3574 calculate D2E/DX2 analytically ! ! D62 D(1,11,12,23) -54.9274 calculate D2E/DX2 analytically ! ! D63 D(10,11,12,13) -32.6168 calculate D2E/DX2 analytically ! ! D64 D(10,11,12,18) 88.0012 calculate D2E/DX2 analytically ! ! D65 D(10,11,12,23) -157.5688 calculate D2E/DX2 analytically ! ! D66 D(17,11,12,13) 172.5743 calculate D2E/DX2 analytically ! ! D67 D(17,11,12,18) -66.8077 calculate D2E/DX2 analytically ! ! D68 D(17,11,12,23) 47.6223 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) 0.0047 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,19) 119.7068 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,22) -123.7529 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,14) -119.6962 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,19) 0.006 calculate D2E/DX2 analytically ! ! D74 D(18,12,13,22) 116.5463 calculate D2E/DX2 analytically ! ! D75 D(23,12,13,14) 123.7638 calculate D2E/DX2 analytically ! ! D76 D(23,12,13,19) -116.5341 calculate D2E/DX2 analytically ! ! D77 D(23,12,13,22) 0.0063 calculate D2E/DX2 analytically ! ! D78 D(11,12,23,5) 101.4819 calculate D2E/DX2 analytically ! ! D79 D(13,12,23,5) -24.0855 calculate D2E/DX2 analytically ! ! D80 D(18,12,23,5) -142.7975 calculate D2E/DX2 analytically ! ! D81 D(12,13,14,2) -70.0289 calculate D2E/DX2 analytically ! ! D82 D(12,13,14,15) 32.6095 calculate D2E/DX2 analytically ! ! D83 D(12,13,14,20) -172.5793 calculate D2E/DX2 analytically ! ! D84 D(19,13,14,2) 169.3524 calculate D2E/DX2 analytically ! ! D85 D(19,13,14,15) -88.0092 calculate D2E/DX2 analytically ! ! D86 D(19,13,14,20) 66.802 calculate D2E/DX2 analytically ! ! D87 D(22,13,14,2) 54.9224 calculate D2E/DX2 analytically ! ! D88 D(22,13,14,15) 157.5609 calculate D2E/DX2 analytically ! ! D89 D(22,13,14,20) -47.6279 calculate D2E/DX2 analytically ! ! D90 D(12,13,22,5) 24.0773 calculate D2E/DX2 analytically ! ! D91 D(14,13,22,5) -101.4891 calculate D2E/DX2 analytically ! ! D92 D(19,13,22,5) 142.7896 calculate D2E/DX2 analytically ! ! D93 D(2,14,15,10) 65.2478 calculate D2E/DX2 analytically ! ! D94 D(2,14,15,21) -100.842 calculate D2E/DX2 analytically ! ! D95 D(13,14,15,10) -34.4296 calculate D2E/DX2 analytically ! ! D96 D(13,14,15,21) 159.4806 calculate D2E/DX2 analytically ! ! D97 D(20,14,15,10) 171.6769 calculate D2E/DX2 analytically ! ! D98 D(20,14,15,21) 5.587 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 0.739692 -0.694290 -0.998642 2 6 0 0.740112 0.694929 -0.997877 3 6 0 2.431580 -0.000931 0.334917 4 1 0 3.508318 -0.001136 0.119879 5 1 0 2.264149 -0.001483 1.420752 6 8 0 1.822851 -1.148347 -0.249802 7 8 0 1.823542 1.147502 -0.248528 8 1 0 0.459610 -1.343752 -1.811208 9 1 0 0.460413 1.345465 -1.809717 10 6 0 -2.118545 -0.702905 -0.657538 11 6 0 -1.176440 -1.364248 0.115595 12 6 0 -0.729568 -0.779670 1.440044 13 6 0 -0.729075 0.778507 1.440896 14 6 0 -1.175684 1.364809 0.117121 15 6 0 -2.118157 0.704849 -0.656746 16 1 0 -2.684257 -1.242837 -1.414399 17 1 0 -1.074474 -2.444395 0.020945 18 1 0 -1.419129 -1.142697 2.214814 19 1 0 -1.418324 1.141125 2.216134 20 1 0 -1.073122 2.445005 0.023671 21 1 0 -2.683582 1.245944 -1.412991 22 1 0 0.254002 1.182501 1.706546 23 1 0 0.253226 -1.184571 1.705360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389219 0.000000 3 C 2.263098 2.263101 0.000000 4 H 3.065426 3.065428 1.098001 0.000000 5 H 2.942349 2.942353 1.098667 1.800063 0.000000 6 O 1.392898 2.264864 1.424434 2.072089 2.073835 7 O 2.264861 1.392898 1.424436 2.072092 2.073836 8 H 1.077271 2.212784 3.209002 3.850498 3.937463 9 H 2.212790 1.077271 3.209009 3.850507 3.937469 10 C 2.878532 3.200264 4.709710 5.723498 4.900947 11 C 2.315584 3.025426 3.863230 4.879041 3.924056 12 C 2.848369 3.205910 3.438109 4.506509 3.093265 13 C 3.205893 2.848351 3.438088 4.506487 3.093247 14 C 3.025472 2.315650 3.863293 4.879107 3.924112 15 C 3.200279 2.878571 4.709737 5.723528 4.900970 16 H 3.492447 3.956606 5.547452 6.499524 5.836588 17 H 2.719123 3.766441 4.285033 5.194351 4.367343 18 H 3.897163 4.284924 4.434591 5.474636 3.936933 19 H 4.284923 3.897153 4.434527 5.474563 3.936850 20 H 3.766509 2.719217 4.285139 5.194464 4.367438 21 H 3.956640 3.492509 5.547500 6.499578 5.836626 22 H 3.328104 2.790686 2.832617 3.809078 2.350358 23 H 2.790816 3.328223 2.832727 3.809184 2.350427 6 7 8 9 10 6 O 0.000000 7 O 2.295850 0.000000 8 H 2.081971 3.241702 0.000000 9 H 3.241709 2.081975 2.689218 0.000000 10 C 3.987389 4.373939 2.896294 3.489177 0.000000 11 C 3.029171 3.929550 2.527776 3.705220 1.386604 12 C 3.083237 3.617131 3.507560 4.061182 2.516942 13 C 3.617119 3.083206 4.061174 3.507535 2.920382 14 C 3.929606 3.029237 3.705259 2.527823 2.400942 15 C 4.373956 3.987427 3.489188 2.896334 1.407755 16 H 4.656097 5.233854 3.170416 4.092008 1.088299 17 H 3.185520 4.623077 2.630896 4.479983 2.140844 18 H 4.072444 4.672043 4.447352 5.091216 2.988814 19 H 4.672017 4.072382 5.091242 4.447345 3.485506 20 H 4.623162 3.185635 4.480037 2.630974 3.386191 21 H 5.233888 4.656160 4.092036 3.170488 2.165176 22 H 3.423658 2.507388 4.335761 3.526083 3.843517 23 H 2.507528 3.423760 3.526214 4.335870 3.382394 11 12 13 14 15 11 C 0.000000 12 C 1.515120 0.000000 13 C 2.558897 1.558177 0.000000 14 C 2.729057 2.558893 1.515120 0.000000 15 C 2.400938 2.920360 2.516958 1.386605 0.000000 16 H 2.151542 3.490440 4.007652 3.379521 2.165176 17 H 1.089070 2.214523 3.538736 3.811762 3.386190 18 H 2.124783 1.098887 2.183151 3.278287 3.485388 19 H 3.278363 2.183153 1.098887 2.124797 2.988903 20 H 3.811762 3.538738 2.214523 1.089071 2.140842 21 H 3.379519 4.007628 3.490453 2.151541 1.088299 22 H 3.326141 2.211006 1.095546 2.145579 3.382371 23 H 2.145596 1.095547 2.211002 3.326203 3.843555 16 17 18 19 20 16 H 0.000000 17 H 2.468878 0.000000 18 H 3.844706 2.574153 0.000000 19 H 4.524006 4.218180 2.283823 0.000000 20 H 4.273637 4.889401 4.218108 2.574133 0.000000 21 H 2.488781 4.273640 4.523872 3.844790 2.468871 22 H 4.925030 4.214317 2.909338 1.748733 2.487417 23 H 4.285452 2.487408 1.748733 2.909267 4.214392 21 22 23 21 H 0.000000 22 H 4.285432 0.000000 23 H 4.925074 2.367072 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 0.758508 -0.694641 -0.970948 2 6 0 0.758505 0.694579 -0.971003 3 6 0 2.404151 0.000022 0.418625 4 1 0 3.487542 0.000019 0.240108 5 1 0 2.200110 0.000060 1.498179 6 8 0 1.815864 -1.147925 -0.185649 7 8 0 1.815855 1.147925 -0.185731 8 1 0 0.506239 -1.344669 -1.792128 9 1 0 0.506223 1.344550 -1.792225 10 6 0 -2.109624 -0.703928 -0.726654 11 6 0 -1.194004 -1.364526 0.078281 12 6 0 -0.792326 -0.779030 1.416728 13 6 0 -0.792307 0.779147 1.416660 14 6 0 -1.194079 1.364531 0.078193 15 6 0 -2.109665 0.703827 -0.726695 16 1 0 -2.649274 -1.244479 -1.501881 17 1 0 -1.088588 -2.444698 -0.012219 18 1 0 -1.507580 -1.141810 2.167964 19 1 0 -1.507472 1.142013 2.167938 20 1 0 -1.088725 2.444703 -0.012385 21 1 0 -2.649357 1.244302 -1.501945 22 1 0 0.181113 1.183598 1.715148 23 1 0 0.181053 -1.183474 1.715358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100709 1.0127405 0.9486783 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 650.5332269597 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\exo_b3lyp_tsberny.