Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12380. 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 06-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo T S Opti TS B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 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=1,24=100,25=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=3,28=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.30031 -0.57276 0. C -3.03347 0.12924 -1.35455 C -3.0335 -1.27156 -1.35597 H -1.44279 -0.57382 1.0883 H -3.29303 0.84594 -2.11039 H -3.29461 -1.98719 -2.11218 H -0.25849 -0.57269 -0.34733 O -1.96477 -1.73716 -0.55872 O -1.96425 0.59292 -0.55648 C -5.68466 0.1323 -1.06115 C -5.68554 -1.27406 -1.06193 C -4.75705 -1.92682 -0.25855 C -4.36515 -1.34346 1.075 C -4.36455 0.1975 1.076 C -4.75496 0.78289 -0.2572 H -6.27899 0.67818 -1.78692 H -6.28047 -1.8183 -1.78847 H -4.59808 -3.00065 -0.35221 H -5.08351 -1.71546 1.83524 H -5.08328 0.56908 1.83608 H -4.59529 1.85682 -0.34912 H -3.37309 0.58675 1.38326 H -3.37372 -1.73387 1.38099 Add virtual bond connecting atoms C12 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C15 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms H22 and H4 Dist= 4.29D+00. Add virtual bond connecting atoms H23 and H4 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0976 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0982 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4524 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4523 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4008 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0735 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4125 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.1436 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0734 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4123 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.1458 calculate D2E/DX2 analytically ! ! R12 R(4,22) 2.2716 calculate D2E/DX2 analytically ! ! R13 R(4,23) 2.2715 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4064 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3907 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0853 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3905 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0854 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5074 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0896 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.541 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.1101 calculate D2E/DX2 analytically ! ! R23 R(13,23) 1.1086 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5075 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.1101 calculate D2E/DX2 analytically ! ! R26 R(14,22) 1.1086 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0896 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 115.8968 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.7394 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.7446 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.2029 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.2072 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.6739 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.8302 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.1997 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 107.7842 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.2046 calculate D2E/DX2 analytically ! ! A11 A(5,2,15) 87.8611 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 102.6254 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.8683 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.213 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 107.7506 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 111.2223 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 87.7837 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 102.6184 calculate D2E/DX2 analytically ! ! A19 A(1,4,22) 103.8021 calculate D2E/DX2 analytically ! ! A20 A(1,4,23) 103.8043 calculate D2E/DX2 analytically ! ! A21 A(22,4,23) 61.4348 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 107.4008 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 107.4014 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 117.9412 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 120.1483 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 121.1565 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 117.9494 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 120.1428 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 121.155 calculate D2E/DX2 analytically ! ! A30 A(3,12,11) 95.5954 calculate D2E/DX2 analytically ! ! A31 A(3,12,13) 97.2066 calculate D2E/DX2 analytically ! ! A32 A(3,12,18) 98.0369 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 120.2013 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 120.691 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 114.8045 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 112.8095 calculate D2E/DX2 analytically ! ! A37 A(12,13,19) 107.9339 calculate D2E/DX2 analytically ! ! A38 A(12,13,23) 109.9008 calculate D2E/DX2 analytically ! ! A39 A(14,13,19) 109.5674 calculate D2E/DX2 analytically ! ! A40 A(14,13,23) 110.588 calculate D2E/DX2 analytically ! ! A41 A(19,13,23) 105.7638 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 112.8089 calculate D2E/DX2 analytically ! ! A43 A(13,14,20) 109.5673 calculate D2E/DX2 analytically ! ! A44 A(13,14,22) 110.5888 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 107.9311 calculate D2E/DX2 analytically ! ! A46 A(15,14,22) 109.9006 calculate D2E/DX2 analytically ! ! A47 A(20,14,22) 105.7669 calculate D2E/DX2 analytically ! ! A48 A(2,15,10) 95.6408 calculate D2E/DX2 analytically ! ! A49 A(2,15,14) 97.2581 calculate D2E/DX2 analytically ! ! A50 A(2,15,21) 98.0294 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 120.1807 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 120.6827 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 114.7964 calculate D2E/DX2 analytically ! ! A54 A(4,22,14) 122.9979 calculate D2E/DX2 analytically ! ! A55 A(4,23,13) 123.0108 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,22) 148.2643 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,23) -148.2653 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,22) -89.6357 calculate D2E/DX2 analytically ! ! D4 D(8,1,4,23) -26.1653 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,22) 26.1546 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,23) 89.625 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 113.8743 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -119.4666 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) -3.245 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -113.8613 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 119.4732 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) 3.2544 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) -0.1276 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) 145.675 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,12) -103.5645 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) -145.7867 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) 0.0159 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,12) 110.7764 calculate D2E/DX2 analytically ! ! D19 D(15,2,3,6) 103.4344 calculate D2E/DX2 analytically ! ! D20 D(15,2,3,8) -110.763 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,12) -0.0026 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) -2.0668 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) -155.2678 calculate D2E/DX2 analytically ! ! D24 D(15,2,9,1) 112.1027 calculate D2E/DX2 analytically ! ! D25 D(3,2,15,10) -58.2636 calculate D2E/DX2 analytically ! ! D26 D(3,2,15,14) 63.1918 calculate D2E/DX2 analytically ! ! D27 D(3,2,15,21) 179.6109 calculate D2E/DX2 analytically ! ! D28 D(5,2,15,10) 75.2798 calculate D2E/DX2 analytically ! ! D29 D(5,2,15,14) -163.2649 calculate D2E/DX2 analytically ! ! D30 D(5,2,15,21) -46.8457 calculate D2E/DX2 analytically ! ! D31 D(9,2,15,10) -173.4631 calculate D2E/DX2 analytically ! ! D32 D(9,2,15,14) -52.0077 calculate D2E/DX2 analytically ! ! D33 D(9,2,15,21) 64.4114 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) 2.0414 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) 155.3622 calculate D2E/DX2 analytically ! ! D36 D(12,3,8,1) -112.0919 calculate D2E/DX2 analytically ! ! D37 D(2,3,12,11) 58.2657 calculate D2E/DX2 analytically ! ! D38 D(2,3,12,13) -63.1914 calculate D2E/DX2 analytically ! ! D39 D(2,3,12,18) -179.6091 calculate D2E/DX2 analytically ! ! D40 D(6,3,12,11) -75.2789 calculate D2E/DX2 analytically ! ! D41 D(6,3,12,13) 163.2641 calculate D2E/DX2 analytically ! ! D42 D(6,3,12,18) 46.8463 calculate D2E/DX2 analytically ! ! D43 D(8,3,12,11) 173.4636 calculate D2E/DX2 analytically ! ! D44 D(8,3,12,13) 52.0065 calculate D2E/DX2 analytically ! ! D45 D(8,3,12,18) -64.4113 calculate D2E/DX2 analytically ! ! D46 D(1,4,22,14) 69.2687 calculate D2E/DX2 analytically ! ! D47 D(23,4,22,14) -29.1269 calculate D2E/DX2 analytically ! ! D48 D(1,4,23,13) -69.2953 calculate D2E/DX2 analytically ! ! D49 D(22,4,23,13) 29.0967 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,12) 0.0178 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,17) -170.159 calculate D2E/DX2 analytically ! ! D52 D(16,10,11,12) 170.1867 calculate D2E/DX2 analytically ! ! D53 D(16,10,11,17) 0.0099 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,2) 66.4849 calculate D2E/DX2 analytically ! ! D55 D(11,10,15,14) -35.3038 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,21) 169.3005 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,2) -103.5799 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,14) 154.6314 calculate D2E/DX2 analytically ! ! D59 D(16,10,15,21) -0.7643 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,3) -66.4484 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,13) 35.2562 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,18) -169.2462 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,3) 103.624 calculate D2E/DX2 analytically ! ! D64 D(17,11,12,13) -154.6714 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,18) 0.8262 calculate D2E/DX2 analytically ! ! D66 D(3,12,13,14) 67.2273 calculate D2E/DX2 analytically ! ! D67 D(3,12,13,19) -171.5748 calculate D2E/DX2 analytically ! ! D68 D(3,12,13,23) -56.6869 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) -33.5685 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,19) 87.6293 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,23) -157.4828 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,14) 169.5657 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,19) -69.2365 calculate D2E/DX2 analytically ! ! D74 D(18,12,13,23) 45.6514 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,15) -0.0457 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,20) 120.2153 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,22) -123.5801 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,15) -120.3107 calculate D2E/DX2 analytically ! ! D79 D(19,13,14,20) -0.0497 calculate D2E/DX2 analytically ! ! D80 D(19,13,14,22) 116.1549 calculate D2E/DX2 analytically ! ! D81 D(23,13,14,15) 123.4889 calculate D2E/DX2 analytically ! ! D82 D(23,13,14,20) -116.2501 calculate D2E/DX2 analytically ! ! D83 D(23,13,14,22) -0.0455 calculate D2E/DX2 analytically ! ! D84 D(12,13,23,4) 98.6949 calculate D2E/DX2 analytically ! ! D85 D(14,13,23,4) -26.5029 calculate D2E/DX2 analytically ! ! D86 D(19,13,23,4) -145.0438 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,2) -67.2288 calculate D2E/DX2 analytically ! ! D88 D(13,14,15,10) 33.6476 calculate D2E/DX2 analytically ! ! D89 D(13,14,15,21) -169.5826 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,2) 171.5759 calculate D2E/DX2 analytically ! ! D91 D(20,14,15,10) -87.5477 calculate D2E/DX2 analytically ! ! D92 D(20,14,15,21) 69.222 calculate D2E/DX2 analytically ! ! D93 D(22,14,15,2) 56.6859 calculate D2E/DX2 analytically ! ! D94 D(22,14,15,10) 157.5623 calculate D2E/DX2 analytically ! ! D95 D(22,14,15,21) -45.6679 calculate D2E/DX2 analytically ! ! D96 D(13,14,22,4) 26.5732 calculate D2E/DX2 analytically ! ! D97 D(15,14,22,4) -98.6243 calculate D2E/DX2 analytically ! ! D98 D(20,14,22,4) 145.1161 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 -1.300310 -0.572755 0.000000 2 6 0 -3.033467 0.129243 -1.354546 3 6 0 -3.033502 -1.271562 -1.355966 4 1 0 -1.442793 -0.573819 1.088299 5 1 0 -3.293030 0.845937 -2.110392 6 1 0 -3.294609 -1.987186 -2.112175 7 1 0 -0.258488 -0.572689 -0.347333 8 8 0 -1.964769 -1.737156 -0.558721 9 8 0 -1.964252 0.592921 -0.556479 10 6 0 -5.684662 0.132305 -1.061148 11 6 0 -5.685539 -1.274055 -1.061930 12 6 0 -4.757049 -1.926818 -0.258549 13 6 0 -4.365153 -1.343455 1.075004 14 6 0 -4.364554 0.197496 1.075995 15 6 0 -4.754957 0.782895 -0.257200 16 1 0 -6.278994 0.678178 -1.786922 17 1 0 -6.280473 -1.818302 -1.788471 18 1 0 -4.598084 -3.000648 -0.352205 19 1 0 -5.083510 -1.715464 1.835238 20 1 0 -5.083278 0.569082 1.836080 21 1 0 -4.595295 1.856820 -0.349119 22 1 0 -3.373086 0.586754 1.383262 23 1 0 -3.373717 -1.733873 1.380990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308989 0.000000 3 C 2.308881 1.400806 0.000000 4 H 1.097587 2.998672 2.998605 0.000000 5 H 3.230693 1.073465 2.262811 3.958625 0.000000 6 H 3.230964 2.263066 1.073381 3.958518 2.833124 7 H 1.098195 3.034418 3.034216 1.861080 3.785409 8 O 1.452413 2.293229 1.412292 2.082903 3.293073 9 O 1.452339 1.412490 2.293201 2.082906 2.060173 10 C 4.565708 2.667382 3.014367 4.807514 2.707413 11 C 4.566153 3.014690 2.668289 4.807776 3.364185 12 C 3.721475 2.898160 2.145763 3.824774 3.641544 13 C 3.338094 3.137665 2.772738 3.022036 4.011188 14 C 3.337760 2.771999 3.137557 3.021881 3.423697 15 C 3.720017 2.143585 2.896806 3.823803 2.361255 16 H 5.435551 3.319898 3.810568 5.763960 3.008115 17 H 5.436179 3.811072 3.320965 5.764347 4.015796 18 H 4.110234 3.639908 2.538738 4.233251 4.426127 19 H 4.357348 4.216674 3.818817 3.887942 5.033348 20 H 4.357273 3.817758 4.216481 3.888255 4.342382 21 H 4.108728 2.536673 3.638642 4.232310 2.412439 22 H 2.748504 2.796471 3.327465 2.271555 3.504169 23 H 2.748517 3.327180 2.796499 2.271533 4.341852 6 7 8 9 10 6 H 0.000000 7 H 3.785961 0.000000 8 O 2.060148 2.076551 0.000000 9 O 3.293477 2.076540 2.330078 0.000000 10 C 3.362923 5.518144 4.193438 3.782632 0.000000 11 C 2.707049 5.518645 3.783095 4.193931 1.406360 12 C 2.361843 4.698787 2.814765 3.773269 2.396793 13 C 3.423239 4.413821 2.930171 3.489357 2.912407 14 C 4.010243 4.413482 3.489146 2.929639 2.512830 15 C 3.639629 4.697230 3.771833 2.813129 1.390666 16 H 4.014537 6.315345 5.094591 4.487567 1.085337 17 H 3.008104 6.316069 4.488226 5.095249 2.165377 18 H 2.413223 4.972635 2.928038 4.460105 3.390965 19 H 4.342358 5.417600 3.931673 4.558368 3.487791 20 H 5.032153 5.417521 4.558388 3.931060 2.991048 21 H 4.424538 4.970957 4.458729 2.926231 2.160476 22 H 4.341590 3.746997 3.339942 2.397383 3.394856 23 H 3.503231 3.747012 2.397420 3.339813 3.845403 11 12 13 14 15 11 C 0.000000 12 C 1.390545 0.000000 13 C 2.512911 1.507401 0.000000 14 C 2.912248 2.539246 1.540951 0.000000 15 C 2.396793 2.709714 2.539307 1.507486 0.000000 16 H 2.165414 3.382047 3.992544 3.477417 2.161875 17 H 1.085363 2.161772 3.477559 3.992412 3.382043 18 H 2.160415 1.089565 2.199425 3.510330 3.787985 19 H 2.991799 2.129599 1.110128 2.180083 3.275369 20 H 3.486880 3.274662 2.180078 1.110121 2.129632 21 H 3.391034 3.788177 3.510392 2.199443 1.089613 22 H 3.845649 3.305895 2.192014 1.108577 2.153870 23 H 3.394674 2.153816 1.108602 2.192023 3.305391 16 17 18 19 20 16 H 0.000000 17 H 2.496481 0.000000 18 H 4.291577 2.508233 0.000000 19 H 4.503193 3.817665 2.583069 0.000000 20 H 3.816776 4.502249 4.215089 2.284546 0.000000 21 H 2.508250 4.291629 4.857470 4.215564 2.582923 22 H 4.301480 4.929207 4.169163 2.903453 1.769213 23 H 4.928924 4.301377 2.471388 1.769201 2.904016 21 22 23 21 H 0.000000 22 H 2.471438 0.000000 23 H 4.168766 2.320628 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361430 -0.000812 0.358956 2 6 0 0.628273 0.701186 -0.995590 3 6 0 0.628238 -0.699619 -0.997010 4 1 0 2.218947 -0.001876 1.447255 5 1 0 0.368710 1.417880 -1.751436 6 1 0 0.367131 -1.415243 -1.753219 7 1 0 3.403252 -0.000746 0.011623 8 8 0 1.696971 -1.165213 -0.199765 9 8 0 1.697488 1.164864 -0.197523 10 6 0 -2.022922 0.704248 -0.702192 11 6 0 -2.023799 -0.702112 -0.702974 12 6 0 -1.095309 -1.354875 0.100407 13 6 0 -0.703413 -0.771512 1.433960 14 6 0 -0.702814 0.769439 1.434951 15 6 0 -1.093217 1.354838 0.101756 16 1 0 -2.617254 1.250121 -1.427966 17 1 0 -2.618733 -1.246359 -1.429515 18 1 0 -0.936344 -2.428705 0.006751 19 1 0 -1.421770 -1.143521 2.194194 20 1 0 -1.421538 1.141025 2.195036 21 1 0 -0.933555 2.428763 0.009837 22 1 0 0.288654 1.158697 1.742218 23 1 0 0.288023 -1.161930 1.739946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999802 1.0978186 1.0231977 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.462456051164 -0.001534319475 0.678328441574 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.462456051164 -0.001534319475 0.678328441574 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.462456051164 -0.001534319475 0.678328441574 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.462456051164 -0.001534319475 0.678328441574 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.187263934803 1.325049544968 -1.881392532821 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.187263934803 1.325049544968 -1.881392532821 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.187263934803 1.325049544968 -1.881392532821 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.187263934803 1.325049544968 -1.881392532821 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.187197876336 -1.322088270611 -1.884075943930 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.187197876336 -1.322088270611 -1.884075943930 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.187197876336 -1.322088270611 -1.884075943930 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.187197876336 -1.322088270611 -1.884075943930 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.193202202634 -0.003544996416 2.734915502268 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.193202202634 -0.003544996416 2.734915502268 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.696760908646 2.679404910866 -3.309734471458 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.696760908646 2.679404910866 -3.309734471458 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.693777196821 -2.674421660006 -3.313103853153 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.693777196821 -2.674421660006 -3.313103853153 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.431214310375 -0.001409536604 0.021964194661 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.431214310375 -0.001409536604 0.021964194661 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.206810582751 -2.201933357205 -0.377501233118 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 3.206810582751 -2.201933357205 -0.377501233118 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 3.206810582751 -2.201933357205 -0.377501233118 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.206810582751 -2.201933357205 -0.377501233118 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.207787434851 2.201274041361 -0.373264467128 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 3.207787434851 2.201274041361 -0.373264467128 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 3.207787434851 2.201274041361 -0.373264467128 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.207787434851 2.201274041361 -0.373264467128 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -3.822768540252 1.330835731291 -1.326950664885 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -3.822768540252 1.330835731291 -1.326950664885 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -3.822768540252 1.330835731291 -1.326950664885 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -3.822768540252 1.330835731291 -1.326950664885 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.824425747798 -1.326799513006 -1.328428430721 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -3.824425747798 -1.326799513006 -1.328428430721 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -3.824425747798 -1.326799513006 -1.328428430721 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.824425747798 -1.326799513006 -1.328428430721 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -2.069833892488 -2.560342758369 0.189741639643 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -2.069833892488 -2.560342758369 0.189741639643 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -2.069833892488 -2.560342758369 0.189741639643 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -2.069833892488 -2.560342758369 0.189741639643 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.329257814041 -1.457946429385 2.709791593331 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -1.329257814041 -1.457946429385 2.709791593331 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -1.329257814041 -1.457946429385 2.709791593331 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.329257814041 -1.457946429385 2.709791593331 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -1.328125958234 1.454028944847 2.711664311929 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 -1.328125958234 1.454028944847 2.711664311929 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 -1.328125958234 1.454028944847 2.711664311929 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -1.328125958234 1.454028944847 2.711664311929 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -2.065880743937 2.560272710473 0.192290880196 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 -2.065880743937 2.560272710473 0.192290880196 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 -2.065880743937 2.560272710473 0.192290880196 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -2.065880743937 2.560272710473 0.192290880196 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -4.945893284196 2.362386169859 -2.698464759254 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -4.945893284196 2.362386169859 -2.698464759254 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -4.948688043101 -2.355277326454 -2.701391945034 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -4.948688043101 -2.355277326454 -2.701391945034 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -1.769433514954 -4.589587362346 0.012757448941 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -1.769433514954 -4.589587362346 0.012757448941 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -2.686755787920 -2.160941600378 4.146425650239 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -2.686755787920 -2.160941600378 4.146425650239 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -2.686317505104 2.156224677615 4.148016799643 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -2.686317505104 2.156224677615 4.148016799643 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -1.764163352933 4.589696857072 0.018589143787 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -1.764163352933 4.589696857072 0.018589143787 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.545477008514 2.189620017883 3.292314791602 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.545477008514 2.189620017883 3.292314791602 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.544284727082 -2.195729468734 3.288021333828 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.544284727082 -2.195729468734 3.288021333828 0.1612777588D+00 0.1000000000D+01 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 660.4907377150 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481836038 A.U. after 15 cycles NFock= 15 Conv=0.55D-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= 1.56D-01 2.26D-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= 3.26D-02 4.27D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.01D-04 3.08D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-06 2.93D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.57D-09 1.06D-05. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-12 2.65D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.30D-15 7.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 -- -19.17046 -19.17040 -10.29326 -10.24123 -10.24070 Alpha occ. eigenvalues -- -10.18821 -10.18816 -10.18050 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16627 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73231 -0.64132 -0.61237 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51144 -0.49356 -0.47094 Alpha occ. eigenvalues -- -0.44316 -0.44293 -0.43499 -0.40648 -0.39957 Alpha occ. eigenvalues -- -0.38838 -0.38587 -0.37218 -0.35578 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31364 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18386 Alpha virt. eigenvalues -- 0.00070 0.01777 0.08054 0.10705 0.11393 Alpha virt. eigenvalues -- 0.12100 0.12597 0.13278 0.14450 0.14639 Alpha virt. eigenvalues -- 0.16446 0.16839 0.17584 0.19159 0.19228 Alpha virt. eigenvalues -- 0.20307 0.22874 0.23539 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30956 0.31389 0.32791 0.35851 0.43749 Alpha virt. eigenvalues -- 0.47155 0.47597 0.49324 0.51332 0.52269 Alpha virt. eigenvalues -- 0.54236 0.54442 0.55283 0.56181 0.57468 Alpha virt. eigenvalues -- 0.60549 0.61901 0.63679 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68828 0.70862 0.72263 0.74508 0.77133 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80766 0.81613 0.83405 Alpha virt. eigenvalues -- 0.85085 0.85168 0.85700 0.88178 0.88270 Alpha virt. eigenvalues -- 0.88865 0.89393 0.89600 0.91398 0.92473 Alpha virt. eigenvalues -- 0.94192 0.95262 1.00791 1.01488 1.02675 Alpha virt. eigenvalues -- 1.03801 1.09770 1.09869 1.12962 1.18742 Alpha virt. eigenvalues -- 1.18866 1.22327 1.23680 1.28179 1.29235 Alpha virt. eigenvalues -- 1.37843 1.37955 1.42829 1.44441 1.45107 Alpha virt. eigenvalues -- 1.48261 1.50277 1.51872 1.53107 1.62208 Alpha virt. eigenvalues -- 1.64700 1.66561 1.71382 1.73662 1.77200 Alpha virt. eigenvalues -- 1.77559 1.79562 1.85596 1.86283 1.89942 Alpha virt. eigenvalues -- 1.91557 1.93142 1.96923 1.98777 1.99391 Alpha virt. eigenvalues -- 2.00531 2.02759 2.03242 2.05744 2.10423 Alpha virt. eigenvalues -- 2.12862 2.15867 2.16385 2.21799 2.24013 Alpha virt. eigenvalues -- 2.25823 2.27019 2.30440 2.31424 2.32077 Alpha virt. eigenvalues -- 2.38543 2.40988 2.41151 2.44511 2.45769 Alpha virt. eigenvalues -- 2.48412 2.52547 2.54759 2.59565 2.62926 Alpha virt. eigenvalues -- 2.67333 2.69128 2.69859 2.70413 2.73701 Alpha virt. eigenvalues -- 2.75656 2.83406 2.84921 2.85993 2.94544 Alpha virt. eigenvalues -- 3.11858 3.14248 4.01456 4.14540 4.14964 Alpha virt. eigenvalues -- 4.25175 4.27631 4.37381 4.41239 4.46797 Alpha virt. eigenvalues -- 4.51205 4.67789 4.94097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17046 -19.17040 -10.29326 -10.24123 -10.24070 1 1 C 1S 0.00002 0.00002 0.99307 0.00001 0.00000 2 2S 0.00018 0.00019 0.04855 -0.00060 -0.00001 3 2PX -0.00012 -0.00012 -0.00077 -0.00006 0.00000 4 2PY -0.00028 0.00027 0.00000 0.00000 0.00013 5 2PZ -0.00012 -0.00012 -0.00052 -0.00005 0.00000 6 3S -0.00190 -0.00202 -0.01409 0.00255 0.00005 7 3PX 0.00034 0.00036 0.00090 -0.00117 -0.00002 8 3PY 0.00076 -0.00072 0.00000 0.00000 0.00010 9 3PZ 0.00032 0.00034 0.00027 -0.00089 -0.00002 10 4XX 0.00009 0.00010 -0.00870 0.00008 0.00000 11 4YY 0.00030 0.00032 -0.00878 -0.00001 0.00000 12 4ZZ 0.00008 0.00008 -0.00871 -0.00004 0.00000 13 4XY 0.00013 -0.00012 0.00000 0.00000 0.00000 14 4XZ 0.00008 0.00008 -0.00003 0.00022 0.00000 15 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 16 2 C 1S 0.00000 0.00001 -0.00014 0.71528 -0.68902 17 2S 0.00007 0.00026 -0.00042 0.03538 -0.03526 18 2PX -0.00005 0.00025 0.00001 0.00033 -0.00026 19 2PY 0.00001 0.00015 0.00013 0.00017 0.00017 20 2PZ -0.00002 0.00019 0.00001 0.00060 -0.00071 21 3S 0.00022 -0.00215 0.00097 -0.00838 0.02186 22 3PX 0.00041 -0.00097 0.00065 0.00010 0.00052 23 3PY 0.00001 -0.00071 -0.00051 -0.00055 -0.00573 24 3PZ 0.00039 -0.00082 0.00075 -0.00121 0.00431 25 4XX -0.00003 0.00014 0.00006 -0.00647 0.00594 26 4YY -0.00010 0.00009 -0.00004 -0.00649 0.00559 27 4ZZ -0.00003 0.00007 -0.00005 -0.00642 0.00584 28 4XY 0.00002 0.00009 -0.00004 0.00008 0.00006 29 4XZ -0.00002 0.00009 0.00016 0.00016 -0.00012 30 4YZ 0.00002 0.00008 0.00000 -0.00012 0.00002 31 3 C 1S 0.00001 0.00000 -0.00014 0.68863 0.71565 32 2S 0.00025 0.00008 -0.00042 0.03401 0.03657 33 2PX 0.00025 -0.00003 0.00001 0.00032 0.00028 34 2PY -0.00015 -0.00002 -0.00013 -0.00018 0.00016 35 2PZ 0.00019 -0.00001 0.00001 0.00057 0.00073 36 3S -0.00216 0.00009 0.00098 -0.00752 -0.02215 37 3PX -0.00099 0.00035 0.00065 0.00012 -0.00052 38 3PY 0.00072 0.00003 0.00051 0.00077 -0.00570 39 3PZ -0.00084 0.00034 0.00076 -0.00104 -0.00437 40 4XX 0.00014 -0.00003 0.00006 -0.00624 -0.00619 41 4YY 0.00010 -0.00009 -0.00004 -0.00627 -0.00584 42 4ZZ 0.00007 -0.00003 -0.00005 -0.00620 -0.00608 43 4XY -0.00009 -0.00002 0.00004 -0.00008 0.00005 44 4XZ 0.00009 -0.00002 0.00016 0.00016 0.00012 45 4YZ -0.00008 -0.00003 0.00000 0.00011 0.00003 46 4 H 1S 0.00008 0.00009 -0.00008 -0.00011 0.00000 47 2S 0.00015 0.00016 0.00274 0.00000 0.00000 48 5 H 1S 0.00005 0.00012 0.00006 -0.00023 0.00015 49 2S 0.00009 0.00008 0.00033 0.00146 -0.00015 50 6 H 1S 0.00012 0.00005 0.00006 -0.00022 -0.00016 51 2S 0.00007 0.00009 0.00033 0.00145 0.00020 52 7 H 1S 0.00012 0.00013 -0.00018 -0.00010 0.00000 53 2S 0.00008 0.00008 0.00246 0.00002 0.00000 54 8 O 1S 0.99226 0.02996 -0.00008 -0.00005 -0.00016 55 2S 0.02570 0.00084 -0.00007 -0.00001 -0.00050 56 2PX -0.00020 0.00000 -0.00008 0.00008 0.00004 57 2PY 0.00086 0.00001 0.00000 0.00003 -0.00003 58 2PZ -0.00014 0.00001 -0.00006 0.00006 0.00002 59 3S 0.01306 0.00022 0.00166 0.00061 0.00467 60 3PX -0.00040 0.00009 0.00058 -0.00048 -0.00093 61 3PY 0.00036 0.00010 -0.00011 -0.00054 0.00055 62 3PZ -0.00014 0.00001 0.00044 -0.00018 -0.00018 63 4XX -0.00821 -0.00022 -0.00017 -0.00019 -0.00038 64 4YY -0.00829 -0.00028 -0.00050 -0.00006 -0.00044 65 4ZZ -0.00821 -0.00022 -0.00007 -0.00014 -0.00043 66 4XY -0.00002 0.00001 -0.00018 0.00006 0.00013 67 4XZ -0.00004 -0.00002 -0.00018 -0.00028 -0.00035 68 4YZ -0.00001 0.00000 -0.00016 0.00007 0.00012 69 9 O 1S -0.02995 0.99226 -0.00008 -0.00005 0.00016 70 2S -0.00071 0.02570 -0.00007 -0.00003 0.00050 71 2PX 0.00001 -0.00020 -0.00008 0.00009 -0.00004 72 2PY 0.00004 -0.00086 0.00000 -0.00003 -0.00003 73 2PZ 0.00002 -0.00014 -0.00006 0.00006 -0.00002 74 3S -0.00057 0.01305 0.00167 0.00079 -0.00465 75 3PX 0.00011 -0.00039 0.00058 -0.00052 0.00092 76 3PY -0.00008 -0.00037 0.00011 0.00051 0.00057 77 3PZ 0.00002 -0.00014 0.00044 -0.00019 0.00017 78 4XX 0.00028 -0.00821 -0.00017 -0.00021 0.00037 79 4YY 0.00022 -0.00829 -0.00050 -0.00007 0.00044 80 4ZZ 0.00028 -0.00821 -0.00007 -0.00016 0.00042 81 4XY -0.00001 0.00001 0.00018 -0.00007 0.00013 82 4XZ -0.00002 -0.00005 -0.00018 -0.00029 0.00033 83 4YZ 0.00000 0.00001 0.00016 -0.00007 0.00012 84 10 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 85 2S -0.00003 0.00012 -0.00008 -0.00018 0.00011 86 2PX -0.00001 -0.00001 -0.00001 -0.00007 0.00004 87 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 88 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 89 3S 0.00049 -0.00134 0.00029 0.00044 0.00134 90 3PX 0.00025 -0.00054 0.00030 0.00003 0.00070 91 3PY -0.00024 0.00004 -0.00026 0.00013 -0.00044 92 3PZ 0.00020 -0.00032 0.00022 -0.00009 0.00075 93 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 94 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 95 4ZZ -0.00001 0.00004 -0.00003 -0.00011 0.00005 96 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00000 97 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00001 98 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 99 11 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 100 2S 0.00013 -0.00002 -0.00008 -0.00017 -0.00011 101 2PX -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 102 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 103 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 104 3S -0.00137 0.00041 0.00029 0.00049 -0.00133 105 3PX -0.00055 0.00022 0.00030 0.00005 -0.00070 106 3PY -0.00005 0.00024 0.00026 -0.00011 -0.00044 107 3PZ -0.00033 0.00018 0.00022 -0.00006 -0.00075 108 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 109 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 110 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 111 4XY 0.00001 0.00000 0.00001 -0.00002 -0.00001 112 4XZ -0.00003 0.00000 0.00002 -0.00002 -0.00001 113 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 114 12 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00022 115 2S -0.00015 0.00003 0.00018 -0.00044 -0.00109 116 2PX 0.00005 0.00002 0.00003 -0.00004 0.00002 117 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 118 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 119 3S 0.00133 -0.00047 -0.00117 0.00177 0.00518 120 3PX -0.00024 -0.00010 -0.00025 0.00100 0.00112 121 3PY 0.00061 -0.00023 -0.00082 0.00041 0.00184 122 3PZ -0.00031 -0.00017 -0.00040 -0.00009 -0.00005 123 4XX 0.00004 -0.00001 0.00005 -0.00003 -0.00008 124 4YY 0.00000 0.00000 0.00004 -0.00018 -0.00029 125 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00022 126 4XY -0.00002 -0.00001 -0.00003 0.00008 0.00014 127 4XZ 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-0.00014 0.00014 147 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 148 2PZ 0.00001 -0.00006 0.00002 0.00021 -0.00029 149 3S 0.00073 -0.00019 0.00078 -0.00015 -0.00024 150 3PX 0.00012 0.00004 0.00010 0.00065 -0.00158 151 3PY -0.00018 0.00034 -0.00001 -0.00022 0.00097 152 3PZ -0.00035 0.00049 -0.00057 -0.00027 0.00039 153 4XX -0.00003 0.00004 -0.00006 -0.00007 0.00011 154 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 155 4ZZ -0.00002 0.00000 -0.00001 -0.00011 0.00017 156 4XY -0.00001 0.00000 0.00003 0.00001 0.00006 157 4XZ 0.00001 -0.00003 0.00003 -0.00001 0.00000 158 4YZ 0.00001 -0.00001 -0.00002 -0.00004 -0.00005 159 15 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 160 2S 0.00004 -0.00015 0.00018 -0.00048 0.00108 161 2PX 0.00001 0.00005 0.00003 -0.00004 -0.00002 162 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00013 163 2PZ 0.00001 0.00002 0.00002 -0.00006 0.00017 164 3S -0.00054 0.00130 -0.00118 0.00198 -0.00511 165 3PX -0.00009 -0.00024 -0.00025 0.00105 -0.00108 166 3PY 0.00026 -0.00059 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4ZZ -0.00064 156 4XY 0.00701 157 4XZ 0.00957 158 4YZ 0.00772 159 15 C 1S 1.99281 160 2S 0.70140 161 2PX 0.62547 162 2PY 0.72163 163 2PZ 0.68153 164 3S 0.60326 165 3PX 0.30450 166 3PY 0.25725 167 3PZ 0.25871 168 4XX -0.01399 169 4YY 0.01100 170 4ZZ -0.00501 171 4XY 0.00445 172 4XZ 0.00749 173 4YZ 0.00652 174 16 H 1S 0.53332 175 2S 0.35121 176 17 H 1S 0.53332 177 2S 0.35120 178 18 H 1S 0.53364 179 2S 0.33922 180 19 H 1S 0.52593 181 2S 0.33048 182 20 H 1S 0.52594 183 2S 0.33047 184 21 H 1S 0.53364 185 2S 0.33919 186 22 H 1S 0.52756 187 2S 0.32787 188 23 H 1S 0.52755 189 2S 0.32788 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.680548 -0.052132 -0.052116 0.357239 0.005569 0.005573 2 C -0.052132 4.956655 0.453075 0.005194 0.382458 -0.039918 3 C -0.052116 0.453075 4.956406 0.005200 -0.039911 0.382441 4 H 0.357239 0.005194 0.005200 0.641440 -0.000368 -0.000367 5 H 0.005569 0.382458 -0.039911 -0.000368 0.551332 -0.001041 6 H 0.005573 -0.039918 0.382441 -0.000367 -0.001041 0.551138 7 H 0.364818 0.003056 0.003052 -0.062048 0.000112 0.000111 8 O 0.246403 -0.032259 0.209212 -0.047709 0.002414 -0.037943 9 O 0.246455 0.209083 -0.032231 -0.047723 -0.037958 0.002416 10 C -0.000148 -0.034601 -0.033054 -0.000070 -0.006355 0.002527 11 C -0.000147 -0.032958 -0.034328 -0.000069 0.002512 -0.006341 12 C 0.000316 -0.011929 0.158865 0.000905 0.001796 -0.031248 13 C -0.000421 -0.018599 -0.009592 0.000560 0.000291 0.001360 14 C -0.000414 -0.009698 -0.018659 0.000554 0.001374 0.000293 15 C 0.000315 0.159161 -0.011961 0.000908 -0.031376 0.001794 16 H 0.000000 0.001181 -0.000002 0.000000 0.000555 0.000003 17 H 0.000000 0.000000 0.001181 0.000000 0.000003 0.000552 18 H -0.000093 0.001862 -0.014232 0.000011 -0.000048 -0.001361 19 H -0.000022 0.000377 0.002670 0.000046 0.000006 -0.000098 20 H -0.000022 0.002676 0.000377 0.000046 -0.000098 0.000006 21 H -0.000094 -0.014296 0.001875 0.000011 -0.001379 -0.000049 22 H -0.000780 -0.012441 0.001399 -0.001631 0.000687 -0.000069 23 H -0.000779 0.001398 -0.012477 -0.001637 -0.000069 0.000687 7 8 9 10 11 12 1 C 0.364818 0.246403 0.246455 -0.000148 -0.000147 0.000316 2 C 0.003056 -0.032259 0.209083 -0.034601 -0.032958 -0.011929 3 C 0.003052 0.209212 -0.032231 -0.033054 -0.034328 0.158865 4 H -0.062048 -0.047709 -0.047723 -0.000070 -0.000069 0.000905 5 H 0.000112 0.002414 -0.037958 -0.006355 0.002512 0.001796 6 H 0.000111 -0.037943 0.002416 0.002527 -0.006341 -0.031248 7 H 0.610420 -0.037534 -0.037538 0.000013 0.000013 -0.000132 8 O -0.037534 8.238376 -0.040233 0.000995 0.001065 -0.021041 9 O -0.037538 -0.040233 8.238624 0.001077 0.000991 -0.000629 10 C 0.000013 0.000995 0.001077 4.927059 0.551091 -0.044515 11 C 0.000013 0.001065 0.000991 0.551091 4.926281 0.511653 12 C -0.000132 -0.021041 -0.000629 -0.044515 0.511653 5.029573 13 C 0.000097 -0.007183 0.001083 -0.030727 -0.021577 0.375343 14 C 0.000098 0.001092 -0.007182 -0.021538 -0.030724 -0.035371 15 C -0.000132 -0.000632 -0.021088 0.511305 -0.044434 -0.023866 16 H 0.000000 0.000002 -0.000032 0.368712 -0.050661 0.006255 17 H 0.000000 -0.000032 0.000002 -0.050691 0.368698 -0.053719 18 H 0.000001 0.001397 -0.000023 0.007151 -0.041441 0.363148 19 H -0.000002 0.000097 -0.000035 0.002109 -0.006105 -0.038358 20 H -0.000002 -0.000035 0.000098 -0.006114 0.002116 0.002043 21 H 0.000001 -0.000023 0.001400 -0.041425 0.007152 0.000207 22 H 0.000316 -0.000047 0.016360 0.003920 0.000942 0.001756 23 H 0.000317 0.016377 -0.000045 0.000945 0.003914 -0.034006 13 14 15 16 17 18 1 C -0.000421 -0.000414 0.000315 0.000000 0.000000 -0.000093 2 C -0.018599 -0.009698 0.159161 0.001181 0.000000 0.001862 3 C -0.009592 -0.018659 -0.011961 -0.000002 0.001181 -0.014232 4 H 0.000560 0.000554 0.000908 0.000000 0.000000 0.000011 5 H 0.000291 0.001374 -0.031376 0.000555 0.000003 -0.000048 6 H 0.001360 0.000293 0.001794 0.000003 0.000552 -0.001361 7 H 0.000097 0.000098 -0.000132 0.000000 0.000000 0.000001 8 O -0.007183 0.001092 -0.000632 0.000002 -0.000032 0.001397 9 O 0.001083 -0.007182 -0.021088 -0.000032 0.000002 -0.000023 10 C -0.030727 -0.021538 0.511305 0.368712 -0.050691 0.007151 11 C -0.021577 -0.030724 -0.044434 -0.050661 0.368698 -0.041441 12 C 0.375343 -0.035371 -0.023866 0.006255 -0.053719 0.363148 13 C 5.061444 0.339179 -0.035348 -0.000187 0.005458 -0.050014 14 C 0.339179 5.061567 0.375258 0.005456 -0.000188 0.005444 15 C -0.035348 0.375258 5.029801 -0.053720 0.006256 0.000205 16 H -0.000187 0.005456 -0.053720 0.622241 -0.007451 -0.000137 17 H 0.005458 -0.000188 0.006256 -0.007451 0.622271 -0.007467 18 H -0.050014 0.005444 0.000205 -0.000137 -0.007467 0.610278 19 H 0.372537 -0.032929 0.002055 0.000006 -0.000043 -0.000809 20 H -0.032909 0.372509 -0.038331 -0.000043 0.000006 -0.000125 21 H 0.005443 -0.049999 0.363137 -0.007466 -0.000136 -0.000004 22 H -0.030484 0.352030 -0.034013 -0.000192 0.000016 -0.000175 23 H 0.352006 -0.030476 0.001747 0.000016 -0.000192 -0.000702 19 20 21 22 23 1 C -0.000022 -0.000022 -0.000094 -0.000780 -0.000779 2 C 0.000377 0.002676 -0.014296 -0.012441 0.001398 3 C 0.002670 0.000377 0.001875 0.001399 -0.012477 4 H 0.000046 0.000046 0.000011 -0.001631 -0.001637 5 H 0.000006 -0.000098 -0.001379 0.000687 -0.000069 6 H -0.000098 0.000006 -0.000049 -0.000069 0.000687 7 H -0.000002 -0.000002 0.000001 0.000316 0.000317 8 O 0.000097 -0.000035 -0.000023 -0.000047 0.016377 9 O -0.000035 0.000098 0.001400 0.016360 -0.000045 10 C 0.002109 -0.006114 -0.041425 0.003920 0.000945 11 C -0.006105 0.002116 0.007152 0.000942 0.003914 12 C -0.038358 0.002043 0.000207 0.001756 -0.034006 13 C 0.372537 -0.032909 0.005443 -0.030484 0.352006 14 C -0.032929 0.372509 -0.049999 0.352030 -0.030476 15 C 0.002055 -0.038331 0.363137 -0.034013 0.001747 16 H 0.000006 -0.000043 -0.007466 -0.000192 0.000016 17 H -0.000043 0.000006 -0.000136 0.000016 -0.000192 18 H -0.000809 -0.000125 -0.000004 -0.000175 -0.000702 19 H 0.604340 -0.013179 -0.000125 0.004661 -0.040787 20 H -0.013179 0.604295 -0.000813 -0.040759 0.004664 21 H -0.000125 -0.000813 0.610287 -0.000701 -0.000175 22 H 0.004661 -0.040759 -0.000701 0.608660 -0.014024 23 H -0.040787 0.004664 -0.000175 -0.014024 0.608731 Mulliken charges: 1 1 C 0.199931 2 C 0.082656 3 C 0.082810 4 H 0.149507 5 H 0.169494 6 H 0.169535 7 H 0.154966 8 O -0.492758 9 O -0.492873 10 C -0.107667 11 C -0.107644 12 C -0.157046 13 C -0.277759 14 C -0.277675 15 C -0.157041 16 H 0.115466 17 H 0.115477 18 H 0.127135 19 H 0.143587 20 H 0.143593 21 H 0.127171 22 H 0.144569 23 H 0.144568 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.504404 2 C 0.252150 3 C 0.252345 8 O -0.492758 9 O -0.492873 10 C 0.007798 11 C 0.007834 12 C -0.029911 13 C 0.010396 14 C 0.010487 15 C -0.029871 APT charges: 1 1 C -0.539950 2 C -0.365306 3 C -0.365096 4 H 0.320109 5 H 0.518061 6 H 0.517906 7 H 0.630497 8 O -0.345369 9 O -0.345604 10 C -0.484467 11 C -0.484133 12 C -0.592937 13 C -0.861219 14 C -0.861118 15 C -0.593116 16 H 0.584534 17 H 0.584581 18 H 0.460262 19 H 0.546193 20 H 0.546146 21 H 0.460255 22 H 0.334940 23 H 0.334831 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.410656 2 C 0.152755 3 C 0.152810 8 O -0.345369 9 O -0.345604 10 C 0.100067 11 C 0.100448 12 C -0.132675 13 C 0.019805 14 C 0.019967 15 C -0.132861 Electronic spatial extent (au): = 1390.8458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3105 Y= -0.0003 Z= -0.2099 Tot= 0.3748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8580 YY= -66.1582 ZZ= -61.7273 XY= -0.0017 XZ= 2.6006 YZ= -0.0047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2768 YY= -1.5770 ZZ= 2.8539 XY= -0.0017 XZ= 2.6006 YZ= -0.0047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8808 YYY= 0.0127 ZZZ= -2.9482 XYY= -5.2694 XXY= -0.0173 XXZ= 1.4955 XZZ= 3.9415 YZZ= -0.0056 YYZ= -5.0896 XYZ= -0.0124 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5969 YYYY= -454.7223 ZZZZ= -407.1559 XXXY= -0.0294 XXXZ= 19.5265 YYYX= 0.0071 YYYZ= -0.0052 ZZZX= -0.3677 ZZZY= 0.0240 XXYY= -253.5493 XXZZ= -216.4269 YYZZ= -137.9536 XXYZ= -0.0186 YYXZ= 3.5012 ZZXY= 0.0062 N-N= 6.604907377150D+02 E-N=-2.486035779023D+03 KE= 4.958096238989D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170462 29.026893 2 O -19.170402 29.026905 3 O -10.293257 15.889668 4 O -10.241227 15.882510 5 O -10.240699 15.893941 6 O -10.188210 15.889872 7 O -10.188160 15.886609 8 O -10.180503 15.882656 9 O -10.180306 15.889291 10 O -10.166787 15.876205 11 O -10.166273 15.886089 12 O -1.088065 2.283558 13 O -0.999378 2.767636 14 O -0.835078 1.394736 15 O -0.760557 1.677558 16 O -0.734135 1.497484 17 O -0.732314 1.513718 18 O -0.641316 1.900770 19 O -0.612371 1.610697 20 O -0.599433 1.542560 21 O -0.587117 1.401522 22 O -0.527539 1.247207 23 O -0.511442 1.103910 24 O -0.493563 1.049458 25 O -0.470940 1.359498 26 O -0.443156 1.029296 27 O -0.442933 1.607250 28 O -0.434992 1.689920 29 O -0.406483 1.392603 30 O -0.399568 1.219080 31 O -0.388383 1.811873 32 O -0.385868 1.223471 33 O -0.372179 1.422551 34 O -0.355783 1.384837 35 O -0.347157 2.474214 36 O -0.324460 1.482202 37 O -0.317519 1.405654 38 O -0.313645 1.774112 39 O -0.279440 1.502720 40 O -0.202589 1.351994 41 O -0.183864 1.752085 42 V 0.000697 1.510601 43 V 0.017766 1.637756 44 V 0.080536 0.954735 45 V 0.107049 1.041085 46 V 0.113925 1.991248 47 V 0.120997 0.961928 48 V 0.125968 1.514419 49 V 0.132777 1.334344 50 V 0.144502 1.273596 51 V 0.146393 1.254404 52 V 0.164461 1.924935 53 V 0.168390 1.646534 54 V 0.175841 1.299092 55 V 0.191586 1.262956 56 V 0.192280 1.997671 57 V 0.203074 1.233152 58 V 0.228741 1.229098 59 V 0.235385 1.167306 60 V 0.242945 1.427067 61 V 0.252972 1.464666 62 V 0.309560 1.689328 63 V 0.313891 1.507979 64 V 0.327906 1.919505 65 V 0.358511 2.544927 66 V 0.437494 1.981507 67 V 0.471550 1.808671 68 V 0.475966 1.813589 69 V 0.493236 1.677166 70 V 0.513321 2.067411 71 V 0.522686 1.954564 72 V 0.542356 2.476090 73 V 0.544423 1.921240 74 V 0.552827 1.951753 75 V 0.561815 2.276738 76 V 0.574683 2.142101 77 V 0.605492 2.269887 78 V 0.619006 1.980669 79 V 0.636786 1.989860 80 V 0.646224 2.490529 81 V 0.677817 2.473569 82 V 0.688279 2.500592 83 V 0.708623 2.479202 84 V 0.722631 2.480788 85 V 0.745076 2.569236 86 V 0.771330 2.526178 87 V 0.778565 2.228761 88 V 0.801062 2.668463 89 V 0.807657 2.458775 90 V 0.816133 2.575820 91 V 0.834054 2.514283 92 V 0.850855 2.702938 93 V 0.851682 2.262108 94 V 0.856997 2.778619 95 V 0.881779 2.805709 96 V 0.882700 2.626971 97 V 0.888651 2.728164 98 V 0.893927 2.460775 99 V 0.896002 2.577688 100 V 0.913977 2.683411 101 V 0.924733 2.584026 102 V 0.941922 2.582381 103 V 0.952618 2.695639 104 V 1.007907 2.239768 105 V 1.014880 2.432112 106 V 1.026754 2.835841 107 V 1.038007 2.336559 108 V 1.097701 3.175558 109 V 1.098687 2.941766 110 V 1.129619 2.461428 111 V 1.187425 2.704297 112 V 1.188659 3.034653 113 V 1.223266 2.411790 114 V 1.236802 2.496244 115 V 1.281795 2.619690 116 V 1.292354 2.575474 117 V 1.378434 2.658665 118 V 1.379551 2.833334 119 V 1.428288 2.612239 120 V 1.444415 2.590128 121 V 1.451069 2.633004 122 V 1.482608 2.611963 123 V 1.502773 2.854154 124 V 1.518724 2.815127 125 V 1.531068 2.760508 126 V 1.622076 2.793410 127 V 1.647004 2.764933 128 V 1.665608 2.877660 129 V 1.713820 2.911107 130 V 1.736620 2.905679 131 V 1.771999 2.929596 132 V 1.775594 3.074950 133 V 1.795616 3.099152 134 V 1.855959 3.224090 135 V 1.862835 3.107719 136 V 1.899420 3.317637 137 V 1.915566 3.229589 138 V 1.931421 3.860070 139 V 1.969228 3.391159 140 V 1.987772 3.402608 141 V 1.993913 3.617560 142 V 2.005310 3.415277 143 V 2.027592 3.666176 144 V 2.032423 3.533230 145 V 2.057436 3.452263 146 V 2.104234 3.471126 147 V 2.128620 3.540709 148 V 2.158675 3.709381 149 V 2.163850 3.696181 150 V 2.217987 3.479122 151 V 2.240126 3.497896 152 V 2.258232 3.596272 153 V 2.270187 3.522948 154 V 2.304395 3.965332 155 V 2.314241 3.629432 156 V 2.320765 3.612366 157 V 2.385433 3.744665 158 V 2.409883 3.826149 159 V 2.411506 3.714481 160 V 2.445108 3.898498 161 V 2.457692 3.856357 162 V 2.484121 3.901148 163 V 2.525474 3.951581 164 V 2.547594 4.029792 165 V 2.595647 4.300179 166 V 2.629259 4.423221 167 V 2.673328 4.227710 168 V 2.691283 4.250978 169 V 2.698586 4.367770 170 V 2.704126 4.335300 171 V 2.737007 4.261373 172 V 2.756565 4.301698 173 V 2.834057 4.416007 174 V 2.849211 4.641198 175 V 2.859933 4.635399 176 V 2.945438 4.770689 177 V 3.118577 4.888391 178 V 3.142476 4.867338 179 V 4.014559 10.856387 180 V 4.145404 10.684679 181 V 4.149642 10.153567 182 V 4.251751 10.325708 183 V 4.276311 10.302709 184 V 4.373813 10.564852 185 V 4.412395 10.414750 186 V 4.467972 10.422130 187 V 4.512052 10.458632 188 V 4.677892 10.784200 189 V 4.940972 11.864930 Total kinetic energy from orbitals= 4.958096238989D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.510 -0.028 175.158 1.203 0.000 128.431 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 -0.021044756 0.000022951 -0.021541713 2 6 0.001375312 0.021201679 0.022358124 3 6 0.001384792 -0.021225422 0.022352728 4 1 0.007444843 0.000000090 -0.001864554 5 1 0.003593143 -0.005360421 -0.009541913 6 1 0.003596857 0.005357892 -0.009569403 7 1 0.000679362 -0.000009208 0.008314838 8 8 0.007548319 0.017445209 -0.001509143 9 8 0.007527952 -0.017459771 -0.001555053 10 6 -0.018809614 -0.018655001 0.000434624 11 6 -0.018764850 0.018705161 0.000422018 12 6 0.019791772 0.001080155 -0.006989862 13 6 0.000907108 -0.008992821 0.012520130 14 6 0.000895082 0.008979005 0.012529438 15 6 0.019766596 -0.001079771 -0.007009650 16 1 0.000355384 0.000825567 -0.002248920 17 1 0.000360895 -0.000822543 -0.002238188 18 1 -0.004463105 -0.000263020 0.000195594 19 1 0.004643407 0.001711849 -0.004543100 20 1 0.004643786 -0.001707420 -0.004553873 21 1 -0.004465067 0.000238002 0.000199618 22 1 -0.008479393 -0.000234656 -0.003080481 23 1 -0.008487827 0.000242495 -0.003081259 ------------------------------------------------------------------- Cartesian Forces: Max 0.022358124 RMS 0.010073036 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015340056 RMS 0.003646056 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 --- -0.04346 0.00052 0.00056 0.00209 0.00370 Eigenvalues --- 0.00736 0.01351 0.01369 0.01493 0.01590 Eigenvalues --- 0.01863 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02912 0.03108 0.03316 0.03321 0.03726 Eigenvalues --- 0.04193 0.04291 0.04731 0.05019 0.05281 Eigenvalues --- 0.05302 0.05453 0.05785 0.06217 0.06466 Eigenvalues --- 0.08244 0.08439 0.08849 0.09480 0.11214 Eigenvalues --- 0.11795 0.12189 0.12734 0.15493 0.16234 Eigenvalues --- 0.16924 0.18888 0.23095 0.23914 0.25540 Eigenvalues --- 0.26081 0.27579 0.28273 0.29850 0.30386 Eigenvalues --- 0.31019 0.32080 0.33255 0.33972 0.35160 Eigenvalues --- 0.35182 0.36042 0.36145 0.38803 0.38928 Eigenvalues --- 0.40728 0.40999 0.43351 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 0.55239 0.55167 0.18651 -0.18645 -0.13894 D35 R5 D15 D19 D58 1 0.13874 -0.13839 0.11771 -0.11763 0.11478 RFO step: Lambda0=4.410473343D-03 Lambda=-1.42371459D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.03193555 RMS(Int)= 0.00050475 Iteration 2 RMS(Cart)= 0.00052649 RMS(Int)= 0.00021465 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07414 -0.00235 0.00000 -0.00117 -0.00144 2.07270 R2 2.07529 -0.00198 0.00000 0.00039 0.00039 2.07568 R3 2.74466 -0.01322 0.00000 -0.03753 -0.03757 2.70709 R4 2.74452 -0.01322 0.00000 -0.03749 -0.03754 2.70699 R5 2.64714 0.00405 0.00000 -0.01753 -0.01699 2.63015 R6 2.02855 0.00227 0.00000 0.00375 0.00375 2.03231 R7 2.66922 -0.00858 0.00000 -0.02619 -0.02639 2.64283 R8 4.05079 0.00083 0.00000 0.17534 0.17551 4.22630 R9 2.02840 0.00230 0.00000 0.00382 0.00382 2.03222 R10 2.66884 -0.00857 0.00000 -0.02608 -0.02628 2.64257 R11 4.05490 0.00082 0.00000 0.17476 0.17493 4.22984 R12 4.29262 0.00203 0.00000 0.05768 0.05774 4.35036 R13 4.29257 0.00202 0.00000 0.05763 0.05769 4.35026 R14 2.65764 -0.01365 0.00000 -0.00169 -0.00222 2.65542 R15 2.62798 0.01533 0.00000 -0.00357 -0.00381 2.62416 R16 2.05099 0.00172 0.00000 0.00360 0.00360 2.05459 R17 2.62775 0.01534 0.00000 -0.00348 -0.00373 2.62402 R18 2.05104 0.00171 0.00000 0.00358 0.00358 2.05462 R19 2.84858 0.00303 0.00000 0.00836 0.00848 2.85706 R20 2.05898 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R21 2.91198 0.00339 0.00000 0.02079 0.02071 2.93269 R22 2.09784 -0.00669 0.00000 -0.01457 -0.01457 2.08327 R23 2.09495 -0.00749 0.00000 -0.01619 -0.01604 2.07891 R24 2.84874 0.00303 0.00000 0.00831 0.00843 2.85717 R25 2.09783 -0.00670 0.00000 -0.01457 -0.01457 2.08325 R26 2.09491 -0.00748 0.00000 -0.01617 -0.01602 2.07889 R27 2.05907 -0.00044 0.00000 -0.00090 -0.00090 2.05817 A1 2.02278 -0.00536 0.00000 -0.05675 -0.05655 1.96623 A2 1.89786 -0.00031 0.00000 0.00781 0.00757 1.90543 A3 1.89795 -0.00031 0.00000 0.00779 0.00755 1.90550 A4 1.88850 0.00114 0.00000 0.01770 0.01734 1.90584 A5 1.88857 0.00115 0.00000 0.01769 0.01733 1.90590 A6 1.86181 0.00452 0.00000 0.01074 0.01080 1.87261 A7 2.30087 -0.00510 0.00000 -0.03756 -0.03735 2.26352 A8 1.90589 -0.00243 0.00000 -0.00155 -0.00171 1.90419 A9 1.88119 -0.00062 0.00000 -0.00870 -0.00865 1.87254 A10 1.94089 0.00390 0.00000 0.03388 0.03378 1.97467 A11 1.53347 0.00302 0.00000 0.00492 0.00425 1.53772 A12 1.79115 0.00539 0.00000 0.01997 0.01981 1.81097 A13 2.30154 -0.00510 0.00000 -0.03772 -0.03751 2.26403 A14 1.90613 -0.00241 0.00000 -0.00156 -0.00172 1.90441 A15 1.88060 -0.00064 0.00000 -0.00868 -0.00862 1.87198 A16 1.94120 0.00391 0.00000 0.03388 0.03378 1.97497 A17 1.53211 0.00303 0.00000 0.00517 0.00451 1.53662 A18 1.79103 0.00538 0.00000 0.01999 0.01984 1.81087 A19 1.81169 -0.00010 0.00000 -0.00093 -0.00095 1.81074 A20 1.81173 -0.00010 0.00000 -0.00099 -0.00100 1.81072 A21 1.07224 -0.00008 0.00000 -0.00571 -0.00590 1.06634 A22 1.87450 0.00011 0.00000 -0.00453 -0.00452 1.86997 A23 1.87451 0.00012 0.00000 -0.00449 -0.00449 1.87002 A24 2.05846 -0.00023 0.00000 0.00586 0.00563 2.06409 A25 2.09698 -0.00005 0.00000 -0.00220 -0.00235 2.09463 A26 2.11458 -0.00008 0.00000 -0.00848 -0.00857 2.10601 A27 2.05861 -0.00021 0.00000 0.00587 0.00564 2.06424 A28 2.09689 -0.00005 0.00000 -0.00216 -0.00231 2.09457 A29 2.11455 -0.00010 0.00000 -0.00852 -0.00860 2.10595 A30 1.66845 0.00669 0.00000 0.03143 0.03121 1.69966 A31 1.69657 -0.00309 0.00000 -0.03390 -0.03397 1.66261 A32 1.71107 0.00003 0.00000 0.00503 0.00554 1.71661 A33 2.09791 -0.00051 0.00000 0.00057 0.00107 2.09898 A34 2.10645 -0.00134 0.00000 -0.01241 -0.01283 2.09362 A35 2.00372 0.00024 0.00000 0.01007 0.01001 2.01373 A36 1.96890 -0.00116 0.00000 -0.00096 -0.00133 1.96757 A37 1.88380 0.00038 0.00000 -0.00508 -0.00512 1.87869 A38 1.91813 -0.00015 0.00000 0.00339 0.00378 1.92191 A39 1.91231 0.00039 0.00000 -0.00332 -0.00304 1.90928 A40 1.93013 0.00093 0.00000 0.00726 0.00708 1.93721 A41 1.84593 -0.00035 0.00000 -0.00171 -0.00183 1.84410 A42 1.96889 -0.00115 0.00000 -0.00094 -0.00131 1.96758 A43 1.91231 0.00040 0.00000 -0.00330 -0.00302 1.90929 A44 1.93014 0.00092 0.00000 0.00722 0.00704 1.93718 A45 1.88375 0.00037 0.00000 -0.00513 -0.00517 1.87859 A46 1.91813 -0.00015 0.00000 0.00343 0.00382 1.92195 A47 1.84598 -0.00035 0.00000 -0.00170 -0.00182 1.84416 A48 1.66925 0.00670 0.00000 0.03135 0.03112 1.70036 A49 1.69747 -0.00310 0.00000 -0.03404 -0.03410 1.66337 A50 1.71094 0.00004 0.00000 0.00496 0.00547 1.71640 A51 2.09755 -0.00051 0.00000 0.00063 0.00113 2.09868 A52 2.10631 -0.00135 0.00000 -0.01238 -0.01280 2.09351 A53 2.00357 0.00024 0.00000 0.01009 0.01003 2.01361 A54 2.14672 -0.00066 0.00000 0.00469 0.00483 2.15155 A55 2.14694 -0.00067 0.00000 0.00468 0.00481 2.15176 D1 2.58770 0.00006 0.00000 0.00310 0.00320 2.59090 D2 -2.58772 -0.00006 0.00000 -0.00314 -0.00324 -2.59096 D3 -1.56444 -0.00246 0.00000 -0.00747 -0.00742 -1.57186 D4 -0.45667 -0.00258 0.00000 -0.01371 -0.01386 -0.47053 D5 0.45648 0.00257 0.00000 0.01371 0.01385 0.47034 D6 1.56425 0.00245 0.00000 0.00747 0.00742 1.57167 D7 1.98748 0.00038 0.00000 -0.00163 -0.00172 1.98576 D8 -2.08508 -0.00575 0.00000 -0.05538 -0.05570 -2.14079 D9 -0.05664 -0.00152 0.00000 -0.02049 -0.02053 -0.07717 D10 -1.98726 -0.00038 0.00000 0.00160 0.00169 -1.98556 D11 2.08520 0.00575 0.00000 0.05537 0.05569 2.14089 D12 0.05680 0.00152 0.00000 0.02048 0.02051 0.07731 D13 -0.00223 0.00000 0.00000 0.00040 0.00040 -0.00183 D14 2.54251 -0.00576 0.00000 0.00389 0.00383 2.54634 D15 -1.80754 -0.00098 0.00000 0.02206 0.02175 -1.78579 D16 -2.54446 0.00577 0.00000 -0.00352 -0.00346 -2.54792 D17 0.00028 0.00001 0.00000 -0.00003 -0.00003 0.00025 D18 1.93341 0.00479 0.00000 0.01814 0.01789 1.95130 D19 1.80527 0.00098 0.00000 -0.02166 -0.02135 1.78392 D20 -1.93318 -0.00478 0.00000 -0.01817 -0.01792 -1.95110 D21 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D22 -0.03607 -0.00082 0.00000 -0.01264 -0.01255 -0.04862 D23 -2.70993 0.00651 0.00000 0.00809 0.00833 -2.70160 D24 1.95656 0.00009 0.00000 -0.01348 -0.01345 1.94311 D25 -1.01689 0.00248 0.00000 0.01742 0.01717 -0.99972 D26 1.10290 0.00276 0.00000 0.01805 0.01765 1.12056 D27 3.13480 0.00233 0.00000 0.02200 0.02169 -3.12670 D28 1.31388 -0.00195 0.00000 -0.02336 -0.02343 1.29045 D29 -2.84951 -0.00168 0.00000 -0.02273 -0.02294 -2.87245 D30 -0.81761 -0.00210 0.00000 -0.01879 -0.01891 -0.83652 D31 -3.02750 0.00298 0.00000 0.01344 0.01350 -3.01400 D32 -0.90771 0.00326 0.00000 0.01407 0.01398 -0.89372 D33 1.12419 0.00283 0.00000 0.01802 0.01802 1.14221 D34 0.03563 0.00082 0.00000 0.01269 0.01260 0.04823 D35 2.71158 -0.00651 0.00000 -0.00833 -0.00859 2.70299 D36 -1.95637 -0.00008 0.00000 0.01350 0.01347 -1.94290 D37 1.01693 -0.00249 0.00000 -0.01746 -0.01721 0.99972 D38 -1.10290 -0.00277 0.00000 -0.01807 -0.01768 -1.12057 D39 -3.13477 -0.00234 0.00000 -0.02205 -0.02173 3.12668 D40 -1.31386 0.00195 0.00000 0.02334 0.02341 -1.29046 D41 2.84950 0.00168 0.00000 0.02273 0.02294 2.87244 D42 0.81762 0.00210 0.00000 0.01876 0.01888 0.83651 D43 3.02751 -0.00299 0.00000 -0.01349 -0.01354 3.01397 D44 0.90768 -0.00326 0.00000 -0.01410 -0.01401 0.89368 D45 -1.12419 -0.00283 0.00000 -0.01807 -0.01807 -1.14225 D46 1.20897 0.00071 0.00000 0.02204 0.02214 1.23111 D47 -0.50836 0.00079 0.00000 0.02366 0.02379 -0.48457 D48 -1.20943 -0.00071 0.00000 -0.02212 -0.02221 -1.23165 D49 0.50783 -0.00079 0.00000 -0.02364 -0.02378 0.48406 D50 0.00031 0.00000 0.00000 -0.00002 -0.00002 0.00029 D51 -2.96983 0.00234 0.00000 0.03187 0.03214 -2.93770 D52 2.97032 -0.00234 0.00000 -0.03200 -0.03226 2.93806 D53 0.00017 0.00000 0.00000 -0.00010 -0.00010 0.00007 D54 1.16038 -0.00335 0.00000 -0.01130 -0.01161 1.14877 D55 -0.61617 -0.00370 0.00000 0.00939 0.00920 -0.60696 D56 2.95485 0.00061 0.00000 0.01144 0.01115 2.96600 D57 -1.80781 -0.00098 0.00000 0.02034 0.02020 -1.78761 D58 2.69883 -0.00133 0.00000 0.04103 0.04101 2.73984 D59 -0.01334 0.00297 0.00000 0.04308 0.04295 0.02961 D60 -1.15974 0.00333 0.00000 0.01115 0.01146 -1.14828 D61 0.61534 0.00369 0.00000 -0.00933 -0.00915 0.60618 D62 -2.95390 -0.00061 0.00000 -0.01173 -0.01144 -2.96534 D63 1.80858 0.00097 0.00000 -0.02040 -0.02026 1.78832 D64 -2.69953 0.00134 0.00000 -0.04089 -0.04087 -2.74040 D65 0.01442 -0.00297 0.00000 -0.04329 -0.04316 -0.02874 D66 1.17334 0.00266 0.00000 0.02745 0.02702 1.20036 D67 -2.99455 0.00268 0.00000 0.01918 0.01890 -2.97564 D68 -0.98937 0.00239 0.00000 0.01615 0.01589 -0.97348 D69 -0.58588 -0.00323 0.00000 0.01108 0.01089 -0.57499 D70 1.52942 -0.00320 0.00000 0.00281 0.00277 1.53219 D71 -2.74859 -0.00349 0.00000 -0.00023 -0.00024 -2.74883 D72 2.95948 0.00120 0.00000 0.01846 0.01831 2.97779 D73 -1.20840 0.00122 0.00000 0.01019 0.01019 -1.19821 D74 0.79677 0.00093 0.00000 0.00716 0.00718 0.80395 D75 -0.00080 0.00000 0.00000 0.00007 0.00007 -0.00072 D76 2.09815 -0.00001 0.00000 -0.00934 -0.00939 2.08876 D77 -2.15688 0.00034 0.00000 -0.00917 -0.00932 -2.16620 D78 -2.09982 0.00001 0.00000 0.00945 0.00950 -2.09032 D79 -0.00087 0.00000 0.00000 0.00004 0.00004 -0.00083 D80 2.02729 0.00034 0.00000 0.00021 0.00011 2.02739 D81 2.15529 -0.00034 0.00000 0.00927 0.00943 2.16471 D82 -2.02895 -0.00035 0.00000 -0.00014 -0.00004 -2.02898 D83 -0.00079 0.00000 0.00000 0.00003 0.00003 -0.00076 D84 1.72255 -0.00041 0.00000 0.02530 0.02532 1.74787 D85 -0.46256 0.00052 0.00000 0.01897 0.01923 -0.44334 D86 -2.53149 -0.00023 0.00000 0.02010 0.02019 -2.51130 D87 -1.17336 -0.00265 0.00000 -0.02738 -0.02695 -1.20032 D88 0.58726 0.00323 0.00000 -0.01118 -0.01099 0.57627 D89 -2.95978 -0.00120 0.00000 -0.01825 -0.01810 -2.97788 D90 2.99456 -0.00268 0.00000 -0.01912 -0.01884 2.97573 D91 -1.52800 0.00320 0.00000 -0.00291 -0.00287 -1.53087 D92 1.20815 -0.00122 0.00000 -0.00999 -0.00999 1.19817 D93 0.98936 -0.00239 0.00000 -0.01609 -0.01583 0.97352 D94 2.74998 0.00349 0.00000 0.00012 0.00013 2.75011 D95 -0.79706 -0.00093 0.00000 -0.00696 -0.00698 -0.80404 D96 0.46379 -0.00052 0.00000 -0.01904 -0.01929 0.44450 D97 -1.72132 0.00040 0.00000 -0.02539 -0.02541 -1.74673 D98 2.53275 0.00023 0.00000 -0.02015 -0.02024 2.51251 Item Value Threshold Converged? Maximum Force 0.015340 0.000450 NO RMS Force 0.003646 0.000300 NO Maximum Displacement 0.121740 0.001800 NO RMS Displacement 0.031938 0.001200 NO Predicted change in Energy=-4.940366D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.277493 -0.572787 -0.008733 2 6 0 -2.972187 0.124678 -1.361690 3 6 0 -2.972244 -1.267139 -1.363045 4 1 0 -1.424282 -0.573793 1.078223 5 1 0 -3.241894 0.812268 -2.143400 6 1 0 -3.243314 -1.953577 -2.145232 7 1 0 -0.216349 -0.572778 -0.292381 8 8 0 -1.915264 -1.725872 -0.570680 9 8 0 -1.914785 0.581529 -0.568555 10 6 0 -5.733852 0.131758 -1.036431 11 6 0 -5.734654 -1.273430 -1.037260 12 6 0 -4.797955 -1.932146 -0.251883 13 6 0 -4.371952 -1.348913 1.076338 14 6 0 -4.371403 0.202999 1.077364 15 6 0 -4.796045 0.788324 -0.250440 16 1 0 -6.317774 0.676368 -1.774356 17 1 0 -6.319169 -1.816458 -1.775901 18 1 0 -4.662439 -3.007939 -0.354296 19 1 0 -5.074547 -1.715234 1.842821 20 1 0 -5.074366 0.568819 1.843737 21 1 0 -4.659717 1.864192 -0.351168 22 1 0 -3.385634 0.596555 1.366488 23 1 0 -3.386243 -1.743586 1.364191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.277923 0.000000 3 C 2.277821 1.391817 0.000000 4 H 1.096823 2.972716 2.972660 0.000000 5 H 3.214662 1.075450 2.237319 3.950156 0.000000 6 H 3.214913 2.237541 1.075404 3.950107 2.765846 7 H 1.098400 3.037187 3.037008 1.826926 3.807695 8 O 1.432530 2.273173 1.398387 2.070563 3.267346 9 O 1.432476 1.398526 2.273105 2.070565 2.072340 10 C 4.627275 2.780762 3.112887 4.852005 2.810397 11 C 4.627640 3.113067 2.781561 4.852222 3.433298 12 C 3.781617 2.965741 2.238333 3.872463 3.678446 13 C 3.369781 3.174081 2.813620 3.047880 4.039114 14 C 3.369529 2.812992 3.174042 3.047773 3.467034 15 C 3.780377 2.236462 2.964636 3.871626 2.449338 16 H 5.484728 3.415788 3.890882 5.800549 3.100919 17 H 5.485262 3.891256 3.416739 5.800875 4.063850 18 H 4.184165 3.699335 2.627683 4.296840 4.451159 19 H 4.376192 4.251363 3.859799 3.900247 5.063284 20 H 4.376203 3.858909 4.251248 3.900600 4.394824 21 H 4.182770 2.625799 3.698201 4.295924 2.515723 22 H 2.775401 2.799386 3.330855 2.302110 3.519447 23 H 2.775340 3.330507 2.799324 2.302060 4.342397 6 7 8 9 10 6 H 0.000000 7 H 3.808173 0.000000 8 O 2.072385 2.072049 0.000000 9 O 3.267670 2.072047 2.307402 0.000000 10 C 3.432323 5.611846 4.271923 3.873819 0.000000 11 C 2.810156 5.612258 3.874293 4.272231 1.405188 12 C 2.449926 4.779187 2.907592 3.838165 2.398148 13 C 3.466692 4.443513 2.981624 3.531281 2.917353 14 C 4.038382 4.443253 3.531177 2.981158 2.515844 15 C 3.676851 4.777862 3.837009 2.906135 1.388648 16 H 4.062815 6.401874 5.157682 4.566099 1.087244 17 H 3.100983 6.402498 4.566744 5.158161 2.164476 18 H 2.516554 5.069670 3.039324 4.525460 3.386876 19 H 4.394859 5.428294 3.975698 4.590637 3.483698 20 H 5.062322 5.428312 4.590745 3.975206 2.986856 21 H 4.449744 5.068115 4.524242 3.037619 2.150507 22 H 4.342305 3.763449 3.362778 2.430640 3.391782 23 H 3.518604 3.763409 2.430600 3.362566 3.845928 11 12 13 14 15 11 C 0.000000 12 C 1.388570 0.000000 13 C 2.515939 1.511890 0.000000 14 C 2.917179 2.551017 1.551912 0.000000 15 C 2.398104 2.720471 2.551074 1.511949 0.000000 16 H 2.164498 3.381141 4.001805 3.484932 2.156505 17 H 1.087257 2.156410 3.485042 4.001640 3.381099 18 H 2.150490 1.089121 2.209856 3.527673 3.800033 19 H 2.987607 2.123992 1.102419 2.181732 3.275226 20 H 3.482815 3.274577 2.181739 1.102411 2.123963 21 H 3.386869 3.800151 3.527694 2.209840 1.089139 22 H 3.846134 3.317847 2.200423 1.100100 2.154180 23 H 3.391614 2.154108 1.100113 2.200454 3.317400 16 17 18 19 20 16 H 0.000000 17 H 2.492827 0.000000 18 H 4.281451 2.487035 0.000000 19 H 4.511025 3.828117 2.582294 0.000000 20 H 3.827300 4.510084 4.218321 2.284053 0.000000 21 H 2.487075 4.281452 4.872133 4.218764 2.582157 22 H 4.297524 4.929794 4.193293 2.902360 1.755093 23 H 4.929556 4.297388 2.486054 1.755067 2.902919 21 22 23 21 H 0.000000 22 H 2.486068 0.000000 23 H 4.192881 2.340142 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.373478 -0.000636 0.383903 2 6 0 0.698397 0.696586 -0.993385 3 6 0 0.698456 -0.695231 -0.994614 4 1 0 2.211050 -0.001555 1.468632 5 1 0 0.439928 1.384086 -1.778960 6 1 0 0.438728 -1.381759 -1.780561 7 1 0 3.438597 -0.000576 0.115567 8 8 0 1.743948 -1.153817 -0.187066 9 8 0 1.744233 1.153584 -0.185144 10 6 0 -2.067667 0.703497 -0.707934 11 6 0 -2.068358 -0.701691 -0.708646 12 6 0 -1.143021 -1.360269 0.090199 13 6 0 -0.736233 -0.776886 1.424365 14 6 0 -0.735807 0.775026 1.425258 15 6 0 -1.141323 1.360201 0.091423 16 1 0 -2.640939 1.247999 -1.454242 17 1 0 -2.642137 -1.244827 -1.455580 18 1 0 -1.005968 -2.436061 -0.010154 19 1 0 -1.449768 -1.143188 2.180683 20 1 0 -1.449761 1.140865 2.181393 21 1 0 -1.003634 2.436070 -0.007430 22 1 0 0.245668 1.168679 1.728513 23 1 0 0.245256 -1.171462 1.726420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063230 1.0592065 0.9899537 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 656.2984430135 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS Opti TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000048 0.006235 -0.000033 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486809322 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 -0.007240040 0.000007951 -0.007821711 2 6 -0.000791170 0.009533978 0.009101744 3 6 -0.000811330 -0.009551424 0.009108808 4 1 0.003951684 -0.000001496 0.000131278 5 1 0.001627177 -0.002785973 -0.004241061 6 1 0.001642233 0.002787595 -0.004253331 7 1 0.000427094 -0.000003704 0.003738667 8 8 0.004062303 0.005738701 -0.001394557 9 8 0.004059350 -0.005741159 -0.001408961 10 6 -0.008272657 -0.006032366 0.001201225 11 6 -0.008255781 0.006048210 0.001197006 12 6 0.008633024 0.000585760 -0.003658430 13 6 -0.000200746 -0.002878465 0.004843977 14 6 -0.000202596 0.002871241 0.004846456 15 6 0.008612257 -0.000577616 -0.003656385 16 1 0.000584119 0.000241063 -0.001148504 17 1 0.000585167 -0.000240286 -0.001143962 18 1 -0.002387018 -0.000227951 0.000479563 19 1 0.001502710 0.000581571 -0.001405658 20 1 0.001502883 -0.000581033 -0.001408836 21 1 -0.002383563 0.000219599 0.000479803 22 1 -0.003321323 0.000544779 -0.001793294 23 1 -0.003323779 -0.000538975 -0.001793836 ------------------------------------------------------------------- Cartesian Forces: Max 0.009551424 RMS 0.004096881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005754214 RMS 0.001408257 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04203 0.00052 0.00056 0.00208 0.00370 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01827 0.01977 0.02291 0.02358 0.02509 Eigenvalues --- 0.02907 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05030 0.05279 Eigenvalues --- 0.05302 0.05452 0.05631 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09430 0.11209 Eigenvalues --- 0.11790 0.12181 0.12729 0.15491 0.16237 Eigenvalues --- 0.16921 0.18901 0.23091 0.23911 0.25534 Eigenvalues --- 0.26073 0.27577 0.28269 0.29836 0.30386 Eigenvalues --- 0.31002 0.32079 0.33288 