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) = -500.488668996 A.U. after 2 cycles NFock= 2 Conv=0.76D-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 8.74D+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 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.38D-13 1.19D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.02D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 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 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09209 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39834 1.42707 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16022 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923716 0.490224 -0.058175 0.003982 0.004887 0.230646 2 C 0.490224 4.923718 -0.058175 0.003982 0.004887 -0.039175 3 C -0.058175 -0.058175 4.669060 0.366221 0.360625 0.255655 4 H 0.003982 0.003982 0.366221 0.618317 -0.072754 -0.035475 5 H 0.004887 0.004887 0.360625 -0.072754 0.665520 -0.050938 6 O 0.230646 -0.039175 0.255655 -0.035475 -0.050938 8.190569 7 O -0.039175 0.230646 0.255653 -0.035474 -0.050939 -0.042485 8 H 0.381030 -0.042178 0.005649 0.000081 -0.000394 -0.036733 9 H -0.042178 0.381029 0.005649 0.000081 -0.000394 0.002500 10 C -0.016898 -0.022836 -0.000126 0.000006 -0.000062 0.000580 11 C 0.109660 -0.006324 0.000261 -0.000074 0.000714 -0.010797 12 C -0.004122 -0.014421 -0.000447 0.000065 0.000522 -0.004497 13 C -0.014420 -0.004118 -0.000448 0.000065 0.000523 0.000320 14 C -0.006324 0.109655 0.000261 -0.000074 0.000714 -0.000388 15 C -0.022833 -0.016892 -0.000126 0.000006 -0.000062 0.000474 16 H 0.000631 -0.000074 0.000000 0.000000 0.000000 -0.000014 17 H -0.008903 0.001100 -0.000038 0.000000 0.000009 0.000524 18 H 0.002064 0.000341 -0.000014 -0.000002 0.000088 0.000029 19 H 0.000341 0.002064 -0.000014 -0.000002 0.000088 -0.000028 20 H 0.001099 -0.008901 -0.000038 0.000000 0.000009 -0.000011 21 H -0.000074 0.000631 0.000000 0.000000 0.000000 0.000001 22 H 0.000553 -0.010510 -0.000292 0.000259 -0.001804 0.000124 23 H -0.010506 0.000553 -0.000292 0.000259 -0.001803 0.013078 7 8 9 10 11 12 1 C -0.039175 0.381030 -0.042178 -0.016898 0.109660 -0.004122 2 C 0.230646 -0.042178 0.381029 -0.022836 -0.006324 -0.014421 3 C 0.255653 0.005649 0.005649 -0.000126 0.000261 -0.000447 4 H -0.035474 0.000081 0.000081 0.000006 -0.000074 0.000065 5 H -0.050939 -0.000394 -0.000394 -0.000062 0.000714 0.000522 6 O -0.042485 -0.036733 0.002500 0.000580 -0.010797 -0.004497 7 O 8.190565 0.002500 -0.036732 0.000474 -0.000389 0.000321 8 H 0.002500 0.540701 -0.000191 -0.004214 -0.018628 0.000461 9 H -0.036732 -0.000191 0.540697 0.002106 0.001041 0.000286 10 C 0.000474 -0.004214 0.002106 4.906241 0.553414 -0.023518 11 C -0.000389 -0.018628 0.001041 0.553414 4.999274 0.374476 12 C 0.000321 0.000461 0.000286 -0.023518 0.374476 5.060581 13 C -0.004500 0.000286 0.000461 -0.031231 -0.033022 0.333679 14 C -0.010796 0.001041 -0.018625 -0.043943 -0.022710 -0.033025 15 C 0.000580 0.002106 -0.004214 0.509928 -0.043944 -0.031230 16 H 0.000001 0.000298 0.000020 0.367131 -0.052127 0.005698 17 H -0.000011 -0.000380 -0.000034 -0.042416 0.361914 -0.051200 18 H -0.000028 -0.000059 0.000003 -0.005864 -0.039436 0.375820 19 H 0.000029 0.000003 -0.000059 0.001688 0.002384 -0.034061 20 H 0.000523 -0.000034 -0.000380 0.007379 0.000137 0.005215 21 H -0.000014 0.000020 0.000298 -0.051751 0.006077 -0.000156 22 H 0.013083 -0.000050 0.000522 0.001074 0.001388 -0.027674 23 H 0.000124 0.000522 -0.000050 0.003493 -0.033814 0.352748 13 14 15 16 17 18 1 C -0.014420 -0.006324 -0.022833 0.000631 -0.008903 0.002064 2 C -0.004118 0.109655 -0.016892 -0.000074 0.001100 0.000341 3 C -0.000448 0.000261 -0.000126 0.000000 -0.000038 -0.000014 4 H 0.000065 -0.000074 0.000006 0.000000 0.000000 -0.000002 5 H 0.000523 0.000714 -0.000062 0.000000 0.000009 0.000088 6 O 0.000320 -0.000388 0.000474 -0.000014 0.000524 0.000029 7 O -0.004500 -0.010796 0.000580 0.000001 -0.000011 -0.000028 8 H 0.000286 0.001041 0.002106 0.000298 -0.000380 -0.000059 9 H 0.000461 -0.018625 -0.004214 0.000020 -0.000034 0.000003 10 C -0.031231 -0.043943 0.509928 0.367131 -0.042416 -0.005864 11 C -0.033022 -0.022710 -0.043944 -0.052127 0.361914 -0.039436 12 C 0.333679 -0.033025 -0.031230 0.005698 -0.051200 0.375820 13 C 5.060588 0.374477 -0.023519 -0.000156 0.005215 -0.034060 14 C 0.374477 4.999261 0.553424 0.006077 0.000137 0.002384 15 C -0.023519 0.553424 4.906220 -0.051751 0.007379 0.001688 16 H -0.000156 0.006077 -0.051751 0.624219 -0.007995 -0.000050 17 H 0.005215 0.000137 0.007379 -0.007995 0.613633 -0.000656 18 H -0.034060 0.002384 0.001688 -0.000050 -0.000656 0.602095 19 H 0.375819 -0.039433 -0.005862 -0.000001 -0.000112 -0.012447 20 H -0.051200 0.361913 -0.042416 -0.000145 -0.000004 -0.000112 21 H 0.005698 -0.052127 0.367130 -0.007408 -0.000145 -0.000001 22 H 0.352745 -0.033817 0.003493 0.000017 -0.000156 0.004405 23 H -0.027675 0.001389 0.001074 -0.000199 -0.000666 -0.042568 19 20 21 22 23 1 C 0.000341 0.001099 -0.000074 0.000553 -0.010506 2 C 0.002064 -0.008901 0.000631 -0.010510 0.000553 3 C -0.000014 -0.000038 0.000000 -0.000292 -0.000292 4 H -0.000002 0.000000 0.000000 0.000259 0.000259 5 H 0.000088 0.000009 0.000000 -0.001804 -0.001803 6 O -0.000028 -0.000011 0.000001 0.000124 0.013078 7 O 0.000029 0.000523 -0.000014 0.013083 0.000124 8 H 0.000003 -0.000034 0.000020 -0.000050 0.000522 9 H -0.000059 -0.000380 0.000298 0.000522 -0.000050 10 C 0.001688 0.007379 -0.051751 0.001074 0.003493 11 C 0.002384 0.000137 0.006077 0.001388 -0.033814 12 C -0.034061 0.005215 -0.000156 -0.027674 0.352748 13 C 0.375819 -0.051200 0.005698 0.352745 -0.027675 14 C -0.039433 0.361913 -0.052127 -0.033817 0.001389 15 C -0.005862 -0.042416 0.367130 0.003493 0.001074 16 H -0.000001 -0.000145 -0.007408 0.000017 -0.000199 17 H -0.000112 -0.000004 -0.000145 -0.000156 -0.000666 18 H -0.012447 -0.000112 -0.000001 0.004405 -0.042568 19 H 0.602096 -0.000657 -0.000050 -0.042569 0.004405 20 H -0.000657 0.613634 -0.007995 -0.000665 -0.000156 21 H -0.000050 -0.007995 0.624220 -0.000199 0.000017 22 H -0.042569 -0.000665 -0.000199 0.605945 -0.012411 23 H 0.004405 -0.000156 0.000017 -0.012411 0.605942 Mulliken charges: 1 1 C 0.074774 2 C 0.074774 3 C 0.199152 4 H 0.150529 5 H 0.140560 6 O -0.473958 7 O -0.473957 8 H 0.168164 9 H 0.168163 10 C -0.110653 11 C -0.149474 12 C -0.285521 13 C -0.285527 14 C -0.149469 15 C -0.110654 16 H 0.115826 17 H 0.122805 18 H 0.146379 19 H 0.146376 20 H 0.122803 21 H 0.115827 22 H 0.146541 23 H 0.146537 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242938 2 C 0.242938 3 C 0.490242 6 O -0.473958 7 O -0.473957 10 C 0.005173 11 C -0.026668 12 C 0.007394 13 C 0.007391 14 C -0.026666 15 C 0.005173 APT charges: 1 1 C 0.345736 2 C 0.345738 3 C 0.788452 4 H -0.078365 5 H -0.070691 6 O -0.678490 7 O -0.678506 8 H 0.008164 9 H 0.008166 10 C -0.099203 11 C 0.123521 12 C 0.068944 13 C 0.068939 14 C 0.123507 15 C -0.099174 16 H 0.001912 17 H -0.027090 18 H -0.041895 19 H -0.041895 20 H -0.027092 21 H 0.001911 22 H -0.021292 23 H -0.021296 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.353900 2 C 0.353904 3 C 0.639395 6 O -0.678490 7 O -0.678506 10 C -0.097291 11 C 0.096431 12 C 0.005753 13 C 0.005753 14 C 0.096414 15 C -0.097263 Electronic spatial extent (au): = 1462.8793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2912 Y= 0.0000 Z= -0.2505 Tot= 0.3841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0613 YY= -66.2575 ZZ= -61.0980 XY= 0.0000 XZ= 2.5920 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5891 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= 2.5920 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3330 YYY= -0.0005 ZZZ= -4.5893 XYY= -4.5858 XXY= 0.0005 XXZ= 2.3228 XZZ= 4.2931 YZZ= 0.0001 YYZ= -4.6297 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3534 YYYY= -454.0213 ZZZZ= -400.8063 XXXY= 0.0005 XXXZ= 25.2437 YYYX= -0.0007 YYYZ= 0.0005 ZZZX= -1.4210 ZZZY= -0.0008 XXYY= -270.3073 XXZZ= -230.4600 YYZZ= -137.0169 XXYZ= 0.0007 YYXZ= 2.4751 ZZXY= -0.0002 N-N= 6.505332269597D+02 E-N=-2.466035001299D+03 KE= 4.958567183908D+02 Exact polarizability: 121.188 0.000 96.577 6.401 0.000 86.090 Approx polarizability: 204.011 0.001 180.117 8.212 -0.001 127.239 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 --- -528.8223 -6.6014 -0.0004 -0.0001 0.0004 1.2799 Low frequencies --- 12.4808 98.5208 123.2516 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6068308 5.1133914 9.0125323 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 -- -528.8223 98.5160 123.2481 Red. masses -- 6.9480 4.2689 2.4721 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4123 0.0098 10.1011 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.10 -0.20 0.05 -0.06 0.06 0.00 0.00 0.02 2 6 0.28 -0.10 -0.20 -0.05 -0.06 -0.06 0.00 0.00 0.02 3 6 0.04 0.00 0.01 0.00 0.18 0.00 0.18 0.00 -0.15 4 1 0.04 0.00 0.01 0.00 0.18 0.00 0.11 0.00 -0.63 5 1 0.04 0.00 0.01 0.00 0.30 0.00 0.67 0.00 -0.06 6 8 0.03 -0.02 0.03 0.03 0.08 0.15 -0.09 -0.01 0.13 7 8 0.03 0.02 0.03 -0.03 0.08 -0.15 -0.09 0.01 0.13 8 1 -0.23 -0.15 0.19 0.07 -0.18 0.15 0.04 0.00 0.01 9 1 -0.23 0.15 0.19 -0.07 -0.18 -0.15 0.04 0.00 0.01 10 6 -0.01 -0.06 0.03 -0.08 0.09 -0.02 -0.02 0.00 -0.02 11 6 -0.33 -0.08 0.14 -0.19 -0.06 -0.01 -0.01 0.00 -0.03 12 6 0.00 0.00 -0.02 -0.07 -0.15 -0.02 0.03 0.00 -0.04 13 6 0.00 0.00 -0.02 0.07 -0.15 0.02 0.03 0.00 -0.04 14 6 -0.33 0.08 0.14 0.19 -0.06 0.01 -0.01 0.00 -0.03 15 6 -0.01 0.06 0.03 0.08 0.09 0.02 -0.02 0.00 -0.02 16 1 0.16 0.01 -0.14 -0.14 0.17 -0.03 -0.03 0.00 -0.01 17 1 -0.16 -0.06 0.05 -0.31 -0.06 -0.07 -0.02 0.00 -0.03 18 1 0.11 0.02 0.10 -0.07 -0.10 0.02 0.06 -0.01 -0.02 19 1 0.11 -0.02 0.10 0.07 -0.10 -0.02 0.06 0.01 -0.02 20 1 -0.16 0.06 0.05 0.31 -0.06 0.07 -0.02 0.00 -0.03 21 1 0.16 -0.01 -0.14 0.14 0.17 0.03 -0.03 0.00 -0.01 22 1 0.03 0.01 -0.14 0.09 -0.24 0.08 0.04 -0.01 -0.08 23 1 0.03 -0.01 -0.14 -0.09 -0.24 -0.08 0.04 0.01 -0.08 4 5 6 A A A Frequencies -- 135.1340 173.0505 200.0822 Red. masses -- 4.5138 4.0375 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4443 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 0.01 0.02 0.00 2 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 3 6 0.00 0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 4 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 5 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 6 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 7 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 8 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 9 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 0.03 0.01 10 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 11 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 12 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 13 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 14 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 15 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 16 1 0.16 0.05 -0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 17 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 18 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 19 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 20 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 21 1 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 22 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 23 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 7 8 9 A A A Frequencies -- 244.2544 278.3676 369.6561 Red. masses -- 6.9582 4.5426 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3914 0.2555 0.6299 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.25 0.00 0.05 -0.01 0.12 -0.12 0.00 0.16 2 6 -0.12 -0.25 0.00 0.05 0.01 0.12 -0.12 0.00 0.16 3 6 0.00 0.05 0.00 0.13 0.00 0.05 0.00 0.00 0.01 4 1 0.00 0.35 0.00 0.14 0.00 0.13 0.01 0.00 0.07 5 1 0.00 -0.08 0.00 0.04 0.00 0.04 -0.05 0.00 0.00 6 8 0.31 -0.06 -0.10 0.17 0.01 -0.01 0.03 0.01 -0.03 7 8 -0.31 -0.06 0.10 0.17 -0.01 -0.01 0.03 -0.01 -0.03 8 1 0.22 -0.31 0.01 0.08 0.03 0.07 -0.18 0.01 0.17 9 1 -0.22 -0.31 -0.01 0.08 -0.03 0.07 -0.18 -0.01 0.17 10 6 0.02 0.12 -0.03 -0.25 0.00 0.08 0.04 0.00 -0.12 11 6 0.06 0.10 -0.08 -0.05 0.01 -0.10 -0.12 -0.01 0.04 12 6 0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 -0.04 13 6 -0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 -0.04 14 6 -0.06 0.10 0.08 -0.05 -0.01 -0.10 -0.12 0.01 0.04 15 6 -0.02 0.12 0.03 -0.25 0.00 0.08 0.04 0.00 -0.12 16 1 0.02 0.14 -0.05 -0.46 0.00 0.23 0.15 -0.02 -0.18 17 1 0.00 0.09 -0.06 -0.08 0.01 -0.12 -0.20 -0.03 0.08 18 1 0.05 0.00 -0.07 0.02 0.01 -0.09 0.32 0.00 0.15 19 1 -0.05 0.00 0.07 0.02 -0.01 -0.09 0.32 0.00 0.15 20 1 0.00 0.09 0.06 -0.08 -0.01 -0.12 -0.20 0.03 0.08 21 1 -0.02 0.14 0.05 -0.46 0.00 0.23 0.15 0.02 -0.18 22 1 -0.05 0.10 0.06 0.01 0.00 -0.14 0.19 0.01 -0.28 23 1 0.05 0.10 -0.06 0.01 0.00 -0.14 0.19 -0.01 -0.28 10 11 12 A A A Frequencies -- 507.8300 539.4784 592.9181 Red. masses -- 4.7173 4.0279 3.8953 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5674 0.8391 0.0386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.00 0.17 0.00 0.00 0.03 0.19 0.00 -0.18 2 6 0.20 0.00 -0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 1 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 6 8 0.06 0.03 -0.06 0.01 -0.01 -0.01 -0.05 -0.03 0.06 7 8 -0.06 0.03 0.06 -0.01 -0.01 0.01 0.05 -0.03 -0.06 8 1 -0.13 0.03 0.12 -0.10 -0.05 0.11 0.24 0.04 -0.23 9 1 0.13 0.03 -0.12 0.10 -0.05 -0.11 -0.24 0.04 0.23 10 6 -0.14 0.04 0.20 0.21 0.14 0.00 -0.04 0.06 0.16 11 6 0.11 0.05 -0.02 0.02 0.03 0.14 0.10 0.03 0.01 12 6 0.02 -0.11 0.05 0.03 -0.15 0.16 0.01 -0.06 0.04 13 6 -0.02 -0.11 -0.05 -0.03 -0.15 -0.16 -0.01 -0.06 -0.04 14 6 -0.11 0.05 0.02 -0.02 0.03 -0.14 -0.10 0.04 -0.01 15 6 0.14 0.04 -0.20 -0.21 0.14 0.00 0.04 0.06 -0.16 16 1 -0.31 -0.03 0.37 0.45 0.05 -0.11 -0.18 -0.04 0.33 17 1 -0.03 0.03 -0.06 -0.01 0.05 -0.10 -0.05 0.02 -0.02 18 1 -0.10 -0.10 -0.06 0.09 -0.09 0.25 -0.17 -0.03 -0.11 19 1 0.10 -0.10 0.06 -0.09 -0.09 -0.25 0.17 -0.03 0.11 20 1 0.03 0.03 0.06 0.01 0.05 0.10 0.05 0.02 0.02 21 1 0.31 -0.03 -0.37 -0.45 0.05 0.11 0.18 -0.04 -0.33 22 1 0.02 -0.10 -0.17 -0.08 -0.09 -0.12 0.05 -0.08 -0.25 23 1 -0.02 -0.10 0.17 0.08 -0.09 0.12 -0.05 -0.08 0.25 13 14 15 A A A Frequencies -- 595.6405 707.3938 745.7557 Red. masses -- 5.4318 1.2350 5.6446 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8943 31.6001 1.8727 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.07 -0.01 -0.02 -0.03 -0.09 0.02 -0.09 2 6 0.05 0.02 -0.07 -0.01 0.02 -0.03 -0.09 -0.02 -0.09 3 6 0.01 0.00 0.01 0.02 0.00 0.01 0.13 0.00 0.13 4 1 0.01 0.00 0.01 0.02 0.00 0.01 0.15 0.00 0.10 5 1 0.02 0.00 0.01 0.03 0.00 0.02 0.26 0.00 0.18 6 8 0.01 0.00 0.01 0.01 0.04 0.00 0.00 0.36 0.00 7 8 0.01 0.00 0.01 0.01 -0.04 0.00 0.00 -0.36 0.00 8 1 0.20 0.00 -0.14 0.26 0.06 -0.19 0.14 -0.22 0.04 9 1 0.20 0.00 -0.14 0.26 -0.06 -0.19 0.14 0.22 0.04 10 6 -0.14 0.03 -0.17 0.04 0.02 -0.04 -0.03 -0.01 0.04 11 6 -0.02 0.31 0.02 -0.01 -0.05 0.01 -0.01 -0.01 0.01 12 6 0.05 0.05 0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 13 6 0.05 -0.05 0.20 0.00 0.00 0.02 -0.02 0.01 0.00 14 6 -0.02 -0.31 0.02 -0.01 0.05 0.01 -0.01 0.01 0.01 15 6 -0.14 -0.03 -0.17 0.04 -0.02 -0.04 -0.03 0.01 0.04 16 1 -0.03 -0.21 -0.08 -0.31 -0.03 0.24 0.27 0.07 -0.22 17 1 -0.04 0.30 0.09 -0.39 -0.11 0.24 0.20 0.02 -0.13 18 1 0.14 -0.11 0.20 0.01 -0.01 0.02 0.05 -0.04 0.05 19 1 0.14 0.11 0.20 0.01 0.01 0.02 0.05 0.04 0.05 20 1 -0.04 -0.30 0.09 -0.39 0.11 0.24 0.20 -0.02 -0.13 21 1 -0.03 0.21 -0.08 -0.31 0.03 0.24 0.27 -0.07 -0.22 22 1 0.09 0.04 -0.04 0.00 -0.02 0.02 0.03 -0.04 -0.07 23 1 0.09 -0.04 -0.04 0.00 0.02 0.02 0.03 0.04 -0.07 16 17 18 A A A Frequencies -- 782.8945 811.9930 834.9198 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6083 IR Inten -- 8.7263 0.0033 19.2699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 -0.08 -0.06 -0.05 2 6 -0.01 0.02 0.00 0.08 -0.07 0.02 0.08 -0.06 0.05 3 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.03 0.00 4 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.08 0.00 5 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.06 0.00 6 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 0.01 0.01 7 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 0.01 -0.01 8 1 0.36 0.21 -0.32 0.18 0.05 -0.21 0.36 0.21 -0.42 9 1 0.37 -0.21 -0.32 -0.18 0.05 0.21 -0.36 0.21 0.42 10 6 -0.03 0.00 0.03 0.10 0.04 -0.02 -0.06 -0.01 0.00 11 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 -0.02 0.02 0.01 12 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 -0.02 -0.01 0.06 13 6 -0.03 0.03 0.02 -0.03 0.02 0.03 0.02 -0.01 -0.06 14 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 0.02 0.02 -0.01 15 6 -0.03 0.00 0.03 -0.10 0.04 0.02 0.06 -0.01 0.00 16 1 0.22 0.09 -0.21 -0.15 0.00 0.17 0.14 0.04 -0.18 17 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 0.17 0.05 -0.10 18 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 0.07 0.02 0.15 19 1 0.15 0.12 0.15 0.06 0.03 0.11 -0.07 0.02 -0.15 20 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 -0.17 0.05 0.10 21 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 -0.14 0.04 0.18 22 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 -0.03 0.01 0.05 23 1 0.07 0.09 -0.16 0.00 0.04 0.10 0.03 0.01 -0.05 19 20 21 A A A Frequencies -- 840.1785 855.6450 875.8239 Red. masses -- 2.2463 1.4310 3.2617 Frc consts -- 0.9342 0.6173 1.4741 IR Inten -- 0.0201 0.2016 20.3572 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.17 0.08 2 6 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 3 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 4 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 6 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 7 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 8 1 -0.04 -0.04 0.03 -0.18 -0.12 0.16 0.35 0.38 -0.20 9 1 -0.04 0.04 0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 10 6 0.05 0.01 0.05 0.02 -0.01 -0.04 0.04 0.02 -0.03 11 6 0.03 0.08 0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 12 6 -0.11 0.14 -0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 13 6 -0.11 -0.14 -0.10 -0.05 0.06 0.08 -0.02 0.01 -0.01 14 6 0.03 -0.08 0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 15 6 0.05 -0.01 0.05 0.02 0.01 -0.04 -0.04 0.02 0.03 16 1 0.03 -0.02 0.09 -0.26 0.01 0.14 -0.13 0.01 0.10 17 1 0.01 0.07 0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 18 1 0.21 -0.15 0.06 0.22 -0.31 0.21 0.00 0.03 0.00 19 1 0.21 0.15 0.06 0.22 0.31 0.21 0.00 0.03 0.00 20 1 0.01 -0.07 0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 21 1 0.03 0.02 0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 22 1 0.08 -0.41 -0.35 0.13 -0.18 -0.17 -0.01 0.04 -0.05 23 1 0.08 0.41 -0.35 0.13 0.18 -0.17 0.01 0.04 0.05 22 23 24 A A A Frequencies -- 924.8033 948.6832 961.8723 Red. masses -- 2.2214 3.1666 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6116 48.4180 1.5862 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 2 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 3 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 4 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 5 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 6 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 7 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 8 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 9 1 -0.01 0.10 0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 10 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 11 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 12 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 13 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 14 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 15 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 16 1 0.22 -0.24 0.07 -0.22 0.03 0.11 -0.24 -0.10 0.20 17 1 -0.05 0.11 0.26 0.06 -0.02 -0.08 0.50 0.07 -0.15 18 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.02 19 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 20 1 0.05 0.11 -0.25 -0.06 -0.02 0.08 0.50 -0.07 -0.15 21 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 -0.24 0.10 0.20 22 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 23 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 25 26 27 A A A Frequencies -- 962.4940 1007.0709 1012.0956 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0623 IR Inten -- 12.9722 19.6645 7.3889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.21 -0.06 -0.18 -0.02 -0.02 0.01 2 6 0.01 0.01 -0.01 -0.21 0.06 -0.18 0.02 -0.02 -0.01 3 6 0.00 0.03 0.00 0.27 0.00 0.27 0.00 -0.02 0.00 4 1 0.00 0.06 0.00 0.27 0.00 0.26 0.00 -0.02 0.00 5 1 0.00 0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 6 8 0.00 -0.02 0.00 0.05 -0.17 0.02 0.01 0.01 0.00 7 8 0.00 -0.02 0.00 0.05 0.16 0.02 -0.01 0.01 0.00 8 1 -0.07 0.04 0.01 -0.15 -0.24 -0.08 0.08 0.01 -0.05 9 1 0.07 0.04 -0.01 -0.15 0.24 -0.08 -0.08 0.01 0.05 10 6 -0.03 0.04 0.12 0.00 -0.01 -0.03 0.08 0.06 0.05 11 6 0.01 -0.10 -0.02 -0.02 -0.03 0.04 -0.05 -0.09 0.04 12 6 0.02 0.04 -0.06 0.01 0.02 -0.01 -0.02 0.03 -0.08 13 6 -0.02 0.04 0.06 0.01 -0.02 -0.01 0.02 0.03 0.08 14 6 -0.01 -0.10 0.02 -0.02 0.03 0.04 0.05 -0.09 -0.04 15 6 0.03 0.04 -0.12 0.00 0.01 -0.03 -0.08 0.06 -0.05 16 1 0.51 0.13 -0.33 -0.09 -0.01 0.04 -0.15 -0.02 0.27 17 1 -0.13 -0.11 -0.01 0.23 0.00 -0.02 0.49 0.00 -0.33 18 1 -0.06 0.08 -0.12 -0.04 0.12 0.00 -0.01 0.05 -0.06 19 1 0.06 0.08 0.12 -0.04 -0.12 0.00 0.01 0.05 0.06 20 1 0.13 -0.11 0.01 0.23 0.00 -0.02 -0.49 0.00 0.34 21 1 -0.51 0.13 0.33 -0.09 0.01 0.04 0.15 -0.02 -0.27 22 1 0.02 0.06 -0.09 -0.02 0.04 0.00 0.04 0.01 0.05 23 1 -0.02 0.06 0.09 -0.02 -0.04 0.00 -0.04 0.01 -0.05 28 29 30 A A A Frequencies -- 1022.2373 1053.6317 1071.1437 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1888 5.9469 96.9599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.03 -0.01 -0.03 0.04 0.11 0.03 2 6 -0.01 -0.02 0.00 0.03 -0.01 0.03 0.04 -0.11 0.03 3 6 0.03 0.00 0.03 0.00 -0.02 0.00 0.12 0.00 0.13 4 1 0.03 0.00 0.03 0.00 0.02 0.00 0.12 0.00 0.11 5 1 0.01 0.00 0.02 0.00 0.05 0.00 0.09 0.00 0.11 6 8 -0.01 0.00 -0.01 0.02 0.01 0.01 -0.08 0.00 -0.06 7 8 -0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.08 0.00 -0.06 8 1 0.01 0.13 -0.09 -0.06 0.00 -0.03 -0.29 0.50 -0.16 9 1 0.01 -0.13 -0.09 0.06 0.00 0.03 -0.29 -0.50 -0.16 10 6 0.11 0.11 0.07 -0.03 -0.02 -0.06 -0.01 -0.03 0.00 11 6 -0.05 0.13 0.02 -0.07 0.04 0.05 0.03 0.00 -0.04 12 6 -0.03 -0.15 -0.06 0.17 -0.01 -0.01 0.01 0.01 0.02 13 6 -0.03 0.15 -0.06 -0.17 -0.01 0.01 0.01 -0.01 0.02 14 6 -0.05 -0.13 0.02 0.07 0.04 -0.05 0.03 0.00 -0.04 15 6 0.11 -0.11 0.07 0.03 -0.02 0.06 -0.01 0.03 0.00 16 1 -0.03 0.07 0.21 0.00 -0.01 -0.08 0.05 -0.08 -0.01 17 1 -0.15 0.17 -0.33 0.13 0.07 -0.06 -0.14 -0.03 0.08 18 1 -0.03 -0.17 -0.06 -0.25 0.05 -0.38 0.00 -0.12 -0.05 19 1 -0.03 0.17 -0.06 0.25 0.05 0.38 0.00 0.12 -0.05 20 1 -0.15 -0.17 -0.33 -0.13 0.07 0.06 -0.14 0.03 0.08 21 1 -0.03 -0.07 0.21 0.00 -0.01 0.08 0.05 0.08 -0.01 22 1 -0.05 0.32 -0.23 0.02 -0.13 -0.44 0.03 -0.10 0.06 23 1 -0.05 -0.32 -0.23 -0.02 -0.13 0.44 0.03 0.10 0.06 31 32 33 A A A Frequencies -- 1095.3067 1111.4551 1158.1909 Red. masses -- 3.1550 1.7231 1.4830 Frc consts -- 2.2301 1.2541 1.1721 IR Inten -- 0.6399 0.6255 6.9894 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 0.01 2 6 -0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 0.01 3 6 0.00 0.12 0.00 0.01 0.00 0.01 -0.12 0.00 0.14 4 1 0.00 -0.16 0.00 0.01 0.00 0.01 -0.27 0.00 -0.65 5 1 0.00 -0.19 0.00 0.01 0.00 0.01 0.61 0.00 0.29 6 8 -0.10 -0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 -0.05 7 8 0.10 -0.04 0.10 -0.01 0.00 0.00 0.02 0.01 -0.05 8 1 0.58 0.12 -0.04 -0.03 0.03 0.00 0.02 -0.01 0.01 9 1 -0.58 0.12 0.04 -0.03 -0.03 0.00 0.02 0.01 0.01 10 6 -0.02 -0.01 -0.01 0.04 0.10 0.03 0.00 0.00 0.00 11 6 -0.02 0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 12 6 0.04 0.00 -0.01 0.02 0.11 0.05 0.00 0.00 0.00 13 6 -0.04 0.00 0.01 0.02 -0.11 0.05 0.00 0.00 0.00 14 6 0.02 0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 15 6 0.02 -0.01 0.01 0.04 -0.10 0.03 0.00 0.00 0.00 16 1 0.01 -0.01 -0.02 -0.13 0.47 -0.10 -0.01 0.02 -0.01 17 1 0.04 0.03 -0.01 -0.10 0.03 -0.31 0.02 0.00 0.02 18 1 -0.05 0.01 -0.08 0.03 0.24 0.11 0.01 0.03 0.02 19 1 0.05 0.01 0.08 0.03 -0.24 0.11 0.01 -0.03 0.02 20 1 -0.04 0.03 0.01 -0.10 -0.03 -0.31 0.02 0.00 0.02 21 1 -0.01 -0.01 0.02 -0.13 -0.47 -0.10 -0.01 -0.02 -0.01 22 1 0.01 -0.05 -0.09 0.01 -0.16 0.12 -0.01 0.03 -0.02 23 1 -0.01 -0.05 0.09 0.01 0.16 0.12 -0.01 -0.03 -0.02 34 35 36 A A A Frequencies -- 1184.5443 1184.7831 1206.1965 Red. masses -- 1.1409 1.1724 1.8404 Frc consts -- 0.9432 0.9696 1.5776 IR Inten -- 47.0119 0.0017 208.2536 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.06 -0.05 0.05 2 6 0.03 0.01 0.01 0.00 0.00 0.00 0.06 0.05 0.05 3 6 0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 0.06 4 1 0.04 0.00 0.06 0.00 -0.02 0.00 0.09 0.00 0.09 5 1 -0.05 0.00 -0.01 0.00 0.02 0.00 -0.03 0.00 0.03 6 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 7 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 8 1 0.00 -0.03 0.05 0.00 0.00 -0.01 0.31 -0.31 0.18 9 1 0.00 0.03 0.05 0.00 0.00 0.01 0.31 0.31 0.18 10 6 -0.01 0.02 -0.01 0.02 -0.03 0.02 0.00 -0.01 0.00 11 6 0.02 0.00 0.01 -0.04 0.04 -0.05 0.01 -0.01 0.00 