0.33982 0.35160 Eigenvalues --- 0.35183 0.36042 0.36146 0.38803 0.38927 Eigenvalues --- 0.40725 0.40998 0.43294 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 0.55608 0.55541 0.18272 -0.18268 -0.14321 D35 R5 D15 D19 D58 1 0.14307 -0.13455 0.11442 -0.11437 0.11014 RFO step: Lambda0=7.602380012D-04 Lambda=-3.68996961D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02751409 RMS(Int)= 0.00035354 Iteration 2 RMS(Cart)= 0.00034713 RMS(Int)= 0.00016672 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07270 -0.00060 0.00000 0.00196 0.00181 2.07451 R2 2.07568 -0.00055 0.00000 0.00031 0.00031 2.07599 R3 2.70709 -0.00401 0.00000 -0.01496 -0.01507 2.69202 R4 2.70699 -0.00401 0.00000 -0.01490 -0.01501 2.69198 R5 2.63015 0.00240 0.00000 -0.00813 -0.00770 2.62245 R6 2.03231 0.00089 0.00000 0.00287 0.00287 2.03518 R7 2.64283 -0.00220 0.00000 -0.01154 -0.01154 2.63129 R8 4.22630 0.00086 0.00000 0.12907 0.12921 4.35551 R9 2.03222 0.00090 0.00000 0.00295 0.00295 2.03517 R10 2.64257 -0.00220 0.00000 -0.01135 -0.01134 2.63122 R11 4.22984 0.00085 0.00000 0.12716 0.12730 4.35714 R12 4.35036 0.00153 0.00000 0.07385 0.07385 4.42421 R13 4.35026 0.00153 0.00000 0.07367 0.07367 4.42393 R14 2.65542 -0.00453 0.00000 0.00381 0.00354 2.65896 R15 2.62416 0.00575 0.00000 -0.00476 -0.00489 2.61928 R16 2.05459 0.00059 0.00000 0.00192 0.00192 2.05651 R17 2.62402 0.00575 0.00000 -0.00464 -0.00477 2.61925 R18 2.05462 0.00058 0.00000 0.00189 0.00189 2.05651 R19 2.85706 0.00124 0.00000 0.00512 0.00516 2.86222 R20 2.05814 -0.00012 0.00000 -0.00019 -0.00019 2.05795 R21 2.93269 0.00133 0.00000 0.01205 0.01198 2.94467 R22 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R23 2.07891 -0.00229 0.00000 -0.00846 -0.00846 2.07045 R24 2.85717 0.00124 0.00000 0.00503 0.00508 2.86225 R25 2.08325 -0.00213 0.00000 -0.00672 -0.00672 2.07653 R26 2.07889 -0.00229 0.00000 -0.00843 -0.00844 2.07045 R27 2.05817 -0.00013 0.00000 -0.00023 -0.00023 2.05795 A1 1.96623 -0.00221 0.00000 -0.04328 -0.04325 1.92298 A2 1.90543 -0.00011 0.00000 0.01091 0.01096 1.91639 A3 1.90550 -0.00011 0.00000 0.01086 0.01091 1.91641 A4 1.90584 0.00048 0.00000 0.01020 0.01012 1.91597 A5 1.90590 0.00048 0.00000 0.01016 0.01008 1.91598 A6 1.87261 0.00166 0.00000 0.00326 0.00292 1.87554 A7 2.26352 -0.00235 0.00000 -0.03634 -0.03616 2.22735 A8 1.90419 -0.00096 0.00000 -0.00056 -0.00079 1.90339 A9 1.87254 -0.00033 0.00000 -0.00669 -0.00668 1.86587 A10 1.97467 0.00160 0.00000 0.02150 0.02103 1.99570 A11 1.53772 0.00144 0.00000 0.00801 0.00751 1.54522 A12 1.81097 0.00234 0.00000 0.03135 0.03127 1.84224 A13 2.26403 -0.00235 0.00000 -0.03670 -0.03652 2.22751 A14 1.90441 -0.00095 0.00000 -0.00071 -0.00096 1.90345 A15 1.87198 -0.00033 0.00000 -0.00636 -0.00634 1.86564 A16 1.97497 0.00161 0.00000 0.02135 0.02084 1.99582 A17 1.53662 0.00144 0.00000 0.00876 0.00827 1.54490 A18 1.81087 0.00233 0.00000 0.03148 0.03141 1.84228 A19 1.81074 -0.00014 0.00000 -0.00262 -0.00262 1.80812 A20 1.81072 -0.00015 0.00000 -0.00271 -0.00271 1.80802 A21 1.06634 -0.00019 0.00000 -0.00778 -0.00786 1.05848 A22 1.86997 0.00008 0.00000 -0.00298 -0.00313 1.86684 A23 1.87002 0.00008 0.00000 -0.00300 -0.00316 1.86686 A24 2.06409 -0.00015 0.00000 0.00349 0.00336 2.06745 A25 2.09463 0.00001 0.00000 -0.00355 -0.00382 2.09080 A26 2.10601 -0.00008 0.00000 -0.00661 -0.00683 2.09918 A27 2.06424 -0.00014 0.00000 0.00340 0.00327 2.06752 A28 2.09457 0.00001 0.00000 -0.00349 -0.00377 2.09080 A29 2.10595 -0.00008 0.00000 -0.00658 -0.00680 2.09915 A30 1.69966 0.00292 0.00000 0.02286 0.02273 1.72239 A31 1.66261 -0.00130 0.00000 -0.02512 -0.02509 1.63752 A32 1.71661 0.00018 0.00000 0.01636 0.01659 1.73319 A33 2.09898 -0.00030 0.00000 0.00083 0.00106 2.10004 A34 2.09362 -0.00069 0.00000 -0.01173 -0.01217 2.08146 A35 2.01373 0.00020 0.00000 0.00479 0.00489 2.01862 A36 1.96757 -0.00039 0.00000 -0.00014 -0.00032 1.96725 A37 1.87869 0.00009 0.00000 -0.00033 -0.00037 1.87832 A38 1.92191 -0.00001 0.00000 -0.00740 -0.00716 1.91475 A39 1.90928 0.00015 0.00000 -0.00233 -0.00217 1.90711 A40 1.93721 0.00030 0.00000 0.01026 0.01013 1.94734 A41 1.84410 -0.00013 0.00000 -0.00038 -0.00044 1.84366 A42 1.96758 -0.00039 0.00000 -0.00013 -0.00031 1.96727 A43 1.90929 0.00015 0.00000 -0.00235 -0.00218 1.90711 A44 1.93718 0.00030 0.00000 0.01026 0.01013 1.94730 A45 1.87859 0.00009 0.00000 -0.00034 -0.00037 1.87821 A46 1.92195 0.00000 0.00000 -0.00736 -0.00712 1.91483 A47 1.84416 -0.00013 0.00000 -0.00041 -0.00047 1.84369 A48 1.70036 0.00292 0.00000 0.02247 0.02234 1.72270 A49 1.66337 -0.00130 0.00000 -0.02547 -0.02543 1.63794 A50 1.71640 0.00018 0.00000 0.01626 0.01649 1.73289 A51 2.09868 -0.00030 0.00000 0.00098 0.00122 2.09990 A52 2.09351 -0.00069 0.00000 -0.01164 -0.01206 2.08145 A53 2.01361 0.00020 0.00000 0.00487 0.00498 2.01858 A54 2.15155 0.00000 0.00000 0.00503 0.00485 2.15641 A55 2.15176 0.00000 0.00000 0.00503 0.00486 2.15662 D1 2.59090 0.00012 0.00000 0.00444 0.00448 2.59537 D2 -2.59096 -0.00012 0.00000 -0.00445 -0.00448 -2.59544 D3 -1.57186 -0.00081 0.00000 -0.00365 -0.00362 -1.57548 D4 -0.47053 -0.00106 0.00000 -0.01254 -0.01258 -0.48311 D5 0.47034 0.00105 0.00000 0.01262 0.01266 0.48300 D6 1.57167 0.00081 0.00000 0.00373 0.00370 1.57537 D7 1.98576 -0.00028 0.00000 -0.02261 -0.02263 1.96312 D8 -2.14079 -0.00278 0.00000 -0.06266 -0.06273 -2.20351 D9 -0.07717 -0.00102 0.00000 -0.04324 -0.04341 -0.12057 D10 -1.98556 0.00028 0.00000 0.02246 0.02248 -1.96308 D11 2.14089 0.00278 0.00000 0.06257 0.06263 2.20352 D12 0.07731 0.00102 0.00000 0.04311 0.04328 0.12060 D13 -0.00183 0.00001 0.00000 0.00128 0.00127 -0.00056 D14 2.54634 -0.00261 0.00000 -0.01981 -0.01967 2.52667 D15 -1.78579 -0.00052 0.00000 0.01319 0.01315 -1.77264 D16 -2.54792 0.00262 0.00000 0.02088 0.02073 -2.52719 D17 0.00025 0.00000 0.00000 -0.00021 -0.00021 0.00004 D18 1.95130 0.00209 0.00000 0.03279 0.03261 1.98391 D19 1.78392 0.00053 0.00000 -0.01187 -0.01184 1.77208 D20 -1.95110 -0.00209 0.00000 -0.03296 -0.03278 -1.98388 D21 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D22 -0.04862 -0.00057 0.00000 -0.02675 -0.02677 -0.07539 D23 -2.70160 0.00288 0.00000 0.00954 0.01005 -2.69155 D24 1.94311 -0.00021 0.00000 -0.01929 -0.01921 1.92389 D25 -0.99972 0.00104 0.00000 0.01173 0.01159 -0.98813 D26 1.12056 0.00101 0.00000 0.01164 0.01140 1.13196 D27 -3.12670 0.00097 0.00000 0.01416 0.01383 -3.11287 D28 1.29045 -0.00100 0.00000 -0.02568 -0.02572 1.26473 D29 -2.87245 -0.00103 0.00000 -0.02577 -0.02591 -2.89836 D30 -0.83652 -0.00107 0.00000 -0.02325 -0.02348 -0.86001 D31 -3.01400 0.00118 0.00000 0.00072 0.00080 -3.01320 D32 -0.89372 0.00115 0.00000 0.00063 0.00061 -0.89311 D33 1.14221 0.00111 0.00000 0.00315 0.00304 1.14525 D34 0.04823 0.00057 0.00000 0.02708 0.02710 0.07533 D35 2.70299 -0.00288 0.00000 -0.01044 -0.01097 2.69202 D36 -1.94290 0.00021 0.00000 0.01924 0.01916 -1.92374 D37 0.99972 -0.00104 0.00000 -0.01179 -0.01165 0.98807 D38 -1.12057 -0.00101 0.00000 -0.01169 -0.01145 -1.13203 D39 3.12668 -0.00097 0.00000 -0.01421 -0.01388 3.11281 D40 -1.29046 0.00100 0.00000 0.02562 0.02567 -1.26479 D41 2.87244 0.00103 0.00000 0.02572 0.02587 2.89830 D42 0.83651 0.00107 0.00000 0.02320 0.02344 0.85995 D43 3.01397 -0.00118 0.00000 -0.00077 -0.00086 3.01311 D44 0.89368 -0.00115 0.00000 -0.00067 -0.00066 0.89302 D45 -1.14225 -0.00111 0.00000 -0.00319 -0.00308 -1.14534 D46 1.23111 0.00048 0.00000 0.02842 0.02842 1.25952 D47 -0.48457 0.00060 0.00000 0.03148 0.03146 -0.45310 D48 -1.23165 -0.00048 0.00000 -0.02841 -0.02840 -1.26005 D49 0.48406 -0.00060 0.00000 -0.03131 -0.03130 0.45276 D50 0.00029 0.00000 0.00000 -0.00021 -0.00021 0.00008 D51 -2.93770 0.00119 0.00000 0.03698 0.03714 -2.90055 D52 2.93806 -0.00119 0.00000 -0.03733 -0.03749 2.90057 D53 0.00007 0.00000 0.00000 -0.00014 -0.00014 -0.00007 D54 1.14877 -0.00144 0.00000 -0.00827 -0.00839 1.14039 D55 -0.60696 -0.00163 0.00000 0.00773 0.00761 -0.59936 D56 2.96600 0.00041 0.00000 0.02187 0.02159 2.98759 D57 -1.78761 -0.00026 0.00000 0.02871 0.02870 -1.75891 D58 2.73984 -0.00045 0.00000 0.04472 0.04470 2.78453 D59 0.02961 0.00160 0.00000 0.05886 0.05868 0.08829 D60 -1.14828 0.00143 0.00000 0.00809 0.00821 -1.14007 D61 0.60618 0.00163 0.00000 -0.00730 -0.00718 0.59901 D62 -2.96534 -0.00042 0.00000 -0.02239 -0.02210 -2.98745 D63 1.78832 0.00025 0.00000 -0.02896 -0.02895 1.75937 D64 -2.74040 0.00045 0.00000 -0.04435 -0.04434 -2.78473 D65 -0.02874 -0.00160 0.00000 -0.05945 -0.05926 -0.08800 D66 1.20036 0.00111 0.00000 0.01965 0.01944 1.21980 D67 -2.97564 0.00111 0.00000 0.01643 0.01628 -2.95936 D68 -0.97348 0.00100 0.00000 0.01196 0.01187 -0.96161 D69 -0.57499 -0.00147 0.00000 0.00801 0.00789 -0.56710 D70 1.53219 -0.00147 0.00000 0.00478 0.00473 1.53692 D71 -2.74883 -0.00157 0.00000 0.00031 0.00032 -2.74851 D72 2.97779 0.00069 0.00000 0.02630 0.02629 3.00409 D73 -1.19821 0.00069 0.00000 0.02307 0.02314 -1.17508 D74 0.80395 0.00059 0.00000 0.01860 0.01873 0.82268 D75 -0.00072 0.00000 0.00000 0.00027 0.00027 -0.00045 D76 2.08876 -0.00004 0.00000 -0.00185 -0.00189 2.08687 D77 -2.16620 0.00007 0.00000 0.00221 0.00212 -2.16408 D78 -2.09032 0.00004 0.00000 0.00237 0.00242 -2.08790 D79 -0.00083 0.00000 0.00000 0.00026 0.00026 -0.00057 D80 2.02739 0.00011 0.00000 0.00431 0.00427 2.03166 D81 2.16471 -0.00007 0.00000 -0.00173 -0.00164 2.16307 D82 -2.02898 -0.00011 0.00000 -0.00384 -0.00380 -2.03278 D83 -0.00076 0.00000 0.00000 0.00021 0.00021 -0.00055 D84 1.74787 0.00017 0.00000 0.02705 0.02709 1.77497 D85 -0.44334 0.00046 0.00000 0.02523 0.02546 -0.41788 D86 -2.51130 0.00020 0.00000 0.02283 0.02294 -2.48836 D87 -1.20032 -0.00110 0.00000 -0.01953 -0.01931 -1.21963 D88 0.57627 0.00147 0.00000 -0.00852 -0.00840 0.56787 D89 -2.97788 -0.00069 0.00000 -0.02592 -0.02590 -3.00378 D90 2.97573 -0.00111 0.00000 -0.01629 -0.01614 2.95959 D91 -1.53087 0.00147 0.00000 -0.00528 -0.00523 -1.53610 D92 1.19817 -0.00069 0.00000 -0.02268 -0.02273 1.17543 D93 0.97352 -0.00100 0.00000 -0.01180 -0.01172 0.96181 D94 2.75011 0.00157 0.00000 -0.00079 -0.00081 2.74931 D95 -0.80404 -0.00059 0.00000 -0.01819 -0.01831 -0.82235 D96 0.44450 -0.00046 0.00000 -0.02560 -0.02582 0.41868 D97 -1.74673 -0.00017 0.00000 -0.02746 -0.02750 -1.77423 D98 2.51251 -0.00020 0.00000 -0.02324 -0.02334 2.48916 Item Value Threshold Converged? Maximum Force 0.005754 0.000450 NO RMS Force 0.001408 0.000300 NO Maximum Displacement 0.117930 0.001800 NO RMS Displacement 0.027472 0.001200 NO Predicted change in Energy=-1.627904D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246335 -0.572888 -0.017068 2 6 0 -2.930170 0.122477 -1.361207 3 6 0 -2.930461 -1.265262 -1.362349 4 1 0 -1.397930 -0.573752 1.070196 5 1 0 -3.206163 0.780574 -2.167804 6 1 0 -3.207150 -1.922041 -2.169774 7 1 0 -0.172746 -0.572967 -0.249993 8 8 0 -1.864242 -1.720804 -0.591380 9 8 0 -1.863683 0.576242 -0.589497 10 6 0 -5.773003 0.132738 -1.016986 11 6 0 -5.773678 -1.274321 -1.017910 12 6 0 -4.832478 -1.935795 -0.244783 13 6 0 -4.383120 -1.352010 1.078602 14 6 0 -4.382656 0.206241 1.079719 15 6 0 -4.831066 0.792220 -0.243034 16 1 0 -6.338248 0.674246 -1.773010 17 1 0 -6.339492 -1.814292 -1.774609 18 1 0 -4.724515 -3.014789 -0.345158 19 1 0 -5.072517 -1.714989 1.853494 20 1 0 -5.072278 0.568522 1.854736 21 1 0 -4.722122 1.871259 -0.341865 22 1 0 -3.399469 0.608592 1.347814 23 1 0 -3.400039 -1.755364 1.345577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263966 0.000000 3 C 2.263944 1.387740 0.000000 4 H 1.097781 2.957061 2.957044 0.000000 5 H 3.209120 1.076969 2.215900 3.948233 0.000000 6 H 3.209229 2.215977 1.076964 3.948235 2.702615 7 H 1.098566 3.053166 3.053129 1.801104 3.835582 8 O 1.424554 2.264182 1.392384 2.072199 3.246961 9 O 1.424533 1.392420 2.264167 2.072195 2.082080 10 C 4.689186 2.863615 3.186491 4.898645 2.886649 11 C 4.689406 3.186602 2.864019 4.898791 3.483817 12 C 3.843149 3.016895 2.305697 3.921791 3.704263 13 C 3.412762 3.199663 2.841828 3.084982 4.058607 14 C 3.412696 2.841628 3.199671 3.084975 3.501486 15 C 3.842509 2.304836 3.016355 3.921336 2.518964 16 H 5.528675 3.476927 3.942505 5.835071 3.158658 17 H 5.529040 3.942772 3.477483 5.835314 4.087258 18 H 4.262425 3.754260 2.704470 4.362116 4.475736 19 H 4.409429 4.277877 3.890027 3.926648 5.087430 20 H 4.409569 3.889713 4.277824 3.926974 4.439389 21 H 4.261507 2.703403 3.753559 4.361451 2.611854 22 H 2.809765 2.792014 3.328105 2.341189 3.525127 23 H 2.809536 3.327723 2.791696 2.341043 4.337328 6 7 8 9 10 6 H 0.000000 7 H 3.835774 0.000000 8 O 2.082121 2.072494 0.000000 9 O 3.247091 2.072489 2.297047 0.000000 10 C 3.483481 5.696418 4.346858 3.957553 0.000000 11 C 2.886764 5.696669 3.957899 4.346974 1.407059 12 C 2.519419 4.854938 2.996127 3.904216 2.399940 13 C 3.501399 4.483227 3.044601 3.584449 2.920230 14 C 4.058400 4.483151 3.584479 3.044406 2.516871 15 C 3.703599 4.854248 3.903675 2.995337 1.386061 16 H 4.086796 6.472135 5.210493 4.629475 1.088258 17 H 3.159009 6.472565 4.629972 5.210759 2.164677 18 H 2.612609 5.166252 3.148998 4.597779 3.384909 19 H 4.439500 5.453130 4.033668 4.638379 3.484886 20 H 5.087071 5.453282 4.638533 4.033536 2.987927 21 H 4.474988 5.165221 4.597027 3.147867 2.140699 22 H 4.337570 3.789565 3.397569 2.472419 3.384137 23 H 3.524583 3.789370 2.472179 3.397247 3.844164 11 12 13 14 15 11 C 0.000000 12 C 1.386048 0.000000 13 C 2.516953 1.514621 0.000000 14 C 2.920112 2.558313 1.558252 0.000000 15 C 2.399905 2.728016 2.558340 1.514635 0.000000 16 H 2.164678 3.378629 4.007485 3.490191 2.150893 17 H 1.088259 2.150865 3.490260 4.007362 3.378606 18 H 2.140693 1.089018 2.215509 3.538669 3.809869 19 H 2.988440 2.123474 1.098854 2.183062 3.277168 20 H 3.484268 3.276749 2.183063 1.098852 2.123408 21 H 3.384890 3.809890 3.538660 2.215496 1.089018 22 H 3.844331 3.326227 2.209978 1.095636 2.148020 23 H 3.384027 2.147949 1.095636 2.210003 3.325915 16 17 18 19 20 16 H 0.000000 17 H 2.488539 0.000000 18 H 4.272222 2.468334 0.000000 19 H 4.523500 3.844245 2.577723 0.000000 20 H 3.843748 4.522806 4.219075 2.283512 0.000000 21 H 2.468375 4.272227 4.886050 4.219426 2.577748 22 H 4.287223 4.925813 4.213169 2.907547 1.748389 23 H 4.925613 4.287123 2.489774 1.748369 2.907933 21 22 23 21 H 0.000000 22 H 2.489731 0.000000 23 H 4.212810 2.363957 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394306 -0.000287 0.407516 2 6 0 0.747769 0.694182 -0.982511 3 6 0 0.747782 -0.693557 -0.983088 4 1 0 2.212997 -0.000740 1.490221 5 1 0 0.493837 1.351893 -1.796635 6 1 0 0.493433 -1.350722 -1.797516 7 1 0 3.473869 -0.000239 0.204073 8 8 0 1.792580 -1.148565 -0.183026 9 8 0 1.792638 1.148482 -0.182077 10 6 0 -2.103424 0.703996 -0.716263 11 6 0 -2.103799 -0.703063 -0.716624 12 6 0 -1.183992 -1.364028 0.082257 13 6 0 -0.771151 -0.779611 1.417209 14 6 0 -0.771023 0.778641 1.417694 15 6 0 -1.183161 1.363988 0.082917 16 1 0 -2.647862 1.245079 -1.487705 17 1 0 -2.648576 -1.243460 -1.488309 18 1 0 -1.073110 -2.443041 -0.014679 19 1 0 -1.481437 -1.142417 2.173083 20 1 0 -1.481677 1.141095 2.173388 21 1 0 -1.071763 2.443009 -0.013340 22 1 0 0.204377 1.181303 1.712443 23 1 0 0.204330 -1.182654 1.711167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097809 1.0247873 0.9593655 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 652.1155401120 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS Opti TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000167 0.005302 -0.000056 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546610 A.U. after 13 cycles NFock= 13 Conv=0.63D-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 0.000131285 -0.000000686 -0.000642108 2 6 -0.000528694 0.001372804 0.001107001 3 6 -0.000526340 -0.001378440 0.001104483 4 1 0.000252612 -0.000000613 0.000343183 5 1 0.000287316 -0.000355628 -0.000552190 6 1 0.000292208 0.000356868 -0.000549090 7 1 0.000049374 -0.000000923 0.000215616 8 8 0.001347954 0.000042278 -0.000355215 9 8 0.001354594 -0.000043027 -0.000357932 10 6 -0.001325882 -0.000251369 -0.000004432 11 6 -0.001314371 0.000249261 0.000005732 12 6 0.000979877 -0.000052088 -0.000513746 13 6 -0.000468868 0.000033772 0.000443532 14 6 -0.000468573 -0.000037431 0.000449320 15 6 0.000985007 0.000063268 -0.000508533 16 1 -0.000001624 -0.000008953 -0.000053493 17 1 -0.000000711 0.000008950 -0.000054339 18 1 -0.000292577 -0.000081063 0.000326263 19 1 0.000003270 0.000012361 0.000040680 20 1 0.000005646 -0.000013402 0.000042000 21 1 -0.000296658 0.000081868 0.000328552 22 1 -0.000233432 0.000224316 -0.000409688 23 1 -0.000231414 -0.000222124 -0.000405598 ------------------------------------------------------------------- Cartesian Forces: Max 0.001378440 RMS 0.000541694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001015015 RMS 0.000248834 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 --- -0.04112 0.00052 0.00057 0.00208 0.00370 Eigenvalues --- 0.00736 0.01368 0.01422 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02508 Eigenvalues --- 0.02901 0.03107 0.03311 0.03319 0.03725 Eigenvalues --- 0.04127 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05469 0.06221 0.06463 Eigenvalues --- 0.08232 0.08347 0.08869 0.09356 0.11190 Eigenvalues --- 0.11772 0.12154 0.12716 0.15483 0.16227 Eigenvalues --- 0.16912 0.18890 0.23044 0.23905 0.25521 Eigenvalues --- 0.26041 0.27575 0.28249 0.29813 0.30386 Eigenvalues --- 0.30983 0.32067 0.33289 0.33975 0.35160 Eigenvalues --- 0.35183 0.36041 0.36144 0.38802 0.38926 Eigenvalues --- 0.40717 0.40981 0.43205 Eigenvectors required to have negative eigenvalues: R8 R11 D16 D14 D35 1 0.55824 0.55786 -0.18007 0.17996 0.14546 D23 R5 D19 D15 D61 1 -0.14543 -0.13255 -0.11208 0.11194 -0.10539 RFO step: Lambda0=3.008265816D-06 Lambda=-2.24007167D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00860090 RMS(Int)= 0.00007832 Iteration 2 RMS(Cart)= 0.00007022 RMS(Int)= 0.00004456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07451 0.00027 0.00000 0.00176 0.00179 2.07630 R2 2.07599 0.00000 0.00000 -0.00089 -0.00089 2.07510 R3 2.69202 -0.00013 0.00000 0.00075 0.00072 2.69274 R4 2.69198 -0.00013 0.00000 0.00083 0.00080 2.69277 R5 2.62245 0.00089 0.00000 0.00197 0.00206 2.62451 R6 2.03518 0.00012 0.00000 0.00056 0.00056 2.03573 R7 2.63129 0.00053 0.00000 0.00094 0.00100 2.63230 R8 4.35551 0.00065 0.00000 0.02449 0.02451 4.38002 R9 2.03517 0.00012 0.00000 0.00059 0.00059 2.03576 R10 2.63122 0.00052 0.00000 0.00111 0.00118 2.63240 R11 4.35714 0.00064 0.00000 0.02227 0.02230 4.37943 R12 4.42421 0.00052 0.00000 -0.00105 -0.00107 4.42314 R13 4.42393 0.00052 0.00000 -0.00067 -0.00068 4.42325 R14 2.65896 -0.00009 0.00000 0.00189 0.00188 2.66084 R15 2.61928 0.00102 0.00000 0.00043 0.00043 2.61970 R16 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 R17 2.61925 0.00101 0.00000 0.00051 0.00051 2.61976 R18 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R19 2.86222 0.00009 0.00000 0.00077 0.00074 2.86296 R20 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R21 2.94467 -0.00003 0.00000 0.00036 0.00033 2.94500 R22 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R23 2.07045 0.00016 0.00000 -0.00020 -0.00025 2.07020 R24 2.86225 0.00009 0.00000 0.00070 0.00067 2.86291 R25 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R26 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07022 R27 2.05795 0.00002 0.00000 0.00010 0.00010 2.05804 A1 1.92298 0.00018 0.00000 -0.00303 -0.00309 1.91989 A2 1.91639 -0.00023 0.00000 0.00263 0.00274 1.91913 A3 1.91641 -0.00023 0.00000 0.00258 0.00269 1.91911 A4 1.91597 -0.00005 0.00000 -0.00020 -0.00016 1.91580 A5 1.91598 -0.00005 0.00000 -0.00024 -0.00021 1.91577 A6 1.87554 0.00038 0.00000 -0.00167 -0.00191 1.87362 A7 2.22735 -0.00024 0.00000 -0.00778 -0.00778 2.21957 A8 1.90339 -0.00017 0.00000 -0.00073 -0.00084 1.90255 A9 1.86587 -0.00010 0.00000 -0.00165 -0.00165 1.86422 A10 1.99570 0.00010 0.00000 -0.00071 -0.00077 1.99493 A11 1.54522 0.00015 0.00000 -0.00036 -0.00041 1.54482 A12 1.84224 0.00054 0.00000 0.01952 0.01955 1.86179 A13 2.22751 -0.00024 0.00000 -0.00810 -0.00810 2.21941 A14 1.90345 -0.00017 0.00000 -0.00089 -0.00101 1.90244 A15 1.86564 -0.00010 0.00000 -0.00124 -0.00125 1.86439 A16 1.99582 0.00010 0.00000 -0.00092 -0.00099 1.99482 A17 1.54490 0.00016 0.00000 0.00031 0.00027 1.54516 A18 1.84228 0.00054 0.00000 0.01957 0.01961 1.86189 A19 1.80812 0.00013 0.00000 0.01454 0.01450 1.82262 A20 1.80802 0.00013 0.00000 0.01466 0.01462 1.82264 A21 1.05848 -0.00018 0.00000 0.00285 0.00284 1.06132 A22 1.86684 -0.00004 0.00000 -0.00115 -0.00137 1.86547 A23 1.86686 -0.00004 0.00000 -0.00118 -0.00141 1.86545 A24 2.06745 -0.00011 0.00000 0.00032 0.00032 2.06777 A25 2.09080 0.00001 0.00000 -0.00065 -0.00065 2.09016 A26 2.09918 0.00008 0.00000 0.00007 0.00007 2.09925 A27 2.06752 -0.00010 0.00000 0.00019 0.00019 2.06771 A28 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A29 2.09915 0.00007 0.00000 0.00012 0.00012 2.09927 A30 1.72239 0.00058 0.00000 0.00463 0.00465 1.72704 A31 1.63752 -0.00025 0.00000 -0.00332 -0.00334 1.63418 A32 1.73319 0.00001 0.00000 0.00618 0.00618 1.73937 A33 2.10004 -0.00011 0.00000 -0.00074 -0.00075 2.09930 A34 2.08146 -0.00005 0.00000 -0.00067 -0.00071 2.08075 A35 2.01862 0.00000 0.00000 -0.00187 -0.00186 2.01676 A36 1.96725 0.00007 0.00000 0.00051 0.00051 1.96776 A37 1.87832 -0.00003 0.00000 0.00151 0.00153 1.87985 A38 1.91475 0.00000 0.00000 -0.00486 -0.00489 1.90986 A39 1.90711 0.00000 0.00000 0.00003 0.00001 1.90712 A40 1.94734 -0.00006 0.00000 0.00252 0.00253 1.94986 A41 1.84366 0.00003 0.00000 0.00030 0.00031 1.84397 A42 1.96727 0.00007 0.00000 0.00048 0.00048 1.96775 A43 1.90711 0.00000 0.00000 0.00002 0.00000 1.90711 A44 1.94730 -0.00006 0.00000 0.00256 0.00257 1.94987 A45 1.87821 -0.00003 0.00000 0.00165 0.00166 1.87988 A46 1.91483 0.00000 0.00000 -0.00493 -0.00496 1.90987 A47 1.84369 0.00003 0.00000 0.00023 0.00025 1.84394 A48 1.72270 0.00058 0.00000 0.00418 0.00419 1.72690 A49 1.63794 -0.00025 0.00000 -0.00385 -0.00386 1.63408 A50 1.73289 0.00002 0.00000 0.00632 0.00631 1.73921 A51 2.09990 -0.00011 0.00000 -0.00052 -0.00052 2.09938 A52 2.08145 -0.00005 0.00000 -0.00063 -0.00066 2.08078 A53 2.01858 0.00000 0.00000 -0.00177 -0.00176 2.01682 A54 2.15641 0.00021 0.00000 -0.00159 -0.00162 2.15479 A55 2.15662 0.00021 0.00000 -0.00186 -0.00189 2.15473 D1 2.59537 0.00007 0.00000 -0.00362 -0.00369 2.59168 D2 -2.59544 -0.00007 0.00000 0.00363 0.00370 -2.59174 D3 -1.57548 -0.00002 0.00000 -0.00412 -0.00411 -1.57959 D4 -0.48311 -0.00017 0.00000 0.00314 0.00328 -0.47983 D5 0.48300 0.00017 0.00000 -0.00304 -0.00318 0.47982 D6 1.57537 0.00002 0.00000 0.00421 0.00421 1.57959 D7 1.96312 -0.00043 0.00000 -0.03533 -0.03528 1.92784 D8 -2.20351 -0.00038 0.00000 -0.03753 -0.03747 -2.24099 D9 -0.12057 -0.00025 0.00000 -0.03892 -0.03894 -0.15951 D10 -1.96308 0.00043 0.00000 0.03518 0.03514 -1.92794 D11 2.20352 0.00038 0.00000 0.03745 0.03739 2.24092 D12 0.12060 0.00025 0.00000 0.03881 0.03883 0.15943 D13 -0.00056 0.00000 0.00000 0.00111 0.00111 0.00055 D14 2.52667 -0.00050 0.00000 -0.01616 -0.01616 2.51050 D15 -1.77264 -0.00001 0.00000 0.00554 0.00555 -1.76709 D16 -2.52719 0.00050 0.00000 0.01709 0.01709 -2.51010 D17 0.00004 0.00000 0.00000 -0.00018 -0.00018 -0.00014 D18 1.98391 0.00049 0.00000 0.02152 0.02153 2.00544 D19 1.77208 0.00001 0.00000 -0.00442 -0.00443 1.76765 D20 -1.98388 -0.00049 0.00000 -0.02169 -0.02170 -2.00558 D21 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D22 -0.07539 -0.00013 0.00000 -0.02413 -0.02414 -0.09954 D23 -2.69155 0.00041 0.00000 -0.00773 -0.00769 -2.69925 D24 1.92389 -0.00006 0.00000 -0.01648 -0.01643 1.90747 D25 -0.98813 0.00011 0.00000 0.00181 0.00181 -0.98633 D26 1.13196 0.00004 0.00000 0.00115 0.00114 1.13309 D27 -3.11287 -0.00001 0.00000 -0.00051 -0.00053 -3.11340 D28 1.26473 -0.00010 0.00000 -0.00698 -0.00698 1.25774 D29 -2.89836 -0.00017 0.00000 -0.00764 -0.00765 -2.90602 D30 -0.86001 -0.00022 0.00000 -0.00930 -0.00932 -0.86933 D31 -3.01320 0.00010 0.00000 -0.00586 -0.00584 -3.01905 D32 -0.89311 0.00003 0.00000 -0.00652 -0.00651 -0.89962 D33 1.14525 -0.00002 0.00000 -0.00818 -0.00818 1.13707 D34 0.07533 0.00013 0.00000 0.02443 0.02444 0.09977 D35 2.69202 -0.00041 0.00000 0.00687 0.00684 2.69886 D36 -1.92374 0.00006 0.00000 0.01635 0.01630 -1.90744 D37 0.98807 -0.00011 0.00000 -0.00176 -0.00176 0.98631 D38 -1.13203 -0.00004 0.00000 -0.00106 -0.00105 -1.13308 D39 3.11281 0.00001 0.00000 0.00060 0.00062 3.11343 D40 -1.26479 0.00010 0.00000 0.00703 0.00704 -1.25775 D41 2.89830 0.00017 0.00000 0.00773 0.00775 2.90605 D42 0.85995 0.00022 0.00000 0.00939 0.00942 0.86937 D43 3.01311 -0.00010 0.00000 0.00593 0.00592 3.01903 D44 0.89302 -0.00003 0.00000 0.00663 0.00663 0.89964 D45 -1.14534 0.00002 0.00000 0.00830 0.00830 -1.13704 D46 1.25952 0.00019 0.00000 0.01662 0.01664 1.27616 D47 -0.45310 0.00014 0.00000 0.00692 0.00689 -0.44621 D48 -1.26005 -0.00019 0.00000 -0.01600 -0.01601 -1.27606 D49 0.45276 -0.00013 0.00000 -0.00650 -0.00648 0.44628 D50 0.00008 0.00000 0.00000 -0.00023 -0.00023 -0.00015 D51 -2.90055 0.00009 0.00000 0.00122 0.00122 -2.89933 D52 2.90057 -0.00009 0.00000 -0.00142 -0.00142 2.89915 D53 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00003 D54 1.14039 -0.00022 0.00000 -0.00141 -0.00141 1.13897 D55 -0.59936 -0.00025 0.00000 0.00070 0.00071 -0.59865 D56 2.98759 0.00015 0.00000 0.00853 0.00852 2.99611 D57 -1.75891 -0.00012 0.00000 -0.00011 -0.00012 -1.75903 D58 2.78453 -0.00015 0.00000 0.00200 0.00201 2.78654 D59 0.08829 0.00025 0.00000 0.00982 0.00982 0.09811 D60 -1.14007 0.00022 0.00000 0.00118 0.00119 -1.13888 D61 0.59901 0.00025 0.00000 -0.00007 -0.00008 0.59893 D62 -2.98745 -0.00015 0.00000 -0.00886 -0.00885 -2.99630 D63 1.75937 0.00012 0.00000 -0.00039 -0.00038 1.75899 D64 -2.78473 0.00015 0.00000 -0.00164 -0.00165 -2.78638 D65 -0.08800 -0.00025 0.00000 -0.01042 -0.01042 -0.09842 D66 1.21980 0.00022 0.00000 0.00306 0.00307 1.22287 D67 -2.95936 0.00023 0.00000 0.00443 0.00444 -2.95492 D68 -0.96161 0.00025 0.00000 0.00310 0.00312 -0.95849 D69 -0.56710 -0.00029 0.00000 -0.00020 -0.00020 -0.56730 D70 1.53692 -0.00027 0.00000 0.00117 0.00117 1.53809 D71 -2.74851 -0.00026 0.00000 -0.00016 -0.00015 -2.74866 D72 3.00409 0.00011 0.00000 0.00800 0.00800 3.01209 D73 -1.17508 0.00012 0.00000 0.00937 0.00937 -1.16571 D74 0.82268 0.00014 0.00000 0.00805 0.00805 0.83073 D75 -0.00045 0.00000 0.00000 0.00058 0.00058 0.00013 D76 2.08687 0.00000 0.00000 0.00297 0.00299 2.08986 D77 -2.16408 0.00000 0.00000 0.00477 0.00480 -2.15928 D78 -2.08790 0.00000 0.00000 -0.00167 -0.00168 -2.08958 D79 -0.00057 0.00000 0.00000 0.00072 0.00072 0.00015 D80 2.03166 0.00000 0.00000 0.00252 0.00253 2.03420 D81 2.16307 0.00000 0.00000 -0.00353 -0.00356 2.15952 D82 -2.03278 0.00000 0.00000 -0.00114 -0.00115 -2.03393 D83 -0.00055 0.00000 0.00000 0.00066 0.00066 0.00011 D84 1.77497 0.00015 0.00000 0.00445 0.00441 1.77937 D85 -0.41788 0.00011 0.00000 0.00558 0.00555 -0.41233 D86 -2.48836 0.00013 0.00000 0.00402 0.00400 -2.48437 D87 -1.21963 -0.00022 0.00000 -0.00328 -0.00330 -1.22293 D88 0.56787 0.00029 0.00000 -0.00084 -0.00084 0.56703 D89 -3.00378 -0.00011 0.00000 -0.00813 -0.00813 -3.01191 D90 2.95959 -0.00023 0.00000 -0.00471 -0.00472 2.95487 D91 -1.53610 0.00027 0.00000 -0.00226 -0.00226 -1.53836 D92 1.17543 -0.00012 0.00000 -0.00955 -0.00955 1.16588 D93 0.96181 -0.00025 0.00000 -0.00335 -0.00336 0.95844 D94 2.74931 0.00025 0.00000 -0.00090 -0.00091 2.74840 D95 -0.82235 -0.00014 0.00000 -0.00819 -0.00820 -0.83054 D96 0.41868 -0.00011 0.00000 -0.00653 -0.00651 0.41217 D97 -1.77423 -0.00016 0.00000 -0.00534 -0.00530 -1.77953 D98 2.48916 -0.00013 0.00000 -0.00500 -0.00498 2.48419 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043645 0.001800 NO RMS Displacement 0.008587 0.001200 NO Predicted change in Energy=-1.123965D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234744 -0.573031 -0.020046 2 6 0 -2.921548 0.122903 -1.359461 3 6 0 -2.922106 -1.265925 -1.360419 4 1 0 -1.404934 -0.573756 1.065422 5 1 0 -3.200730 0.774471 -2.170642 6 1 0 -3.201407 -1.916014 -2.172764 7 1 0 -0.157157 -0.573201 -0.231275 8 8 0 -1.841314 -1.720439 -0.608239 9 8 0 -1.840587 0.575642 -0.606559 10 6 0 -5.780564 0.133223 -1.014471 11 6 0 -5.781039 -1.274832 -1.015511 12 6 0 -4.838736 -1.936597 -0.243497 13 6 0 -4.388292 -1.352001 1.079610 14 6 0 -4.387771 0.206424 1.080776 15 6 0 -4.837985 0.793273 -0.241382 16 1 0 -6.345955 0.674129 -1.770899 17 1 0 -6.346815 -1.814246 -1.772711 18 1 0 -4.737191 -3.016737 -0.338704 19 1 0 -5.075368 -1.715015 1.856634 20 1 0 -5.074492 0.568728 1.858451 21 1 0 -4.735598 1.873460 -0.335121 22 1 0 -3.404200 0.611300 1.343091 23 1 0 -3.405027 -1.757919 1.341429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263551 0.000000 3 C 2.263602 1.388828 0.000000 4 H 1.098729 2.943724 2.943742 0.000000 5 H 3.210284 1.077264 2.212986 3.938872 0.000000 6 H 3.210228 2.212909 1.077279 3.938886 2.690486 7 H 1.098095 3.065815 3.065906 1.799547 3.852363 8 O 1.424936 2.264763 1.393008 2.075198 3.242482 9 O 1.424953 1.392951 2.264809 2.075194 2.082277 10 C 4.706607 2.879774 3.201262 4.896112 2.898874 11 C 4.706620 3.201352 2.879677 4.896129 3.491700 12 C 3.859792 3.026966 2.317495 3.919387 3.707673 13 C 3.429417 3.205581 2.847956 3.083227 4.061567 14 C 3.429422 2.848077 3.205530 3.083218 3.507629 15 C 3.859938 2.317806 3.027067 3.919482 2.530415 16 H 5.544850 3.492806 3.956645 5.832291 3.172113 17 H 5.544882 3.956737 3.492745 5.832323 4.093611 18 H 4.282566 3.767736 2.720988 4.363904 4.482183 19 H 4.424528 4.284874 3.897134 3.924356 5.092225 20 H 4.424480 3.897291 4.284838 3.924260 4.448246 21 H 4.282589 2.721121 3.767722 4.363910 2.633008 22 H 2.822644 2.788417 3.326463 2.340624 3.523399 23 H 2.822711 3.326567 2.788415 2.340682 4.334672 6 7 8 9 10 6 H 0.000000 7 H 3.852270 0.000000 8 O 2.082269 2.072351 0.000000 9 O 3.242403 2.072345 2.296081 0.000000 10 C 3.491857 5.721463 4.372503 3.985668 0.000000 11 C 2.899113 5.721482 3.985708 4.372489 1.408056 12 C 2.530482 4.876082 3.027259 3.928365 2.401166 13 C 3.507812 4.497494 3.077609 3.612447 2.920529 14 C 4.061740 4.497487 3.612480 3.077591 2.517001 15 C 3.707946 4.876218 3.928533 3.027393 1.386286 16 H 4.093717 6.498268 5.232353 4.654431 1.088314 17 H 3.172379 6.498313 4.654496 5.232357 2.165226 18 H 2.633248 5.192216 3.184201 4.622471 3.386375 19 H 4.448391 5.463689 4.066292 4.666716 3.486621 20 H 5.092453 5.463619 4.666720 4.066259 2.990298 21 H 4.482275 5.192211 4.622509 3.184196 2.140536 22 H 4.334706 3.798020 3.418670 2.499458 3.381385 23 H 3.523636 3.798106 2.499561 3.418718 3.843158 11 12 13 14 15 11 C 0.000000 12 C 1.386317 0.000000 13 C 2.516989 1.515013 0.000000 14 C 2.920571 2.559220 1.558425 0.000000 15 C 2.401185 2.729871 2.559189 1.514988 0.000000 16 H 2.165223 3.379431 4.007873 3.490742 2.151183 17 H 1.088311 2.151225 3.490733 4.007911 3.379452 18 H 2.140542 1.089072 2.214653 3.539178 3.812585 19 H 2.990142 2.125004 1.098917 2.183270 3.278648 20 H 3.486772 3.278782 2.183268 1.098921 2.125007 21 H 3.386388 3.812554 3.539165 2.214669 1.089070 22 H 3.843158 3.326700 2.211879 1.095511 2.144623 23 H 3.381416 2.144630 1.095505 2.211870 3.326747 16 17 18 19 20 16 H 0.000000 17 H 2.488376 0.000000 18 H 4.273382 2.468451 0.000000 19 H 4.525637 3.846891 2.574559 0.000000 20 H 3.847064 4.525782 4.218627 2.283743 0.000000 21 H 2.468420 4.273390 4.890198 4.218576 2.574671 22 H 4.284250 4.924477 4.215204 2.910029 1.748509 23 H 4.924480 4.284292 2.486389 1.748519 2.909933 21 22 23 21 H 0.000000 22 H 2.486376 0.000000 23 H 4.215230 2.369220 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400314 0.000062 0.420188 2 6 0 0.758220 0.694313 -0.974520 3 6 0 0.758134 -0.694515 -0.974338 4 1 0 2.194542 0.000171 1.499476 5 1 0 0.505642 1.345117 -1.794981 6 1 0 0.505888 -1.345369 -1.794881 7 1 0 3.484261 0.000088 0.244487 8 8 0 1.813766 -1.148038 -0.186665 9 8 0 1.813711 1.148043 -0.186877 10 6 0 -2.110592 0.703934 -0.723686 11 6 0 -2.110587 -0.704122 -0.723566 12 6 0 -1.193955 -1.364927 0.079551 13 6 0 -0.787424 -0.779087 1.416259 14 6 0 -0.787435 0.779338 1.416142 15 6 0 -1.194138 1.364945 0.079413 16 1 0 -2.650989 1.244023 -1.498736 17 1 0 -2.651001 -1.244353 -1.498502 18 1 0 -1.088994 -2.445109 -0.011367 19 1 0 -1.499551 -1.141697 2.170584 20 1 0 -1.499457 1.142046 2.170525 21 1 0 -1.089069 2.445089 -0.011811 22 1 0 0.186856 1.184768 1.710302 23 1 0 0.186835 -1.184452 1.710589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093595 1.0139417 0.9497310 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 650.6368851307 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS Opti TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000216 0.002118 -0.000054 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665574 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091554 -0.000000637 -0.000602384 2 6 0.000267994 -0.000242953 0.000056636 3 6 0.000299582 0.000243856 0.000045615 4 1 -0.000196888 0.000000473 -0.000113743 5 1 -0.000047010 0.000005831 0.000042096 6 1 -0.000056856 -0.000006772 0.000050274 7 1 -0.000071094 -0.000001311 -0.000029048 8 8 0.000160153 0.000155826 0.000214797 9 8 0.000167713 -0.000157721 0.000212091 10 6 0.000032029 0.000062961 0.000006608 11 6 0.000050457 -0.000065137 0.000008438 12 6 -0.000364175 0.000050310 -0.000022298 13 6 0.000000311 0.000013764 0.000012602 14 6 0.000000160 -0.000015481 0.000020755 15 6 -0.000345137 -0.000042509 -0.000030290 16 1 -0.000016035 0.000006830 0.000024907 17 1 -0.000014902 -0.000007508 0.000023710 18 1 0.000038467 0.000006707 0.000008061 19 1 -0.000023819 0.000002875 -0.000048071 20 1 -0.000023884 -0.000003023 -0.000048831 21 1 0.000030479 -0.000005415 0.000013973 22 1 0.000008857 -0.000089903 0.000075461 23 1 0.000012044 0.000088938 0.000078641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602384 RMS 0.000133348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323553 RMS 0.000062060 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00119 0.00208 0.00370 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01501 Eigenvalues --- 0.01822 0.01976 0.02290 0.02364 0.02508 Eigenvalues --- 0.02903 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04284 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05483 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09324 0.11184 Eigenvalues --- 0.11770 0.12149 0.12713 0.15476 0.16219 Eigenvalues --- 0.16905 0.18876 0.22984 0.23902 0.25514 Eigenvalues --- 0.26023 0.27569 0.28222 0.29809 0.30386 Eigenvalues --- 0.30982 0.32063 0.33283 0.33970 0.35160 Eigenvalues --- 0.35183 0.36041 0.36144 0.38802 0.38926 Eigenvalues --- 0.40715 0.40973 0.43206 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 -0.56385 -0.56273 -0.17315 0.17299 0.14716 D35 R5 D15 D19 D55 1 -0.14699 0.13291 -0.11394 0.11379 -0.10529 RFO step: Lambda0=2.398635203D-06 Lambda=-7.99588662D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186671 RMS(Int)= 0.00000315 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07630 0.00007 0.00000 -0.00015 -0.00015 2.07615 R2 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R3 2.69274 -0.00032 0.00000 -0.00107 -0.00107 2.69167 R4 2.69277 -0.00032 0.00000 -0.00117 -0.00118 2.69160 R5 2.62451 -0.00015 0.00000 0.00068 0.00068 2.62519 R6 2.03573 -0.00002 0.00000 0.00006 0.00006 2.03580 R7 2.63230 -0.00001 0.00000 0.00000 0.00000 2.63229 R8 4.38002 0.00024 0.00000 -0.00380 -0.00380 4.37622 R9 2.03576 -0.00002 0.00000 -0.00002 -0.00002 2.03575 R10 2.63240 -0.00001 0.00000 -0.00033 -0.00033 2.63207 R11 4.37943 0.00024 0.00000 -0.00099 -0.00099 4.37844 R12 4.42314 0.00003 0.00000 0.01164 0.01164 4.43478 R13 4.42325 0.00003 0.00000 0.01163 0.01163 4.43488 R14 2.66084 0.00001 0.00000 -0.00050 -0.00050 2.66034 R15 2.61970 -0.00006 0.00000 0.00052 0.00052 2.62022 R16 2.05662 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R17 2.61976 -0.00007 0.00000 0.00033 0.00033 2.62009 R18 2.05661 0.00000 0.00000 -0.00001 -0.00001 2.05660 R19 2.86296 -0.00004 0.00000 0.00020 0.00020 2.86316 R20 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R21 2.94500 -0.00014 0.00000 -0.00043 -0.00043 2.94456 R22 2.07665 -0.00002 0.00000 -0.00006 -0.00006 2.07659 R23 2.07020 0.00002 0.00000 0.00005 0.00005 2.07025 R24 2.86291 -0.00003 0.00000 0.00034 0.00034 2.86325 R25 2.07666 -0.00002 0.00000 -0.00009 -0.00009 2.07657 R26 2.07022 0.00002 0.00000 0.00001 0.00001 2.07023 R27 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 A1 1.91989 0.00011 0.00000 0.00080 0.00080 1.92069 A2 1.91913 -0.00013 0.00000 -0.00117 -0.00118 1.91796 A3 1.91911 -0.00013 0.00000 -0.00108 -0.00108 1.91803 A4 1.91580 -0.00001 0.00000 0.00034 0.00034 1.91614 A5 1.91577 -0.00001 0.00000 0.00042 0.00042 1.91620 A6 1.87362 0.00017 0.00000 0.00069 0.00068 1.87431 A7 2.21957 0.00003 0.00000 -0.00128 -0.00128 2.21830 A8 1.90255 -0.00002 0.00000 -0.00043 -0.00043 1.90212 A9 1.86422 -0.00001 0.00000 0.00028 0.00028 1.86450 A10 1.99493 -0.00001 0.00000 -0.00031 -0.00031 1.99462 A11 1.54482 -0.00007 0.00000 0.00020 0.00020 1.54502 A12 1.86179 0.00011 0.00000 0.00309 0.00309 1.86487 A13 2.21941 0.00003 0.00000 -0.00076 -0.00076 2.21865 A14 1.90244 -0.00002 0.00000 -0.00009 -0.00009 1.90235 A15 1.86439 -0.00002 0.00000 -0.00038 -0.00038 1.86401 A16 1.99482 -0.00001 0.00000 0.00002 0.00002 1.99484 A17 1.54516 -0.00008 0.00000 -0.00083 -0.00083 1.54433 A18 1.86189 0.00011 0.00000 0.00289 0.00289 1.86478 A19 1.82262 0.00011 0.00000 0.00116 0.00115 1.82377 A20 1.82264 0.00011 0.00000 0.00105 0.00104 1.82368 A21 1.06132 -0.00005 0.00000 -0.00402 -0.00401 1.05731 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 2.06777 -0.00002 0.00000 -0.00033 -0.00033 2.06744 A25 2.09016 0.00002 0.00000 0.00031 0.00031 2.09047 A26 2.09925 0.00001 0.00000 0.00013 0.00013 2.09938 A27 2.06771 -0.00002 0.00000 -0.00011 -0.00011 2.06760 A28 2.09016 0.00002 0.00000 0.00028 0.00028 2.09044 A29 2.09927 0.00000 0.00000 0.00004 0.00004 2.09931 A30 1.72704 0.00007 0.00000 0.00016 0.00016 1.72720 A31 1.63418 -0.00006 0.00000 0.00056 0.00056 1.63474 A32 1.73937 -0.00002 0.00000 0.00039 0.00039 1.73976 A33 2.09930 0.00002 0.00000 -0.00017 -0.00017 2.09912 A34 2.08075 -0.00001 0.00000 0.00001 0.00001 2.08076 A35 2.01676 -0.00001 0.00000 -0.00033 -0.00033 2.01644 A36 1.96776 0.00000 0.00000 -0.00019 -0.00019 1.96758 A37 1.87985 -0.00001 0.00000 -0.00016 -0.00016 1.87969 A38 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A39 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A40 1.94986 -0.00001 0.00000 -0.00081 -0.00081 1.94905 A41 1.84397 0.00003 0.00000 0.00033 0.00033 1.84430 A42 1.96775 0.00000 0.00000 -0.00015 -0.00015 1.96760 A43 1.90711 -0.00001 0.00000 0.00028 0.00028 1.90739 A44 1.94987 -0.00001 0.00000 -0.00083 -0.00083 1.94903 A45 1.87988 -0.00001 0.00000 -0.00026 -0.00026 1.87962 A46 1.90987 0.00000 0.00000 0.00060 0.00060 1.91047 A47 1.84394 0.00003 0.00000 0.00041 0.00041 1.84435 A48 1.72690 0.00007 0.00000 0.00074 0.00074 1.72764 A49 1.63408 -0.00007 0.00000 0.00114 0.00114 1.63522 A50 1.73921 -0.00002 0.00000 0.00053 0.00053 1.73974 A51 2.09938 0.00002 0.00000 -0.00047 -0.00047 2.09891 A52 2.08078 -0.00001 0.00000 -0.00011 -0.00011 2.08067 A53 2.01682 -0.00001 0.00000 -0.00048 -0.00048 2.01634 A54 2.15479 0.00002 0.00000 0.00099 0.00098 2.15577 A55 2.15473 0.00002 0.00000 0.00111 0.00110 2.15583 D1 2.59168 0.00001 0.00000 0.00200 0.00199 2.59367 D2 -2.59174 -0.00001 0.00000 -0.00185 -0.00185 -2.59359 D3 -1.57959 -0.00001 0.00000 0.00217 0.00217 -1.57742 D4 -0.47983 -0.00003 0.00000 -0.00168 -0.00167 -0.48151 D5 0.47982 0.00003 0.00000 0.00165 0.00165 0.48147 D6 1.57959 0.00002 0.00000 -0.00220 -0.00220 1.57739 D7 1.92784 -0.00007 0.00000 -0.00074 -0.00074 1.92710 D8 -2.24099 -0.00002 0.00000 -0.00028 -0.00028 -2.24127 D9 -0.15951 0.00006 0.00000 0.00082 0.00082 -0.15870 D10 -1.92794 0.00007 0.00000 0.00106 0.00106 -1.92688 D11 2.24092 0.00002 0.00000 0.00049 0.00049 2.24141 D12 0.15943 -0.00006 0.00000 -0.00055 -0.00055 0.15887 D13 0.00055 0.00000 0.00000 -0.00167 -0.00167 -0.00112 D14 2.51050 -0.00001 0.00000 -0.00303 -0.00303 2.50748 D15 -1.76709 0.00010 0.00000 0.00010 0.00010 -1.76699 D16 -2.51010 0.00001 0.00000 0.00179 0.00179 -2.50832 D17 -0.00014 0.00000 0.00000 0.00043 0.00043 0.00029 D18 2.00544 0.00011 0.00000 0.00356 0.00356 2.00900 D19 1.76765 -0.00010 0.00000 -0.00175 -0.00175 1.76590 D20 -2.00558 -0.00011 0.00000 -0.00311 -0.00311 -2.00869 D21 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D22 -0.09954 0.00005 0.00000 0.00014 0.00014 -0.09940 D23 -2.69925 0.00005 0.00000 0.00348 0.00348 -2.69576 D24 1.90747 0.00008 0.00000 0.00186 0.00186 1.90933 D25 -0.98633 0.00000 0.00000 -0.00010 -0.00010 -0.98643 D26 1.13309 0.00002 0.00000 -0.00020 -0.00020 1.13289 D27 -3.11340 -0.00001 0.00000 -0.00036 -0.00036 -3.11376 D28 1.25774 0.00000 0.00000 -0.00133 -0.00133 1.25641 D29 -2.90602 0.00002 0.00000 -0.00143 -0.00143 -2.90745 D30 -0.86933 -0.00001 0.00000 -0.00159 -0.00159 -0.87092 D31 -3.01905 -0.00002 0.00000 -0.00125 -0.00125 -3.02030 D32 -0.89962 0.00000 0.00000 -0.00135 -0.00135 -0.90098 D33 1.13707 -0.00003 0.00000 -0.00151 -0.00151 1.13556 D34 0.09977 -0.00005 0.00000 -0.00083 -0.00083 0.09894 D35 2.69886 -0.00004 0.00000 -0.00229 -0.00229 2.69657 D36 -1.90744 -0.00008 0.00000 -0.00184 -0.00184 -1.90928 D37 0.98631 0.00000 0.00000 0.00001 0.00001 0.98632 D38 -1.13308 -0.00002 0.00000 0.00003 0.00003 -1.13304 D39 3.11343 0.00001 0.00000 0.00018 0.00018 3.11361 D40 -1.25775 0.00000 0.00000 0.00120 0.00120 -1.25655 D41 2.90605 -0.00002 0.00000 0.00122 0.00122 2.90727 D42 0.86937 0.00001 0.00000 0.00137 0.00137 0.87074 D43 3.01903 0.00002 0.00000 0.00113 0.00113 3.02015 D44 0.89964 0.00000 0.00000 0.00115 0.00115 0.90079 D45 -1.13704 0.00003 0.00000 0.00130 0.00130 -1.13574 D46 1.27616 0.00002 0.00000 -0.00541 -0.00541 1.27075 D47 -0.44621 -0.00004 0.00000 -0.00531 -0.00531 -0.45152 D48 -1.27606 -0.00002 0.00000 0.00482 0.00482 -1.27124 D49 0.44628 0.00004 0.00000 0.00491 0.00490 0.45118 D50 -0.00015 0.00000 0.00000 0.00043 0.00043 0.00028 D51 -2.89933 -0.00001 0.00000 -0.00050 -0.00050 -2.89983 D52 2.89915 0.00001 0.00000 0.00096 0.00096 2.90011 D53 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D54 1.13897 -0.00002 0.00000 -0.00012 -0.00012 1.13885 D55 -0.59865 0.00001 0.00000 -0.00181 -0.00181 -0.60046 D56 2.99611 0.00000 0.00000 0.00094 0.00094 2.99705 D57 -1.75903 -0.00003 0.00000 -0.00068 -0.00068 -1.75971 D58 2.78654 0.00000 0.00000 -0.00237 -0.00237 2.78417 D59 0.09811 -0.00001 0.00000 0.00038 0.00038 0.09850 D60 -1.13888 0.00002 0.00000 0.00017 0.00017 -1.13871 D61 0.59893 -0.00001 0.00000 0.00089 0.00089 0.59982 D62 -2.99630 0.00000 0.00000 -0.00040 -0.00040 -2.99670 D63 1.75899 0.00003 0.00000 0.00115 0.00115 1.76014 D64 -2.78638 0.00000 0.00000 0.00186 0.00186 -2.78452 D65 -0.09842 0.00001 0.00000 0.00057 0.00057 -0.09785 D66 1.22287 0.00005 0.00000 -0.00022 -0.00022 1.22266 D67 -2.95492 0.00003 0.00000 -0.00012 -0.00012 -2.95504 D68 -0.95849 0.00006 0.00000 0.00050 0.00051 -0.95798 D69 -0.56730 0.00000 0.00000 -0.00072 -0.00072 -0.56801 D70 1.53809 -0.00002 0.00000 -0.00062 -0.00062 1.53748 D71 -2.74866 0.00001 0.00000 0.00000 0.00001 -2.74865 D72 3.01209 -0.00001 0.00000 0.00045 0.00045 3.01254 D73 -1.16571 -0.00003 0.00000 0.00055 0.00055 -1.16516 D74 0.83073 0.00000 0.00000 0.00117 0.00117 0.83190 D75 0.00013 0.00000 0.00000 -0.00060 -0.00060 -0.00048 D76 2.08986 -0.00001 0.00000 -0.00083 -0.00083 2.08903 D77 -2.15928 0.00001 0.00000 -0.00065 -0.00065 -2.15992 D78 -2.08958 0.00001 0.00000 -0.00046 -0.00046 -2.09004 D79 0.00015 0.00000 0.00000 -0.00069 -0.00069 -0.00054 D80 2.03420 0.00003 0.00000 -0.00050 -0.00050 2.03370 D81 2.15952 -0.00001 0.00000 -0.00055 -0.00055 2.15897 D82 -2.03393 -0.00002 0.00000 -0.00078 -0.00077 -2.03471 D83 0.00011 0.00000 0.00000 -0.00059 -0.00059 -0.00048 D84 1.77937 -0.00005 0.00000 -0.00495 -0.00495 1.77442 D85 -0.41233 -0.00004 0.00000 -0.00459 -0.00459 -0.41691 D86 -2.48437 -0.00005 0.00000 -0.00466 -0.00466 -2.48903 D87 -1.22293 -0.00005 0.00000 0.00040 0.00040 -1.22253 D88 0.56703 0.00000 0.00000 0.00187 0.00187 0.56890 D89 -3.01191 0.00001 0.00000 -0.00069 -0.00069 -3.01260 D90 2.95487 -0.00003 0.00000 0.00031 0.00031 2.95518 D91 -1.53836 0.00002 0.00000 0.00179 0.00179 -1.53658 D92 1.16588 0.00002 0.00000 -0.00078 -0.00077 1.16511 D93 0.95844 -0.00006 0.00000 -0.00034 -0.00034 0.95810 D94 2.74840 -0.00001 0.00000 0.00114 0.00114 2.74953 D95 -0.83054 -0.00001 0.00000 -0.00143 -0.00143 -0.83197 D96 0.41217 0.00004 0.00000 0.00550 0.00550 0.41767 D97 -1.77953 0.00005 0.00000 0.00585 0.00585 -1.77368 D98 2.48419 0.00004 0.00000 0.00564 0.00564 2.48983 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009824 0.001800 NO RMS Displacement 0.001866 0.001200 NO Predicted change in Energy=-2.798542D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231429 -0.572846 -0.022985 2 6 0 -2.921651 0.123219 -1.357190 3 6 0 -2.921778 -1.265971 -1.358393 4 1 0 -1.400180 -0.573693 1.062629 5 1 0 -3.200684 0.773767 -2.169285 6 1 0 -3.201760 -1.915347 -2.171063 7 1 0 -0.154378 -0.572988 -0.236474 8 8 0 -1.839257 -1.720101 -0.608795 9 8 0 -1.838659 0.575597 -0.606995 10 6 0 -5.780245 0.133118 -1.015273 11 6 0 -5.780863 -1.274672 -1.016229 12 6 0 -4.838969 -1.936434 -0.243400 13 6 0 -4.390388 -1.352007 1.080537 14 6 0 -4.389862 0.206187 1.081643 15 6 0 -4.837428 0.792846 -0.241706 16 1 0 -6.345692 0.674321 -1.771423 17 1 0 -6.346799 -1.814331 -1.773125 18 1 0 -4.737629 -3.016639 -0.338117 19 1 0 -5.078627 -1.715243 1.856380 20 1 0 -5.078264 0.568800 1.857619 21 1 0 -4.735327 1.873133 -0.334697 22 1 0 -3.406513 0.610225 1.346099 23 1 0 -3.407180 -1.757100 1.343954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263065 0.000000 3 C 2.262967 1.389190 0.000000 4 H 1.098651 2.942122 2.942083 0.000000 5 H 3.209040 1.077297 2.212660 3.937350 0.000000 6 H 3.209167 2.212826 1.077270 3.937319 2.689115 7 H 1.098005 3.065699 3.065523 1.799914 3.850907 8 O 1.424368 2.264840 1.392833 2.073813 3.241603 9 O 1.424331 1.392950 2.264755 2.073831 2.082097 10 C 4.709007 2.878986 3.200939 4.899206 2.897638 11 C 4.709187 3.200850 2.879499 4.899326 3.490410 12 C 3.862940 3.026352 2.316971 3.922759 3.706508 13 C 3.435677 3.205619 2.848262 3.089892 4.061484 14 C 3.435520 2.847882 3.205666 3.089785 3.507823 15 C 3.862148 2.315794 3.025794 3.922166 2.528805 16 H 5.546904 3.492757 3.957084 5.835021 3.171633 17 H 5.547187 3.957112 3.493346 5.835213 4.093071 18 H 4.285425 3.767624 2.720867 4.366765 4.481356 19 H 4.431480 4.284801 3.897257 3.932448 5.091937 20 H 4.431498 3.896732 4.284805 3.932633 4.447839 21 H 4.284540 2.719763 3.767080 4.366083 2.632385 22 H 2.829318 2.789272 3.327065 2.346783 3.525200 23 H 2.829289 3.326788 2.789176 2.346837 4.334833 6 7 8 9 10 6 H 0.000000 7 H 3.851116 0.000000 8 O 2.082117 2.072030 0.000000 9 O 3.241782 2.072037 2.295699 0.000000 10 C 3.490078 5.723241 4.373903 3.987302 0.000000 11 C 2.897564 5.723435 3.987564 4.374007 1.407791 12 C 2.529187 4.878978 3.029618 3.929932 2.401008 13 C 3.507576 4.503906 3.081818 3.615902 2.920569 14 C 4.061107 4.503762 3.615765 3.081655 2.517054 15 C 3.705690 4.878164 3.929209 3.028737 1.386561 16 H 4.092725 6.499555 5.233824 4.656069 1.088298 17 H 3.171723 6.499869 4.656444 5.234017 2.165152 18 H 2.632761 5.194992 3.186665 4.623903 3.386231 19 H 4.447805 5.471107 4.070704 4.670499 3.486417 20 H 5.091418 5.471157 4.670486 4.070554 2.989332 21 H 4.480698 5.194059 4.623169 3.185660 2.140722 22 H 4.334843 3.805379 3.421743 2.504784 3.382058 23 H 3.524569 3.805337 2.504592 3.421687 3.843217 11 12 13 14 15 11 C 0.000000 12 C 1.386491 0.000000 13 C 2.517107 1.515120 0.000000 14 C 2.920427 2.558957 1.558195 0.000000 15 C 2.400955 2.729281 2.559017 1.515168 0.000000 16 H 2.165161 3.379514 4.007854 3.490616 2.151497 17 H 1.088305 2.151400 3.490655 4.007717 3.379470 18 H 2.140706 1.089075 2.214532 3.538823 3.812011 19 H 2.989837 2.124956 1.098884 2.183234 3.278819 20 H 3.485834 3.278375 2.183239 1.098874 2.124939 21 H 3.386194 3.812071 3.538842 2.214514 1.089079 22 H 3.843302 3.326246 2.211083 1.095518 2.145226 23 H 3.381948 2.145198 1.095530 2.211102 3.325982 16 17 18 19 20 16 H 0.000000 17 H 2.488653 0.000000 18 H 4.273573 2.468648 0.000000 19 H 4.525089 3.845957 2.574049 0.000000 20 H 3.845446 4.524467 4.218135 2.284044 0.000000 21 H 2.468726 4.273560 4.889774 4.218426 2.573934 22 H 4.285070 4.924766 4.214570 2.909322 1.748748 23 H 4.924656 4.284953 2.487146 1.748733 2.909672 21 22 23 21 H 0.000000 22 H 2.487119 0.000000 23 H 4.214314 2.367327 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403104 -0.000337 0.418899 2 6 0 0.758418 0.695003 -0.971416 3 6 0 0.758575 -0.694187 -0.972185 4 1 0 2.198067 -0.000879 1.498248 5 1 0 0.506642 1.345248 -1.792610 6 1 0 0.506097 -1.343867 -1.793575 7 1 0 3.486703 -0.000345 0.241623 8 8 0 1.815448 -1.147885 -0.186589 9 8 0 1.815584 1.147814 -0.185494 10 6 0 -2.110029 0.704478 -0.725487 11 6 0 -2.110368 -0.703313 -0.726019 12 6 0 -1.194786 -1.364662 0.078148 13 6 0 -0.790925 -0.779742 1.416189 14 6 0 -0.790709 0.778453 1.416820 15 6 0 -1.193780 1.364619 0.079032 16 1 0 -2.649914 1.245342 -1.500331 17 1 0 -2.650528 -1.243311 -1.501285 18 1 0 -1.090139 -2.444877 -0.012779 19 1 0 -1.504712 -1.142866 2.168648 20 1 0 -1.504791 1.141178 2.169178 21 1 0 -1.088809 2.444897 -0.010825 22 1 0 0.183155 1.182755 1.713954 23 1 0 0.182975 -1.184571 1.712534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100613 1.0129581 0.9488551 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 650.5603402456 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS Opti TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000265 0.000345 0.000061 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668669 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 0.000095783 0.000001947 -0.000004185 2 6 0.000079300 -0.000133950 -0.000043585 3 6 0.000030339 0.000129757 -0.000025923 4 1 -0.000016532 0.000000057 0.000010510 5 1 -0.000028666 0.000017472 0.000036757 6 1 -0.000018042 -0.000017983 0.000026801 7 1 -0.000003296 0.000001869 -0.000014789 8 8 -0.000008083 -0.000069209 -0.000022027 9 8 -0.000016615 0.000070705 -0.000017802 10 6 0.000047095 0.000055234 0.000008976 11 6 0.000020242 -0.000051101 0.000000310 12 6 -0.000087221 0.000006264 0.000019591 13 6 0.000005737 -0.000000911 -0.000029842 14 6 0.000006922 0.000003426 -0.000041061 15 6 -0.000122165 -0.000014176 0.000027389 16 1 -0.000004557 0.000004922 0.000007615 17 1 -0.000005449 -0.000003967 0.000008750 18 1 0.000023924 0.000004994 -0.000011748 19 1 -0.000011421 0.000000009 -0.000006728 20 1 -0.000012707 0.000000714 -0.000006117 21 1 0.000032767 -0.000006633 -0.000016445 22 1 -0.000001419 -0.000010266 0.000048712 23 1 -0.000005938 0.000010828 0.000044840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133950 RMS 0.000040192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050483 RMS 0.000013071 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04019 0.00058 0.00105 0.00209 0.00371 Eigenvalues --- 0.00463 0.01368 0.01438 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02290 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03319 0.03725 Eigenvalues --- 0.04103 0.04284 0.04725 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05477 0.06162 0.06462 Eigenvalues --- 0.08225 0.08322 0.08875 0.09331 0.11184 Eigenvalues --- 0.11771 0.12150 0.12714 0.15476 0.16192 Eigenvalues --- 0.16905 0.18893 0.23027 0.23902 0.25515 Eigenvalues --- 0.26020 0.27565 0.28222 0.29801 0.30386 Eigenvalues --- 0.30981 0.32061 0.33287 0.33981 0.35160 Eigenvalues --- 0.35183 0.36041 0.36144 0.38802 0.38926 Eigenvalues --- 0.40715 0.40980 0.43200 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.57078 0.56229 -0.17136 0.16740 0.14798 D23 R5 D19 D15 D61 1 -0.14424 -0.13200 -0.12043 0.11507 -0.10612 RFO step: Lambda0=2.297927539D-07 Lambda=-1.21474636D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00151261 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07615 0.00005 0.00000 -0.00002 -0.00002 2.07613 R2 2.07493 0.00000 0.00000 0.00001 0.00001 2.07494 R3 2.69167 0.00004 0.00000 0.00016 0.00016 2.69182 R4 2.69160 0.00003 0.00000 0.00051 0.00051 2.69211 R5 2.62519 -0.00005 0.00000 0.00003 0.00003 2.62522 R6 2.03580 -0.00001 0.00000 -0.00015 -0.00015 2.03565 R7 2.63229 0.00001 0.00000 -0.00052 -0.00051 2.63178 R8 4.37622 0.00005 0.00000 0.00366 0.00366 4.37988 R9 2.03575 0.00000 0.00000 0.00011 0.00011 2.03585 R10 2.63207 0.00002 0.00000 0.00061 0.00061 2.63268 R11 4.37844 0.00004 0.00000 -0.00678 -0.00678 4.37166 R12 4.43478 0.00001 0.00000 0.01026 0.01026 4.44504 R13 4.43488 0.00002 0.00000 0.01045 0.01046 4.44534 R14 2.66034 0.00003 0.00000 -0.00005 -0.00005 2.66029 R15 2.62022 -0.00005 0.00000 -0.00016 -0.00016 2.62006 R16 2.05659 0.00000 0.00000 0.00003 0.00003 2.05661 R17 2.62009 -0.00003 0.00000 0.00049 0.00049 2.62058 R18 2.05660 0.00000 0.00000 -0.00004 -0.00004 2.05656 R19 2.86316 -0.00001 0.00000 0.00017 0.00018 2.86334 R20 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R21 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R22 2.07659 0.00000 0.00000 -0.00002 -0.00002 2.07657 R23 2.07025 0.00002 0.00000 -0.00003 -0.00003 2.07022 R24 2.86325 -0.00001 0.00000 -0.00029 -0.00029 2.86296 R25 2.07657 0.00000 0.00000 0.00007 0.00007 2.07664 R26 2.07023 0.00002 0.00000 0.00009 0.00009 2.07032 R27 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 A1 1.92069 0.00002 0.00000 0.00019 0.00019 1.92087 A2 1.91796 -0.00001 0.00000 0.00008 0.00008 1.91803 A3 1.91803 -0.00001 0.00000 -0.00028 -0.00028 1.91775 A4 1.91614 0.00000 0.00000 0.00012 0.00012 1.91627 A5 1.91620 0.00000 0.00000 -0.00015 -0.00015 1.91605 A6 1.87431 0.00000 0.00000 0.00003 0.00003 1.87434 A7 2.21830 0.00001 0.00000 0.00083 0.00083 2.21912 A8 1.90212 0.00002 0.00000 0.00067 0.00067 1.90280 A9 1.86450 0.00000 0.00000 -0.00111 -0.00111 1.86339 A10 1.99462 -0.00002 0.00000 0.00039 0.00039 1.99500 A11 1.54502 -0.00002 0.00000 -0.00223 -0.00223 1.54278 A12 1.86487 0.00000 0.00000 0.00041 0.00041 1.86528 A13 2.21865 0.00001 0.00000 -0.00092 -0.00092 2.21772 A14 1.90235 0.00001 0.00000 -0.00046 -0.00046 1.90189 A15 1.86401 0.00000 0.00000 0.00123 0.00123 1.86524 A16 1.99484 -0.00002 0.00000 -0.00073 -0.00073 1.99411 A17 1.54433 -0.00002 0.00000 0.00121 0.00121 1.54554 A18 1.86478 0.00000 0.00000 0.00098 0.00098 1.86576 A19 1.82377 0.00001 0.00000 -0.00082 -0.00082 1.82295 A20 1.82368 0.00001 0.00000 -0.00032 -0.00032 1.82336 A21 1.05731 -0.00001 0.00000 -0.00291 -0.00291 1.05440 A22 1.86543 -0.00001 0.00000 0.00014 0.00014 1.86557 A23 1.86547 -0.00002 0.00000 -0.00007 -0.00007 1.86540 A24 2.06744 0.00000 0.00000 0.00028 0.00028 2.06772 A25 2.09047 0.00000 0.00000 0.00002 0.00002 2.09049 A26 2.09938 0.00000 0.00000 -0.00013 -0.00013 2.09925 A27 2.06760 -0.00001 0.00000 -0.00050 -0.00050 2.06710 A28 2.09044 0.00001 0.00000 0.00014 0.00014 2.09058 A29 2.09931 0.00000 0.00000 0.00021 0.00021 2.09952 A30 1.72720 0.00000 0.00000 0.00097 0.00097 1.72818 A31 1.63474 0.00000 0.00000 0.00206 0.00206 1.63680 A32 1.73976 -0.00001 0.00000 -0.00042 -0.00042 1.73934 A33 2.09912 0.00000 0.00000 -0.00088 -0.00089 2.09824 A34 2.08076 0.00000 0.00000 -0.00005 -0.00005 2.08070 A35 2.01644 0.00000 0.00000 -0.00022 -0.00022 2.01621 A36 1.96758 0.00000 0.00000 0.00001 0.00001 1.96759 A37 1.87969 -0.00001 0.00000 -0.00046 -0.00046 1.87923 A38 1.91048 0.00001 0.00000 0.00065 0.00066 1.91114 A39 1.90738 0.00000 0.00000 -0.00006 -0.00006 1.90732 A40 1.94905 -0.00001 0.00000 -0.00020 -0.00021 1.94884 A41 1.84430 0.00000 0.00000 0.00004 0.00004 1.84434 A42 1.96760 0.00000 0.00000 -0.00012 -0.00012 1.96748 A43 1.90739 0.00000 0.00000 -0.00013 -0.00013 1.90726 A44 1.94903 -0.00001 0.00000 -0.00014 -0.00014 1.94890 A45 1.87962 -0.00001 0.00000 -0.00008 -0.00008 1.87954 A46 1.91047 0.00001 0.00000 0.00066 0.00066 1.91114 A47 1.84435 0.00000 0.00000 -0.00021 -0.00021 1.84414 A48 1.72764 0.00000 0.00000 -0.00112 -0.00112 1.72652 A49 1.63522 0.00000 0.00000 -0.00022 -0.00022 1.63500 A50 1.73974 -0.00001 0.00000 -0.00051 -0.00051 1.73923 A51 2.09891 0.00001 0.00000 0.00021 0.00021 2.09911 A52 2.08067 0.00000 0.00000 0.00034 0.00034 2.08101 A53 2.01634 0.00000 0.00000 0.00028 0.00028 2.01661 A54 2.15577 0.00001 0.00000 0.00052 0.00052 2.15629 A55 2.15583 0.00001 0.00000 -0.00006 -0.00006 2.15577 D1 2.59367 0.00000 0.00000 0.00138 0.00138 2.59506 D2 -2.59359 -0.00001 0.00000 -0.00184 -0.00184 -2.59543 D3 -1.57742 0.00001 0.00000 0.00171 0.00171 -1.57572 D4 -0.48151 0.00001 0.00000 -0.00151 -0.00151 -0.48302 D5 0.48147 -0.00001 0.00000 0.00163 0.00163 0.48310 D6 1.57739 -0.00001 0.00000 -0.00159 -0.00159 1.57580 D7 1.92710 -0.00002 0.00000 0.00099 0.00099 1.92809 D8 -2.24127 0.00000 0.00000 0.00135 0.00135 -2.23991 D9 -0.15870 0.00000 0.00000 0.00126 0.00126 -0.15744 D10 -1.92688 0.00002 0.00000 -0.00210 -0.00210 -1.92898 D11 2.24141 -0.00001 0.00000 -0.00206 -0.00206 2.23934 D12 0.15887 -0.00001 0.00000 -0.00215 -0.00215 0.15673 D13 -0.00112 0.00001 0.00000 0.00562 0.00562 0.00450 D14 2.50748 0.00002 0.00000 0.00185 0.00185 2.50933 D15 -1.76699 0.00002 0.00000 0.00341 0.00341 -1.76357 D16 -2.50832 -0.00001 0.00000 0.00232 0.00232 -2.50600 D17 0.00029 0.00000 0.00000 -0.00145 -0.00145 -0.00116 D18 2.00900 0.00000 0.00000 0.00011 0.00011 2.00912 D19 1.76590 -0.00002 0.00000 0.00210 0.00209 1.76799 D20 -2.00869 -0.00001 0.00000 -0.00167 -0.00167 -2.01036 D21 0.00003 0.00000 0.00000 -0.00011 -0.00011 -0.00008 D22 -0.09940 0.00000 0.00000 0.00221 0.00221 -0.09718 D23 -2.69576 -0.00002 0.00000 -0.00078 -0.00078 -2.69654 D24 1.90933 0.00001 0.00000 0.00146 0.00146 1.91079 D25 -0.98643 0.00000 0.00000 0.00010 0.00010 -0.98634 D26 1.13289 0.00000 0.00000 0.00007 0.00006 1.13295 D27 -3.11376 0.00000 0.00000 0.00022 0.00022 -3.11354 D28 1.25641 0.00000 0.00000 -0.00007 -0.00007 1.25635 D29 -2.90745 0.00001 0.00000 -0.00010 -0.00010 -2.90755 D30 -0.87092 0.00001 0.00000 0.00005 0.00006 -0.87086 D31 -3.02030 -0.00002 0.00000 -0.00034 -0.00033 -3.02063 D32 -0.90098 -0.00002 0.00000 -0.00037 -0.00037 -0.90134 D33 1.13556 -0.00002 0.00000 -0.00021 -0.00021 1.13535 D34 0.09894 0.00000 0.00000 0.00010 0.00010 0.09904 D35 2.69657 0.00002 0.00000 -0.00323 -0.00323 2.69334 D36 -1.90928 -0.00001 0.00000 -0.00162 -0.00162 -1.91090 D37 0.98632 0.00000 0.00000 0.00036 0.00036 0.98668 D38 -1.13304 0.00000 0.00000 0.00064 0.00064 -1.13240 D39 3.11361 0.00000 0.00000 0.00048 0.00048 3.11409 D40 -1.25655 0.00000 0.00000 0.00065 0.00065 -1.25590 D41 2.90727 0.00000 0.00000 0.00093 0.00093 2.90820 D42 0.87074 -0.00001 0.00000 0.00076 0.00076 0.87150 D43 3.02015 0.00002 0.00000 0.00092 0.00092 3.02107 D44 0.90079 0.00002 0.00000 0.00119 0.00120 0.90199 D45 -1.13574 0.00002 0.00000 0.00103 0.00103 -1.13471 D46 1.27075 -0.00001 0.00000 -0.00347 -0.00346 1.26728 D47 -0.45152 -0.00001 0.00000 -0.00302 -0.00302 -0.45454 D48 -1.27124 0.00001 0.00000 0.00595 0.00595 -1.26529 D49 0.45118 0.00001 0.00000 0.00466 0.00466 0.45584 D50 0.00028 0.00000 0.00000 -0.00141 -0.00141 -0.00113 D51 -2.89983 0.00000 0.00000 -0.00078 -0.00078 -2.90062 D52 2.90011 0.00000 0.00000 -0.00064 -0.00064 2.89947 D53 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D54 1.13885 0.00000 0.00000 -0.00022 -0.00022 1.13863 D55 -0.60046 0.00000 0.00000 0.00068 0.00068 -0.59978 D56 2.99705 -0.00001 0.00000 -0.00142 -0.00142 2.99563 D57 -1.75971 0.00000 0.00000 -0.00102 -0.00102 -1.76072 D58 2.78417 0.00000 0.00000 -0.00012 -0.00012 2.78405 D59 0.09850 -0.00001 0.00000 -0.00222 -0.00222 0.09628 D60 -1.13871 0.00000 0.00000 -0.00028 -0.00028 -1.13899 D61 0.59982 0.00000 0.00000 0.00254 0.00254 0.60236 D62 -2.99670 0.00001 0.00000 -0.00037 -0.00037 -2.99707 D63 1.76014 0.00000 0.00000 -0.00092 -0.00092 1.75922 D64 -2.78452 0.00000 0.00000 0.00189 0.00189 -2.78263 D65 -0.09785 0.00001 0.00000 -0.00101 -0.00101 -0.09887 D66 1.22266 0.00000 0.00000 -0.00087 -0.00087 1.22178 D67 -2.95504 0.00000 0.00000 -0.00125 -0.00125 -2.95629 D68 -0.95798 0.00000 0.00000 -0.00111 -0.00111 -0.95909 D69 -0.56801 0.00000 0.00000 -0.00310 -0.00310 -0.57111 D70 1.53748 0.00000 0.00000 -0.00348 -0.00348 1.53400 D71 -2.74865 0.00000 0.00000 -0.00334 -0.00334 -2.75199 D72 3.01254 -0.00001 0.00000 -0.00035 -0.00035 3.01219 D73 -1.16516 -0.00001 0.00000 -0.00072 -0.00073 -1.16589 D74 0.83190 -0.00001 0.00000 -0.00059 -0.00058 0.83132 D75 -0.00048 0.00000 0.00000 0.00237 0.00237 0.00189 D76 2.08903 -0.00001 0.00000 0.00211 0.00210 2.09113 D77 -2.15992 -0.00001 0.00000 0.00169 0.00169 -2.15824 D78 -2.09004 0.00001 0.00000 0.00298 0.00298 -2.08706 D79 -0.00054 0.00000 0.00000 0.00272 0.00272 0.00218 D80 2.03370 0.00000 0.00000 0.00230 0.00230 2.03600 D81 2.15897 0.00001 0.00000 0.00309 0.00309 2.16206 D82 -2.03471 0.00000 0.00000 0.00282 0.00282 -2.03189 D83 -0.00048 0.00000 0.00000 0.00241 0.00241 0.00193 D84 1.77442 -0.00001 0.00000 -0.00535 -0.00535 1.76907 D85 -0.41691 -0.00001 0.00000 -0.00570 -0.00570 -0.42262 D86 -2.48903 -0.00001 0.00000 -0.00555 -0.00555 -2.49457 D87 -1.22253 0.00000 0.00000 0.00009 0.00009 -1.22244 D88 0.56890 0.00000 0.00000 -0.00132 -0.00132 0.56758 D89 -3.01260 0.00001 0.00000 0.00072 0.00072 -3.01188 D90 2.95518 0.00000 0.00000 0.00038 0.00038 2.95556 D91 -1.53658 0.00000 0.00000 -0.00103 -0.00103 -1.53760 D92 1.16511 0.00001 0.00000 0.00101 0.00101 1.16612 D93 0.95810 0.00000 0.00000 0.00033 0.00033 0.95843 D94 2.74953 0.00000 0.00000 -0.00108 -0.00108 2.74845 D95 -0.83197 0.00001 0.00000 0.00096 0.00096 -0.83101 D96 0.41767 0.00001 0.00000 0.00201 0.00201 0.41969 D97 -1.77368 0.00001 0.00000 0.00177 0.00178 -1.77191 D98 2.48983 0.00001 0.00000 0.00166 0.00166 2.49148 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008145 0.001800 NO RMS Displacement 0.001513 0.001200 NO Predicted change in Energy=-4.924798D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229596 -0.573576 -0.024482 2 6 0 -2.921081 0.122741 -1.356862 3 6 0 -2.922743 -1.266464 -1.357215 4 1 0 -1.395870 -0.573976 1.061506 5 1 0 -3.201890 0.773765 -2.167857 6 1 0 -3.201778 -1.915268 -2.170741 7 1 0 -0.153070 -0.573880 -0.240629 8 8 0 -1.839208 -1.720835 -0.608633 9 8 0 -1.838039 0.575179 -0.607280 10 6 0 -5.780150 0.132994 -1.015384 11 6 0 -5.780090 -1.274769 -1.016725 12 6 0 -4.837106 -1.935806 -0.244139 13 6 0 -4.391672 -1.351511 1.081024 14 6 0 -4.391116 0.206645 1.082334 15 6 0 -4.838600 0.793261 -0.240885 16 1 0 -6.345706 0.674158 -1.771500 17 1 0 -6.345569 -1.814617 -1.773801 18 1 0 -4.735152 -3.015975 -0.338642 19 1 0 -5.082265 -1.714768 1.854749 20 1 0 -5.079798 0.569047 1.858213 21 1 0 -4.735973 1.873436 -0.334389 22 1 0 -3.407854 0.610504 1.347575 23 1 0 -3.409236 -1.756443 1.347476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263010 0.000000 3 C 2.263409 1.389206 0.000000 4 H 1.098643 2.942819 2.942974 0.000000 5 H 3.209257 1.077217 2.213051 3.937880 0.000000 6 H 3.208749 2.212391 1.077326 3.937993 2.689035 7 H 1.098011 3.064823 3.065539 1.800030 3.850410 8 O 1.424451 2.264745 1.393154 2.073933 3.242084 9 O 1.424604 1.392678 2.265090 2.073865 2.082048 10 C 4.710486 2.879408 3.200016 4.902570 2.895894 11 C 4.709906 3.200416 2.877574 4.902197 3.488367 12 C 3.862388 3.024388 2.313383 3.924460 3.703565 13 C 3.438902 3.206142 2.847805 3.095120 4.060493 14 C 3.439331 2.849162 3.205865 3.095367 3.507082 15 C 3.865227 2.317732 3.026411 3.926569 2.528323 16 H 5.548288 3.493429 3.956554 5.838205 3.170268 17 H 5.547384 3.956553 3.491382 5.837608 4.091175 18 H 4.284032 3.765524 2.717187 4.367445 4.478732 19 H 4.435864 4.285044 3.896309 3.939562 5.090182 20 H 4.435559 3.898199 4.284969 3.938600 4.447211 21 H 4.287026 2.721069 3.767353 4.369741 2.631405 22 H 2.833618 2.790850 3.327797 2.352213 3.525243 23 H 2.834126 3.329125 2.791435 2.352370 4.336185 6 7 8 9 10 6 H 0.000000 7 H 3.849581 0.000000 8 O 2.081966 2.072195 0.000000 9 O 3.241377 2.072170 2.296014 0.000000 10 C 3.489732 5.723980 4.374146 3.987771 0.000000 11 C 2.896496 5.723366 3.986987 4.373753 1.407763 12 C 2.527155 4.878016 3.027616 3.928271 2.400851 13 C 3.508226 4.507463 3.083247 3.617118 2.920027 14 C 4.061963 4.507825 3.617566 3.083637 2.516995 15 C 3.706705 4.880908 3.930937 3.030704 1.386477 16 H 4.092531 6.499993 5.234193 4.656637 1.088312 17 H 3.170349 6.499006 4.655502 5.233518 2.165198 18 H 2.630471 5.193160 3.183830 4.621884 3.386149 19 H 4.447584 5.476239 4.072555 4.672306 3.484097 20 H 5.092274 5.475771 4.672292 4.072799 2.989682 21 H 4.481097 5.196262 4.624418 3.187155 2.140842 22 H 4.335959 3.810351 3.423820 2.507394 3.382216 23 H 3.527905 3.810924 2.508509 3.424352 3.843737 11 12 13 14 15 11 C 0.000000 12 C 1.386751 0.000000 13 C 2.516773 1.515213 0.000000 14 C 2.920596 2.559011 1.558157 0.000000 15 C 2.401057 2.729070 2.558757 1.515015 0.000000 16 H 2.165161 3.379441 4.007304 3.490467 2.151357 17 H 1.088286 2.151746 3.490301 4.007854 3.379617 18 H 2.140909 1.089078 2.214469 3.538759 3.811894 19 H 2.987627 2.124686 1.098874 2.183149 3.277387 20 H 3.486449 3.279188 2.183136 1.098911 2.124773 21 H 3.386290 3.811654 3.538676 2.214549 1.089061 22 H 3.843393 3.325659 2.210984 1.095564 2.145610 23 H 3.382662 2.145745 1.095512 2.210906 3.326705 16 17 18 19 20 16 H 0.000000 17 H 2.488776 0.000000 18 H 4.273646 2.469085 0.000000 19 H 4.522492 3.843472 2.573828 0.000000 20 H 3.845567 4.524992 4.218689 2.283819 0.000000 21 H 2.468764 4.273692 4.889414 4.217517 2.574325 22 H 4.285284 4.924872 4.213834 2.909943 1.748676 23 H 4.925311 4.285767 2.487462 1.748740 2.908528 21 22 23 21 H 0.000000 22 H 2.487550 0.000000 23 H 4.214846 2.366947 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404739 0.001209 0.418364 2 6 0 0.758884 0.693081 -0.972208 3 6 0 0.758250 -0.696122 -0.969376 4 1 0 2.201748 0.003180 1.498089 5 1 0 0.505251 1.342004 -1.793771 6 1 0 0.507427 -1.347028 -1.790377 7 1 0 3.487974 0.001278 0.238833 8 8 0 1.816119 -1.147887 -0.183438 9 8 0 1.815562 1.148123 -0.187403 10 6 0 -2.110125 0.701806 -0.727864 11 6 0 -2.108990 -0.705955 -0.725917 12 6 0 -1.192254 -1.364445 0.079729 13 6 0 -0.792424 -0.776734 1.417862 14 6 0 -0.793053 0.781421 1.415555 15 6 0 -1.195853 1.364620 0.076563 16 1 0 -2.650120 1.240766 -1.503977 17 1 0 -2.648085 -1.248007 -1.500464 18 1 0 -1.086366 -2.444746 -0.008744 19 1 0 -1.508583 -1.138764 2.168579 20 1 0 -1.507905 1.145054 2.166796 21 1 0 -1.090905 2.444660 -0.015929 22 1 0 0.180358 1.186687 1.713030 23 1 0 0.180711 -1.180254 1.718406 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100657 1.0126400 0.9485730 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 650.5150000820 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS Opti TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001030 0.000201 -0.000242 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668698 A.U. after 9 cycles