12 6 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.02 0.00 -0.01 13 6 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.01 14 6 0.02 0.00 0.01 0.04 0.04 0.05 0.01 0.01 0.00 15 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.02 0.00 0.01 0.00 16 1 -0.17 0.38 -0.15 0.16 -0.36 0.15 0.10 -0.23 0.09 17 1 0.18 -0.02 0.37 -0.29 0.05 -0.46 -0.10 0.00 -0.18 18 1 0.02 0.03 0.05 0.01 0.10 0.05 0.07 0.27 0.20 19 1 0.02 -0.03 0.05 -0.01 0.10 -0.05 0.07 -0.27 0.20 20 1 0.18 0.02 0.37 0.29 0.05 0.46 -0.10 0.00 -0.18 21 1 -0.17 -0.38 -0.15 -0.16 -0.36 -0.15 0.10 0.23 0.09 22 1 -0.06 0.28 -0.19 -0.01 0.06 -0.04 -0.02 0.01 -0.02 23 1 -0.06 -0.28 -0.19 0.01 0.06 0.04 -0.02 -0.01 -0.02 37 38 39 A A A Frequencies -- 1208.1133 1236.3028 1298.8963 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0164 22.2975 3.1957 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 2 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.01 0.01 0.01 3 6 0.00 -0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 4 1 0.00 0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 5 1 0.00 -0.70 0.00 -0.02 0.00 -0.02 0.00 0.03 0.00 6 8 -0.02 0.01 0.02 0.03 0.01 0.03 0.00 0.00 0.00 7 8 0.02 0.01 -0.02 0.03 -0.01 0.03 0.00 0.00 0.00 8 1 0.02 -0.03 0.02 -0.21 0.15 -0.07 0.03 -0.05 0.02 9 1 -0.02 -0.03 -0.02 -0.21 -0.15 -0.07 -0.03 -0.05 -0.02 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.04 -0.01 -0.02 0.02 0.00 -0.01 12 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 -0.02 13 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 0.02 14 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 16 1 0.00 -0.01 0.00 0.05 -0.14 0.05 -0.02 0.02 0.00 17 1 -0.01 0.00 -0.01 -0.10 -0.02 -0.03 0.01 -0.01 0.04 18 1 0.00 0.01 0.00 0.10 0.41 0.33 0.04 0.51 0.21 19 1 0.00 0.01 0.00 0.10 -0.41 0.33 -0.04 0.51 -0.21 20 1 0.01 0.00 0.01 -0.10 0.02 -0.03 -0.01 -0.01 -0.04 21 1 0.00 -0.01 0.00 0.05 0.14 0.05 0.02 0.02 0.00 22 1 0.00 -0.01 0.00 -0.06 0.22 -0.21 0.07 -0.40 0.14 23 1 0.00 -0.01 0.00 -0.06 -0.22 -0.21 -0.07 -0.40 -0.14 40 41 42 A A A Frequencies -- 1307.2809 1318.7107 1371.3560 Red. masses -- 1.2655 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0249 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 0.05 -0.02 0.03 0.01 0.00 0.00 0.00 2 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.25 0.00 -0.01 0.00 -0.03 0.00 -0.03 0.00 5 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 6 8 0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 7 8 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 8 1 -0.38 0.46 -0.23 0.16 -0.08 0.04 0.00 0.00 0.00 9 1 0.38 0.46 0.23 0.16 0.08 0.04 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.05 -0.05 0.05 0.02 -0.04 0.02 11 6 0.00 0.00 0.00 -0.05 -0.02 -0.10 0.02 -0.01 0.03 12 6 0.00 0.00 -0.01 0.01 0.12 0.08 0.02 0.08 0.06 13 6 0.00 0.00 0.01 0.01 -0.12 0.08 -0.02 0.08 -0.06 14 6 0.00 0.00 0.00 -0.05 0.02 -0.10 -0.02 -0.01 -0.03 15 6 0.00 0.00 0.00 0.05 0.05 0.05 -0.02 -0.04 -0.02 16 1 -0.01 0.01 0.00 0.09 -0.14 0.09 -0.11 0.24 -0.09 17 1 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.17 -0.01 -0.28 18 1 0.01 0.05 0.03 -0.07 -0.23 -0.17 -0.08 -0.24 -0.18 19 1 -0.01 0.05 -0.03 -0.07 0.23 -0.17 0.08 -0.24 0.18 20 1 0.00 0.00 0.00 0.02 0.02 -0.02 0.17 -0.01 0.28 21 1 0.01 0.01 0.00 0.09 0.14 0.09 0.11 0.24 0.09 22 1 0.01 -0.04 0.01 -0.09 0.42 -0.34 0.06 -0.36 0.27 23 1 -0.01 -0.04 -0.01 -0.09 -0.42 -0.34 -0.06 -0.36 -0.27 43 44 45 A A A Frequencies -- 1403.4391 1453.8222 1464.5510 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7746 81.0521 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.21 -0.01 0.04 -0.03 0.03 2 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 3 6 0.00 0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 4 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 5 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.70 0.00 6 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 7 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 8 1 -0.01 0.00 0.01 0.39 -0.15 0.17 -0.10 0.14 -0.05 9 1 0.01 0.00 -0.01 0.39 0.15 0.17 0.10 0.14 0.05 10 6 -0.01 0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 11 6 -0.04 -0.04 -0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 12 6 0.03 0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 13 6 -0.03 0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 14 6 0.04 -0.04 0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 15 6 0.01 0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 16 1 0.20 -0.39 0.16 -0.05 0.07 0.00 0.00 -0.01 0.01 17 1 0.21 -0.05 0.30 0.04 0.03 0.27 0.01 0.00 0.00 18 1 -0.07 -0.16 -0.11 0.02 0.24 0.17 0.02 -0.02 0.01 19 1 0.07 -0.16 0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 20 1 -0.21 -0.05 -0.30 0.04 -0.03 0.27 -0.01 0.00 0.00 21 1 -0.20 -0.39 -0.16 -0.05 -0.07 0.00 0.00 -0.01 -0.01 22 1 0.01 -0.24 0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 23 1 -0.01 -0.24 -0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 46 47 48 A A A Frequencies -- 1482.8116 1521.1441 1540.2816 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4762 1.5017 1.8110 IR Inten -- 17.0296 1.3326 6.2115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 2 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 3 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 4 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 -0.08 5 1 0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.02 6 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 7 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 1 0.11 -0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 0.05 9 1 0.11 0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 0.05 10 6 -0.02 -0.11 -0.03 -0.02 0.01 -0.02 -0.02 0.06 -0.02 11 6 0.09 0.00 0.12 0.01 -0.01 0.01 0.02 -0.02 0.02 12 6 -0.01 0.03 -0.01 -0.01 0.04 -0.04 -0.01 0.04 -0.05 13 6 -0.01 -0.03 -0.01 0.01 0.04 0.04 -0.01 -0.04 -0.05 14 6 0.09 0.00 0.12 -0.01 -0.01 -0.01 0.02 0.02 0.02 15 6 -0.02 0.11 -0.03 0.02 0.01 0.02 -0.02 -0.06 -0.02 16 1 -0.20 0.23 -0.18 0.02 -0.06 0.01 0.03 -0.05 0.02 17 1 -0.30 0.00 -0.41 -0.02 -0.01 -0.02 0.00 -0.02 -0.03 18 1 -0.06 -0.05 -0.10 0.36 -0.25 0.21 0.35 -0.26 0.18 19 1 -0.06 0.05 -0.10 -0.36 -0.25 -0.21 0.35 0.26 0.18 20 1 -0.30 0.00 -0.41 0.02 -0.01 0.02 0.00 0.02 -0.03 21 1 -0.20 -0.23 -0.18 -0.02 -0.06 -0.01 0.03 0.05 0.02 22 1 -0.01 0.09 -0.17 0.23 -0.26 -0.37 -0.23 0.26 0.34 23 1 -0.01 -0.09 -0.17 -0.23 -0.26 0.37 -0.23 -0.26 0.34 49 50 51 A A A Frequencies -- 1559.5852 1583.0528 1601.7097 Red. masses -- 2.9911 1.0960 3.6474 Frc consts -- 4.2864 1.6183 5.5132 IR Inten -- 8.0783 7.1277 1.9660 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 -0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 3 6 -0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 4 1 0.00 0.00 0.04 0.09 0.00 0.68 0.00 0.00 0.00 5 1 0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 6 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 7 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 8 1 0.09 -0.06 0.14 0.00 0.00 0.01 0.02 0.00 -0.01 9 1 0.09 0.06 0.14 0.00 0.00 0.01 -0.02 0.00 0.01 10 6 -0.07 0.22 -0.05 0.00 0.00 0.00 0.16 -0.12 0.16 11 6 0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 12 6 0.01 0.01 0.03 0.00 0.01 0.00 0.02 0.00 0.03 13 6 0.01 -0.01 0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 14 6 0.05 0.08 0.06 0.00 0.00 0.00 0.14 0.08 0.17 15 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 16 1 0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 17 1 0.06 -0.09 0.02 0.00 0.00 0.00 0.14 0.10 0.25 18 1 -0.28 0.08 -0.22 0.04 -0.03 0.03 0.11 -0.06 0.09 19 1 -0.28 -0.08 -0.22 0.04 0.03 0.03 -0.11 -0.06 -0.09 20 1 0.06 0.09 0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 21 1 0.15 0.21 0.10 0.00 0.00 0.00 0.09 0.45 0.04 22 1 0.14 -0.07 -0.37 -0.03 0.04 0.03 0.04 -0.01 -0.23 23 1 0.14 0.07 -0.37 -0.03 -0.04 0.03 -0.04 -0.01 0.23 52 53 54 A A A Frequencies -- 3017.4198 3020.9113 3036.3428 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5765 106.7126 72.4719 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.52 0.00 -0.11 -0.01 0.00 0.00 5 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 13 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 14 6 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 18 1 0.46 0.22 -0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 19 1 -0.46 0.22 0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 20 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 23 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 55 56 57 A A A Frequencies -- 3061.1877 3069.1180 3087.3876 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.4760 7.6576 35.9238 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 -0.08 0.00 0.06 0.00 0.00 0.00 -0.01 0.00 0.01 4 1 0.84 0.00 -0.15 0.00 0.00 0.00 0.05 0.00 -0.01 5 1 0.09 0.00 -0.50 0.00 0.00 0.00 0.02 0.00 -0.09 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.06 0.02 -0.01 0.06 -0.02 0.00 13 6 0.00 0.00 0.00 0.06 0.02 0.01 0.06 0.02 0.00 14 6 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 18 1 0.00 0.00 0.00 0.07 0.04 -0.08 -0.12 -0.07 0.14 19 1 0.00 0.00 0.00 -0.07 0.04 0.08 -0.12 0.07 0.14 20 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.06 0.02 0.02 -0.62 -0.25 -0.18 -0.60 -0.24 -0.18 23 1 0.06 -0.02 0.02 0.62 -0.25 0.18 -0.60 0.24 -0.18 58 59 60 A A A Frequencies -- 3153.4882 3159.2491 3171.8828 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9215 5.7965 49.5594 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.02 0.03 0.01 0.01 0.02 0.02 0.02 0.03 11 6 0.01 -0.04 0.00 0.01 -0.05 0.00 -0.01 0.04 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.04 0.00 0.01 0.05 0.00 0.01 0.04 0.00 15 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 -0.02 0.02 -0.03 16 1 -0.25 -0.25 -0.35 -0.15 -0.15 -0.21 -0.25 -0.25 -0.36 17 1 -0.05 0.50 0.04 -0.07 0.63 0.06 0.05 -0.49 -0.04 18 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 19 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 20 1 0.05 0.50 -0.04 -0.07 -0.63 0.06 -0.05 -0.49 0.04 21 1 0.25 -0.25 0.35 -0.15 0.15 -0.21 0.25 -0.25 0.36 22 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 -0.01 23 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.01 61 62 63 A A A Frequencies -- 3185.8074 3290.9004 3307.6393 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7697 0.0858 1.5884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 2 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.18 0.43 0.53 0.18 0.43 0.53 9 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 10 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.855601782.037191902.37420 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 0.00001 Z -0.01599 -0.00001 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): 1.91007 1.01274 0.94868 1 imaginary frequencies ignored. Zero-point vibrational energy 509188.6 (Joules/Mol) 121.69899 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.74 177.33 194.43 248.98 287.87 (Kelvin) 351.43 400.51 531.85 730.65 776.19 853.08 856.99 1017.78 1072.97 1126.41 1168.28 1201.26 1208.83 1231.08 1260.11 1330.58 1364.94 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.13 1575.90 1599.13 1666.38 1704.29 1704.64 1735.45 1738.20 1778.76 1868.82 1880.88 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.58 2216.12 2243.89 2277.66 2304.50 4341.39 4346.41 4368.61 4404.36 4415.77 4442.06 4537.16 4545.45 4563.63 4583.66 4734.87 4758.95 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159504 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329165 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.079 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.560 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 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 0.429749D-73 -73.366785 -168.933266 Total V=0 0.690375D+16 15.839085 36.470842 Vib (Bot) 0.909913D-87 -87.041000 -200.419309 Vib (Bot) 1 0.208378D+01 0.318853 0.734186 Vib (Bot) 2 0.165684D+01 0.219279 0.504910 Vib (Bot) 3 0.150664D+01 0.178009 0.409881 Vib (Bot) 4 0.116338D+01 0.065722 0.151331 Vib (Bot) 5 0.996536D+00 -0.001507 -0.003470 Vib (Bot) 6 0.801205D+00 -0.096256 -0.221638 Vib (Bot) 7 0.691269D+00 -0.160353 -0.369226 Vib (Bot) 8 0.492625D+00 -0.307484 -0.708007 Vib (Bot) 9 0.321382D+00 -0.492978 -1.135124 Vib (Bot) 10 0.293827D+00 -0.531909 -1.224765 Vib (Bot) 11 0.253671D+00 -0.595729 -1.371716 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.146174D+03 2.164870 4.984799 Vib (V=0) 1 0.264293D+01 0.422086 0.971889 Vib (V=0) 2 0.223064D+01 0.348429 0.802287 Vib (V=0) 3 0.208744D+01 0.319614 0.735938 Vib (V=0) 4 0.176628D+01 0.247059 0.568874 Vib (V=0) 5 0.161494D+01 0.208155 0.479296 Vib (V=0) 6 0.144442D+01 0.159694 0.367708 Vib (V=0) 7 0.135314D+01 0.131344 0.302430 Vib (V=0) 8 0.120191D+01 0.079872 0.183913 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033401 0.076908 Vib (V=0) 11 0.106067D+01 0.025580 0.058899 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640672D+06 5.806635 13.370272 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004146 -0.000001713 -0.000001000 2 6 -0.000001293 0.000001965 -0.000001044 3 6 0.000002376 0.000000019 -0.000000124 4 1 -0.000000385 0.000000227 -0.000000216 5 1 -0.000001558 0.000000109 -0.000001564 6 8 0.000002123 -0.000002308 0.000000428 7 8 0.000001364 0.000002393 0.000000093 8 1 -0.000000856 -0.000000300 0.000000079 9 1 -0.000001101 0.000000109 0.000000702 10 6 -0.000000786 -0.000000602 0.000001490 11 6 0.000000787 0.000001179 -0.000000262 12 6 -0.000000002 0.000000034 0.000002030 13 6 -0.000000107 0.000000613 0.000000566 14 6 -0.000001057 -0.000002862 -0.000000315 15 6 0.000001205 0.000001214 0.000002740 16 1 0.000000706 0.000000217 -0.000000468 17 1 -0.000000225 0.000000040 -0.000001552 18 1 0.000000193 -0.000000372 0.000000789 19 1 -0.000000199 0.000000474 0.000000476 20 1 0.000000555 -0.000000196 -0.000001833 21 1 0.000000878 -0.000000187 -0.000000692 22 1 0.000000818 0.000001060 0.000000678 23 1 0.000000710 -0.000001111 -0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004146 RMS 0.000001223 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002603 RMS 0.000000606 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 --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12444 0.12617 0.15481 0.16307 Eigenvalues --- 0.18370 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30787 0.32286 Eigenvalues --- 0.32448 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38370 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D11 1 0.56539 0.56537 -0.16959 0.16959 0.14496 D23 D6 D8 R1 D51 1 -0.14495 -0.11838 0.11838 -0.11436 -0.11054 Angle between quadratic step and forces= 75.92 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006759 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R2 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R3 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R4 4.37582 0.00000 0.00000 0.00007 0.00007 4.37589 R5 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R6 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R7 4.37594 0.00000 0.00000 -0.00005 -0.00005 4.37590 R8 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R9 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R10 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R11 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R12 4.44153 0.00000 0.00000 -0.00038 -0.00038 4.44116 R13 4.44166 0.00000 0.00000 -0.00051 -0.00051 4.44116 R14 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R15 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R18 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R19 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R20 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R21 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R22 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R23 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R24 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R25 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R26 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R27 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 A1 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A2 