NFock= 9 Conv=0.51D-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 -0.000044506 -0.000007374 -0.000039216 2 6 -0.000100646 0.000032070 0.000045878 3 6 0.000105793 -0.000016165 -0.000023271 4 1 -0.000015477 0.000000056 0.000004071 5 1 0.000025795 0.000004685 -0.000021015 6 1 -0.000023932 -0.000004434 0.000022727 7 1 -0.000000616 -0.000007674 -0.000004993 8 8 -0.000008840 0.000048503 0.000023976 9 8 0.000034368 -0.000056019 0.000007293 10 6 -0.000059308 -0.000019318 -0.000019079 11 6 0.000057312 0.000001251 0.000009891 12 6 -0.000064162 0.000026882 0.000020727 13 6 -0.000004278 -0.000010559 -0.000011666 14 6 -0.000007865 0.000000009 0.000034498 15 6 0.000076868 0.000010614 -0.000015163 16 1 -0.000002205 -0.000002751 0.000001792 17 1 0.000002673 -0.000001202 -0.000003654 18 1 0.000018443 0.000003648 -0.000016967 19 1 0.000001795 0.000001094 0.000003246 20 1 0.000005233 -0.000003954 -0.000000769 21 1 -0.000020661 0.000003618 0.000006429 22 1 0.000001779 0.000005220 -0.000019480 23 1 0.000022436 -0.000008201 -0.000005254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105793 RMS 0.000029901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050501 RMS 0.000009400 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 --- -0.03916 0.00070 0.00121 0.00214 0.00376 Eigenvalues --- 0.00509 0.01368 0.01412 0.01473 0.01492 Eigenvalues --- 0.01794 0.01980 0.02293 0.02353 0.02514 Eigenvalues --- 0.02900 0.03109 0.03312 0.03324 0.03726 Eigenvalues --- 0.04110 0.04285 0.04726 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05463 0.06153 0.06463 Eigenvalues --- 0.08225 0.08330 0.08875 0.09338 0.11185 Eigenvalues --- 0.11771 0.12151 0.12716 0.15479 0.16199 Eigenvalues --- 0.16906 0.18893 0.23011 0.23905 0.25520 Eigenvalues --- 0.26020 0.27564 0.28224 0.29803 0.30386 Eigenvalues --- 0.30981 0.32063 0.33288 0.33980 0.35160 Eigenvalues --- 0.35183 0.36041 0.36144 0.38804 0.38926 Eigenvalues --- 0.40724 0.40979 0.43201 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.57091 0.55904 -0.17399 0.16913 0.15054 D23 R5 D19 D15 D61 1 -0.14583 -0.13141 -0.11943 0.11324 -0.10732 RFO step: Lambda0=5.418777246D-09 Lambda=-7.65215714D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082970 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07613 0.00000 0.00000 0.00001 0.00001 2.07614 R2 2.07494 0.00000 0.00000 0.00002 0.00002 2.07496 R3 2.69182 -0.00005 0.00000 0.00012 0.00012 2.69195 R4 2.69211 -0.00004 0.00000 -0.00030 -0.00030 2.69181 R5 2.62522 0.00000 0.00000 0.00001 0.00001 2.62523 R6 2.03565 0.00001 0.00000 0.00016 0.00016 2.03580 R7 2.63178 -0.00001 0.00000 0.00068 0.00068 2.63246 R8 4.37988 -0.00002 0.00000 -0.00627 -0.00627 4.37361 R9 2.03585 -0.00001 0.00000 -0.00017 -0.00017 2.03569 R10 2.63268 -0.00003 0.00000 -0.00073 -0.00073 2.63195 R11 4.37166 0.00000 0.00000 0.00609 0.00609 4.37775 R12 4.44504 0.00000 0.00000 0.00087 0.00087 4.44590 R13 4.44534 -0.00001 0.00000 0.00104 0.00104 4.44638 R14 2.66029 -0.00001 0.00000 -0.00002 -0.00002 2.66027 R15 2.62006 0.00004 0.00000 0.00041 0.00041 2.62048 R16 2.05661 0.00000 0.00000 -0.00004 -0.00004 2.05657 R17 2.62058 -0.00003 0.00000 -0.00041 -0.00041 2.62017 R18 2.05656 0.00000 0.00000 0.00004 0.00004 2.05660 R19 2.86334 -0.00001 0.00000 -0.00029 -0.00029 2.86305 R20 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05803 R21 2.94449 0.00000 0.00000 0.00003 0.00002 2.94451 R22 2.07657 0.00000 0.00000 0.00005 0.00005 2.07662 R23 2.07022 0.00001 0.00000 0.00010 0.00010 2.07031 R24 2.86296 0.00001 0.00000 0.00028 0.00028 2.86325 R25 2.07664 -0.00001 0.00000 -0.00006 -0.00006 2.07658 R26 2.07032 0.00000 0.00000 -0.00006 -0.00006 2.07025 R27 2.05803 0.00000 0.00000 0.00003 0.00003 2.05805 A1 1.92087 0.00000 0.00000 0.00000 0.00000 1.92088 A2 1.91803 0.00000 0.00000 -0.00023 -0.00023 1.91780 A3 1.91775 0.00000 0.00000 0.00021 0.00021 1.91797 A4 1.91627 -0.00001 0.00000 -0.00018 -0.00018 1.91609 A5 1.91605 0.00000 0.00000 0.00016 0.00016 1.91621 A6 1.87434 0.00001 0.00000 0.00003 0.00003 1.87437 A7 2.21912 0.00000 0.00000 -0.00098 -0.00099 2.21813 A8 1.90280 -0.00002 0.00000 -0.00074 -0.00074 1.90206 A9 1.86339 0.00001 0.00000 0.00142 0.00142 1.86481 A10 1.99500 0.00001 0.00000 -0.00070 -0.00071 1.99430 A11 1.54278 0.00000 0.00000 0.00204 0.00205 1.54483 A12 1.86528 0.00002 0.00000 0.00043 0.00043 1.86571 A13 2.21772 0.00001 0.00000 0.00115 0.00115 2.21887 A14 1.90189 0.00000 0.00000 0.00070 0.00070 1.90259 A15 1.86524 -0.00001 0.00000 -0.00143 -0.00143 1.86381 A16 1.99411 0.00000 0.00000 0.00069 0.00068 1.99479 A17 1.54554 -0.00001 0.00000 -0.00222 -0.00222 1.54332 A18 1.86576 0.00000 0.00000 -0.00038 -0.00038 1.86538 A19 1.82295 0.00000 0.00000 0.00001 0.00001 1.82296 A20 1.82336 0.00000 0.00000 -0.00042 -0.00042 1.82294 A21 1.05440 0.00001 0.00000 -0.00022 -0.00022 1.05418 A22 1.86557 0.00000 0.00000 -0.00010 -0.00010 1.86547 A23 1.86540 0.00001 0.00000 0.00017 0.00017 1.86558 A24 2.06772 -0.00002 0.00000 -0.00048 -0.00048 2.06723 A25 2.09049 0.00001 0.00000 0.00008 0.00008 2.09057 A26 2.09925 0.00001 0.00000 0.00020 0.00020 2.09946 A27 2.06710 0.00002 0.00000 0.00046 0.00046 2.06756 A28 2.09058 -0.00001 0.00000 -0.00007 -0.00007 2.09052 A29 2.09952 -0.00001 0.00000 -0.00020 -0.00020 2.09932 A30 1.72818 0.00000 0.00000 -0.00129 -0.00128 1.72689 A31 1.63680 0.00000 0.00000 -0.00126 -0.00126 1.63554 A32 1.73934 -0.00001 0.00000 -0.00025 -0.00025 1.73909 A33 2.09824 0.00001 0.00000 0.00067 0.00067 2.09891 A34 2.08070 0.00000 0.00000 0.00024 0.00024 2.08094 A35 2.01621 0.00000 0.00000 0.00033 0.00033 2.01655 A36 1.96759 0.00000 0.00000 -0.00009 -0.00009 1.96750 A37 1.87923 0.00000 0.00000 0.00020 0.00020 1.87943 A38 1.91114 0.00000 0.00000 0.00006 0.00006 1.91120 A39 1.90732 0.00000 0.00000 -0.00007 -0.00007 1.90725 A40 1.94884 0.00000 0.00000 0.00005 0.00005 1.94889 A41 1.84434 0.00000 0.00000 -0.00015 -0.00015 1.84419 A42 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A43 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A44 1.94890 0.00000 0.00000 -0.00001 -0.00001 1.94888 A45 1.87954 0.00000 0.00000 -0.00018 -0.00018 1.87936 A46 1.91114 -0.00001 0.00000 -0.00004 -0.00004 1.91110 A47 1.84414 0.00000 0.00000 0.00015 0.00015 1.84429 A48 1.72652 0.00000 0.00000 0.00123 0.00123 1.72775 A49 1.63500 0.00000 0.00000 0.00132 0.00132 1.63631 A50 1.73923 0.00001 0.00000 0.00007 0.00007 1.73930 A51 2.09911 0.00000 0.00000 -0.00060 -0.00060 2.09851 A52 2.08101 0.00000 0.00000 -0.00027 -0.00027 2.08074 A53 2.01661 0.00000 0.00000 -0.00029 -0.00029 2.01633 A54 2.15629 -0.00001 0.00000 -0.00020 -0.00020 2.15609 A55 2.15577 0.00000 0.00000 0.00028 0.00028 2.15605 D1 2.59506 0.00000 0.00000 0.00043 0.00043 2.59549 D2 -2.59543 0.00001 0.00000 0.00014 0.00014 -2.59529 D3 -1.57572 0.00000 0.00000 0.00007 0.00007 -1.57565 D4 -0.48302 0.00000 0.00000 -0.00023 -0.00023 -0.48325 D5 0.48310 0.00001 0.00000 0.00009 0.00009 0.48319 D6 1.57580 0.00001 0.00000 -0.00021 -0.00021 1.57559 D7 1.92809 0.00001 0.00000 0.00102 0.00102 1.92911 D8 -2.23991 0.00001 0.00000 0.00076 0.00076 -2.23915 D9 -0.15744 0.00001 0.00000 0.00088 0.00088 -0.15656 D10 -1.92898 0.00000 0.00000 0.00038 0.00038 -1.92860 D11 2.23934 0.00000 0.00000 0.00014 0.00014 2.23948 D12 0.15673 0.00000 0.00000 0.00024 0.00024 0.15697 D13 0.00450 -0.00003 0.00000 -0.00698 -0.00698 -0.00248 D14 2.50933 -0.00001 0.00000 -0.00251 -0.00251 2.50682 D15 -1.76357 -0.00001 0.00000 -0.00336 -0.00336 -1.76693 D16 -2.50600 0.00000 0.00000 -0.00264 -0.00264 -2.50864 D17 -0.00116 0.00001 0.00000 0.00182 0.00182 0.00066 D18 2.00912 0.00001 0.00000 0.00098 0.00098 2.01009 D19 1.76799 -0.00001 0.00000 -0.00352 -0.00352 1.76447 D20 -2.01036 0.00000 0.00000 0.00095 0.00095 -2.00941 D21 -0.00008 0.00000 0.00000 0.00010 0.00010 0.00002 D22 -0.09718 -0.00001 0.00000 -0.00126 -0.00126 -0.09844 D23 -2.69654 0.00001 0.00000 0.00258 0.00257 -2.69397 D24 1.91079 0.00000 0.00000 0.00026 0.00026 1.91105 D25 -0.98634 0.00000 0.00000 -0.00025 -0.00025 -0.98659 D26 1.13295 -0.00001 0.00000 -0.00036 -0.00036 1.13259 D27 -3.11354 0.00000 0.00000 -0.00035 -0.00035 -3.11390 D28 1.25635 0.00000 0.00000 -0.00027 -0.00027 1.25608 D29 -2.90755 0.00000 0.00000 -0.00038 -0.00038 -2.90793 D30 -0.87086 0.00000 0.00000 -0.00037 -0.00037 -0.87123 D31 -3.02063 0.00001 0.00000 -0.00031 -0.00031 -3.02094 D32 -0.90134 0.00001 0.00000 -0.00042 -0.00042 -0.90176 D33 1.13535 0.00001 0.00000 -0.00041 -0.00041 1.13494 D34 0.09904 -0.00001 0.00000 -0.00166 -0.00166 0.09739 D35 2.69334 0.00000 0.00000 0.00237 0.00237 2.69570 D36 -1.91090 -0.00001 0.00000 -0.00014 -0.00014 -1.91103 D37 0.98668 0.00000 0.00000 -0.00020 -0.00020 0.98648 D38 -1.13240 -0.00001 0.00000 -0.00038 -0.00038 -1.13278 D39 3.11409 0.00000 0.00000 -0.00040 -0.00040 3.11368 D40 -1.25590 0.00000 0.00000 -0.00032 -0.00032 -1.25622 D41 2.90820 -0.00001 0.00000 -0.00050 -0.00050 2.90770 D42 0.87150 -0.00001 0.00000 -0.00052 -0.00052 0.87098 D43 3.02107 0.00000 0.00000 -0.00028 -0.00028 3.02079 D44 0.90199 -0.00001 0.00000 -0.00046 -0.00046 0.90153 D45 -1.13471 0.00000 0.00000 -0.00048 -0.00048 -1.13519 D46 1.26728 0.00000 0.00000 -0.00156 -0.00156 1.26572 D47 -0.45454 0.00000 0.00000 -0.00103 -0.00103 -0.45557 D48 -1.26529 0.00000 0.00000 -0.00094 -0.00094 -1.26623 D49 0.45584 0.00000 0.00000 -0.00074 -0.00074 0.45510 D50 -0.00113 0.00001 0.00000 0.00180 0.00180 0.00066 D51 -2.90062 0.00001 0.00000 0.00095 0.00095 -2.89967 D52 2.89947 0.00001 0.00000 0.00092 0.00092 2.90039 D53 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00006 D54 1.13863 -0.00001 0.00000 0.00022 0.00022 1.13885 D55 -0.59978 0.00000 0.00000 -0.00195 -0.00195 -0.60173 D56 2.99563 0.00000 0.00000 0.00099 0.00099 2.99662 D57 -1.76072 0.00000 0.00000 0.00112 0.00112 -1.75961 D58 2.78405 0.00000 0.00000 -0.00105 -0.00105 2.78300 D59 0.09628 0.00001 0.00000 0.00189 0.00189 0.09817 D60 -1.13899 -0.00001 0.00000 0.00017 0.00017 -1.13882 D61 0.60236 -0.00001 0.00000 -0.00194 -0.00194 0.60041 D62 -2.99707 0.00000 0.00000 0.00120 0.00119 -2.99587 D63 1.75922 0.00000 0.00000 0.00104 0.00104 1.76026 D64 -2.78263 0.00000 0.00000 -0.00107 -0.00107 -2.78369 D65 -0.09887 0.00001 0.00000 0.00207 0.00207 -0.09680 D66 1.22178 0.00000 0.00000 0.00034 0.00034 1.22212 D67 -2.95629 0.00000 0.00000 0.00034 0.00034 -2.95595 D68 -0.95909 0.00000 0.00000 0.00030 0.00030 -0.95879 D69 -0.57111 0.00000 0.00000 0.00249 0.00249 -0.56863 D70 1.53400 0.00000 0.00000 0.00248 0.00248 1.53648 D71 -2.75199 0.00000 0.00000 0.00244 0.00244 -2.74955 D72 3.01219 -0.00001 0.00000 -0.00051 -0.00052 3.01167 D73 -1.16589 -0.00001 0.00000 -0.00052 -0.00052 -1.16640 D74 0.83132 -0.00001 0.00000 -0.00056 -0.00056 0.83076 D75 0.00189 0.00000 0.00000 -0.00261 -0.00261 -0.00072 D76 2.09113 0.00000 0.00000 -0.00278 -0.00278 2.08835 D77 -2.15824 0.00001 0.00000 -0.00259 -0.00259 -2.16083 D78 -2.08706 0.00000 0.00000 -0.00276 -0.00276 -2.08982 D79 0.00218 0.00000 0.00000 -0.00294 -0.00294 -0.00076 D80 2.03600 0.00000 0.00000 -0.00274 -0.00274 2.03325 D81 2.16206 0.00000 0.00000 -0.00256 -0.00256 2.15950 D82 -2.03189 0.00000 0.00000 -0.00274 -0.00274 -2.03462 D83 0.00193 0.00000 0.00000 -0.00254 -0.00254 -0.00061 D84 1.76907 0.00000 0.00000 0.00179 0.00179 1.77086 D85 -0.42262 0.00000 0.00000 0.00183 0.00183 -0.42079 D86 -2.49457 0.00000 0.00000 0.00197 0.00197 -2.49260 D87 -1.22244 0.00000 0.00000 0.00035 0.00035 -1.22209 D88 0.56758 0.00000 0.00000 0.00249 0.00249 0.57007 D89 -3.01188 -0.00001 0.00000 -0.00034 -0.00034 -3.01222 D90 2.95556 0.00000 0.00000 0.00041 0.00041 2.95596 D91 -1.53760 0.00000 0.00000 0.00254 0.00254 -1.53506 D92 1.16612 -0.00001 0.00000 -0.00029 -0.00029 1.16583 D93 0.95843 0.00000 0.00000 0.00035 0.00035 0.95877 D94 2.74845 0.00000 0.00000 0.00248 0.00248 2.75093 D95 -0.83101 -0.00001 0.00000 -0.00035 -0.00035 -0.83136 D96 0.41969 -0.00001 0.00000 0.00215 0.00215 0.42184 D97 -1.77191 0.00000 0.00000 0.00212 0.00212 -1.76978 D98 2.49148 0.00000 0.00000 0.00227 0.00227 2.49376 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003346 0.001800 NO RMS Displacement 0.000830 0.001200 YES Predicted change in Energy=-3.799002D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229485 -0.572741 -0.024600 2 6 0 -2.922043 0.123353 -1.356245 3 6 0 -2.921834 -1.265858 -1.357653 4 1 0 -1.395425 -0.573689 1.061442 5 1 0 -3.201172 0.773816 -2.168380 6 1 0 -3.202607 -1.915356 -2.169911 7 1 0 -0.153017 -0.572888 -0.241084 8 8 0 -1.838940 -1.720138 -0.608802 9 8 0 -1.838384 0.575822 -0.606909 10 6 0 -5.779779 0.133091 -1.015642 11 6 0 -5.780407 -1.274663 -1.016580 12 6 0 -4.838876 -1.936398 -0.243207 13 6 0 -4.391791 -1.352068 1.081208 14 6 0 -4.391172 0.206101 1.082244 15 6 0 -4.836869 0.792633 -0.241789 16 1 0 -6.344999 0.674384 -1.771887 17 1 0 -6.346093 -1.814399 -1.773611 18 1 0 -4.736782 -3.016492 -0.338256 19 1 0 -5.081346 -1.715100 1.856003 20 1 0 -5.081000 0.568690 1.856971 21 1 0 -4.734245 1.872858 -0.334880 22 1 0 -3.408272 0.609940 1.348724 23 1 0 -3.409024 -1.757061 1.346555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263311 0.000000 3 C 2.263071 1.389212 0.000000 4 H 1.098646 2.943066 2.942965 0.000000 5 H 3.208825 1.077302 2.212595 3.938050 0.000000 6 H 3.209079 2.212940 1.077239 3.937971 2.689173 7 H 1.098020 3.065264 3.064847 1.800042 3.849588 8 O 1.424517 2.265004 1.392770 2.073829 3.241568 9 O 1.424443 1.393035 2.264788 2.073881 2.081966 10 C 4.710153 2.877979 3.200293 4.902690 2.896299 11 C 4.710373 3.200011 2.878862 4.902816 3.489322 12 C 3.864590 3.025835 2.316606 3.926377 3.705891 13 C 3.439527 3.205964 2.848903 3.095880 4.061623 14 C 3.439181 2.848054 3.206044 3.095642 3.507842 15 C 3.863242 2.314413 3.024879 3.925401 2.527373 16 H 5.547686 3.491851 3.956537 5.838126 3.170291 17 H 5.548012 3.956412 3.492773 5.838321 4.092094 18 H 4.286191 3.766724 2.719913 4.369337 4.480390 19 H 4.436044 4.284978 3.897807 3.939563 5.091701 20 H 4.435916 3.896688 4.285018 3.939716 4.447391 21 H 4.284924 2.718093 3.765957 4.368412 2.630575 22 H 2.834055 2.791064 3.328621 2.352671 3.527005 23 H 2.834268 3.328398 2.791304 2.352921 4.336279 6 7 8 9 10 6 H 0.000000 7 H 3.850013 0.000000 8 O 2.082008 2.072134 0.000000 9 O 3.241920 2.072155 2.295961 0.000000 10 C 3.488593 5.723531 4.373807 3.987188 0.000000 11 C 2.895809 5.723758 3.987467 4.373976 1.407754 12 C 2.527846 4.880210 3.029859 3.930201 2.400987 13 C 3.507310 4.508080 3.083611 3.617511 2.920443 14 C 4.060761 4.507769 3.617170 3.083286 2.516881 15 C 3.704277 4.878844 3.928905 3.028404 1.386696 16 H 4.091430 6.499207 5.233648 4.655799 1.088291 17 H 3.169976 6.499552 4.656188 5.233907 2.165167 18 H 2.630809 5.195339 3.186097 4.623592 3.386233 19 H 4.447218 5.476391 4.072896 4.672372 3.485680 20 H 5.090641 5.476318 4.672229 4.072507 2.988301 21 H 4.479265 5.194047 4.622493 3.184700 2.140880 22 H 4.335921 3.810939 3.424029 2.508029 3.382552 23 H 3.526074 3.811095 2.507977 3.424219 3.843583 11 12 13 14 15 11 C 0.000000 12 C 1.386535 0.000000 13 C 2.516935 1.515059 0.000000 14 C 2.920222 2.558821 1.558170 0.000000 15 C 2.400891 2.729032 2.558937 1.515166 0.000000 16 H 2.165187 3.379564 4.007703 3.490386 2.151660 17 H 1.088307 2.151446 3.490421 4.007499 3.379475 18 H 2.140853 1.089065 2.214544 3.538697 3.811661 19 H 2.989048 2.124723 1.098902 2.183131 3.278601 20 H 3.484884 3.277932 2.183147 1.098880 2.124745 21 H 3.386156 3.811795 3.538747 2.214502 1.089075 22 H 3.843620 3.326366 2.210961 1.095531 2.145692 23 H 3.382392 2.145690 1.095563 2.210991 3.326036 16 17 18 19 20 16 H 0.000000 17 H 2.488785 0.000000 18 H 4.273667 2.468836 0.000000 19 H 4.524162 3.844937 2.574319 0.000000 20 H 3.844148 4.523350 4.217943 2.283791 0.000000 21 H 2.468979 4.273624 4.889352 4.218281 2.573967 22 H 4.285642 4.925158 4.214481 2.909007 1.748724 23 H 4.925095 4.285452 2.487508 1.748702 2.909493 21 22 23 21 H 0.000000 22 H 2.487506 0.000000 23 H 4.214232 2.367002 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404870 -0.000606 0.418219 2 6 0 0.758363 0.695355 -0.970028 3 6 0 0.758731 -0.693856 -0.971429 4 1 0 2.202214 -0.001571 1.498012 5 1 0 0.506868 1.345798 -1.791157 6 1 0 0.505702 -1.343374 -1.792736 7 1 0 3.488057 -0.000666 0.238345 8 8 0 1.815658 -1.148051 -0.186304 9 8 0 1.815964 1.147909 -0.184393 10 6 0 -2.109277 0.704861 -0.726481 11 6 0 -2.109759 -0.702892 -0.727440 12 6 0 -1.194928 -1.364554 0.077401 13 6 0 -0.793037 -0.780192 1.416209 14 6 0 -0.792579 0.777978 1.417265 15 6 0 -1.193190 1.364477 0.078887 16 1 0 -2.648583 1.246111 -1.501449 17 1 0 -2.649417 -1.242673 -1.503209 18 1 0 -1.089584 -2.444640 -0.014133 19 1 0 -1.508427 -1.143281 2.167187 20 1 0 -1.508299 1.140509 2.168166 21 1 0 -1.087558 2.444711 -0.010673 22 1 0 0.180691 1.181895 1.716906 23 1 0 0.180204 -1.185106 1.714713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100955 1.0126343 0.9485707 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 650.5171230894 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS Opti TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001193 0.000004 0.000282 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668854 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 -0.000023195 0.000005931 -0.000014374 2 6 0.000059733 0.000015960 -0.000013366 3 6 -0.000071060 -0.000026709 0.000029274 4 1 -0.000013007 0.000000719 0.000004409 5 1 -0.000011866 -0.000001489 0.000010111 6 1 0.000017496 -0.000000577 -0.000016359 7 1 -0.000000071 0.000005001 -0.000000574 8 8 0.000019651 0.000028637 0.000000014 9 8 -0.000005486 -0.000022532 0.000014731 10 6 0.000033562 -0.000002526 0.000010653 11 6 -0.000041406 0.000015332 -0.000013762 12 6 0.000057407 -0.000011433 -0.000009814 13 6 -0.000005103 0.000001992 0.000027346 14 6 -0.000001918 0.000005427 -0.000005037 15 6 -0.000031432 -0.000014927 0.000007347 16 1 0.000001935 0.000000495 -0.000002658 17 1 -0.000001133 0.000001993 0.000000955 18 1 -0.000016664 -0.000002932 0.000006264 19 1 0.000005941 0.000002047 0.000001346 20 1 0.000000469 -0.000000161 0.000001502 21 1 0.000008930 -0.000001761 -0.000007217 22 1 0.000014939 0.000003561 -0.000008184 23 1 0.000002279 -0.000002047 -0.000022609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071060 RMS 0.000018939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029885 RMS 0.000005701 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 --- -0.03896 0.00100 0.00111 0.00219 0.00479 Eigenvalues --- 0.00520 0.01369 0.01408 0.01471 0.01492 Eigenvalues --- 0.01790 0.01988 0.02301 0.02351 0.02528 Eigenvalues --- 0.02899 0.03115 0.03312 0.03338 0.03730 Eigenvalues --- 0.04110 0.04285 0.04726 0.04993 0.05274 Eigenvalues --- 0.05289 0.05448 0.05456 0.06147 0.06463 Eigenvalues --- 0.08226 0.08331 0.08878 0.09344 0.11188 Eigenvalues --- 0.11771 0.12156 0.12720 0.15487 0.16205 Eigenvalues --- 0.16908 0.18904 0.23030 0.23912 0.25532 Eigenvalues --- 0.26019 0.27567 0.28226 0.29804 0.30386 Eigenvalues --- 0.30981 0.32064 0.33292 0.33987 0.35160 Eigenvalues --- 0.35183 0.36042 0.36145 0.38809 0.38926 Eigenvalues --- 0.40754 0.40983 0.43202 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 -0.56519 -0.56450 0.17180 -0.17143 -0.15011 D23 R5 D19 D15 D61 1 0.14986 0.13126 0.11592 -0.11547 0.10618 RFO step: Lambda0=5.534682889D-09 Lambda=-2.83408218D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057881 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 R2 2.07496 0.00000 0.00000 -0.00004 -0.00004 2.07492 R3 2.69195 -0.00001 0.00000 -0.00016 -0.00016 2.69179 R4 2.69181 -0.00002 0.00000 -0.00001 -0.00001 2.69179 R5 2.62523 0.00001 0.00000 0.00001 0.00001 2.62524 R6 2.03580 -0.00001 0.00000 -0.00006 -0.00006 2.03575 R7 2.63246 -0.00001 0.00000 -0.00026 -0.00026 2.63220 R8 4.37361 0.00000 0.00000 0.00236 0.00236 4.37596 R9 2.03569 0.00001 0.00000 0.00006 0.00006 2.03575 R10 2.63195 0.00000 0.00000 0.00024 0.00024 2.63220 R11 4.37775 -0.00001 0.00000 -0.00195 -0.00195 4.37580 R12 4.44590 -0.00001 0.00000 -0.00443 -0.00443 4.44147 R13 4.44638 0.00000 0.00000 -0.00476 -0.00476 4.44162 R14 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R15 2.62048 -0.00002 0.00000 -0.00017 -0.00017 2.62030 R16 2.05657 0.00000 0.00000 0.00001 0.00001 2.05659 R17 2.62017 0.00003 0.00000 0.00013 0.00013 2.62030 R18 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R19 2.86305 0.00001 0.00000 0.00012 0.00012 2.86316 R20 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R21 2.94451 0.00000 0.00000 0.00001 0.00001 2.94453 R22 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07660 R23 2.07031 0.00000 0.00000 -0.00003 -0.00003 2.07028 R24 2.86325 -0.00001 0.00000 -0.00009 -0.00009 2.86316 R25 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R26 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R27 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 A1 1.92088 0.00000 0.00000 0.00003 0.00003 1.92091 A2 1.91780 0.00000 0.00000 0.00009 0.00009 1.91789 A3 1.91797 0.00000 0.00000 -0.00008 -0.00008 1.91789 A4 1.91609 0.00000 0.00000 0.00006 0.00006 1.91615 A5 1.91621 0.00000 0.00000 -0.00006 -0.00006 1.91615 A6 1.87437 0.00000 0.00000 -0.00004 -0.00005 1.87432 A7 2.21813 0.00000 0.00000 0.00040 0.00040 2.21853 A8 1.90206 0.00000 0.00000 0.00022 0.00022 1.90228 A9 1.86481 -0.00001 0.00000 -0.00052 -0.00052 1.86429 A10 1.99430 0.00000 0.00000 0.00023 0.00023 1.99453 A11 1.54483 0.00000 0.00000 -0.00067 -0.00067 1.54416 A12 1.86571 0.00000 0.00000 -0.00018 -0.00018 1.86553 A13 2.21887 0.00000 0.00000 -0.00035 -0.00035 2.21852 A14 1.90259 -0.00001 0.00000 -0.00031 -0.00031 1.90228 A15 1.86381 0.00001 0.00000 0.00050 0.00050 1.86430 A16 1.99479 0.00001 0.00000 -0.00027 -0.00027 1.99453 A17 1.54332 0.00001 0.00000 0.00086 0.00086 1.54418 A18 1.86538 0.00001 0.00000 0.00014 0.00014 1.86552 A19 1.82296 0.00000 0.00000 0.00080 0.00080 1.82376 A20 1.82294 0.00000 0.00000 0.00088 0.00088 1.82382 A21 1.05418 0.00000 0.00000 0.00124 0.00124 1.05542 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 2.06723 0.00001 0.00000 0.00018 0.00018 2.06742 A25 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A26 2.09946 -0.00001 0.00000 -0.00007 -0.00007 2.09938 A27 2.06756 -0.00001 0.00000 -0.00015 -0.00015 2.06741 A28 2.09052 0.00001 0.00000 0.00002 0.00002 2.09054 A29 2.09932 0.00001 0.00000 0.00007 0.00007 2.09939 A30 1.72689 0.00000 0.00000 0.00048 0.00048 1.72737 A31 1.63554 0.00000 0.00000 0.00025 0.00025 1.63579 A32 1.73909 0.00001 0.00000 0.00015 0.00015 1.73925 A33 2.09891 0.00000 0.00000 -0.00015 -0.00015 2.09876 A34 2.08094 0.00000 0.00000 -0.00012 -0.00012 2.08082 A35 2.01655 0.00000 0.00000 -0.00012 -0.00012 2.01643 A36 1.96750 0.00000 0.00000 0.00002 0.00002 1.96752 A37 1.87943 0.00000 0.00000 0.00002 0.00002 1.87945 A38 1.91120 0.00000 0.00000 -0.00018 -0.00018 1.91101 A39 1.90725 0.00000 0.00000 0.00003 0.00003 1.90728 A40 1.94889 0.00000 0.00000 0.00002 0.00002 1.94891 A41 1.84419 0.00000 0.00000 0.00009 0.00009 1.84428 A42 1.96753 0.00000 0.00000 -0.00002 -0.00001 1.96752 A43 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A44 1.94888 0.00000 0.00000 0.00004 0.00004 1.94892 A45 1.87936 0.00000 0.00000 0.00012 0.00012 1.87948 A46 1.91110 0.00000 0.00000 -0.00012 -0.00012 1.91099 A47 1.84429 0.00000 0.00000 -0.00001 -0.00001 1.84427 A48 1.72775 0.00000 0.00000 -0.00040 -0.00040 1.72735 A49 1.63631 0.00000 0.00000 -0.00060 -0.00060 1.63572 A50 1.73930 -0.00001 0.00000 -0.00001 -0.00001 1.73929 A51 2.09851 0.00001 0.00000 0.00027 0.00027 2.09878 A52 2.08074 0.00000 0.00000 0.00008 0.00008 2.08082 A53 2.01633 0.00000 0.00000 0.00010 0.00010 2.01643 A54 2.15609 0.00000 0.00000 -0.00029 -0.00029 2.15580 A55 2.15605 0.00000 0.00000 -0.00033 -0.00033 2.15572 D1 2.59549 -0.00001 0.00000 -0.00088 -0.00088 2.59461 D2 -2.59529 0.00000 0.00000 0.00068 0.00068 -2.59462 D3 -1.57565 -0.00001 0.00000 -0.00073 -0.00073 -1.57638 D4 -0.48325 0.00000 0.00000 0.00083 0.00083 -0.48242 D5 0.48319 0.00000 0.00000 -0.00078 -0.00078 0.48241 D6 1.57559 0.00000 0.00000 0.00078 0.00078 1.57637 D7 1.92911 0.00000 0.00000 -0.00165 -0.00165 1.92746 D8 -2.23915 0.00000 0.00000 -0.00151 -0.00151 -2.24067 D9 -0.15656 0.00000 0.00000 -0.00158 -0.00158 -0.15814 D10 -1.92860 0.00000 0.00000 0.00113 0.00113 -1.92747 D11 2.23948 0.00000 0.00000 0.00118 0.00118 2.24066 D12 0.15697 0.00000 0.00000 0.00117 0.00117 0.15814 D13 -0.00248 0.00002 0.00000 0.00250 0.00250 0.00002 D14 2.50682 0.00000 0.00000 0.00084 0.00084 2.50766 D15 -1.76693 0.00001 0.00000 0.00111 0.00111 -1.76582 D16 -2.50864 0.00001 0.00000 0.00099 0.00099 -2.50765 D17 0.00066 -0.00001 0.00000 -0.00067 -0.00067 -0.00001 D18 2.01009 0.00000 0.00000 -0.00040 -0.00040 2.00970 D19 1.76447 0.00001 0.00000 0.00136 0.00136 1.76583 D20 -2.00941 -0.00001 0.00000 -0.00030 -0.00030 -2.00971 D21 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D22 -0.09844 0.00001 0.00000 -0.00032 -0.00032 -0.09876 D23 -2.69397 0.00000 0.00000 -0.00168 -0.00168 -2.69565 D24 1.91105 0.00000 0.00000 -0.00091 -0.00091 1.91014 D25 -0.98659 0.00000 0.00000 0.00010 0.00010 -0.98649 D26 1.13259 0.00001 0.00000 0.00018 0.00018 1.13277 D27 -3.11390 0.00000 0.00000 0.00014 0.00014 -3.11375 D28 1.25608 0.00000 0.00000 0.00018 0.00018 1.25625 D29 -2.90793 0.00000 0.00000 0.00025 0.00025 -2.90768 D30 -0.87123 0.00000 0.00000 0.00022 0.00022 -0.87101 D31 -3.02094 0.00000 0.00000 0.00019 0.00019 -3.02075 D32 -0.90176 0.00000 0.00000 0.00026 0.00026 -0.90150 D33 1.13494 0.00000 0.00000 0.00023 0.00023 1.13517 D34 0.09739 0.00001 0.00000 0.00139 0.00139 0.09877 D35 2.69570 -0.00001 0.00000 -0.00007 -0.00007 2.69563 D36 -1.91103 0.00000 0.00000 0.00089 0.00089 -1.91014 D37 0.98648 0.00000 0.00000 0.00004 0.00004 0.98652 D38 -1.13278 0.00000 0.00000 0.00006 0.00006 -1.13273 D39 3.11368 0.00000 0.00000 0.00010 0.00010 3.11378 D40 -1.25622 0.00000 0.00000 0.00000 0.00000 -1.25621 D41 2.90770 0.00000 0.00000 0.00002 0.00002 2.90772 D42 0.87098 0.00000 0.00000 0.00006 0.00006 0.87105 D43 3.02079 -0.00001 0.00000 0.00000 0.00000 3.02079 D44 0.90153 -0.00001 0.00000 0.00001 0.00001 0.90154 D45 -1.13519 -0.00001 0.00000 0.00005 0.00005 -1.13513 D46 1.26572 0.00000 0.00000 0.00203 0.00204 1.26775 D47 -0.45557 0.00000 0.00000 0.00122 0.00122 -0.45436 D48 -1.26623 0.00000 0.00000 -0.00134 -0.00134 -1.26757 D49 0.45510 0.00000 0.00000 -0.00067 -0.00067 0.45443 D50 0.00066 -0.00001 0.00000 -0.00066 -0.00066 0.00001 D51 -2.89967 0.00000 0.00000 -0.00039 -0.00039 -2.90006 D52 2.90039 0.00000 0.00000 -0.00030 -0.00030 2.90008 D53 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D54 1.13885 0.00001 0.00000 -0.00006 -0.00006 1.13878 D55 -0.60173 0.00000 0.00000 0.00082 0.00082 -0.60091 D56 2.99662 0.00000 0.00000 -0.00030 -0.00030 2.99632 D57 -1.75961 0.00000 0.00000 -0.00042 -0.00042 -1.76003 D58 2.78300 0.00000 0.00000 0.00046 0.00046 2.78346 D59 0.09817 0.00000 0.00000 -0.00066 -0.00066 0.09751 D60 -1.13882 0.00001 0.00000 -0.00002 -0.00002 -1.13884 D61 0.60041 0.00000 0.00000 0.00053 0.00053 0.60094 D62 -2.99587 0.00000 0.00000 -0.00047 -0.00047 -2.99634 D63 1.76026 0.00000 0.00000 -0.00029 -0.00029 1.75997 D64 -2.78369 0.00000 0.00000 0.00026 0.00026 -2.78343 D65 -0.09680 -0.00001 0.00000 -0.00074 -0.00074 -0.09753 D66 1.22212 0.00000 0.00000 0.00003 0.00003 1.22215 D67 -2.95595 0.00000 0.00000 0.00010 0.00010 -2.95586 D68 -0.95879 0.00000 0.00000 0.00012 0.00012 -0.95867 D69 -0.56863 0.00000 0.00000 -0.00066 -0.00066 -0.56929 D70 1.53648 0.00000 0.00000 -0.00059 -0.00059 1.53589 D71 -2.74955 0.00000 0.00000 -0.00057 -0.00057 -2.75011 D72 3.01167 0.00001 0.00000 0.00030 0.00030 3.01198 D73 -1.16640 0.00001 0.00000 0.00038 0.00037 -1.16603 D74 0.83076 0.00001 0.00000 0.00039 0.00039 0.83115 D75 -0.00072 0.00000 0.00000 0.00082 0.00082 0.00010 D76 2.08835 0.00000 0.00000 0.00095 0.00095 2.08930 D77 -2.16083 0.00000 0.00000 0.00095 0.00095 -2.15987 D78 -2.08982 0.00000 0.00000 0.00075 0.00075 -2.08907 D79 -0.00076 0.00000 0.00000 0.00089 0.00089 0.00013 D80 2.03325 0.00000 0.00000 0.00089 0.00089 2.03414 D81 2.15950 0.00000 0.00000 0.00061 0.00061 2.16011 D82 -2.03462 0.00000 0.00000 0.00074 0.00075 -2.03388 D83 -0.00061 0.00000 0.00000 0.00075 0.00075 0.00013 D84 1.77086 0.00000 0.00000 0.00032 0.00032 1.77118 D85 -0.42079 0.00001 0.00000 0.00041 0.00041 -0.42039 D86 -2.49260 0.00001 0.00000 0.00030 0.00030 -2.49230 D87 -1.22209 0.00000 0.00000 -0.00016 -0.00016 -1.22224 D88 0.57007 0.00000 0.00000 -0.00094 -0.00094 0.56913 D89 -3.01222 0.00000 0.00000 0.00014 0.00014 -3.01208 D90 2.95596 0.00000 0.00000 -0.00022 -0.00022 2.95575 D91 -1.53506 0.00000 0.00000 -0.00100 -0.00100 -1.53607 D92 1.16583 0.00000 0.00000 0.00008 0.00008 1.16591 D93 0.95877 0.00000 0.00000 -0.00020 -0.00020 0.95857 D94 2.75093 0.00000 0.00000 -0.00099 -0.00099 2.74994 D95 -0.83136 0.00000 0.00000 0.00009 0.00009 -0.83127 D96 0.42184 0.00000 0.00000 -0.00163 -0.00163 0.42021 D97 -1.76978 0.00000 0.00000 -0.00155 -0.00155 -1.77134 D98 2.49376 0.00000 0.00000 -0.00163 -0.00163 2.49213 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004079 0.001800 NO RMS Displacement 0.000579 0.001200 YES Predicted change in Energy=-1.389355D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230186 -0.573031 -0.024147 2 6 0 -2.921693 0.123134 -1.356731 3 6 0 -2.922155 -1.266085 -1.357759 4 1 0 -1.397584 -0.573784 1.061693 5 1 0 -3.201418 0.773834 -2.168430 6 1 0 -3.202299 -1.915384 -2.170434 7 1 0 -0.153455 -0.573230 -0.239220 8 8 0 -1.838969 -1.720318 -0.609064 9 8 0 -1.838207 0.575531 -0.607357 10 6 0 -5.779949 0.133068 -1.015445 11 6 0 -5.780369 -1.274686 -1.016506 12 6 0 -4.838238 -1.936196 -0.243548 13 6 0 -4.391291 -1.351880 1.080991 14 6 0 -4.390748 0.206296 1.082135 15 6 0 -4.837420 0.792860 -0.241502 16 1 0 -6.345401 0.674320 -1.771557 17 1 0 -6.346132 -1.814460 -1.773441 18 1 0 -4.736300 -3.016328 -0.338409 19 1 0 -5.080834 -1.715030 1.855720 20 1 0 -5.079936 0.568792 1.857486 21 1 0 -4.734836 1.873070 -0.334756 22 1 0 -3.407642 0.610210 1.347798 23 1 0 -3.408499 -1.756862 1.346193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263100 0.000000 3 C 2.263096 1.389219 0.000000 4 H 1.098668 2.942342 2.942337 0.000000 5 H 3.209011 1.077271 2.212791 3.937459 0.000000 6 H 3.209002 2.212784 1.077271 3.937453 2.689219 7 H 1.098000 3.065435 3.065433 1.800064 3.850521 8 O 1.424434 2.264865 1.392898 2.073835 3.241710 9 O 1.424436 1.392898 2.264861 2.073837 2.081975 10 C 4.709734 2.878577 3.200280 4.900945 2.896338 11 C 4.709699 3.200263 2.878526 4.900916 3.489176 12 C 3.863211 3.025419 2.315575 3.924019 3.705214 13 C 3.438099 3.205912 2.848372 3.093233 4.061182 14 C 3.438076 2.848351 3.205894 3.093214 3.507532 15 C 3.863294 2.315659 3.025479 3.924093 2.527828 16 H 5.547500 3.492516 3.956642 5.836606 3.170496 17 H 5.547439 3.956602 3.492438 5.836557 4.092005 18 H 4.285009 3.766431 2.719108 4.367303 4.479974 19 H 4.434586 4.284925 3.897165 3.936909 5.091211 20 H 4.434510 3.897154 4.284926 3.936811 4.447344 21 H 4.285145 2.719228 3.766516 4.367427 2.630979 22 H 2.832597 2.790675 3.328095 2.350326 3.526069 23 H 2.832726 3.328237 2.790832 2.350404 4.335883 6 7 8 9 10 6 H 0.000000 7 H 3.850509 0.000000 8 O 2.081970 2.072089 0.000000 9 O 3.241700 2.072092 2.295850 0.000000 10 C 3.489189 5.723531 4.373958 3.987435 0.000000 11 C 2.896289 5.723493 3.987384 4.373939 1.407755 12 C 2.527769 4.879025 3.029162 3.929544 2.400937 13 C 3.507564 4.506496 3.083242 3.617136 2.920357 14 C 4.061176 4.506472 3.617122 3.083210 2.516959 15 C 3.705265 4.879111 3.929615 3.029250 1.386605 16 H 4.092037 6.499587 5.233891 4.656170 1.088299 17 H 3.170406 6.499518 4.656088 5.233851 2.165176 18 H 2.630885 5.194327 3.185503 4.623065 3.386189 19 H 4.447354 5.474627 4.072454 4.672050 3.485372 20 H 5.091247 5.474541 4.672019 4.072383 2.988914 21 H 4.480042 5.194474 4.623174 3.185652 2.140842 22 H 4.335753 3.809053 3.423654 2.507381 3.382370 23 H 3.526232 3.809177 2.507547 3.423775 3.843559 11 12 13 14 15 11 C 0.000000 12 C 1.386604 0.000000 13 C 2.516940 1.515121 0.000000 14 C 2.920385 2.558898 1.558177 0.000000 15 C 2.400943 2.729057 2.558892 1.515120 0.000000 16 H 2.165176 3.379519 4.007625 3.490455 2.151541 17 H 1.088299 2.151543 3.490439 4.007655 3.379521 18 H 2.140844 1.089070 2.214523 3.538737 3.811761 19 H 2.988802 2.124782 1.098887 2.183151 3.278278 20 H 3.485519 3.278373 2.183153 1.098887 2.124799 21 H 3.386191 3.811761 3.538738 2.214523 1.089071 22 H 3.843514 3.326135 2.211007 1.095546 2.145577 23 H 3.382396 2.145598 1.095547 2.211002 3.326210 16 17 18 19 20 16 H 0.000000 17 H 2.488781 0.000000 18 H 4.273640 2.468879 0.000000 19 H 4.523855 3.844695 2.574156 0.000000 20 H 3.844800 4.524021 4.218189 2.283822 0.000000 21 H 2.468870 4.273636 4.889400 4.218100 2.574133 22 H 4.285431 4.925026 4.214309 2.909346 1.748732 23 H 4.925079 4.285454 2.487406 1.748734 2.909259 21 22 23 21 H 0.000000 22 H 2.487418 0.000000 23 H 4.214400 2.367073 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404142 0.000029 0.418633 2 6 0 0.758505 0.694570 -0.971012 3 6 0 0.758509 -0.694649 -0.970942 4 1 0 2.200077 0.000078 1.498183 5 1 0 0.506220 1.344534 -1.792238 6 1 0 0.506241 -1.344685 -1.792116 7 1 0 3.487536 0.000023 0.240138 8 8 0 1.815867 -1.147925 -0.185640 9 8 0 1.815858 1.147925 -0.185748 10 6 0 -2.109670 0.703811 -0.726701 11 6 0 -2.109617 -0.703944 -0.726647 12 6 0 -1.193991 -1.364525 0.078294 13 6 0 -0.792326 -0.779012 1.416738 14 6 0 -0.792305 0.779165 1.416651 15 6 0 -1.194089 1.364531 0.078180 16 1 0 -2.649367 1.244274 -1.501956 17 1 0 -2.649261 -1.244506 -1.501870 18 1 0 -1.088565 -2.444697 -0.012195 19 1 0 -1.507591 -1.141782 2.167968 20 1 0 -1.507461 1.142040 2.167933 21 1 0 -1.088742 2.444702 -0.012413 22 1 0 0.181118 1.183620 1.715122 23 1 0 0.181049 -1.183453 1.715385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100693 1.0127410 0.9486793 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 650.5332728723 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS Opti TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000410 -0.000041 -0.000099 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 0.000002057 0.000000114 -0.000000200 2 6 -0.000000958 0.000002006 -0.000001088 3 6 -0.000004487 -0.000001841 -0.000000633 4 1 -0.000001327 0.000000166 -0.000001623 5 1 -0.000001083 0.000000037 0.000000674 6 1 -0.000000824 -0.000000318 -0.000000007 7 1 -0.000000358 0.000000268 -0.000000216 8 8 0.000002189 -0.000002005 0.000000215 9 8 0.000001298 0.000002173 0.000000282 10 6 0.000001584 0.000001256 0.000002902 11 6 -0.000001029 -0.000000423 0.000001225 12 6 0.000001084 0.000000938 -0.000000244 13 6 -0.000000028 -0.000000022 0.000002164 14 6 -0.000000109 0.000000726 0.000000396 15 6 -0.000001217 -0.000003008 -0.000000480 16 1 0.000000861 -0.000000168 -0.000000676 17 1 0.000000690 0.000000241 -0.000000429 18 1 -0.000000357 0.000000030 -0.000001443 19 1 0.000000343 -0.000000371 0.000000823 20 1 -0.000000274 0.000000459 0.000000403 21 1 0.000000585 -0.000000196 -0.000001749 22 1 0.000000787 0.000001031 0.000000811 23 1 0.000000574 -0.000001095 -0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004487 RMS 0.000001230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002871 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 --- -0.03855 0.00091 0.00105 0.00219 0.00480 Eigenvalues --- 0.00515 0.01369 0.01409 0.01474 0.01492 Eigenvalues --- 0.01785 0.01988 0.02301 0.02350 0.02528 Eigenvalues --- 0.02898 0.03115 0.03309 0.03338 0.03730 Eigenvalues --- 0.04110 0.04285 0.04726 0.04989 0.05274 Eigenvalues --- 0.05289 0.05448 0.05453 0.06143 0.06463 Eigenvalues --- 0.08226 0.08331 0.08880 0.09350 0.11188 Eigenvalues --- 0.11772 0.12156 0.12720 0.15486 0.16207 Eigenvalues --- 0.16908 0.18914 0.23054 0.23912 0.25532 Eigenvalues --- 0.26019 0.27571 0.28225 0.29804 0.30386 Eigenvalues --- 0.30981 0.32065 0.33295 0.33993 0.35160 Eigenvalues --- 0.35184 0.36042 0.36145 0.38809 0.38926 Eigenvalues --- 0.40755 0.40987 0.43201 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 -0.56518 -0.56485 0.17134 -0.17112 -0.15010 D23 R5 D19 D15 D61 1 0.14990 0.13092 0.11625 -0.11604 0.10641 RFO step: Lambda0=3.727305270D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005805 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R2 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R3 2.69179 0.00000 0.00000 0.00001 0.00001 2.69180 R4 2.69179 0.00000 0.00000 0.00000 0.00000 2.69180 R5 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R6 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R7 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R8 4.37596 0.00000 0.00000 -0.00007 -0.00007 4.37589 R9 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R10 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R11 4.37580 0.00000 0.00000 0.00007 0.00007 4.37587 R12 4.44147 0.00000 0.00000 -0.00026 -0.00026 4.44122 R13 4.44162 0.00000 0.00000 -0.00044 -0.00044 4.44118 R14 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R15 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62030 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R18 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R19 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R20 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R21 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R22 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R23 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R24 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R25 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R26 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R27 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 A1 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A2 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A3 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A4 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A5 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A6 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A7 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A8 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 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 1.54416 0.00000 0.00000 -0.00002 -0.00002 1.54414 A12 1.86553 0.00000 0.00000 0.00003 0.00003 1.86556 A13 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A14 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A15 1.86430 0.00000 0.00000 -0.00001 -0.00001 1.86430 A16 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A17 1.54418 0.00000 0.00000 -0.00004 -0.00004 1.54414 A18 1.86552 0.00000 0.00000 0.00005 0.00005 1.86556 A19 1.82376 0.00000 0.00000 0.00020 0.00020 1.82395 A20 1.82382 0.00000 0.00000 0.00013 0.00013 1.82395 A21 1.05542 0.00000 0.00000 0.00010 0.00010 1.05552 A22 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86544 A23 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A24 2.06742 0.00000 0.00000 0.00000 0.00000 2.06741 A25 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A26 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A27 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A28 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A29 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A30 1.72737 0.00000 0.00000 -0.00002 -0.00002 1.72735 A31 1.63579 0.00000 0.00000 -0.00001 -0.00001 1.63578 A32 1.73925 0.00000 0.00000 -0.00001 -0.00001 1.73924 A33 2.09876 0.00000 0.00000 0.00002 0.00002 2.09877 A34 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A35 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A36 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A37 1.87945 0.00000 0.00000 0.00002 0.00002 1.87947 A38 1.91101 0.00000 0.00000 -0.00001 -0.00001 1.91100 A39 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A40 1.94891 0.00000 0.00000 0.00001 0.00001 1.94892 A41 1.84428 0.00000 0.00000 0.00000 0.00000 1.84427 A42 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A43 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A44 1.94892 0.00000 0.00000 0.00000 0.00000 1.94892 A45 1.87948 0.00000 0.00000 -0.00002 -0.00002 1.87946 A46 1.91099 0.00000 0.00000 0.00001 0.00001 1.91100 A47 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A48 1.72735 0.00000 0.00000 0.00000 0.00000 1.72735 A49 1.63572 0.00000 0.00000 0.00006 0.00006 1.63578 A50 1.73929 0.00000 0.00000 -0.00005 -0.00005 1.73925 A51 2.09878 0.00000 0.00000 -0.00001 -0.00001 2.09877 A52 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A53 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A54 2.15580 0.00000 0.00000 -0.00012 -0.00012 2.15568 A55 2.15572 0.00000 0.00000 -0.00002 -0.00002 2.15570 D1 2.59461 0.00000 0.00000 -0.00008 -0.00008 2.59453 D2 -2.59462 0.00000 0.00000 0.00008 0.00008 -2.59454 D3 -1.57638 0.00000 0.00000 -0.00007 -0.00007 -1.57645 D4 -0.48242 0.00000 0.00000 0.00009 0.00009 -0.48233 D5 0.48241 0.00000 0.00000 -0.00008 -0.00008 0.48233 D6 1.57637 0.00000 0.00000 0.00008 0.00008 1.57645 D7 1.92746 0.00000 0.00000 -0.00022 -0.00022 1.92724 D8 -2.24067 0.00000 0.00000 -0.00021 -0.00021 -2.24088 D9 -0.15814 0.00000 0.00000 -0.00021 -0.00021 -0.15835 D10 -1.92747 0.00000 0.00000 0.00022 0.00022 -1.92724 D11 2.24066 0.00000 0.00000 0.00021 0.00021 2.24087 D12 0.15814 0.00000 0.00000 0.00021 0.00021 0.15835 D13 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D14 2.50766 0.00000 0.00000 -0.00002 -0.00002 2.50764 D15 -1.76582 0.00000 0.00000 0.00003 0.00003 -1.76580 D16 -2.50765 0.00000 0.00000 0.00000 0.00000 -2.50765 D17 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D18 2.00970 0.00000 0.00000 0.00005 0.00005 2.00974 D19 1.76583 0.00000 0.00000 -0.00004 -0.00004 1.76579 D20 -2.00971 0.00000 0.00000 -0.00004 -0.00004 -2.00975 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D22 -0.09876 0.00000 0.00000 -0.00013 -0.00013 -0.09890 D23 -2.69565 0.00000 0.00000 -0.00012 -0.00012 -2.69577 D24 1.91014 0.00000 0.00000 -0.00011 -0.00011 1.91003 D25 -0.98649 0.00000 0.00000 -0.00002 -0.00002 -0.98651 D26 1.13277 0.00000 0.00000 -0.00002 -0.00002 1.13275 D27 -3.11375 0.00000 0.00000 -0.00001 -0.00001 -3.11376 D28 1.25625 0.00000 0.00000 -0.00003 -0.00003 1.25622 D29 -2.90768 0.00000 0.00000 -0.00003 -0.00003 -2.90771 D30 -0.87101 0.00000 0.00000 -0.00001 -0.00001 -0.87103 D31 -3.02075 0.00000 0.00000 -0.00004 -0.00004 -3.02079 D32 -0.90150 0.00000 0.00000 -0.00004 -0.00004 -0.90154 D33 1.13517 0.00000 0.00000 -0.00003 -0.00003 1.13514 D34 0.09877 0.00000 0.00000 0.00013 0.00013 0.09891 D35 2.69563 0.00000 0.00000 0.00014 0.00014 2.69577 D36 -1.91014 0.00000 0.00000 0.00012 0.00012 -1.91002 D37 0.98652 0.00000 0.00000 0.00000 0.00000 0.98652 D38 -1.13273 0.00000 0.00000 -0.00001 -0.00001 -1.13274 D39 3.11378 0.00000 0.00000 -0.00002 -0.00002 3.11376 D40 -1.25621 0.00000 0.00000 0.00000 0.00000 -1.25622 D41 2.90772 0.00000 0.00000 -0.00001 -0.00001 2.90771 D42 0.87105 0.00000 0.00000 -0.00002 -0.00002 0.87103 D43 3.02079 0.00000 0.00000 0.00001 0.00001 3.02080 D44 0.90154 0.00000 0.00000 0.00000 0.00000 0.90154 D45 -1.13513 0.00000 0.00000 -0.00001 -0.00001 -1.13514 D46 1.26775 0.00000 0.00000 0.00000 0.00000 1.26776 D47 -0.45436 0.00000 0.00000 -0.00006 -0.00006 -0.45442 D48 -1.26757 0.00000 0.00000 -0.00019 -0.00019 -1.26776 D49 0.45443 0.00000 0.00000 -0.00001 -0.00001 0.45442 D50 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D51 -2.90006 0.00000 0.00000 0.00004 0.00004 -2.90002 D52 2.90008 0.00000 0.00000 -0.00006 -0.00006 2.90003 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 1.13878 0.00000 0.00000 0.00003 0.00003 1.13882 D55 -0.60091 0.00000 0.00000 -0.00003 -0.00003 -0.60093 D56 2.99632 0.00000 0.00000 -0.00002 -0.00002 2.99630 D57 -1.76003 0.00000 0.00000 0.00009 0.00009 -1.75994 D58 2.78346 0.00000 0.00000 0.00002 0.00002 2.78349 D59 0.09751 0.00000 0.00000 0.00003 0.00003 0.09754 D60 -1.13884 0.00000 0.00000 0.00001 0.00001 -1.13883 D61 0.60094 0.00000 0.00000 -0.00001 -0.00001 0.60093 D62 -2.99634 0.00000 0.00000 0.00004 0.00004 -2.99630 D63 1.75997 0.00000 0.00000 -0.00003 -0.00003 1.75994 D64 -2.78343 0.00000 0.00000 -0.00006 -0.00006 -2.78349 D65 -0.09753 0.00000 0.00000 0.00000 0.00000 -0.09754 D66 1.22215 0.00000 0.00000 0.00004 0.00004 1.22219 D67 -2.95586 0.00000 0.00000 0.00005 0.00005 -2.95581 D68 -0.95867 0.00000 0.00000 0.00004 0.00004 -0.95863 D69 -0.56929 0.00000 0.00000 0.00007 0.00007 -0.56921 D70 1.53589 0.00000 0.00000 0.00008 0.00008 1.53597 D71 -2.75011 0.00000 0.00000 0.00008 0.00008 -2.75004 D72 3.01198 0.00000 0.00000 0.00003 0.00003 3.01201 D73 -1.16603 0.00000 0.00000 0.00003 0.00003 -1.16599 D74 0.83115 0.00000 0.00000 0.00003 0.00003 0.83118 D75 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D76 2.08930 0.00000 0.00000 -0.00012 -0.00012 2.08918 D77 -2.15987 0.00000 0.00000 -0.00012 -0.00012 -2.16000 D78 -2.08907 0.00000 0.00000 -0.00012 -0.00012 -2.08919 D79 0.00013 0.00000 0.00000 -0.00014 -0.00014 -0.00001 D80 2.03414 0.00000 0.00000 -0.00014 -0.00014 2.03400 D81 2.16011 0.00000 0.00000 -0.00012 -0.00012 2.15999 D82 -2.03388 0.00000 0.00000 -0.00014 -0.00014 -2.03402 D83 0.00013 0.00000 0.00000 -0.00014 -0.00014 -0.00001 D84 1.77118 0.00000 0.00000 0.00006 0.00006 1.77124 D85 -0.42039 0.00000 0.00000 0.00008 0.00008 -0.42031 D86 -2.49230 0.00000 0.00000 0.00007 0.00007 -2.49223 D87 -1.22224 0.00000 0.00000 0.00006 0.00006 -1.22219 D88 0.56913 0.00000 0.00000 0.00009 0.00009 0.56922 D89 -3.01208 0.00000 0.00000 0.00008 0.00008 -3.01201 D90 2.95575 0.00000 0.00000 0.00007 0.00007 2.95582 D91 -1.53607 0.00000 0.00000 0.00010 0.00010 -1.53596 D92 1.16591 0.00000 0.00000 0.00009 0.00009 1.16600 D93 0.95857 0.00000 0.00000 0.00007 0.00007 0.95864 D94 2.74994 0.00000 0.00000 0.00010 0.00010 2.75004 D95 -0.83127 0.00000 0.00000 0.00009 0.00009 -0.83118 D96 0.42021 0.00000 0.00000 0.00010 0.00010 0.42031 D97 -1.77134 0.00000 0.00000 0.00009 0.00009 -1.77125 D98 2.49213 0.00000 0.00000 0.00010 0.00010 2.49223 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000406 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-1.017597D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 -DE/DX = 0.0 ! ! R2 R(1,7) 1.098 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4244 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,15) 2.3157 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,12) 2.3156 -DE/DX = 0.0 ! ! R12 R(4,22) 2.3503 -DE/DX = 0.0 ! ! R13 R(4,23) 2.3504 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4078 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3866 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0883 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3866 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0883 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5151 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0891 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5582 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0989 -DE/DX = 0.0 ! ! R23 R(13,23) 1.0955 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5151 -DE/DX = 0.0 ! ! R25 R(14,20) 1.0989 -DE/DX = 0.0 ! ! R26 R(14,22) 1.0955 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0891 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0599 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.887 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.887 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7872 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7873 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3908 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.1125 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9926 -DE/DX = 0.0 ! ! A9 A(3,2,15) 106.8159 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.2783 -DE/DX = 0.0 ! ! A11 A(5,2,15) 88.4739 -DE/DX = 0.0 ! ! A12 A(9,2,15) 106.8871 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.1117 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9928 -DE/DX = 0.0 ! ! A15 A(2,3,12) 106.8168 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.2779 -DE/DX = 0.0 ! ! A17 A(6,3,12) 88.4749 -DE/DX = 0.0 ! ! A18 A(8,3,12) 106.8864 -DE/DX = 0.0 ! ! A19 A(1,4,22) 104.4935 -DE/DX = 0.0 ! ! A20 A(1,4,23) 104.4971 -DE/DX = 0.0 ! ! A21 A(22,4,23) 60.4709 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.883 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.883 -DE/DX = 0.0 ! ! A24 A(11,10,15) 118.4542 -DE/DX = 0.0 ! ! A25 A(11,10,16) 119.7792 -DE/DX = 0.0 ! ! A26 A(15,10,16) 120.2858 -DE/DX = 0.0 ! ! A27 A(10,11,12) 118.4538 -DE/DX = 0.0 ! ! A28 A(10,11,17) 119.7792 -DE/DX = 0.0 ! ! A29 A(12,11,17) 120.2861 -DE/DX = 0.0 ! ! A30 A(3,12,11) 98.9711 -DE/DX = 0.0 ! ! A31 A(3,12,13) 93.724 -DE/DX = 0.0 ! ! A32 A(3,12,18) 99.6514 -DE/DX = 0.0 ! ! A33 A(11,12,13) 120.25 -DE/DX = 0.0 ! ! A34 A(11,12,18) 119.2223 -DE/DX = 0.0 ! ! A35 A(13,12,18) 115.5327 -DE/DX = 0.0 ! ! A36 A(12,13,14) 112.7307 -DE/DX = 0.0 ! ! A37 A(12,13,19) 107.6848 -DE/DX = 0.0 ! ! A38 A(12,13,23) 109.4929 -DE/DX = 0.0 ! ! A39 A(14,13,19) 109.2792 -DE/DX = 0.0 ! ! A40 A(14,13,23) 111.6645 -DE/DX = 0.0 ! ! A41 A(19,13,23) 105.6692 -DE/DX = 0.0 ! ! A42 A(13,14,15) 112.7304 -DE/DX = 0.0 ! ! A43 A(13,14,20) 109.2794 -DE/DX = 0.0 ! ! A44 A(13,14,22) 111.6649 -DE/DX = 0.0 ! ! A45 A(15,14,20) 107.6862 -DE/DX = 0.0 ! ! A46 A(15,14,22) 109.4914 -DE/DX = 0.0 ! ! A47 A(20,14,22) 105.6691 -DE/DX = 0.0 ! ! A48 A(2,15,10) 98.9698 -DE/DX = 0.0 ! ! A49 A(2,15,14) 93.7198 -DE/DX = 0.0 ! ! A50 A(2,15,21) 99.6541 -DE/DX = 0.0 ! ! A51 A(10,15,14) 120.2515 -DE/DX = 0.0 ! ! A52 A(10,15,21) 119.222 -DE/DX = 0.0 ! ! A53 A(14,15,21) 115.5327 -DE/DX = 0.0 ! ! A54 A(4,22,14) 123.5183 -DE/DX = 0.0 ! ! A55 A(4,23,13) 123.5136 -DE/DX = 0.0 ! ! D1 D(7,1,4,22) 148.66 -DE/DX = 0.0 ! ! D2 D(7,1,4,23) -148.6606 -DE/DX = 0.0 ! ! D3 D(8,1,4,22) -90.32 -DE/DX = 0.0 ! ! D4 D(8,1,4,23) -27.6406 -DE/DX = 0.0 ! ! D5 D(9,1,4,22) 27.64 -DE/DX = 0.0 ! ! D6 D(9,1,4,23) 90.3193 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 110.4355 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -128.3807 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) -9.0607 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -110.4357 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 128.3805 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) 9.0605 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.0012 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) 143.6784 -DE/DX = 0.0 ! ! D15 D(5,2,3,12) -101.1741 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) -143.6775 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) -0.0004 -DE/DX = 0.0 ! ! D18 D(9,2,3,12) 115.1471 -DE/DX = 0.0 ! ! D19 D(15,2,3,6) 101.1748 -DE/DX = 0.0 ! ! D20 D(15,2,3,8) -115.1481 -DE/DX = 0.0 ! ! D21 D(15,2,3,12) -0.0006 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) -5.6587 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) -154.4493 -DE/DX = 0.0 ! ! D24 D(15,2,9,1) 109.443 -DE/DX = 0.0 ! ! D25 D(3,2,15,10) -56.5216 -DE/DX = 0.0 ! ! D26 D(3,2,15,14) 64.9027 -DE/DX = 0.0 ! ! D27 D(3,2,15,21) -178.4049 -DE/DX = 0.0 ! ! D28 D(5,2,15,10) 71.9779 -DE/DX = 0.0 ! ! D29 D(5,2,15,14) -166.5978 -DE/DX = 0.0 ! ! D30 D(5,2,15,21) -49.9054 -DE/DX = 0.0 ! ! D31 D(9,2,15,10) -173.0763 -DE/DX = 0.0 ! ! D32 D(9,2,15,14) -51.6519 -DE/DX = 0.0 ! ! D33 D(9,2,15,21) 65.0405 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) 5.6593 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) 154.4483 -DE/DX = 0.0 ! ! D36 D(12,3,8,1) -109.4432 -DE/DX = 0.0 ! ! D37 D(2,3,12,11) 56.5234 -DE/DX = 0.0 ! ! D38 D(2,3,12,13) -64.9006 -DE/DX = 0.0 ! ! D39 D(2,3,12,18) 178.4066 -DE/DX = 0.0 ! ! D40 D(6,3,12,11) -71.9758 -DE/DX = 0.0 ! ! D41 D(6,3,12,13) 166.6002 -DE/DX = 0.0 ! ! D42 D(6,3,12,18) 49.9074 -DE/DX = 0.0 ! ! D43 D(8,3,12,11) 173.0785 -DE/DX = 0.0 ! ! D44 D(8,3,12,13) 51.6545 -DE/DX = 0.0 ! ! D45 D(8,3,12,18) -65.0384 -DE/DX = 0.0 ! ! D46 D(1,4,22,14) 72.6369 -DE/DX = 0.0 ! ! D47 D(23,4,22,14) -26.0327 -DE/DX = 0.0 ! ! D48 D(1,4,23,13) -72.6264 -DE/DX = 0.0 ! ! D49 D(22,4,23,13) 26.037 -DE/DX = 0.0 ! ! D50 D(15,10,11,12) 0.0005 -DE/DX = 0.0 ! ! D51 D(15,10,11,17) -166.1612 -DE/DX = 0.0 ! ! D52 D(16,10,11,12) 166.1626 -DE/DX = 0.0 ! ! D53 D(16,10,11,17) 0.0009 -DE/DX = 0.0 ! ! D54 D(11,10,15,2) 65.2475 -DE/DX = 0.0 ! ! D55 D(11,10,15,14) -34.4294 -DE/DX = 0.0 ! ! D56 D(11,10,15,21) 171.6766 -DE/DX = 0.0 ! ! D57 D(16,10,15,2) -100.8423 -DE/DX = 0.0 ! ! D58 D(16,10,15,14) 159.4808 -DE/DX = 0.0 ! ! D59 D(16,10,15,21) 5.5868 -DE/DX = 0.0 ! ! D60 D(10,11,12,3) -65.2508 -DE/DX = 0.0 ! ! D61 D(10,11,12,13) 34.4316 -DE/DX = 0.0 ! ! D62 D(10,11,12,18) -171.6776 -DE/DX = 0.0 ! ! D63 D(17,11,12,3) 100.8386 -DE/DX = 0.0 ! ! D64 D(17,11,12,13) -159.4791 -DE/DX = 0.0 ! ! D65 D(17,11,12,18) -5.5883 -DE/DX = 0.0 ! ! D66 D(3,12,13,14) 70.0241 -DE/DX = 0.0 ! ! D67 D(3,12,13,19) -169.358 -DE/DX = 0.0 ! ! D68 D(3,12,13,23) -54.928 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) -32.6178 -DE/DX = 0.0 ! ! D70 D(11,12,13,19) 88.0001 -DE/DX = 0.0 ! ! D71 D(11,12,13,23) -157.5699 -DE/DX = 0.0 ! ! D72 D(18,12,13,14) 172.5737 -DE/DX = 0.0 ! ! D73 D(18,12,13,19) -66.8085 -DE/DX = 0.0 ! ! D74 D(18,12,13,23) 47.6215 -DE/DX = 0.0 ! ! D75 D(12,13,14,15) 0.0058 -DE/DX = 0.0 ! ! D76 D(12,13,14,20) 119.7081 -DE/DX = 0.0 ! ! D77 D(12,13,14,22) -123.7516 -DE/DX = 0.0 ! ! D78 D(19,13,14,15) -119.6949 -DE/DX = 0.0 ! ! D79 D(19,13,14,20) 0.0074 -DE/DX = 0.0 ! ! D80 D(19,13,14,22) 116.5477 -DE/DX = 0.0 ! ! D81 D(23,13,14,15) 123.7651 -DE/DX = 0.0 ! ! D82 D(23,13,14,20) -116.5326 -DE/DX = 0.0 ! ! D83 D(23,13,14,22) 0.0077 -DE/DX = 0.0 ! ! D84 D(12,13,23,4) 101.4812 -DE/DX = 0.0 ! ! D85 D(14,13,23,4) -24.0863 -DE/DX = 0.0 ! ! D86 D(19,13,23,4) -142.7983 -DE/DX = 0.0 ! ! D87 D(13,14,15,2) -70.0293 -DE/DX = 0.0 ! ! D88 D(13,14,15,10) 32.6087 -DE/DX = 0.0 ! ! D89 D(13,14,15,21) -172.5797 -DE/DX = 0.0 ! ! D90 D(20,14,15,2) 169.3519 -DE/DX = 0.0 ! ! D91 D(20,14,15,10) -88.0101 -DE/DX = 0.0 ! ! D92 D(20,14,15,21) 66.8015 -DE/DX = 0.0 ! ! D93 D(22,14,15,2) 54.922 -DE/DX = 0.0 ! ! D94 D(22,14,15,10) 157.56 -DE/DX = 0.0 ! ! D95 D(22,14,15,21) -47.6284 -DE/DX = 0.0 ! ! D96 D(13,14,22,4) 24.0762 -DE/DX = 0.0 ! ! D97 D(15,14,22,4) -101.4901 -DE/DX = 0.0 ! ! D98 D(20,14,22,4) 142.7885 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230186 -0.573031 -0.024147 2 6 0 -2.921693 0.123134 -1.356731 3 6 0 -2.922155 -1.266085 -1.357759 4 1 0 -1.397584 -0.573784 1.061693 5 1 0 -3.201418 0.773834 -2.168430 6 1 0 -3.202299 -1.915384 -2.170434 7 1 0 -0.153455 -0.573230 -0.239220 8 8 0 -1.838969 -1.720318 -0.609064 9 8 0 -1.838207 0.575531 -0.607357 10 6 0 -5.779949 0.133068 -1.015445 11 6 0 -5.780369 -1.274686 -1.016506 12 6 0 -4.838238 -1.936196 -0.243548 13 6 0 -4.391291 -1.351880 1.080991 14 6 0 -4.390748 0.206296 1.082135 15 6 0 -4.837420 0.792860 -0.241502 16 1 0 -6.345401 0.674320 -1.771557 17 1 0 -6.346132 -1.814460 -1.773441 18 1 0 -4.736300 -3.016328 -0.338409 19 1 0 -5.080834 -1.715030 1.855720 20 1 0 -5.079936 0.568792 1.857486 21 1 0 -4.734836 1.873070 -0.334756 22 1 0 -3.407642 0.610210 1.347798 23 1 0 -3.408499 -1.756862 1.346193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263100 0.000000 3 C 2.263096 1.389219 0.000000 4 H 1.098668 2.942342 2.942337 0.000000 5 H 3.209011 1.077271 2.212791 3.937459 0.000000 6 H 3.209002 2.212784 1.077271 3.937453 2.689219 7 H 1.098000 3.065435 3.065433 1.800064 3.850521 8 O 1.424434 2.264865 1.392898 2.073835 3.241710 9 O 1.424436 1.392898 2.264861 2.073837 2.081975 10 C 4.709734 2.878577 3.200280 4.900945 2.896338 11 C 4.709699 3.200263 2.878526 4.900916 3.489176 12 C 3.863211 3.025419 2.315575 3.924019 3.705214 13 C 3.438099 3.205912 2.848372 3.093233 4.061182 14 C 3.438076 2.848351 3.205894 3.093214 3.507532 15 C 3.863294 2.315659 3.025479 3.924093 2.527828 16 H 5.547500 3.492516 3.956642 5.836606 3.170496 17 H 5.547439 3.956602 3.492438 5.836557 4.092005 18 H 4.285009 3.766431 2.719108 4.367303 4.479974 19 H 4.434586 4.284925 3.897165 3.936909 5.091211 20 H 4.434510 3.897154 4.284926 3.936811 4.447344 21 H 4.285145 2.719228 3.766516 4.367427 2.630979 22 H 2.832597 2.790675 3.328095 2.350326 3.526069 23 H 2.832726 3.328237 2.790832 2.350404 4.335883 6 7 8 9 10 6 H 0.000000 7 H 3.850509 0.000000 8 O 2.081970 2.072089 0.000000 9 O 3.241700 2.072092 2.295850 0.000000 10 C 3.489189 5.723531 4.373958 3.987435 0.000000 11 C 2.896289 5.723493 3.987384 4.373939 1.407755 12 C 2.527769 4.879025 3.029162 3.929544 2.400937 13 C 3.507564 4.506496 3.083242 3.617136 2.920357 14 C 4.061176 4.506472 3.617122 3.083210 2.516959 15 C 3.705265 4.879111 3.929615 3.029250 1.386605 16 H 4.092037 6.499587 5.233891 4.656170 1.088299 17 H 3.170406 6.499518 4.656088 5.233851 2.165176 18 H 2.630885 5.194327 3.185503 4.623065 3.386189 19 H 4.447354 5.474627 4.072454 4.672050 3.485372 20 H 5.091247 5.474541 4.672019 4.072383 2.988914 21 H 4.480042 5.194474 4.623174 3.185652 2.140842 22 H 4.335753 3.809053 3.423654 2.507381 3.382370 23 H 3.526232 3.809177 2.507547 3.423775 3.843559 11 12 13 14 15 11 C 0.000000 12 C 1.386604 0.000000 13 C 2.516940 1.515121 0.000000 14 C 2.920385 2.558898 1.558177 0.000000 15 C 2.400943 2.729057 2.558892 1.515120 0.000000 16 H 2.165176 3.379519 4.007625 3.490455 2.151541 17 H 1.088299 2.151543 3.490439 4.007655 3.379521 18 H 2.140844 1.089070 2.214523 3.538737 3.811761 19 H 2.988802 2.124782 1.098887 2.183151 3.278278 20 H 3.485519 3.278373 2.183153 1.098887 2.124799 21 H 3.386191 3.811761 3.538738 2.214523 1.089071 22 H 3.843514 3.326135 2.211007 1.095546 2.145577 23 H 3.382396 2.145598 1.095547 2.211002 3.326210 16 17 18 19 20 16 H 0.000000 17 H 2.488781 0.000000 18 H 4.273640 2.468879 0.000000 19 H 4.523855 3.844695 2.574156 0.000000 20 H 3.844800 4.524021 4.218189 2.283822 0.000000 21 H 2.468870 4.273636 4.889400 4.218100 2.574133 22 H 4.285431 4.925026 4.214309 2.909346 1.748732 23 H 4.925079 4.285454 2.487406 1.748734 2.909259 21 22 23 21 H 0.000000 22 H 2.487418 0.000000 23 H 4.214400 2.367073 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404142 0.000029 0.418633 2 6 0 0.758505 0.694570 -0.971012 3 6 0 0.758509 -0.694649 -0.970942 4 1 0 2.200077 0.000078 1.498183 5 1 0 0.506220 1.344534 -1.792238 6 1 0 0.506241 -1.344685 -1.792116 7 1 0 3.487536 0.000023 0.240138 8 8 0 1.815867 -1.147925 -0.185640 9 8 0 1.815858 1.147925 -0.185748 10 6 0 -2.109670 0.703811 -0.726701 11 6 0 -2.109617 -0.703944 -0.726647 12 6 0 -1.193991 -1.364525 0.078294 13 6 0 -0.792326 -0.779012 1.416738 14 6 0 -0.792305 0.779165 1.416651 15 6 0 -1.194089 1.364531 0.078180 16 1 0 -2.649367 1.244274 -1.501956 17 1 0 -2.649261 -1.244506 -1.501870 18 1 0 -1.088565 -2.444697 -0.012195 19 1 0 -1.507591 -1.141782 2.167968 20 1 0 -1.507461 1.142040 2.167933 21 1 0 -1.088742 2.444702 -0.012413 22 1 0 0.181118 1.183620 1.715122 23 1 0 0.181049 -1.183453 1.715385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100693 1.0127410 0.9486793 ********************************************************************** 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 0.14424 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 1.37045 1.39833 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 1.75845 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 2.04159 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16022 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27989 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52226 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 4.00623 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 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00000 0.00002 0.99303 0.00001 0.00000 2 2S 0.00006 0.00035 0.04864 -0.00058 0.00000 3 2PX -0.00003 -0.00016 -0.00077 -0.00008 0.00000 4 2PY 0.00042 -0.00007 0.00000 0.00000 -0.00008 5 2PZ -0.00004 -0.00020 -0.00067 -0.00010 0.00000 6 3S -0.00050 -0.00281 -0.01350 0.00274 0.00000 7 3PX 0.00008 0.00042 0.00060 -0.00136 0.00000 8 3PY -0.00112 0.00020 0.00000 0.00000 -0.00025 9 3PZ 0.00010 0.00057 -0.00001 -0.00099 0.00000 10 4XX 0.00001 0.00008 -0.00875 0.00007 0.00000 11 4YY 0.00007 0.00038 -0.00875 0.00003 0.00000 12 4ZZ 0.00002 0.00010 -0.00878 0.00002 0.00000 13 4XY -0.00013 0.00002 0.00000 0.00000 -0.00002 14 4XZ 0.00002 0.00009 0.00006 0.00025 0.00000 15 4YZ -0.00016 0.00003 0.00000 0.00000 -0.00003 16 2 C 1S 0.00001 0.00000 -0.00012 0.70131 0.70309 17 2S 0.00022 0.00022 -0.00038 0.03456 0.03564 18 2PX 0.00024 0.00011 0.00006 0.00041 0.00036 19 2PY 0.00011 0.00010 0.00014 0.00024 -0.00010 20 2PZ 0.00019 0.00009 0.00002 0.00060 0.00067 21 3S -0.00200 -0.00106 0.00089 -0.00714 -0.01900 22 3PX -0.00107 -0.00027 0.00066 0.00005 -0.00024 23 3PY -0.00049 -0.00041 -0.00057 -0.00048 0.00480 24 3PZ -0.00096 -0.00015 0.00080 -0.00080 -0.00265 25 4XX 0.00012 0.00004 0.00007 -0.00638 -0.00612 26 4YY 0.00015 -0.00003 -0.00003 -0.00644 -0.00590 27 4ZZ 0.00007 0.00000 -0.00003 -0.00634 -0.00605 28 4XY 0.00005 0.00006 -0.00004 0.00009 -0.00002 29 4XZ 0.00007 0.00003 0.00018 0.00019 0.00019 30 4YZ 0.00004 0.00006 0.00000 -0.00007 -0.00001 31 3 C 1S -0.00001 0.00001 -0.00012 0.70275 -0.70165 32 2S -0.00013 0.00028 -0.00038 0.03464 -0.03557 33 2PX -0.00018 0.00019 0.00006 0.00041 -0.00036 34 2PY 0.00007 -0.00014 -0.00014 -0.00024 -0.00010 35 2PZ -0.00014 0.00015 0.00002 0.00060 -0.00067 36 3S 0.00151 -0.00168 0.00089 -0.00718 0.01898 37 3PX 0.00091 -0.00062 0.00066 0.00005 0.00024 38 3PY -0.00032 0.00056 0.00057 0.00047 0.00480 39 3PZ 0.00085 -0.00047 0.00080 -0.00081 0.00264 40 4XX -0.00010 0.00008 0.00007 -0.00640 0.00611 41 4YY -0.00015 0.00002 -0.00003 -0.00645 0.00589 42 4ZZ -0.00006 0.00002 -0.00003 -0.00635 0.00604 43 4XY 0.00002 -0.00008 0.00004 -0.00009 -0.00002 44 4XZ -0.00005 0.00005 0.00018 0.00019 -0.00019 45 4YZ 0.00002 -0.00007 0.00000 0.00007 -0.00001 46 4 H 1S 0.00002 0.00011 -0.00007 -0.00013 0.00000 47 2S 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-0.02546 0.00041 0.00361 0.00000 -0.00015 186 187 188 189 186 22 H 1S 0.21593 187 2S 0.11187 0.16629 188 23 H 1S -0.00003 -0.00165 0.21593 189 2S -0.00165 -0.00908 0.11187 0.16628 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.70992 3 2PX 0.73000 4 2PY 0.53059 5 2PZ 0.72494 6 3S 0.45533 7 3PX 0.24764 8 3PY 0.09849 9 3PZ 0.23702 10 4XX 0.01406 11 4YY 0.00335 12 4ZZ 0.01373 13 4XY 0.01768 14 4XZ 0.00681 15 4YZ 0.01937 16 2 C 1S 1.99219 17 2S 0.70394 18 2PX 0.59317 19 2PY 0.75708 20 2PZ 0.65430 21 3S 0.49498 22 3PX 0.25387 23 3PY 0.17399 24 3PZ 0.26762 25 4XX -0.00743 26 4YY 0.00527 27 4ZZ -0.00003 28 4XY 0.01112 29 4XZ 0.01091 30 4YZ 0.01425 31 3 C 1S 1.99219 32 2S 0.70394 33 2PX 0.59317 34 2PY 0.75710 35 2PZ 0.65429 36 3S 0.49498 37 3PX 0.25386 38 3PY 0.17399 39 3PZ 0.26762 40 4XX -0.00743 41 4YY 0.00527 42 4ZZ -0.00003 43 4XY 0.01112 44 4XZ 0.01091 45 4YZ 0.01425 46 4 H 1S 0.54160 47 2S 0.31784 48 5 H 1S 0.52970 49 2S 0.30213 50 6 H 1S 0.52970 51 2S 0.30213 52 7 H 1S 0.54013 53 2S 0.30934 54 8 O 1S 1.99234 55 2S 0.89932 56 2PX 0.93697 57 2PY 0.96356 58 2PZ 1.01237 59 3S 1.00625 60 3PX 0.52122 61 3PY 0.55960 62 3PZ 0.56880 63 4XX 0.00128 64 4YY -0.00122 65 4ZZ -0.00484 66 4XY 0.00765 67 4XZ 0.00371 68 4YZ 0.00696 69 9 O 1S 1.99234 70 2S 0.89932 71 2PX 0.93697 72 2PY 0.96357 73 2PZ 1.01236 74 3S 1.00625 75 3PX 0.52122 76 3PY 0.55961 77 3PZ 0.56879 78 4XX 0.00128 79 4YY -0.00122 80 4ZZ -0.00484 81 4XY 0.00766 82 4XZ 0.00371 83 4YZ 0.00696 84 10 C 1S 1.99191 85 2S 0.70501 86 2PX 0.64895 87 2PY 0.74796 88 2PZ 0.68315 89 3S 0.50002 90 3PX 0.32197 91 3PY 0.20203 92 3PZ 0.30110 93 4XX -0.01176 94 4YY 0.00155 95 4ZZ -0.00528 96 4XY 0.00869 97 4XZ 0.00540 98 4YZ 0.00997 99 11 C 1S 1.99191 100 2S 0.70501 101 2PX 0.64895 102 2PY 0.74795 103 2PZ 0.68315 104 3S 0.50002 105 3PX 0.32196 106 3PY 0.20203 107 3PZ 0.30110 108 4XX -0.01176 109 4YY 0.00155 110 4ZZ -0.00528 111 4XY 0.00869 112 4XZ 0.00540 113 4YZ 0.00997 114 12 C 1S 1.99262 115 2S 0.70383 116 2PX 0.61236 117 2PY 0.72535 118 2PZ 0.68244 119 3S 0.59620 120 3PX 0.32767 121 3PY 0.24311 122 3PZ 0.25795 123 4XX -0.01515 124 4YY 0.01157 125 4ZZ -0.00535 126 4XY 0.00395 127 4XZ 0.00662 128 4YZ 0.00631 129 13 C 1S 1.99220 130 2S 0.68132 131 2PX 0.72499 132 2PY 0.68460 133 2PZ 0.69614 134 3S 0.58934 135 3PX 0.33283 136 3PY 0.27009 137 3PZ 0.28728 138 4XX 0.00505 139 4YY -0.00217 140 4ZZ -0.00062 141 4XY 0.00716 142 4XZ 0.00969 143 4YZ 0.00762 144 14 C 1S 1.99220 145 2S 0.68132 146 2PX 0.72499 147 2PY 0.68460 148 2PZ 0.69614 149 3S 0.58935 150 3PX 0.33284 151 3PY 0.27010 152 3PZ 0.28727 153 4XX 0.00505 154 4YY -0.00217 155 4ZZ -0.00062 156 4XY 0.00716 157 4XZ 0.00968 158 4YZ 0.00762 159 15 C 1S 1.99262 160 2S 0.70383 161 2PX 0.61235 162 2PY 0.72535 163 2PZ 0.68244 164 3S 0.59619 165 3PX 0.32768 166 3PY 0.24310 167 3PZ 0.25795 168 4XX -0.01515 169 4YY 0.01157 170 4ZZ -0.00535 171 4XY 0.00395 172 4XZ 0.00662 173 4YZ 0.00631 174 16 H 1S 0.53307 175 2S 0.35110 176 17 H 1S 0.53307 177 2S 0.35110 178 18 H 1S 0.53359 179 2S 0.34361 180 19 H 1S 0.52953 181 2S 0.32409 182 20 H 1S 0.52953 183 2S 0.32409 184 21 H 1S 0.53359 185 2S 0.34361 186 22 H 1S 0.53199 187 2S 0.32147 188 23 H 1S 0.53199 189 2S 0.32147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669061 -0.058175 -0.058175 0.360624 0.005649 0.005649 2 C -0.058175 4.923718 0.490223 0.004887 0.381029 -0.042178 3 C -0.058175 0.490223 4.923716 0.004887 -0.042178 0.381031 4 H 0.360624 0.004887 0.004887 0.665523 -0.000394 -0.000394 5 H 0.005649 0.381029 -0.042178 -0.000394 0.540696 -0.000192 6 H 0.005649 -0.042178 0.381031 -0.000394 -0.000192 0.540701 7 H 0.366222 0.003982 0.003982 -0.072754 0.000081 0.000081 8 O 0.255655 -0.039175 0.230646 -0.050939 0.002500 -0.036733 9 O 0.255653 0.230647 -0.039175 -0.050939 -0.036732 0.002500 10 C -0.000126 -0.016891 -0.022833 -0.000062 -0.004214 0.002106 11 C -0.000126 -0.022836 -0.016899 -0.000062 0.002106 -0.004215 12 C 0.000261 -0.006324 0.109661 0.000714 0.001041 -0.018629 13 C -0.000448 -0.014422 -0.004122 0.000522 0.000286 0.000461 14 C -0.000448 -0.004118 -0.014420 0.000523 0.000461 0.000286 15 C 0.000261 0.109654 -0.006324 0.000714 -0.018625 0.001041 16 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 17 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 18 H -0.000038 0.001100 -0.008903 0.000009 -0.000034 -0.000380 19 H -0.000014 0.000341 0.002064 0.000088 0.000003 -0.000059 20 H -0.000014 0.002064 0.000341 0.000088 -0.000059 0.000003 21 H -0.000038 -0.008901 0.001099 0.000009 -0.000380 -0.000034 22 H -0.000292 -0.010511 0.000553 -0.001804 0.000522 -0.000050 23 H -0.000291 0.000553 -0.010505 -0.001803 -0.000050 0.000522 7 8 9 10 11 12 1 C 0.366222 0.255655 0.255653 -0.000126 -0.000126 0.000261 2 C 0.003982 -0.039175 0.230647 -0.016891 -0.022836 -0.006324 3 C 0.003982 0.230646 -0.039175 -0.022833 -0.016899 0.109661 4 H -0.072754 -0.050939 -0.050939 -0.000062 -0.000062 0.000714 5 H 0.000081 0.002500 -0.036732 -0.004214 0.002106 0.001041 