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A3 1.86430 0.00000 0.00000 -0.00001 -0.00001 1.86429 A4 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A5 1.86552 0.00000 0.00000 0.00005 0.00005 1.86557 A6 1.54418 0.00000 0.00000 -0.00004 -0.00004 1.54414 A7 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A8 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A9 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A10 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A11 1.86553 0.00000 0.00000 0.00005 0.00005 1.86557 A12 1.54416 0.00000 0.00000 -0.00003 -0.00003 1.54413 A13 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A14 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A15 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A16 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A17 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A18 1.87432 0.00000 0.00000 -0.00001 -0.00001 1.87432 A19 1.82374 0.00000 0.00000 0.00024 0.00024 1.82398 A20 1.82380 0.00000 0.00000 0.00019 0.00019 1.82398 A21 1.05540 0.00000 0.00000 0.00013 0.00013 1.05553 A22 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A23 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A24 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A25 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A26 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A27 1.72737 0.00000 0.00000 -0.00003 -0.00003 1.72734 A28 1.63578 0.00000 0.00000 0.00000 0.00000 1.63579 A29 1.73925 0.00000 0.00000 -0.00001 -0.00001 1.73924 A30 2.09876 0.00000 0.00000 0.00001 0.00001 2.09878 A31 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A32 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A33 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A34 1.87946 0.00000 0.00000 0.00001 0.00001 1.87947 A35 1.91101 0.00000 0.00000 -0.00001 -0.00001 1.91100 A36 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A37 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A38 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A39 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A40 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A41 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A42 1.87948 0.00000 0.00000 -0.00001 -0.00001 1.87947 A43 1.91099 0.00000 0.00000 0.00001 0.00001 1.91100 A44 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A45 1.63572 0.00000 0.00000 0.00006 0.00006 1.63578 A46 1.72735 0.00000 0.00000 -0.00002 -0.00002 1.72734 A47 1.73929 0.00000 0.00000 -0.00005 -0.00005 1.73924 A48 2.09878 0.00000 0.00000 -0.00001 -0.00001 2.09878 A49 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A50 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A53 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A54 2.15580 0.00000 0.00000 -0.00012 -0.00012 2.15568 A55 2.15573 0.00000 0.00000 -0.00005 -0.00005 2.15568 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 2.50766 0.00000 0.00000 -0.00001 -0.00001 2.50765 D3 -2.00971 0.00000 0.00000 -0.00005 -0.00005 -2.00976 D4 -2.50765 0.00000 0.00000 0.00001 0.00001 -2.50764 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 1.76583 0.00000 0.00000 -0.00005 -0.00005 1.76578 D7 2.00970 0.00000 0.00000 0.00006 0.00006 2.00976 D8 -1.76582 0.00000 0.00000 0.00004 0.00004 -1.76578 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 0.09876 0.00000 0.00000 0.00017 0.00017 0.09893 D11 2.69562 0.00000 0.00000 0.00017 0.00017 2.69580 D12 -1.91016 0.00000 0.00000 0.00015 0.00015 -1.91001 D13 0.98652 0.00000 0.00000 0.00000 0.00000 0.98652 D14 -1.13273 0.00000 0.00000 -0.00001 -0.00001 -1.13274 D15 3.11378 0.00000 0.00000 -0.00002 -0.00002 3.11376 D16 3.02078 0.00000 0.00000 0.00002 0.00002 3.02080 D17 0.90153 0.00000 0.00000 0.00001 0.00001 0.90154 D18 -1.13514 0.00000 0.00000 0.00000 0.00000 -1.13514 D19 -1.25622 0.00000 0.00000 0.00000 0.00000 -1.25621 D20 2.90772 0.00000 0.00000 -0.00001 -0.00001 2.90771 D21 0.87104 0.00000 0.00000 -0.00002 -0.00002 0.87103 D22 -0.09875 0.00000 0.00000 -0.00018 -0.00018 -0.09893 D23 -2.69563 0.00000 0.00000 -0.00017 -0.00017 -2.69580 D24 1.91016 0.00000 0.00000 -0.00015 -0.00015 1.91000 D25 1.13276 0.00000 0.00000 -0.00002 -0.00002 1.13274 D26 -0.98649 0.00000 0.00000 -0.00002 -0.00002 -0.98652 D27 -3.11376 0.00000 0.00000 0.00000 0.00000 -3.11376 D28 -0.90150 0.00000 0.00000 -0.00004 -0.00004 -0.90154 D29 -3.02075 0.00000 0.00000 -0.00005 -0.00005 -3.02080 D30 1.13517 0.00000 0.00000 -0.00002 -0.00002 1.13514 D31 -2.90769 0.00000 0.00000 -0.00003 -0.00003 -2.90771 D32 1.25625 0.00000 0.00000 -0.00003 -0.00003 1.25622 D33 -0.87102 0.00000 0.00000 -0.00001 -0.00001 -0.87103 D34 2.59462 0.00000 0.00000 -0.00010 -0.00010 2.59452 D35 -2.59463 0.00000 0.00000 0.00011 0.00011 -2.59452 D36 -1.57637 0.00000 0.00000 -0.00009 -0.00009 -1.57646 D37 -0.48243 0.00000 0.00000 0.00011 0.00011 -0.48232 D38 0.48242 0.00000 0.00000 -0.00010 -0.00010 0.48232 D39 1.57636 0.00000 0.00000 0.00010 0.00010 1.57646 D40 -2.24064 0.00000 0.00000 -0.00027 -0.00027 -2.24092 D41 1.92749 0.00000 0.00000 -0.00029 -0.00029 1.92720 D42 -0.15812 0.00000 0.00000 -0.00027 -0.00027 -0.15839 D43 2.24064 0.00000 0.00000 0.00028 0.00028 2.24092 D44 -1.92749 0.00000 0.00000 0.00029 0.00029 -1.92720 D45 0.15811 0.00000 0.00000 0.00028 0.00028 0.15839 D46 1.26772 0.00000 0.00000 0.00005 0.00005 1.26777 D47 -0.45436 0.00000 0.00000 -0.00006 -0.00006 -0.45443 D48 -1.26757 0.00000 0.00000 -0.00020 -0.00020 -1.26777 D49 0.45442 0.00000 0.00000 0.00000 0.00000 0.45443 D50 -1.13884 0.00000 0.00000 0.00000 0.00000 -1.13883 D51 0.60094 0.00000 0.00000 -0.00001 -0.00001 0.60093 D52 -2.99634 0.00000 0.00000 0.00004 0.00004 -2.99630 D53 1.75997 0.00000 0.00000 -0.00005 -0.00005 1.75993 D54 -2.78344 0.00000 0.00000 -0.00006 -0.00006 -2.78350 D55 -0.09753 0.00000 0.00000 -0.00001 -0.00001 -0.09754 D56 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D57 2.90009 0.00000 0.00000 -0.00006 -0.00006 2.90002 D58 -2.90006 0.00000 0.00000 0.00004 0.00004 -2.90002 D59 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D60 1.22216 0.00000 0.00000 0.00003 0.00003 1.22219 D61 -2.95584 0.00000 0.00000 0.00003 0.00003 -2.95582 D62 -0.95866 0.00000 0.00000 0.00002 0.00002 -0.95864 D63 -0.56927 0.00000 0.00000 0.00006 0.00006 -0.56921 D64 1.53591 0.00000 0.00000 0.00006 0.00006 1.53597 D65 -2.75010 0.00000 0.00000 0.00006 0.00006 -2.75004 D66 3.01199 0.00000 0.00000 0.00001 0.00001 3.01200 D67 -1.16601 0.00000 0.00000 0.00001 0.00001 -1.16600 D68 0.83117 0.00000 0.00000 0.00001 0.00001 0.83118 D69 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D70 2.08928 0.00000 0.00000 -0.00009 -0.00009 2.08918 D71 -2.15990 0.00000 0.00000 -0.00009 -0.00009 -2.15999 D72 -2.08909 0.00000 0.00000 -0.00009 -0.00009 -2.08918 D73 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D74 2.03412 0.00000 0.00000 -0.00010 -0.00010 2.03401 D75 2.16009 0.00000 0.00000 -0.00009 -0.00009 2.15999 D76 -2.03390 0.00000 0.00000 -0.00011 -0.00011 -2.03401 D77 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D78 1.77119 0.00000 0.00000 0.00005 0.00005 1.77124 D79 -0.42037 0.00000 0.00000 0.00005 0.00005 -0.42032 D80 -2.49229 0.00000 0.00000 0.00005 0.00005 -2.49224 D81 -1.22223 0.00000 0.00000 0.00005 0.00005 -1.22219 D82 0.56914 0.00000 0.00000 0.00006 0.00006 0.56921 D83 -3.01208 0.00000 0.00000 0.00007 0.00007 -3.01200 D84 2.95576 0.00000 0.00000 0.00006 0.00006 2.95582 D85 -1.53605 0.00000 0.00000 0.00007 0.00007 -1.53598 D86 1.16591 0.00000 0.00000 0.00009 0.00009 1.16600 D87 0.95858 0.00000 0.00000 0.00006 0.00006 0.95864 D88 2.74996 0.00000 0.00000 0.00008 0.00008 2.75003 D89 -0.83126 0.00000 0.00000 0.00009 0.00009 -0.83118 D90 0.42023 0.00000 0.00000 0.00009 0.00009 0.42031 D91 -1.77132 0.00000 0.00000 0.00008 0.00008 -1.77124 D92 2.49215 0.00000 0.00000 0.00008 0.00008 2.49223 D93 1.13879 0.00000 0.00000 0.00004 0.00004 1.13883 D94 -1.76003 0.00000 0.00000 0.00010 0.00010 -1.75993 D95 -0.60091 0.00000 0.00000 -0.00002 -0.00002 -0.60092 D96 2.78346 0.00000 0.00000 0.00004 0.00004 2.78350 D97 2.99633 0.00000 0.00000 -0.00003 -0.00003 2.99630 D98 0.09751 0.00000 0.00000 0.00002 0.00002 0.09754 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000521 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-1.218207D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3929 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0773 -DE/DX = 0.0 ! ! R4 R(1,11) 2.3156 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3929 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,14) 2.3157 -DE/DX = 0.0 ! ! R8 R(3,4) 1.098 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0987 -DE/DX = 0.0 ! ! R10 R(3,6) 1.4244 -DE/DX = 0.0 ! ! R11 R(3,7) 1.4244 -DE/DX = 0.0 ! ! R12 R(5,22) 2.3504 -DE/DX = 0.0 ! ! R13 R(5,23) 2.3504 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3866 -DE/DX = 0.0 ! ! R15 R(10,15) 1.4078 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0883 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5151 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0891 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5582 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0989 -DE/DX = 0.0 ! ! R21 R(12,23) 1.0955 -DE/DX = 0.0 ! ! R22 R(13,14) 1.5151 -DE/DX = 0.0 ! ! R23 R(13,19) 1.0989 -DE/DX = 0.0 ! ! R24 R(13,22) 1.0955 -DE/DX = 0.0 ! ! R25 R(14,15) 1.3866 -DE/DX = 0.0 ! ! R26 R(14,20) 1.0891 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0883 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.9928 -DE/DX = 0.0 ! ! A2 A(2,1,8) 127.1118 -DE/DX = 0.0 ! ! A3 A(2,1,11) 106.8167 -DE/DX = 0.0 ! ! A4 A(6,1,8) 114.278 -DE/DX = 0.0 ! ! A5 A(6,1,11) 106.8864 -DE/DX = 0.0 ! ! A6 A(8,1,11) 88.4748 -DE/DX = 0.0 ! ! A7 A(1,2,7) 108.9926 -DE/DX = 0.0 ! ! A8 A(1,2,9) 127.1124 -DE/DX = 0.0 ! ! A9 A(1,2,14) 106.816 -DE/DX = 0.0 ! ! A10 A(7,2,9) 114.2783 -DE/DX = 0.0 ! ! A11 A(7,2,14) 106.8868 -DE/DX = 0.0 ! ! A12 A(9,2,14) 88.4741 -DE/DX = 0.0 ! ! A13 A(4,3,5) 110.0598 -DE/DX = 0.0 ! ! A14 A(4,3,6) 109.7872 -DE/DX = 0.0 ! ! A15 A(4,3,7) 109.7873 -DE/DX = 0.0 ! ! A16 A(5,3,6) 109.8871 -DE/DX = 0.0 ! ! A17 A(5,3,7) 109.887 -DE/DX = 0.0 ! ! A18 A(6,3,7) 107.3909 -DE/DX = 0.0 ! ! A19 A(3,5,22) 104.4928 -DE/DX = 0.0 ! ! A20 A(3,5,23) 104.4958 -DE/DX = 0.0 ! ! A21 A(22,5,23) 60.47 -DE/DX = 0.0 ! ! A22 A(1,6,3) 106.8831 -DE/DX = 0.0 ! ! A23 A(2,7,3) 106.8831 -DE/DX = 0.0 ! ! A24 A(11,10,15) 118.4538 -DE/DX = 0.0 ! ! A25 A(11,10,16) 120.286 -DE/DX = 0.0 ! ! A26 A(15,10,16) 119.7792 -DE/DX = 0.0 ! ! A27 A(1,11,10) 98.9709 -DE/DX = 0.0 ! ! A28 A(1,11,12) 93.7235 -DE/DX = 0.0 ! ! A29 A(1,11,17) 99.6518 -DE/DX = 0.0 ! ! A30 A(10,11,12) 120.2501 -DE/DX = 0.0 ! ! A31 A(10,11,17) 119.2223 -DE/DX = 0.0 ! ! A32 A(12,11,17) 115.5327 -DE/DX = 0.0 ! ! A33 A(11,12,13) 112.7307 -DE/DX = 0.0 ! ! A34 A(11,12,18) 107.6849 -DE/DX = 0.0 ! ! A35 A(11,12,23) 109.4928 -DE/DX = 0.0 ! ! A36 A(13,12,18) 109.2792 -DE/DX = 0.0 ! ! A37 A(13,12,23) 111.6645 -DE/DX = 0.0 ! ! A38 A(18,12,23) 105.6692 -DE/DX = 0.0 ! ! A39 A(12,13,14) 112.7305 -DE/DX = 0.0 ! ! A40 A(12,13,19) 109.2794 -DE/DX = 0.0 ! ! A41 A(12,13,22) 111.6649 -DE/DX = 0.0 ! ! A42 A(14,13,19) 107.686 -DE/DX = 0.0 ! ! A43 A(14,13,22) 109.4916 -DE/DX = 0.0 ! ! A44 A(19,13,22) 105.6692 -DE/DX = 0.0 ! ! A45 A(2,14,13) 93.7201 -DE/DX = 0.0 ! ! A46 A(2,14,15) 98.97 -DE/DX = 0.0 ! ! A47 A(2,14,20) 99.654 -DE/DX = 0.0 ! ! A48 A(13,14,15) 120.2513 -DE/DX = 0.0 ! ! A49 A(13,14,20) 115.5327 -DE/DX = 0.0 ! ! A50 A(15,14,20) 119.222 -DE/DX = 0.0 ! ! A51 A(10,15,14) 118.4541 -DE/DX = 0.0 ! ! A52 A(10,15,21) 119.7792 -DE/DX = 0.0 ! ! A53 A(14,15,21) 120.2858 -DE/DX = 0.0 ! ! A54 A(5,22,13) 123.5184 -DE/DX = 0.0 ! ! A55 A(5,23,12) 123.5144 -DE/DX = 0.0 ! ! D1 D(6,1,2,7) -0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 143.6783 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -115.1478 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) -143.6778 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 0.0009 -DE/DX = 0.0 ! ! D6 D(8,1,2,14) 101.1747 -DE/DX = 0.0 ! ! D7 D(11,1,2,7) 115.147 -DE/DX = 0.0 ! ! D8 D(11,1,2,9) -101.1743 -DE/DX = 0.0 ! ! D9 D(11,1,2,14) -0.0004 -DE/DX = 0.0 ! ! D10 D(2,1,6,3) 5.6585 -DE/DX = 0.0 ! ! D11 D(8,1,6,3) 154.4477 -DE/DX = 0.0 ! ! D12 D(11,1,6,3) -109.4439 -DE/DX = 0.0 ! ! D13 D(2,1,11,10) 56.5231 -DE/DX = 0.0 ! ! D14 D(2,1,11,12) -64.9009 -DE/DX = 0.0 ! ! D15 D(2,1,11,17) 178.4063 -DE/DX = 0.0 ! ! D16 D(6,1,11,10) 173.0782 -DE/DX = 0.0 ! ! D17 D(6,1,11,12) 51.6541 -DE/DX = 0.0 ! ! D18 D(6,1,11,17) -65.0387 -DE/DX = 0.0 ! ! D19 D(8,1,11,10) -71.976 -DE/DX = 0.0 ! ! D20 D(8,1,11,12) 166.5999 -DE/DX = 0.0 ! ! D21 D(8,1,11,17) 49.9071 -DE/DX = 0.0 ! ! D22 D(1,2,7,3) -5.6579 -DE/DX = 0.0 ! ! D23 D(9,2,7,3) -154.4483 -DE/DX = 0.0 ! ! D24 D(14,2,7,3) 109.4438 -DE/DX = 0.0 ! ! D25 D(1,2,14,13) 64.9024 -DE/DX = 0.0 ! ! D26 D(1,2,14,15) -56.5219 -DE/DX = 0.0 ! ! D27 D(1,2,14,20) -178.4051 -DE/DX = 0.0 ! ! D28 D(7,2,14,13) -51.6522 -DE/DX = 0.0 ! ! D29 D(7,2,14,15) -173.0765 -DE/DX = 0.0 ! ! D30 D(7,2,14,20) 65.0402 -DE/DX = 0.0 ! ! D31 D(9,2,14,13) -166.5981 -DE/DX = 0.0 ! ! D32 D(9,2,14,15) 71.9776 -DE/DX = 0.0 ! ! D33 D(9,2,14,20) -49.9057 -DE/DX = 0.0 ! ! D34 D(4,3,5,22) 148.6607 -DE/DX = 0.0 ! ! D35 D(4,3,5,23) -148.6612 -DE/DX = 0.0 ! ! D36 D(6,3,5,22) -90.3194 -DE/DX = 0.0 ! ! D37 D(6,3,5,23) -27.6412 -DE/DX = 0.0 ! ! D38 D(7,3,5,22) 27.6406 -DE/DX = 0.0 ! ! D39 D(7,3,5,23) 90.3188 -DE/DX = 0.0 ! ! D40 D(4,3,6,1) -128.3794 -DE/DX = 0.0 ! ! D41 D(5,3,6,1) 110.4368 -DE/DX = 0.0 ! ! D42 D(7,3,6,1) -9.0594 -DE/DX = 0.0 ! ! D43 D(4,3,7,2) 128.3791 -DE/DX = 0.0 ! ! D44 D(5,3,7,2) -110.4371 -DE/DX = 0.0 ! ! D45 D(6,3,7,2) 9.0591 -DE/DX = 0.0 ! ! D46 D(3,5,22,13) 72.6351 -DE/DX = 0.0 ! ! D47 D(23,5,22,13) -26.0332 -DE/DX = 0.0 ! ! D48 D(3,5,23,12) -72.6265 -DE/DX = 0.0 ! ! D49 D(22,5,23,12) 26.0366 -DE/DX = 0.0 ! ! D50 D(15,10,11,1) -65.2504 -DE/DX = 0.0 ! ! D51 D(15,10,11,12) 34.4312 -DE/DX = 0.0 ! ! D52 D(15,10,11,17) -171.6776 -DE/DX = 0.0 ! ! D53 D(16,10,11,1) 100.839 -DE/DX = 0.0 ! ! D54 D(16,10,11,12) -159.4793 -DE/DX = 0.0 ! ! D55 D(16,10,11,17) -5.5882 -DE/DX = 0.0 ! ! D56 D(11,10,15,14) 0.0005 -DE/DX = 0.0 ! ! D57 D(11,10,15,21) 166.1626 -DE/DX = 0.0 ! ! D58 D(16,10,15,14) -166.1614 -DE/DX = 0.0 ! ! D59 D(16,10,15,21) 0.0008 -DE/DX = 0.0 ! ! D60 D(1,11,12,13) 70.0246 -DE/DX = 0.0 ! ! D61 D(1,11,12,18) -169.3574 -DE/DX = 0.0 ! ! D62 D(1,11,12,23) -54.9274 -DE/DX = 0.0 ! ! D63 D(10,11,12,13) -32.6168 -DE/DX = 0.0 ! ! D64 D(10,11,12,18) 88.0012 -DE/DX = 0.0 ! ! D65 D(10,11,12,23) -157.5688 -DE/DX = 0.0 ! ! D66 D(17,11,12,13) 172.5743 -DE/DX = 0.0 ! ! D67 D(17,11,12,18) -66.8077 -DE/DX = 0.0 ! ! D68 D(17,11,12,23) 47.6223 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) 0.0047 -DE/DX = 0.0 ! ! D70 D(11,12,13,19) 119.7068 -DE/DX = 0.0 ! ! D71 D(11,12,13,22) -123.7529 -DE/DX = 0.0 ! ! D72 D(18,12,13,14) -119.6962 -DE/DX = 0.0 ! ! D73 D(18,12,13,19) 0.006 -DE/DX = 0.0 ! ! D74 D(18,12,13,22) 116.5463 -DE/DX = 0.0 ! ! D75 D(23,12,13,14) 123.7638 -DE/DX = 0.0 ! ! D76 D(23,12,13,19) -116.5341 -DE/DX = 0.0 ! ! D77 D(23,12,13,22) 0.0063 -DE/DX = 0.0 ! ! D78 D(11,12,23,5) 101.4819 -DE/DX = 0.0 ! ! D79 D(13,12,23,5) -24.0855 -DE/DX = 0.0 ! ! D80 D(18,12,23,5) -142.7975 -DE/DX = 0.0 ! ! D81 D(12,13,14,2) -70.0289 -DE/DX = 0.0 ! ! D82 D(12,13,14,15) 32.6095 -DE/DX = 0.0 ! ! D83 D(12,13,14,20) -172.5793 -DE/DX = 0.0 ! ! D84 D(19,13,14,2) 169.3524 -DE/DX = 0.0 ! ! D85 D(19,13,14,15) -88.0092 -DE/DX = 0.0 ! ! D86 D(19,13,14,20) 66.802 -DE/DX = 0.0 ! ! D87 D(22,13,14,2) 54.9224 -DE/DX = 0.0 ! ! D88 D(22,13,14,15) 157.5609 -DE/DX = 0.0 ! ! D89 D(22,13,14,20) -47.6279 -DE/DX = 0.0 ! ! D90 D(12,13,22,5) 24.0773 -DE/DX = 0.0 ! ! D91 D(14,13,22,5) -101.4891 -DE/DX = 0.0 ! ! D92 D(19,13,22,5) 142.7896 -DE/DX = 0.0 ! ! D93 D(2,14,15,10) 65.2478 -DE/DX = 0.0 ! ! D94 D(2,14,15,21) -100.842 -DE/DX = 0.0 ! ! D95 D(13,14,15,10) -34.4296 -DE/DX = 0.0 ! ! D96 D(13,14,15,21) 159.4806 -DE/DX = 0.0 ! ! D97 D(20,14,15,10) 171.6769 -DE/DX = 0.0 ! ! 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0.00000100|||@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 20 minutes 2.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 16:08:57 2016.