6 H 0.000081 -0.036733 0.002500 0.002106 -0.004215 -0.018629 7 H 0.618314 -0.035474 -0.035474 0.000006 0.000006 -0.000074 8 O -0.035474 8.190570 -0.042485 0.000474 0.000580 -0.010798 9 O -0.035474 -0.042485 8.190564 0.000580 0.000474 -0.000389 10 C 0.000006 0.000474 0.000580 4.906217 0.509928 -0.043944 11 C 0.000006 0.000580 0.000474 0.509928 4.906244 0.553412 12 C -0.000074 -0.010798 -0.000389 -0.043944 0.553412 4.999276 13 C 0.000065 -0.004496 0.000321 -0.031230 -0.023518 0.374476 14 C 0.000065 0.000320 -0.004500 -0.023519 -0.031231 -0.033022 15 C -0.000074 -0.000388 -0.010796 0.553425 -0.043944 -0.022710 16 H 0.000000 0.000001 -0.000014 0.367130 -0.051751 0.006077 17 H 0.000000 -0.000014 0.000001 -0.051750 0.367131 -0.052127 18 H 0.000000 0.000524 -0.000011 0.007379 -0.042416 0.361914 19 H -0.000002 0.000029 -0.000028 0.001688 -0.005864 -0.039436 20 H -0.000002 -0.000028 0.000029 -0.005862 0.001687 0.002384 21 H 0.000000 -0.000011 0.000523 -0.042416 0.007379 0.000137 22 H 0.000259 0.000124 0.013083 0.003492 0.001074 0.001388 23 H 0.000259 0.013077 0.000124 0.001073 0.003493 -0.033814 13 14 15 16 17 18 1 C -0.000448 -0.000448 0.000261 0.000000 0.000000 -0.000038 2 C -0.014422 -0.004118 0.109654 0.000631 -0.000074 0.001100 3 C -0.004122 -0.014420 -0.006324 -0.000074 0.000631 -0.008903 4 H 0.000522 0.000523 0.000714 0.000000 0.000000 0.000009 5 H 0.000286 0.000461 -0.018625 0.000298 0.000020 -0.000034 6 H 0.000461 0.000286 0.001041 0.000020 0.000298 -0.000380 7 H 0.000065 0.000065 -0.000074 0.000000 0.000000 0.000000 8 O -0.004496 0.000320 -0.000388 0.000001 -0.000014 0.000524 9 O 0.000321 -0.004500 -0.010796 -0.000014 0.000001 -0.000011 10 C -0.031230 -0.023519 0.553425 0.367130 -0.051750 0.007379 11 C -0.023518 -0.031231 -0.043944 -0.051751 0.367131 -0.042416 12 C 0.374476 -0.033022 -0.022710 0.006077 -0.052127 0.361914 13 C 5.060581 0.333679 -0.033025 -0.000156 0.005698 -0.051200 14 C 0.333679 5.060589 0.374478 0.005698 -0.000156 0.005215 15 C -0.033025 0.374478 4.999260 -0.052127 0.006077 0.000137 16 H -0.000156 0.005698 -0.052127 0.624220 -0.007408 -0.000145 17 H 0.005698 -0.000156 0.006077 -0.007408 0.624219 -0.007995 18 H -0.051200 0.005215 0.000137 -0.000145 -0.007995 0.613633 19 H 0.375820 -0.034060 0.002384 -0.000001 -0.000050 -0.000656 20 H -0.034061 0.375819 -0.039433 -0.000050 -0.000001 -0.000112 21 H 0.005215 -0.051200 0.361913 -0.007995 -0.000145 -0.000004 22 H -0.027674 0.352745 -0.033818 -0.000199 0.000017 -0.000156 23 H 0.352748 -0.027675 0.001389 0.000017 -0.000199 -0.000666 19 20 21 22 23 1 C -0.000014 -0.000014 -0.000038 -0.000292 -0.000291 2 C 0.000341 0.002064 -0.008901 -0.010511 0.000553 3 C 0.002064 0.000341 0.001099 0.000553 -0.010505 4 H 0.000088 0.000088 0.000009 -0.001804 -0.001803 5 H 0.000003 -0.000059 -0.000380 0.000522 -0.000050 6 H -0.000059 0.000003 -0.000034 -0.000050 0.000522 7 H -0.000002 -0.000002 0.000000 0.000259 0.000259 8 O 0.000029 -0.000028 -0.000011 0.000124 0.013077 9 O -0.000028 0.000029 0.000523 0.013083 0.000124 10 C 0.001688 -0.005862 -0.042416 0.003492 0.001073 11 C -0.005864 0.001687 0.007379 0.001074 0.003493 12 C -0.039436 0.002384 0.000137 0.001388 -0.033814 13 C 0.375820 -0.034061 0.005215 -0.027674 0.352748 14 C -0.034060 0.375819 -0.051200 0.352745 -0.027675 15 C 0.002384 -0.039433 0.361913 -0.033818 0.001389 16 H -0.000001 -0.000050 -0.007995 -0.000199 0.000017 17 H -0.000050 -0.000001 -0.000145 0.000017 -0.000199 18 H -0.000656 -0.000112 -0.000004 -0.000156 -0.000666 19 H 0.602094 -0.012447 -0.000112 0.004405 -0.042568 20 H -0.012447 0.602096 -0.000657 -0.042569 0.004405 21 H -0.000112 -0.000657 0.613634 -0.000665 -0.000156 22 H 0.004405 -0.042569 -0.000665 0.605946 -0.012411 23 H -0.042568 0.004405 -0.000156 -0.012411 0.605942 Mulliken charges: 1 1 C 0.199151 2 C 0.074774 3 C 0.074774 4 H 0.140560 5 H 0.168164 6 H 0.168164 7 H 0.150530 8 O -0.473958 9 O -0.473956 10 C -0.110654 11 C -0.110653 12 C -0.149474 13 C -0.285521 14 C -0.285528 15 C -0.149469 16 H 0.115827 17 H 0.115826 18 H 0.122806 19 H 0.146379 20 H 0.146376 21 H 0.122803 22 H 0.146542 23 H 0.146536 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490241 2 C 0.242938 3 C 0.242938 8 O -0.473958 9 O -0.473956 10 C 0.005173 11 C 0.005174 12 C -0.026668 13 C 0.007394 14 C 0.007390 15 C -0.026666 Electronic spatial extent (au): = 1462.8785 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= -66.0614 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= 2.5921 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5891 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= 2.5921 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3328 YYY= -0.0006 ZZZ= -4.5894 XYY= -4.5858 XXY= 0.0006 XXZ= 2.3230 XZZ= 4.2930 YZZ= 0.0001 YYZ= -4.6297 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3515 YYYY= -454.0212 ZZZZ= -400.8069 XXXY= 0.0007 XXXZ= 25.2440 YYYX= -0.0009 YYYZ= 0.0006 ZZZX= -1.4212 ZZZY= -0.0010 XXYY= -270.3070 XXZZ= -230.4599 YYZZ= -137.0169 XXYZ= 0.0010 YYXZ= 2.4752 ZZXY= -0.0003 N-N= 6.505332728723D+02 E-N=-2.466035091954D+03 KE= 4.958567176528D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026210 2 O -19.176831 29.026292 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186435 15.890010 7 O -10.186413 15.884504 8 O -10.180368 15.882764 9 O -10.180192 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885790 12 O -1.107169 2.296510 13 O -1.013195 2.785727 14 O -0.829083 1.400528 15 O -0.765909 1.721687 16 O -0.733695 1.473752 17 O -0.728677 1.513929 18 O -0.643758 1.895231 19 O -0.614530 1.756556 20 O -0.603988 1.457188 21 O -0.584675 1.408521 22 O -0.532373 1.336091 23 O -0.511537 1.178829 24 O -0.494177 0.996021 25 O -0.470195 1.352494 26 O -0.446713 1.573910 27 O -0.443552 1.142823 28 O -0.441049 1.573945 29 O -0.405579 1.357444 30 O -0.397902 1.212977 31 O -0.389634 1.719173 32 O -0.384146 1.292280 33 O -0.373287 1.574973 34 O -0.355257 2.366825 35 O -0.348816 1.413649 36 O -0.328580 1.796870 37 O -0.319424 1.470119 38 O -0.317078 1.391308 39 O -0.286258 1.368466 40 O -0.198005 1.279522 41 O -0.185597 1.798742 42 V -0.006986 1.479531 43 V 0.010187 1.673708 44 V 0.083785 0.940041 45 V 0.112324 0.984468 46 V 0.119132 1.770429 47 V 0.122471 1.842657 48 V 0.123159 1.000001 49 V 0.135170 1.073443 50 V 0.144245 1.535431 51 V 0.145258 1.041207 52 V 0.163940 1.653326 53 V 0.171443 1.388437 54 V 0.177647 1.367767 55 V 0.192699 1.270979 56 V 0.197768 2.353282 57 V 0.203002 1.219671 58 V 0.228873 1.314562 59 V 0.236119 1.143560 60 V 0.242718 1.412543 61 V 0.249117 1.439818 62 V 0.304390 1.683470 63 V 0.313626 1.479595 64 V 0.326618 1.752252 65 V 0.370134 2.525682 66 V 0.432160 1.929592 67 V 0.473980 1.814286 68 V 0.477972 1.842653 69 V 0.491399 1.616010 70 V 0.508302 2.036349 71 V 0.523168 2.095552 72 V 0.546530 2.522633 73 V 0.547873 1.755770 74 V 0.548669 2.108134 75 V 0.568905 2.371524 76 V 0.579346 2.171893 77 V 0.607436 2.323832 78 V 0.613355 1.950982 79 V 0.618227 1.942446 80 V 0.636306 2.358899 81 V 0.663090 2.521669 82 V 0.678634 2.532035 83 V 0.712831 2.399505 84 V 0.722928 2.418494 85 V 0.740943 2.512541 86 V 0.751901 2.579589 87 V 0.775360 2.174460 88 V 0.795751 2.393719 89 V 0.798774 2.614826 90 V 0.810699 2.533141 91 V 0.828475 2.500809 92 V 0.842093 2.285720 93 V 0.854433 2.766062 94 V 0.864506 2.706417 95 V 0.880608 2.597113 96 V 0.884453 2.489124 97 V 0.885198 2.710988 98 V 0.887089 2.868326 99 V 0.898055 2.577255 100 V 0.913842 2.700575 101 V 0.937168 2.656017 102 V 0.940300 2.589389 103 V 0.951232 2.714955 104 V 1.007937 2.256273 105 V 1.014393 2.336155 106 V 1.022958 2.836231 107 V 1.027241 2.465085 108 V 1.092085 3.076113 109 V 1.099202 2.654246 110 V 1.114145 2.823452 111 V 1.149210 2.616001 112 V 1.151858 2.999952 113 V 1.189450 2.470873 114 V 1.204051 2.548123 115 V 1.251270 2.394753 116 V 1.264397 2.522643 117 V 1.367269 2.620169 118 V 1.370446 2.851784 119 V 1.398335 2.557569 120 V 1.427071 2.655292 121 V 1.432161 2.569736 122 V 1.438594 2.643728 123 V 1.475739 2.604530 124 V 1.492044 2.727387 125 V 1.526425 2.731797 126 V 1.585287 2.729114 127 V 1.639984 2.848150 128 V 1.661087 2.867823 129 V 1.720438 2.847476 130 V 1.723417 2.956295 131 V 1.758455 2.890046 132 V 1.770893 3.084048 133 V 1.794191 3.089685 134 V 1.860011 3.080348 135 V 1.877776 3.223074 136 V 1.885339 3.369060 137 V 1.908419 3.243906 138 V 1.935614 3.247700 139 V 1.958247 3.419523 140 V 1.976517 3.549595 141 V 1.978374 3.699599 142 V 1.981019 3.551379 143 V 2.000539 3.502497 144 V 2.019369 3.666348 145 V 2.041586 3.521345 146 V 2.088895 3.490916 147 V 2.120237 3.689746 148 V 2.140821 3.517871 149 V 2.160219 3.640665 150 V 2.230110 3.505954 151 V 2.254876 3.549627 152 V 2.262030 3.557643 153 V 2.279886 3.600173 154 V 2.291939 3.680093 155 V 2.309601 3.817609 156 V 2.318544 3.601897 157 V 2.371179 3.779162 158 V 2.401509 3.844971 159 V 2.434364 3.875119 160 V 2.448090 3.771398 161 V 2.451439 3.854179 162 V 2.484077 3.927508 163 V 2.522264 3.909286 164 V 2.545384 4.007310 165 V 2.598901 4.362546 166 V 2.627403 4.427861 167 V 2.645180 4.262195 168 V 2.675689 4.223219 169 V 2.692960 4.304454 170 V 2.694418 4.369070 171 V 2.736157 4.291619 172 V 2.765929 4.303057 173 V 2.803890 4.577634 174 V 2.866862 4.485892 175 V 2.879940 4.651903 176 V 2.944566 4.768116 177 V 3.105769 4.916563 178 V 3.131191 4.838739 179 V 4.006235 10.862509 180 V 4.105769 10.794562 181 V 4.127666 10.147709 182 V 4.252018 10.394672 183 V 4.268091 10.250152 184 V 4.362064 10.479357 185 V 4.370178 10.258841 186 V 4.448574 10.340555 187 V 4.489349 10.367748 188 V 4.649656 10.705344 189 V 4.874519 11.552602 Total kinetic energy from orbitals= 4.958567176528D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RB3LYP|6-31G(d)|C9H12O2|JH6415|06-F eb-2018|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.2 3018559,-0.5730312946,-0.0241468589|C,-2.921692706,0.1231339005,-1.356 7306065|C,-2.9221552725,-1.2660851203,-1.3577586437|H,-1.3975837022,-0 .5737835285,1.0616928845|H,-3.2014181592,0.7738339263,-2.1684299148|H, -3.2022991243,-1.9153844874,-2.1704344104|H,-0.1534553439,-0.573229504 2,-0.2392195838|O,-1.8389685789,-1.7203179895,-0.6090638435|O,-1.83820 71066,0.5755310449,-0.6073566526|C,-5.7799489076,0.1330682306,-1.01544 50765|C,-5.7803687919,-1.2746858532,-1.0165057655|C,-4.8382378223,-1.9 361962415,-0.24354842|C,-4.3912913876,-1.3518802733,1.0809909933|C,-4. 3907479877,0.2062962066,1.0821351729|C,-4.8374198851,0.7928596016,-0.2 415022466|H,-6.3454014506,0.6743198021,-1.7715566625|H,-6.3461320863,- 1.8144599518,-1.7734408035|H,-4.736300289,-3.0163278915,-0.3384086077| H,-5.0808338258,-1.7150300529,1.8557204024|H,-5.0799360386,0.568791516 8,1.8574857966|H,-4.7348363274,1.8730701797,-0.3347561063|H,-3.4076418 388,0.6102098077,1.3477982477|H,-3.4084993478,-1.7568624579,1.34619270 55||Version=EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=4.823e-009| RMSF=1.230e-006|Dipole=0.1111665,0.0000346,-0.1023624|Quadrupole=-1.04 68223,-1.327235,2.3740573,-0.0016999,2.0475962,-0.0034127|PG=C01 [X(C9 H12O2)]||@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 21 minutes 19.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 13:32:34 2018. 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=1,24=100,25=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=3,18=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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS Opti TS B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.23018559,-0.5730312946,-0.0241468589 C,0,-2.921692706,0.1231339005,-1.3567306065 C,0,-2.9221552725,-1.2660851203,-1.3577586437 H,0,-1.3975837022,-0.5737835285,1.0616928845 H,0,-3.2014181592,0.7738339263,-2.1684299148 H,0,-3.2022991243,-1.9153844874,-2.1704344104 H,0,-0.1534553439,-0.5732295042,-0.2392195838 O,0,-1.8389685789,-1.7203179895,-0.6090638435 O,0,-1.8382071066,0.5755310449,-0.6073566526 C,0,-5.7799489076,0.1330682306,-1.0154450765 C,0,-5.7803687919,-1.2746858532,-1.0165057655 C,0,-4.8382378223,-1.9361962415,-0.24354842 C,0,-4.3912913876,-1.3518802733,1.0809909933 C,0,-4.3907479877,0.2062962066,1.0821351729 C,0,-4.8374198851,0.7928596016,-0.2415022466 H,0,-6.3454014506,0.6743198021,-1.7715566625 H,0,-6.3461320863,-1.8144599518,-1.7734408035 H,0,-4.736300289,-3.0163278915,-0.3384086077 H,0,-5.0808338258,-1.7150300529,1.8557204024 H,0,-5.0799360386,0.5687915168,1.8574857966 H,0,-4.7348363274,1.8730701797,-0.3347561063 H,0,-3.4076418388,0.6102098077,1.3477982477 H,0,-3.4084993478,-1.7568624579,1.3461927055 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.098 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4244 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4244 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0773 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.3157 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0773 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.3156 calculate D2E/DX2 analytically ! ! R12 R(4,22) 2.3503 calculate D2E/DX2 analytically ! ! R13 R(4,23) 2.3504 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4078 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3866 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3866 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0883 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5151 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0891 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5582 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(13,23) 1.0955 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5151 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.0989 calculate D2E/DX2 analytically ! ! R26 R(14,22) 1.0955 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0891 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.0599 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.887 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.887 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.7872 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.7873 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.3908 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.1125 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.9926 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 106.8159 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 114.2783 calculate D2E/DX2 analytically ! ! A11 A(5,2,15) 88.4739 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 106.8871 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.1117 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.9928 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 106.8168 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 114.2779 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 88.4749 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 106.8864 calculate D2E/DX2 analytically ! ! A19 A(1,4,22) 104.4935 calculate D2E/DX2 analytically ! ! A20 A(1,4,23) 104.4971 calculate D2E/DX2 analytically ! ! A21 A(22,4,23) 60.4709 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 106.883 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 106.883 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 118.4542 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 119.7792 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 120.2858 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 118.4538 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 119.7792 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 120.2861 calculate D2E/DX2 analytically ! ! A30 A(3,12,11) 98.9711 calculate D2E/DX2 analytically ! ! A31 A(3,12,13) 93.724 calculate D2E/DX2 analytically ! ! A32 A(3,12,18) 99.6514 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 120.25 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 119.2223 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 115.5327 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 112.7307 calculate D2E/DX2 analytically ! ! A37 A(12,13,19) 107.6848 calculate D2E/DX2 analytically ! ! A38 A(12,13,23) 109.4929 calculate D2E/DX2 analytically ! ! A39 A(14,13,19) 109.2792 calculate D2E/DX2 analytically ! ! A40 A(14,13,23) 111.6645 calculate D2E/DX2 analytically ! ! A41 A(19,13,23) 105.6692 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 112.7304 calculate D2E/DX2 analytically ! ! A43 A(13,14,20) 109.2794 calculate D2E/DX2 analytically ! ! A44 A(13,14,22) 111.6649 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 107.6862 calculate D2E/DX2 analytically ! ! A46 A(15,14,22) 109.4914 calculate D2E/DX2 analytically ! ! A47 A(20,14,22) 105.6691 calculate D2E/DX2 analytically ! ! A48 A(2,15,10) 98.9698 calculate D2E/DX2 analytically ! ! A49 A(2,15,14) 93.7198 calculate D2E/DX2 analytically ! ! A50 A(2,15,21) 99.6541 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 120.2515 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 119.222 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 115.5327 calculate D2E/DX2 analytically ! ! A54 A(4,22,14) 123.5183 calculate D2E/DX2 analytically ! ! A55 A(4,23,13) 123.5136 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,22) 148.66 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,23) -148.6606 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,22) -90.32 calculate D2E/DX2 analytically ! ! D4 D(8,1,4,23) -27.6406 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,22) 27.64 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,23) 90.3193 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 110.4355 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -128.3807 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) -9.0607 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -110.4357 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 128.3805 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) 9.0605 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 0.0012 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) 143.6784 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,12) -101.1741 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) -143.6775 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) -0.0004 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,12) 115.1471 calculate D2E/DX2 analytically ! ! D19 D(15,2,3,6) 101.1748 calculate D2E/DX2 analytically ! ! D20 D(15,2,3,8) -115.1481 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,12) -0.0006 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) -5.6587 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) -154.4493 calculate D2E/DX2 analytically ! ! D24 D(15,2,9,1) 109.443 calculate D2E/DX2 analytically ! ! D25 D(3,2,15,10) -56.5216 calculate D2E/DX2 analytically ! ! D26 D(3,2,15,14) 64.9027 calculate D2E/DX2 analytically ! ! D27 D(3,2,15,21) -178.4049 calculate D2E/DX2 analytically ! ! D28 D(5,2,15,10) 71.9779 calculate D2E/DX2 analytically ! ! D29 D(5,2,15,14) -166.5978 calculate D2E/DX2 analytically ! ! D30 D(5,2,15,21) -49.9054 calculate D2E/DX2 analytically ! ! D31 D(9,2,15,10) -173.0763 calculate D2E/DX2 analytically ! ! D32 D(9,2,15,14) -51.6519 calculate D2E/DX2 analytically ! ! D33 D(9,2,15,21) 65.0405 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) 5.6593 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) 154.4483 calculate D2E/DX2 analytically ! ! D36 D(12,3,8,1) -109.4432 calculate D2E/DX2 analytically ! ! D37 D(2,3,12,11) 56.5234 calculate D2E/DX2 analytically ! ! D38 D(2,3,12,13) -64.9006 calculate D2E/DX2 analytically ! ! D39 D(2,3,12,18) 178.4066 calculate D2E/DX2 analytically ! ! D40 D(6,3,12,11) -71.9758 calculate D2E/DX2 analytically ! ! D41 D(6,3,12,13) 166.6002 calculate D2E/DX2 analytically ! ! D42 D(6,3,12,18) 49.9074 calculate D2E/DX2 analytically ! ! D43 D(8,3,12,11) 173.0785 calculate D2E/DX2 analytically ! ! D44 D(8,3,12,13) 51.6545 calculate D2E/DX2 analytically ! ! D45 D(8,3,12,18) -65.0384 calculate D2E/DX2 analytically ! ! D46 D(1,4,22,14) 72.6369 calculate D2E/DX2 analytically ! ! D47 D(23,4,22,14) -26.0327 calculate D2E/DX2 analytically ! ! D48 D(1,4,23,13) -72.6264 calculate D2E/DX2 analytically ! ! D49 D(22,4,23,13) 26.037 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,12) 0.0005 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,17) -166.1612 calculate D2E/DX2 analytically ! ! D52 D(16,10,11,12) 166.1626 calculate D2E/DX2 analytically ! ! D53 D(16,10,11,17) 0.0009 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,2) 65.2475 calculate D2E/DX2 analytically ! ! D55 D(11,10,15,14) -34.4294 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,21) 171.6766 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,2) -100.8423 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,14) 159.4808 calculate D2E/DX2 analytically ! ! D59 D(16,10,15,21) 5.5868 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,3) -65.2508 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,13) 34.4316 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,18) -171.6776 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,3) 100.8386 calculate D2E/DX2 analytically ! ! D64 D(17,11,12,13) -159.4791 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,18) -5.5883 calculate D2E/DX2 analytically ! ! D66 D(3,12,13,14) 70.0241 calculate D2E/DX2 analytically ! ! D67 D(3,12,13,19) -169.358 calculate D2E/DX2 analytically ! ! D68 D(3,12,13,23) -54.928 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) -32.6178 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,19) 88.0001 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,23) -157.5699 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,14) 172.5737 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,19) -66.8085 calculate D2E/DX2 analytically ! ! D74 D(18,12,13,23) 47.6215 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,15) 0.0058 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,20) 119.7081 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,22) -123.7516 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,15) -119.6949 calculate D2E/DX2 analytically ! ! D79 D(19,13,14,20) 0.0074 calculate D2E/DX2 analytically ! ! D80 D(19,13,14,22) 116.5477 calculate D2E/DX2 analytically ! ! D81 D(23,13,14,15) 123.7651 calculate D2E/DX2 analytically ! ! D82 D(23,13,14,20) -116.5326 calculate D2E/DX2 analytically ! ! D83 D(23,13,14,22) 0.0077 calculate D2E/DX2 analytically ! ! D84 D(12,13,23,4) 101.4812 calculate D2E/DX2 analytically ! ! D85 D(14,13,23,4) -24.0863 calculate D2E/DX2 analytically ! ! D86 D(19,13,23,4) -142.7983 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,2) -70.0293 calculate D2E/DX2 analytically ! ! D88 D(13,14,15,10) 32.6087 calculate D2E/DX2 analytically ! ! D89 D(13,14,15,21) -172.5797 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,2) 169.3519 calculate D2E/DX2 analytically ! ! D91 D(20,14,15,10) -88.0101 calculate D2E/DX2 analytically ! ! D92 D(20,14,15,21) 66.8015 calculate D2E/DX2 analytically ! ! D93 D(22,14,15,2) 54.922 calculate D2E/DX2 analytically ! ! D94 D(22,14,15,10) 157.56 calculate D2E/DX2 analytically ! ! D95 D(22,14,15,21) -47.6284 calculate D2E/DX2 analytically ! ! D96 D(13,14,22,4) 24.0762 calculate D2E/DX2 analytically ! ! D97 D(15,14,22,4) -101.4901 calculate D2E/DX2 analytically ! ! D98 D(20,14,22,4) 142.7885 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 -1.230186 -0.573031 -0.024147 2 6 0 -2.921693 0.123134 -1.356731 3 6 0 -2.922155 -1.266085 -1.357759 4 1 0 -1.397584 -0.573784 1.061693 5 1 0 -3.201418 0.773834 -2.168430 6 1 0 -3.202299 -1.915384 -2.170434 7 1 0 -0.153455 -0.573230 -0.239220 8 8 0 -1.838969 -1.720318 -0.609064 9 8 0 -1.838207 0.575531 -0.607357 10 6 0 -5.779949 0.133068 -1.015445 11 6 0 -5.780369 -1.274686 -1.016506 12 6 0 -4.838238 -1.936196 -0.243548 13 6 0 -4.391291 -1.351880 1.080991 14 6 0 -4.390748 0.206296 1.082135 15 6 0 -4.837420 0.792860 -0.241502 16 1 0 -6.345401 0.674320 -1.771557 17 1 0 -6.346132 -1.814460 -1.773441 18 1 0 -4.736300 -3.016328 -0.338409 19 1 0 -5.080834 -1.715030 1.855720 20 1 0 -5.079936 0.568792 1.857486 21 1 0 -4.734836 1.873070 -0.334756 22 1 0 -3.407642 0.610210 1.347798 23 1 0 -3.408499 -1.756862 1.346193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263100 0.000000 3 C 2.263096 1.389219 0.000000 4 H 1.098668 2.942342 2.942337 0.000000 5 H 3.209011 1.077271 2.212791 3.937459 0.000000 6 H 3.209002 2.212784 1.077271 3.937453 2.689219 7 H 1.098000 3.065435 3.065433 1.800064 3.850521 8 O 1.424434 2.264865 1.392898 2.073835 3.241710 9 O 1.424436 1.392898 2.264861 2.073837 2.081975 10 C 4.709734 2.878577 3.200280 4.900945 2.896338 11 C 4.709699 3.200263 2.878526 4.900916 3.489176 12 C 3.863211 3.025419 2.315575 3.924019 3.705214 13 C 3.438099 3.205912 2.848372 3.093233 4.061182 14 C 3.438076 2.848351 3.205894 3.093214 3.507532 15 C 3.863294 2.315659 3.025479 3.924093 2.527828 16 H 5.547500 3.492516 3.956642 5.836606 3.170496 17 H 5.547439 3.956602 3.492438 5.836557 4.092005 18 H 4.285009 3.766431 2.719108 4.367303 4.479974 19 H 4.434586 4.284925 3.897165 3.936909 5.091211 20 H 4.434510 3.897154 4.284926 3.936811 4.447344 21 H 4.285145 2.719228 3.766516 4.367427 2.630979 22 H 2.832597 2.790675 3.328095 2.350326 3.526069 23 H 2.832726 3.328237 2.790832 2.350404 4.335883 6 7 8 9 10 6 H 0.000000 7 H 3.850509 0.000000 8 O 2.081970 2.072089 0.000000 9 O 3.241700 2.072092 2.295850 0.000000 10 C 3.489189 5.723531 4.373958 3.987435 0.000000 11 C 2.896289 5.723493 3.987384 4.373939 1.407755 12 C 2.527769 4.879025 3.029162 3.929544 2.400937 13 C 3.507564 4.506496 3.083242 3.617136 2.920357 14 C 4.061176 4.506472 3.617122 3.083210 2.516959 15 C 3.705265 4.879111 3.929615 3.029250 1.386605 16 H 4.092037 6.499587 5.233891 4.656170 1.088299 17 H 3.170406 6.499518 4.656088 5.233851 2.165176 18 H 2.630885 5.194327 3.185503 4.623065 3.386189 19 H 4.447354 5.474627 4.072454 4.672050 3.485372 20 H 5.091247 5.474541 4.672019 4.072383 2.988914 21 H 4.480042 5.194474 4.623174 3.185652 2.140842 22 H 4.335753 3.809053 3.423654 2.507381 3.382370 23 H 3.526232 3.809177 2.507547 3.423775 3.843559 11 12 13 14 15 11 C 0.000000 12 C 1.386604 0.000000 13 C 2.516940 1.515121 0.000000 14 C 2.920385 2.558898 1.558177 0.000000 15 C 2.400943 2.729057 2.558892 1.515120 0.000000 16 H 2.165176 3.379519 4.007625 3.490455 2.151541 17 H 1.088299 2.151543 3.490439 4.007655 3.379521 18 H 2.140844 1.089070 2.214523 3.538737 3.811761 19 H 2.988802 2.124782 1.098887 2.183151 3.278278 20 H 3.485519 3.278373 2.183153 1.098887 2.124799 21 H 3.386191 3.811761 3.538738 2.214523 1.089071 22 H 3.843514 3.326135 2.211007 1.095546 2.145577 23 H 3.382396 2.145598 1.095547 2.211002 3.326210 16 17 18 19 20 16 H 0.000000 17 H 2.488781 0.000000 18 H 4.273640 2.468879 0.000000 19 H 4.523855 3.844695 2.574156 0.000000 20 H 3.844800 4.524021 4.218189 2.283822 0.000000 21 H 2.468870 4.273636 4.889400 4.218100 2.574133 22 H 4.285431 4.925026 4.214309 2.909346 1.748732 23 H 4.925079 4.285454 2.487406 1.748734 2.909259 21 22 23 21 H 0.000000 22 H 2.487418 0.000000 23 H 4.214400 2.367073 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404142 0.000029 0.418633 2 6 0 0.758505 0.694570 -0.971012 3 6 0 0.758509 -0.694649 -0.970942 4 1 0 2.200077 0.000078 1.498183 5 1 0 0.506220 1.344534 -1.792238 6 1 0 0.506241 -1.344685 -1.792116 7 1 0 3.487536 0.000023 0.240138 8 8 0 1.815867 -1.147925 -0.185640 9 8 0 1.815858 1.147925 -0.185748 10 6 0 -2.109670 0.703811 -0.726701 11 6 0 -2.109617 -0.703944 -0.726647 12 6 0 -1.193991 -1.364525 0.078294 13 6 0 -0.792326 -0.779012 1.416738 14 6 0 -0.792305 0.779165 1.416651 15 6 0 -1.194089 1.364531 0.078180 16 1 0 -2.649367 1.244274 -1.501956 17 1 0 -2.649261 -1.244506 -1.501870 18 1 0 -1.088565 -2.444697 -0.012195 19 1 0 -1.507591 -1.141782 2.167968 20 1 0 -1.507461 1.142040 2.167933 21 1 0 -1.088742 2.444702 -0.012413 22 1 0 0.181118 1.183620 1.715122 23 1 0 0.181049 -1.183453 1.715385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100693 1.0127410 0.9486793 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.543169533325 0.000054056989 0.791101946507 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.543169533325 0.000054056989 0.791101946507 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.543169533325 0.000054056989 0.791101946507 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.543169533325 0.000054056989 0.791101946507 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.433367417330 1.312547663190 -1.834947322844 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.433367417330 1.312547663190 -1.834947322844 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.433367417330 1.312547663190 -1.834947322844 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.433367417330 1.312547663190 -1.834947322844 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.433373668397 -1.312696685870 -1.834815081361 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.433373668397 -1.312696685870 -1.834815081361 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.433373668397 -1.312696685870 -1.834815081361 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.433373668397 -1.312696685870 -1.834815081361 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.157543023415 0.000147513908 2.831155802751 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.157543023415 0.000147513908 2.831155802751 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.956616976992 2.540801691503 -3.386838714828 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.956616976992 2.540801691503 -3.386838714828 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.956657312801 -2.541086301116 -3.386609080754 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.956657312801 -2.541086301116 -3.386609080754 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.590488623794 0.000044117347 0.453795217401 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.590488623794 0.000044117347 0.453795217401 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.431491164346 -2.169264065959 -0.350809289935 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 3.431491164346 -2.169264065959 -0.350809289935 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 3.431491164346 -2.169264065959 -0.350809289935 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.431491164346 -2.169264065959 -0.350809289935 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.431474690370 2.169263284824 -0.351012466831 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 3.431474690370 2.169263284824 -0.351012466831 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 3.431474690370 2.169263284824 -0.351012466831 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.431474690370 2.169263284824 -0.351012466831 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -3.986698364389 1.330009959621 -1.373265194099 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -3.986698364389 1.330009959621 -1.373265194099 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -3.986698364389 1.330009959621 -1.373265194099 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -3.986698364389 1.330009959621 -1.373265194099 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.986598551127 -1.330260590927 -1.373163825411 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -3.986598551127 -1.330260590927 -1.373163825411 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -3.986598551127 -1.330260590927 -1.373163825411 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.986598551127 -1.330260590927 -1.373163825411 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -2.256315757099 -2.578579181281 0.147954434716 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -2.256315757099 -2.578579181281 0.147954434716 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -2.256315757099 -2.578579181281 0.147954434716 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -2.256315757099 -2.578579181281 0.147954434716 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.497279744456 -1.472119686772 2.677245993992 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -1.497279744456 -1.472119686772 2.677245993992 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -1.497279744456 -1.472119686772 2.677245993992 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.497279744456 -1.472119686772 2.677245993992 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -1.497239772087 1.472408095045 2.677082455515 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 -1.497239772087 1.472408095045 2.677082455515 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 -1.497239772087 1.472408095045 2.677082455515 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -1.497239772087 1.472408095045 2.677082455515 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -2.256501141792 2.578590636852 0.147739164156 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 -2.256501141792 2.578590636852 0.147739164156 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 -2.256501141792 2.578590636852 0.147739164156 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -2.256501141792 2.578590636852 0.147739164156 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -5.006577525589 2.351337483944 -2.838286156235 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -5.006577525589 2.351337483944 -2.838286156235 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -5.006378431424 -2.351776199444 -2.838123083494 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -5.006378431424 -2.351776199444 -2.838123083494 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -2.057090082320 -4.619808170365 -0.023045191003 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -2.057090082320 -4.619808170365 -0.023045191003 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -2.848933179683 -2.157655276817 4.096866065908 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -2.848933179683 -2.157655276817 4.096866065908 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -2.848688878963 2.158143641784 4.096799746493 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -2.848688878963 2.158143641784 4.096799746493 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -2.057424118852 4.619818115912 -0.023456346373 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -2.057424118852 4.619818115912 -0.023456346373 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.342262692187 2.236716821563 3.241111758404 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.342262692187 2.236716821563 3.241111758404 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.342133021304 -2.236402790213 3.241608608829 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.342133021304 -2.236402790213 3.241608608829 0.1612777588D+00 0.1000000000D+01 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 650.5332728723 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS Opti TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 1 cycles NFock= 1 Conv=0.39D-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. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.31D-13 1.15D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.07D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 401 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 0.14424 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 1.37045 1.39833 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 1.75845 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 2.04159 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16022 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27989 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52226 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 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00000 0.00002 0.99303 0.00001 0.00000 2 2S 0.00006 0.00035 0.04864 -0.00058 0.00000 3 2PX -0.00003 -0.00016 -0.00077 -0.00008 0.00000 4 2PY 0.00042 -0.00007 0.00000 0.00000 -0.00008 5 2PZ -0.00004 -0.00020 -0.00067 -0.00010 0.00000 6 3S -0.00050 -0.00281 -0.01350 0.00274 0.00000 7 3PX 0.00007 0.00042 0.00060 -0.00136 0.00000 8 3PY -0.00112 0.00020 0.00000 0.00000 -0.00025 9 3PZ 0.00010 0.00057 -0.00001 -0.00099 0.00000 10 4XX 0.00001 0.00008 -0.00875 0.00007 0.00000 11 4YY 0.00007 0.00038 -0.00875 0.00003 0.00000 12 4ZZ 0.00002 0.00010 -0.00878 0.00002 0.00000 13 4XY -0.00013 0.00002 0.00000 0.00000 -0.00002 14 4XZ 0.00002 0.00009 0.00006 0.00025 0.00000 15 4YZ -0.00016 0.00003 0.00000 0.00000 -0.00003 16 2 C 1S 0.00001 0.00000 -0.00012 0.70125 0.70315 17 2S 0.00022 0.00022 -0.00038 0.03456 0.03564 18 2PX 0.00024 0.00012 0.00006 0.00041 0.00036 19 2PY 0.00011 0.00010 0.00014 0.00024 -0.00010 20 2PZ 0.00019 0.00009 0.00002 0.00060 0.00067 21 3S -0.00200 -0.00106 0.00089 -0.00714 -0.01900 22 3PX -0.00107 -0.00027 0.00066 0.00005 -0.00024 23 3PY -0.00049 -0.00041 -0.00057 -0.00048 0.00480 24 3PZ -0.00096 -0.00015 0.00080 -0.00080 -0.00265 25 4XX 0.00012 0.00004 0.00007 -0.00638 -0.00612 26 4YY 0.00015 -0.00003 -0.00003 -0.00644 -0.00590 27 4ZZ 0.00007 0.00000 -0.00003 -0.00634 -0.00605 28 4XY 0.00005 0.00006 -0.00004 0.00009 -0.00002 29 4XZ 0.00007 0.00003 0.00018 0.00019 0.00019 30 4YZ 0.00004 0.00006 0.00000 -0.00007 -0.00001 31 3 C 1S -0.00001 0.00001 -0.00012 0.70281 -0.70159 32 2S -0.00013 0.00028 -0.00038 0.03464 -0.03557 33 2PX -0.00018 0.00019 0.00006 0.00041 -0.00036 34 2PY 0.00007 -0.00014 -0.00014 -0.00024 -0.00010 35 2PZ -0.00014 0.00015 0.00002 0.00060 -0.00067 36 3S 0.00151 -0.00168 0.00089 -0.00718 0.01898 37 3PX 0.00091 -0.00062 0.00066 0.00005 0.00024 38 3PY -0.00032 0.00056 0.00057 0.00047 0.00480 39 3PZ 0.00085 -0.00047 0.00080 -0.00081 0.00264 40 4XX -0.00010 0.00008 0.00007 -0.00640 0.00611 41 4YY -0.00015 0.00002 -0.00003 -0.00645 0.00589 42 4ZZ -0.00006 0.00002 -0.00003 -0.00635 0.00604 43 4XY 0.00002 -0.00008 0.00004 -0.00009 -0.00002 44 4XZ -0.00005 0.00005 0.00018 0.00019 -0.00019 45 4YZ 0.00002 -0.00007 0.00000 0.00007 -0.00001 46 4 H 1S 0.00002 0.00011 -0.00007 -0.00013 0.00000 47 2S 0.00003 0.00016 0.00276 -0.00005 0.00000 48 5 H 1S 0.00006 0.00010 0.00006 -0.00026 -0.00012 49 2S -0.00004 0.00011 0.00039 0.00139 0.00070 50 6 H 1S -0.00002 0.00012 0.00006 -0.00026 0.00012 51 2S 0.00008 0.00009 0.00039 0.00139 -0.00070 52 7 H 1S 0.00003 0.00017 -0.00018 -0.00007 0.00000 53 2S 0.00002 0.00013 0.00240 0.00015 0.00000 54 8 O 1S -0.56777 0.81430 -0.00007 -0.00003 0.00014 55 2S -0.01466 0.02115 0.00001 0.00009 0.00035 56 2PX 0.00015 -0.00021 -0.00009 0.00008 -0.00006 57 2PY -0.00052 0.00071 0.00000 0.00004 0.00003 58 2PZ 0.00007 -0.00007 -0.00006 0.00006 -0.00002 59 3S -0.00771 0.01072 0.00114 0.00001 -0.00352 60 3PX 0.00029 -0.00023 0.00053 -0.00028 0.00045 61 3PY -0.00014 0.00037 -0.00039 -0.00072 -0.00031 62 3PZ 0.00009 -0.00012 0.00039 -0.00014 -0.00008 63 4XX 0.00472 -0.00673 -0.00010 -0.00015 0.00038 64 4YY 0.00472 -0.00683 -0.00050 -0.00004 0.00038 65 4ZZ 0.00472 -0.00674 -0.00002 -0.00008 0.00034 66 4XY 0.00001 -0.00001 -0.00016 0.00009 -0.00017 67 4XZ 0.00001 -0.00005 -0.00020 -0.00032 0.00037 68 4YZ 0.00001 -0.00001 -0.00020 0.00004 -0.00013 69 9 O 1S 0.81430 0.56778 -0.00007 -0.00003 -0.00014 70 2S 0.02107 0.01477 0.00001 0.00009 -0.00035 71 2PX -0.00021 -0.00015 -0.00009 0.00008 0.00006 72 2PY -0.00074 -0.00049 0.00000 -0.00004 0.00003 73 2PZ -0.00009 -0.00004 -0.00006 0.00006 0.00002 74 3S 0.01094 0.00739 0.00114 0.00000 0.00352 75 3PX -0.00035 -0.00012 0.00053 -0.00028 -0.00045 76 3PY -0.00026 -0.00030 0.00039 0.00072 -0.00031 77 3PZ -0.00012 -0.00008 0.00039 -0.00014 0.00008 78 4XX -0.00676 -0.00468 -0.00010 -0.00015 -0.00038 79 4YY -0.00679 -0.00478 -0.00050 -0.00004 -0.00038 80 4ZZ -0.00676 -0.00469 -0.00002 -0.00008 -0.00034 81 4XY 0.00001 0.00000 0.00016 -0.00009 -0.00017 82 4XZ -0.00002 -0.00004 -0.00020 -0.00032 -0.00037 83 4YZ 0.00001 0.00001 0.00020 -0.00004 -0.00013 84 10 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 85 2S 0.00010 0.00004 -0.00007 -0.00010 -0.00006 86 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 87 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 88 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 89 3S -0.00113 -0.00030 0.00019 0.00041 -0.00110 90 3PX -0.00045 -0.00010 0.00024 -0.00002 -0.00054 91 3PY 0.00022 -0.00015 -0.00025 0.00017 0.00035 92 3PZ -0.00028 -0.00001 0.00019 -0.00007 -0.00056 93 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 94 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 95 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 96 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 97 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 98 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 99 11 C 1S -0.00002 0.00002 -0.00002 -0.00008 0.00004 100 2S -0.00008 0.00008 -0.00007 -0.00010 0.00006 101 2PX -0.00001 0.00000 -0.00002 -0.00007 0.00005 102 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 103 2PZ 0.00001 -0.00002 0.00001 0.00003 0.00001 104 3S 0.00096 -0.00068 0.00019 0.00040 0.00110 105 3PX 0.00039 -0.00025 0.00024 -0.00002 0.00054 106 3PY 0.00026 0.00006 0.00025 -0.00017 0.00035 107 3PZ 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0.72535 118 2PZ 0.68244 119 3S 0.59620 120 3PX 0.32767 121 3PY 0.24311 122 3PZ 0.25795 123 4XX -0.01515 124 4YY 0.01157 125 4ZZ -0.00535 126 4XY 0.00395 127 4XZ 0.00662 128 4YZ 0.00631 129 13 C 1S 1.99220 130 2S 0.68132 131 2PX 0.72499 132 2PY 0.68460 133 2PZ 0.69614 134 3S 0.58934 135 3PX 0.33283 136 3PY 0.27009 137 3PZ 0.28728 138 4XX 0.00505 139 4YY -0.00217 140 4ZZ -0.00062 141 4XY 0.00716 142 4XZ 0.00969 143 4YZ 0.00762 144 14 C 1S 1.99220 145 2S 0.68132 146 2PX 0.72499 147 2PY 0.68460 148 2PZ 0.69614 149 3S 0.58935 150 3PX 0.33284 151 3PY 0.27010 152 3PZ 0.28727 153 4XX 0.00505 154 4YY -0.00217 155 4ZZ -0.00062 156 4XY 0.00716 157 4XZ 0.00968 158 4YZ 0.00762 159 15 C 1S 1.99262 160 2S 0.70383 161 2PX 0.61235 162 2PY 0.72535 163 2PZ 0.68244 164 3S 0.59619 165 3PX 0.32768 166 3PY 0.24310 167 3PZ 0.25795 168 4XX -0.01515 169 4YY 0.01157 170 4ZZ -0.00535 171 4XY 0.00395 172 4XZ 0.00662 173 4YZ 0.00631 174 16 H 1S 0.53307 175 2S 0.35110 176 17 H 1S 0.53307 177 2S 0.35110 178 18 H 1S 0.53359 179 2S 0.34361 180 19 H 1S 0.52953 181 2S 0.32409 182 20 H 1S 0.52953 183 2S 0.32409 184 21 H 1S 0.53359 185 2S 0.34361 186 22 H 1S 0.53199 187 2S 0.32147 188 23 H 1S 0.53199 189 2S 0.32147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669061 -0.058175 -0.058175 0.360624 0.005649 0.005649 2 C -0.058175 4.923717 0.490224 0.004887 0.381029 -0.042178 3 C -0.058175 0.490224 4.923715 0.004887 -0.042178 0.381031 4 H 0.360624 0.004887 0.004887 0.665523 -0.000394 -0.000394 5 H 0.005649 0.381029 -0.042178 -0.000394 0.540697 -0.000192 6 H 0.005649 -0.042178 0.381031 -0.000394 -0.000192 0.540701 7 H 0.366222 0.003982 0.003982 -0.072754 0.000081 0.000081 8 O 0.255655 -0.039175 0.230646 -0.050939 0.002500 -0.036733 9 O 0.255653 0.230647 -0.039175 -0.050939 -0.036732 0.002500 10 C -0.000126 -0.016891 -0.022833 -0.000062 -0.004214 0.002106 11 C -0.000126 -0.022836 -0.016899 -0.000062 0.002106 -0.004215 12 C 0.000261 -0.006324 0.109661 0.000714 0.001041 -0.018629 13 C -0.000448 -0.014422 -0.004122 0.000522 0.000286 0.000461 14 C -0.000448 -0.004118 -0.014420 0.000523 0.000461 0.000286 15 C 0.000261 0.109654 -0.006324 0.000714 -0.018625 0.001041 16 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 17 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 18 H -0.000038 0.001100 -0.008903 0.000009 -0.000034 -0.000380 19 H -0.000014 0.000341 0.002064 0.000088 0.000003 -0.000059 20 H -0.000014 0.002064 0.000341 0.000088 -0.000059 0.000003 21 H -0.000038 -0.008901 0.001099 0.000009 -0.000380 -0.000034 22 H -0.000292 -0.010511 0.000553 -0.001804 0.000522 -0.000050 23 H -0.000291 0.000553 -0.010505 -0.001803 -0.000050 0.000522 7 8 9 10 11 12 1 C 0.366222 0.255655 0.255653 -0.000126 -0.000126 0.000261 2 C 0.003982 -0.039175 0.230647 -0.016891 -0.022836 -0.006324 3 C 0.003982 0.230646 -0.039175 -0.022833 -0.016899 0.109661 4 H -0.072754 -0.050939 -0.050939 -0.000062 -0.000062 0.000714 5 H 0.000081 0.002500 -0.036732 -0.004214 0.002106 0.001041 6 H 0.000081 -0.036733 0.002500 0.002106 -0.004215 -0.018629 7 H 0.618314 -0.035474 -0.035474 0.000006 0.000006 -0.000074 8 O -0.035474 8.190569 -0.042485 0.000474 0.000580 -0.010798 9 O -0.035474 -0.042485 8.190564 0.000580 0.000474 -0.000389 10 C 0.000006 0.000474 0.000580 4.906218 0.509928 -0.043944 11 C 0.000006 0.000580 0.000474 0.509928 4.906245 0.553412 12 C -0.000074 -0.010798 -0.000389 -0.043944 0.553412 4.999276 13 C 0.000065 -0.004496 0.000321 -0.031230 -0.023518 0.374476 14 C 0.000065 0.000320 -0.004500 -0.023519 -0.031231 -0.033022 15 C -0.000074 -0.000388 -0.010796 0.553425 -0.043944 -0.022710 16 H 0.000000 0.000001 -0.000014 0.367130 -0.051751 0.006077 17 H 0.000000 -0.000014 0.000001 -0.051750 0.367131 -0.052127 18 H 0.000000 0.000524 -0.000011 0.007379 -0.042416 0.361914 19 H -0.000002 0.000029 -0.000028 0.001688 -0.005864 -0.039436 20 H -0.000002 -0.000028 0.000029 -0.005862 0.001687 0.002384 21 H 0.000000 -0.000011 0.000523 -0.042416 0.007379 0.000137 22 H 0.000259 0.000124 0.013083 0.003492 0.001074 0.001388 23 H 0.000259 0.013077 0.000124 0.001073 0.003493 -0.033814 13 14 15 16 17 18 1 C -0.000448 -0.000448 0.000261 0.000000 0.000000 -0.000038 2 C -0.014422 -0.004118 0.109654 0.000631 -0.000074 0.001100 3 C -0.004122 -0.014420 -0.006324 -0.000074 0.000631 -0.008903 4 H 0.000522 0.000523 0.000714 0.000000 0.000000 0.000009 5 H 0.000286 0.000461 -0.018625 0.000298 0.000020 -0.000034 6 H 0.000461 0.000286 0.001041 0.000020 0.000298 -0.000380 7 H 0.000065 0.000065 -0.000074 0.000000 0.000000 0.000000 8 O -0.004496 0.000320 -0.000388 0.000001 -0.000014 0.000524 9 O 0.000321 -0.004500 -0.010796 -0.000014 0.000001 -0.000011 10 C -0.031230 -0.023519 0.553425 0.367130 -0.051750 0.007379 11 C -0.023518 -0.031231 -0.043944 -0.051751 0.367131 -0.042416 12 C 0.374476 -0.033022 -0.022710 0.006077 -0.052127 0.361914 13 C 5.060581 0.333679 -0.033025 -0.000156 0.005698 -0.051200 14 C 0.333679 5.060589 0.374478 0.005698 -0.000156 0.005215 15 C -0.033025 0.374478 4.999260 -0.052127 0.006077 0.000137 16 H -0.000156 0.005698 -0.052127 0.624220 -0.007408 -0.000145 17 H 0.005698 -0.000156 0.006077 -0.007408 0.624219 -0.007995 18 H -0.051200 0.005215 0.000137 -0.000145 -0.007995 0.613633 19 H 0.375820 -0.034060 0.002384 -0.000001 -0.000050 -0.000656 20 H -0.034061 0.375819 -0.039433 -0.000050 -0.000001 -0.000112 21 H 0.005215 -0.051200 0.361913 -0.007995 -0.000145 -0.000004 22 H -0.027674 0.352745 -0.033818 -0.000199 0.000017 -0.000156 23 H 0.352748 -0.027675 0.001389 0.000017 -0.000199 -0.000666 19 20 21 22 23 1 C -0.000014 -0.000014 -0.000038 -0.000292 -0.000291 2 C 0.000341 0.002064 -0.008901 -0.010511 0.000553 3 C 0.002064 0.000341 0.001099 0.000553 -0.010505 4 H 0.000088 0.000088 0.000009 -0.001804 -0.001803 5 H 0.000003 -0.000059 -0.000380 0.000522 -0.000050 6 H -0.000059 0.000003 -0.000034 -0.000050 0.000522 7 H -0.000002 -0.000002 0.000000 0.000259 0.000259 8 O 0.000029 -0.000028 -0.000011 0.000124 0.013077 9 O -0.000028 0.000029 0.000523 0.013083 0.000124 10 C 0.001688 -0.005862 -0.042416 0.003492 0.001073 11 C -0.005864 0.001687 0.007379 0.001074 0.003493 12 C -0.039436 0.002384 0.000137 0.001388 -0.033814 13 C 0.375820 -0.034061 0.005215 -0.027674 0.352748 14 C -0.034060 0.375819 -0.051200 0.352745 -0.027675 15 C 0.002384 -0.039433 0.361913 -0.033818 0.001389 16 H -0.000001 -0.000050 -0.007995 -0.000199 0.000017 17 H -0.000050 -0.000001 -0.000145 0.000017 -0.000199 18 H -0.000656 -0.000112 -0.000004 -0.000156 -0.000666 19 H 0.602095 -0.012447 -0.000112 0.004405 -0.042568 20 H -0.012447 0.602096 -0.000657 -0.042569 0.004405 21 H -0.000112 -0.000657 0.613634 -0.000665 -0.000156 22 H 0.004405 -0.042569 -0.000665 0.605946 -0.012411 23 H -0.042568 0.004405 -0.000156 -0.012411 0.605942 Mulliken charges: 1 1 C 0.199151 2 C 0.074775 3 C 0.074774 4 H 0.140560 5 H 0.168163 6 H 0.168164 7 H 0.150530 8 O -0.473958 9 O -0.473956 10 C -0.110654 11 C -0.110653 12 C -0.149474 13 C -0.285521 14 C -0.285528 15 C -0.149469 16 H 0.115827 17 H 0.115826 18 H 0.122806 19 H 0.146379 20 H 0.146376 21 H 0.122803 22 H 0.146542 23 H 0.146536 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490241 2 C 0.242938 3 C 0.242938 8 O -0.473958 9 O -0.473956 10 C 0.005173 11 C 0.005173 12 C -0.026668 13 C 0.007395 14 C 0.007390 15 C -0.026666 APT charges: 1 1 C 0.788448 2 C 0.345739 3 C 0.345735 4 H -0.070691 5 H 0.008166 6 H 0.008164 7 H -0.078362 8 O -0.678488 9 O -0.678509 10 C -0.099171 11 C -0.099207 12 C 0.123523 13 C 0.068944 14 C 0.068939 15 C 0.123504 16 H 0.001911 17 H 0.001912 18 H -0.027089 19 H -0.041895 20 H -0.041895 21 H -0.027092 22 H -0.021292 23 H -0.021297 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.639395 2 C 0.353906 3 C 0.353900 8 O -0.678488 9 O -0.678509 10 C -0.097259 11 C -0.097295 12 C 0.096434 13 C 0.005752 14 C 0.005753 15 C 0.096412 Electronic spatial extent (au): = 1462.8786 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= -66.0614 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= 2.5921 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5891 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= 2.5921 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3328 YYY= -0.0006 ZZZ= -4.5894 XYY= -4.5858 XXY= 0.0006 XXZ= 2.3230 XZZ= 4.2930 YZZ= 0.0001 YYZ= -4.6297 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3517 YYYY= -454.0212 ZZZZ= -400.8069 XXXY= 0.0007 XXXZ= 25.2440 YYYX= -0.0009 YYYZ= 0.0006 ZZZX= -1.4212 ZZZY= -0.0010 XXYY= -270.3071 XXZZ= -230.4599 YYZZ= -137.0169 XXYZ= 0.0010 YYXZ= 2.4752 ZZXY= -0.0003 N-N= 6.505332728723D+02 E-N=-2.466035082272D+03 KE= 4.958567151200D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026210 2 O -19.176831 29.026292 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186435 15.890011 7 O -10.186413 15.884503 8 O -10.180368 15.882764 9 O -10.180192 15.889178 10 O -10.169364 15.876087 11 O -10.168861 15.885790 12 O -1.107168 2.296510 13 O -1.013195 2.785727 14 O -0.829083 1.400528 15 O -0.765909 1.721687 16 O -0.733695 1.473752 17 O -0.728677 1.513929 18 O -0.643758 1.895231 19 O -0.614529 1.756555 20 O -0.603988 1.457188 21 O -0.584675 1.408521 22 O -0.532373 1.336091 23 O -0.511537 1.178828 24 O -0.494177 0.996022 25 O -0.470195 1.352494 26 O -0.446713 1.573910 27 O -0.443552 1.142816 28 O -0.441049 1.573951 29 O -0.405579 1.357444 30 O -0.397902 1.212977 31 O -0.389634 1.719169 32 O -0.384146 1.292284 33 O -0.373287 1.574971 34 O -0.355257 2.366826 35 O -0.348816 1.413649 36 O -0.328580 1.796870 37 O -0.319424 1.470120 38 O -0.317078 1.391308 39 O -0.286258 1.368467 40 O -0.198005 1.279522 41 O -0.185597 1.798742 42 V -0.006986 1.479531 43 V 0.010187 1.673707 44 V 0.083785 0.940041 45 V 0.112324 0.984468 46 V 0.119132 1.770427 47 V 0.122471 1.842659 48 V 0.123159 1.000001 49 V 0.135170 1.073443 50 V 0.144245 1.535429 51 V 0.145258 1.041207 52 V 0.163940 1.653328 53 V 0.171443 1.388436 54 V 0.177647 1.367767 55 V 0.192699 1.270979 56 V 0.197768 2.353281 57 V 0.203002 1.219671 58 V 0.228873 1.314562 59 V 0.236119 1.143560 60 V 0.242718 1.412543 61 V 0.249117 1.439819 62 V 0.304390 1.683469 63 V 0.313626 1.479595 64 V 0.326618 1.752252 65 V 0.370134 2.525681 66 V 0.432160 1.929593 67 V 0.473980 1.814286 68 V 0.477972 1.842653 69 V 0.491399 1.616010 70 V 0.508303 2.036349 71 V 0.523168 2.095552 72 V 0.546530 2.522633 73 V 0.547873 1.755770 74 V 0.548669 2.108134 75 V 0.568905 2.371524 76 V 0.579346 2.171893 77 V 0.607436 2.323832 78 V 0.613355 1.950981 79 V 0.618227 1.942446 80 V 0.636306 2.358900 81 V 0.663090 2.521669 82 V 0.678634 2.532035 83 V 0.712831 2.399505 84 V 0.722928 2.418494 85 V 0.740943 2.512541 86 V 0.751901 2.579589 87 V 0.775360 2.174460 88 V 0.795751 2.393718 89 V 0.798774 2.614826 90 V 0.810699 2.533141 91 V 0.828475 2.500810 92 V 0.842093 2.285720 93 V 0.854433 2.766062 94 V 0.864506 2.706417 95 V 0.880608 2.597114 96 V 0.884453 2.489123 97 V 0.885198 2.710989 98 V 0.887089 2.868326 99 V 0.898055 2.577256 100 V 0.913842 2.700575 101 V 0.937168 2.656017 102 V 0.940300 2.589389 103 V 0.951232 2.714955 104 V 1.007937 2.256273 105 V 1.014393 2.336155 106 V 1.022958 2.836231 107 V 1.027241 2.465086 108 V 1.092085 3.076113 109 V 1.099202 2.654245 110 V 1.114145 2.823453 111 V 1.149210 2.616001 112 V 1.151858 2.999952 113 V 1.189450 2.470874 114 V 1.204051 2.548123 115 V 1.251270 2.394753 116 V 1.264397 2.522642 117 V 1.367269 2.620169 118 V 1.370446 2.851784 119 V 1.398335 2.557570 120 V 1.427071 2.655293 121 V 1.432161 2.569736 122 V 1.438594 2.643728 123 V 1.475739 2.604530 124 V 1.492044 2.727387 125 V 1.526425 2.731797 126 V 1.585287 2.729114 127 V 1.639984 2.848150 128 V 1.661087 2.867823 129 V 1.720438 2.847477 130 V 1.723417 2.956295 131 V 1.758455 2.890046 132 V 1.770893 3.084048 133 V 1.794191 3.089685 134 V 1.860011 3.080348 135 V 1.877776 3.223074 136 V 1.885339 3.369060 137 V 1.908419 3.243906 138 V 1.935614 3.247700 139 V 1.958247 3.419523 140 V 1.976517 3.549595 141 V 1.978374 3.699591 142 V 1.981019 3.551388 143 V 2.000539 3.502498 144 V 2.019370 3.666348 145 V 2.041587 3.521345 146 V 2.088895 3.490917 147 V 2.120237 3.689745 148 V 2.140821 3.517871 149 V 2.160219 3.640666 150 V 2.230110 3.505954 151 V 2.254876 3.549627 152 V 2.262030 3.557643 153 V 2.279886 3.600173 154 V 2.291939 3.680092 155 V 2.309601 3.817610 156 V 2.318544 3.601897 157 V 2.371179 3.779162 158 V 2.401509 3.844971 159 V 2.434365 3.875120 160 V 2.448090 3.771398 161 V 2.451439 3.854179 162 V 2.484077 3.927508 163 V 2.522264 3.909286 164 V 2.545384 4.007310 165 V 2.598901 4.362546 166 V 2.627403 4.427861 167 V 2.645180 4.262195 168 V 2.675689 4.223218 169 V 2.692960 4.304454 170 V 2.694418 4.369070 171 V 2.736158 4.291619 172 V 2.765929 4.303057 173 V 2.803891 4.577634 174 V 2.866862 4.485892 175 V 2.879941 4.651903 176 V 2.944566 4.768116 177 V 3.105769 4.916563 178 V 3.131191 4.838740 179 V 4.006235 10.862509 180 V 4.105769 10.794562 181 V 4.127666 10.147709 182 V 4.252018 10.394672 183 V 4.268091 10.250152 184 V 4.362064 10.479357 185 V 4.370178 10.258841 186 V 4.448574 10.340555 187 V 4.489349 10.367748 188 V 4.649656 10.705344 189 V 4.874519 11.552602 Total kinetic energy from orbitals= 4.958567151200D+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 -0.001 127.240 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 --- -528.8224 -6.6001 -0.0010 -0.0009 -0.0009 1.2813 Low frequencies --- 12.4819 98.5222 123.2634 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6055092 5.1133901 9.0115124 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 98.5175 123.2599 Red. masses -- 6.9480 4.2689 2.4721 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4123 0.0098 10.1019 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 0.00 0.18 0.00 -0.18 0.00 0.15 2 6 0.28 -0.10 -0.20 -0.05 -0.06 -0.06 0.00 0.00 -0.02 3 6 0.28 0.10 -0.20 0.05 -0.06 0.06 0.00 0.00 -0.02 4 1 0.04 0.00 0.01 0.00 0.30 0.00 -0.67 0.00 0.06 5 1 -0.23 0.15 0.19 -0.07 -0.18 -0.15 -0.04 0.00 -0.01 6 1 -0.23 -0.15 0.19 0.07 -0.18 0.15 -0.04 0.00 -0.01 7 1 0.04 0.00 0.01 0.00 0.18 0.00 -0.11 0.00 0.63 8 8 0.03 -0.02 0.03 0.03 0.08 0.15 0.09 0.01 -0.13 9 8 0.03 0.02 0.03 -0.03 0.08 -0.15 0.09 -0.01 -0.13 10 6 -0.01 0.06 0.03 0.08 0.09 0.02 0.02 0.00 0.02 11 6 -0.01 -0.06 0.03 -0.08 0.09 -0.02 0.02 0.00 0.02 12 6 -0.33 -0.08 0.14 -0.19 -0.06 -0.01 0.01 0.00 0.03 13 6 0.00 0.00 -0.02 -0.07 -0.15 -0.02 -0.03 0.00 0.04 14 6 0.00 0.00 -0.02 0.07 -0.15 0.02 -0.03 0.00 0.04 15 6 -0.33 0.08 0.14 0.19 -0.06 0.01 0.01 0.00 0.03 16 1 0.16 -0.01 -0.14 0.14 0.17 0.03 0.03 0.00 0.01 17 1 0.16 0.01 -0.14 -0.14 0.17 -0.03 0.03 0.00 0.01 18 1 -0.16 -0.06 0.05 -0.31 -0.06 -0.07 0.02 0.00 0.03 19 1 0.11 0.02 0.10 -0.07 -0.10 0.02 -0.06 0.01 0.02 20 1 0.11 -0.02 0.10 0.07 -0.10 -0.02 -0.06 -0.01 0.02 21 1 -0.16 0.06 0.05 0.31 -0.06 0.07 0.02 0.00 0.03 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 -- 135.1353 173.0515 200.0833 Red. masses -- 4.5139 4.0373 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4440 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 2 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 3 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 0.01 0.02 0.00 4 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 5 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 0.03 0.01 6 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 7 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 8 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 9 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 10 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 11 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 12 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 13 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 14 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 15 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 16 1 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 17 1 0.16 0.05 -0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 18 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 19 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 20 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 21 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 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 -- 244.2550 278.3682 369.6569 Red. masses -- 6.9581 4.5426 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3914 0.2554 0.6300 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.13 0.00 0.05 0.00 0.00 -0.01 2 6 -0.12 -0.25 0.00 0.05 0.01 0.12 0.12 0.00 -0.16 3 6 0.12 -0.25 0.00 0.05 -0.01 0.12 0.12 0.00 -0.16 4 1 0.00 -0.08 0.00 0.04 0.00 0.04 0.05 0.00 0.00 5 1 -0.22 -0.31 -0.01 0.08 -0.03 0.07 0.18 0.01 -0.17 6 1 0.22 -0.31 0.01 0.08 0.03 0.07 0.18 -0.01 -0.17 7 1 0.00 0.35 0.00 0.14 0.00 0.13 -0.01 0.00 -0.07 8 8 0.31 -0.06 -0.10 0.17 0.01 -0.01 -0.03 -0.01 0.03 9 8 -0.31 -0.06 0.10 0.17 -0.01 -0.01 -0.03 0.01 0.03 10 6 -0.02 0.12 0.03 -0.25 0.00 0.08 -0.04 0.00 0.12 11 6 0.02 0.12 -0.03 -0.25 0.00 0.08 -0.04 0.00 0.12 12 6 0.06 0.10 -0.08 -0.05 0.01 -0.10 0.12 0.01 -0.04 13 6 0.04 0.08 -0.05 0.00 0.00 -0.11 -0.13 0.00 0.04 14 6 -0.04 0.08 0.05 0.00 0.00 -0.11 -0.13 0.00 0.04 15 6 -0.06 0.10 0.08 -0.05 -0.01 -0.10 0.12 -0.01 -0.04 16 1 -0.02 0.14 0.05 -0.46 0.00 0.23 -0.15 -0.02 0.18 17 1 0.02 0.14 -0.05 -0.46 0.00 0.23 -0.15 0.02 0.18 18 1 0.00 0.09 -0.06 -0.08 0.01 -0.12 0.20 0.03 -0.08 19 1 0.05 0.00 -0.07 0.02 0.01 -0.09 -0.32 0.00 -0.15 20 1 -0.05 0.00 0.07 0.02 -0.01 -0.09 -0.32 0.00 -0.15 21 1 0.00 0.09 0.06 -0.08 -0.01 -0.12 0.20 -0.03 -0.08 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 -- 507.8291 539.4783 592.9176 Red. masses -- 4.7174 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 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 -0.20 0.00 0.17 0.00 0.00 0.03 0.19 0.00 -0.18 3 6 0.20 0.00 -0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 4 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 5 1 -0.13 -0.03 0.12 -0.10 0.05 0.11 0.24 -0.04 -0.23 6 1 0.13 -0.03 -0.12 0.10 0.05 -0.11 -0.24 -0.04 0.23 7 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 8 8 -0.06 -0.03 0.06 -0.01 0.01 0.01 0.05 0.03 -0.06 9 8 0.06 -0.03 -0.06 0.01 0.01 -0.01 -0.05 0.03 0.06 10 6 -0.14 -0.04 0.20 0.21 -0.14 0.00 -0.04 -0.06 0.16 11 6 0.14 -0.04 -0.20 -0.21 -0.14 0.00 0.04 -0.06 -0.16 12 6 -0.11 -0.05 0.02 -0.02 -0.03 -0.14 -0.11 -0.03 -0.01 13 6 -0.02 0.11 -0.05 -0.03 0.15 -0.16 -0.01 0.06 -0.04 14 6 0.02 0.11 0.05 0.03 0.15 0.16 0.01 0.06 0.04 15 6 0.11 -0.05 -0.02 0.02 -0.03 0.14 0.10 -0.04 0.01 16 1 -0.31 0.03 0.37 0.45 -0.05 -0.11 -0.18 0.04 0.33 17 1 0.31 0.03 -0.37 -0.45 -0.05 0.11 0.18 0.04 -0.33 18 1 0.03 -0.03 0.06 0.01 -0.05 0.10 0.05 -0.02 0.02 19 1 0.10 0.10 0.06 -0.09 0.09 -0.25 0.17 0.03 0.11 20 1 -0.10 0.10 -0.06 0.09 0.09 0.25 -0.17 0.03 -0.11 21 1 -0.03 -0.03 -0.06 -0.01 -0.05 -0.10 -0.05 -0.02 -0.02 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 -- 595.6406 707.3942 745.7553 Red. masses -- 5.4318 1.2350 5.6446 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8943 31.5998 1.8727 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.02 0.00 0.01 0.13 0.00 0.13 2 6 0.05 0.02 -0.07 -0.01 0.02 -0.03 -0.09 -0.02 -0.09 3 6 0.05 -0.02 -0.07 -0.01 -0.02 -0.03 -0.09 0.02 -0.09 4 1 0.02 0.00 0.01 0.03 0.00 0.02 0.26 0.00 0.18 5 1 0.20 0.00 -0.14 0.26 -0.06 -0.19 0.14 0.22 0.04 6 1 0.20 0.00 -0.14 0.26 0.06 -0.19 0.14 -0.22 0.04 7 1 0.01 0.00 0.01 0.02 0.00 0.01 0.15 0.00 0.10 8 8 0.01 0.00 0.01 0.01 0.04 0.00 0.00 0.36 0.00 9 8 0.01 0.00 0.01 0.01 -0.04 0.00 0.00 -0.36 0.00 10 6 -0.14 -0.03 -0.17 0.04 -0.02 -0.04 -0.03 0.01 0.04 11 6 -0.14 0.03 -0.17 0.04 0.02 -0.04 -0.03 -0.01 0.04 12 6 -0.02 0.31 0.02 -0.01 -0.05 0.01 -0.01 -0.01 0.01 13 6 0.05 0.05 0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 14 6 0.05 -0.05 0.20 0.00 0.00 0.02 -0.02 0.01 0.00 15 6 -0.02 -0.31 0.02 -0.01 0.05 0.01 -0.01 0.01 0.01 16 1 -0.03 0.21 -0.08 -0.31 0.03 0.24 0.27 -0.07 -0.22 17 1 -0.03 -0.21 -0.08 -0.31 -0.03 0.24 0.27 0.07 -0.22 18 1 -0.04 0.30 0.09 -0.39 -0.11 0.24 0.20 0.02 -0.13 19 1 0.14 -0.11 0.20 0.01 -0.01 0.02 0.05 -0.04 0.05 20 1 0.14 0.11 0.20 0.01 0.01 0.02 0.05 0.04 0.05 21 1 -0.04 -0.30 0.09 -0.39 0.11 0.24 0.20 -0.02 -0.13 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 -- 782.8951 811.9929 834.9203 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6083 IR Inten -- 8.7264 0.0033 19.2699 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 2 6 -0.01 0.02 0.00 -0.08 0.07 -0.02 -0.08 0.06 -0.05 3 6 -0.01 -0.02 0.00 0.08 0.07 0.02 0.08 0.06 0.05 4 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 5 1 0.37 -0.21 -0.32 0.18 -0.05 -0.21 0.36 -0.21 -0.42 6 1 0.36 0.21 -0.32 -0.18 -0.05 0.21 -0.36 -0.21 0.42 7 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.08 0.00 8 8 0.01 -0.03 0.00 0.04 -0.05 0.03 0.00 -0.01 -0.01 9 8 0.01 0.03 0.00 -0.04 -0.05 -0.03 0.00 -0.01 0.01 10 6 -0.03 0.00 0.03 0.10 -0.04 -0.02 -0.06 0.01 0.00 11 6 -0.03 0.00 0.03 -0.10 -0.04 0.02 0.06 0.01 0.00 12 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 0.02 -0.02 -0.01 13 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 0.02 0.01 -0.06 14 6 -0.03 0.03 0.02 0.03 -0.02 -0.03 -0.02 0.01 0.06 15 6 -0.02 0.05 0.00 0.02 0.06 -0.01 -0.02 -0.02 0.01 16 1 0.22 -0.09 -0.21 -0.15 0.00 0.17 0.14 -0.04 -0.18 17 1 0.22 0.09 -0.21 0.15 0.00 -0.17 -0.14 -0.04 0.18 18 1 0.06 -0.03 -0.08 0.47 0.14 -0.25 -0.17 -0.05 0.10 19 1 0.15 -0.12 0.15 0.06 -0.03 0.11 -0.07 -0.02 -0.15 20 1 0.15 0.12 0.15 -0.06 -0.03 -0.11 0.07 -0.02 0.15 21 1 0.06 0.03 -0.08 -0.47 0.14 0.25 0.17 -0.05 -0.10 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 -- 840.1786 855.6453 875.8237 Red. masses -- 2.2463 1.4310 3.2617 Frc consts -- 0.9343 0.6173 1.4741 IR Inten -- 0.0201 0.2015 20.3569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 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 -0.01 0.01 0.00 0.17 0.08 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 5 1 -0.04 0.04 0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 6 1 -0.04 -0.04 0.03 0.18 0.12 -0.16 0.35 0.38 -0.20 7 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 9 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 10 6 0.05 -0.01 0.05 -0.02 -0.01 0.04 -0.04 0.02 0.03 11 6 0.05 0.01 0.05 -0.02 0.01 0.04 0.04 0.02 -0.03 12 6 0.03 0.08 0.05 -0.02 0.05 0.05 0.00 -0.04 -0.01 13 6 -0.11 0.14 -0.10 0.05 0.06 -0.08 0.02 0.01 0.01 14 6 -0.11 -0.14 -0.10 0.05 -0.06 -0.08 -0.02 0.01 -0.01 15 6 0.03 -0.08 0.05 -0.02 -0.05 0.05 0.00 -0.04 0.01 16 1 0.03 0.02 0.09 0.26 0.01 -0.14 0.13 0.01 -0.10 17 1 0.03 -0.02 0.09 0.26 -0.01 -0.14 -0.13 0.01 0.10 18 1 0.01 0.07 0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 19 1 0.21 -0.15 0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 20 1 0.21 0.15 0.06 -0.22 -0.31 -0.21 0.00 0.03 0.00 21 1 0.01 -0.07 0.24 -0.14 -0.03 0.18 0.21 -0.07 -0.09 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 -- 924.8032 948.6812 961.8722 Red. masses -- 2.2214 3.1666 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6118 48.4194 1.5861 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.32 0.00 0.01 0.00 0.01 2 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 0.03 -0.03 3 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 -0.03 -0.03 4 1 0.00 0.05 0.00 0.00 0.19 0.00 0.02 0.00 0.01 5 1 -0.01 0.10 0.11 0.39 0.20 0.06 -0.12 0.20 0.15 6 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 -0.12 -0.20 0.15 7 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 8 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 0.01 -0.02 0.01 9 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 0.01 0.02 0.01 10 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 -0.03 -0.03 0.04 11 6 0.04 -0.04 0.04 0.02 0.01 -0.04 -0.03 0.03 0.04 12 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 0.05 0.01 -0.06 13 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 -0.04 0.02 14 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 0.04 0.02 15 6 0.02 0.12 -0.09 0.00 -0.03 0.02 0.05 -0.01 -0.06 16 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 0.24 -0.10 -0.20 17 1 0.22 -0.24 0.07 -0.22 0.03 0.11 0.24 0.10 -0.20 18 1 -0.05 0.11 0.26 0.06 -0.02 -0.08 -0.50 -0.07 0.15 19 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 0.02 -0.15 -0.02 20 1 0.05 -0.20 0.21 0.00 0.05 -0.05 0.02 0.15 -0.02 21 1 0.05 0.11 -0.25 -0.06 -0.02 0.08 -0.50 0.07 0.15 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 -- 962.4939 1007.0706 1012.0954 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9713 19.6658 7.3888 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.27 0.00 0.27 0.00 0.02 0.00 2 6 -0.01 -0.01 0.01 -0.21 0.06 -0.18 -0.02 0.02 0.01 3 6 0.01 -0.01 -0.01 -0.21 -0.06 -0.18 0.02 0.02 -0.01 4 1 0.00 -0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 5 1 -0.07 -0.04 0.01 -0.15 0.24 -0.08 0.08 -0.01 -0.05 6 1 0.07 -0.04 -0.01 -0.15 -0.24 -0.08 -0.08 -0.01 0.05 7 1 0.00 -0.06 0.00 0.27 0.00 0.26 0.00 0.02 0.00 8 8 0.00 0.02 0.00 0.05 -0.17 0.02 -0.01 -0.01 0.00 9 8 0.00 0.02 0.00 0.05 0.16 0.02 0.01 -0.01 0.00 10 6 -0.03 -0.04 0.12 0.00 0.01 -0.03 0.08 -0.06 0.05 11 6 0.03 -0.04 -0.12 0.00 -0.01 -0.03 -0.08 -0.06 -0.05 12 6 -0.01 0.10 0.02 -0.02 -0.03 0.04 0.05 0.09 -0.04 13 6 -0.02 -0.04 0.06 0.01 0.02 -0.01 0.02 -0.03 0.08 14 6 0.02 -0.04 -0.06 0.01 -0.02 -0.01 -0.02 -0.03 -0.08 15 6 0.01 0.10 -0.02 -0.02 0.03 0.04 -0.05 0.09 0.04 16 1 0.51 -0.13 -0.33 -0.09 0.01 0.04 -0.15 0.02 0.27 17 1 -0.51 -0.13 0.33 -0.09 -0.01 0.04 0.15 0.02 -0.27 18 1 0.13 0.11 0.01 0.23 0.00 -0.02 -0.49 0.00 0.33 19 1 0.06 -0.08 0.12 -0.04 0.12 0.00 0.01 -0.05 0.06 20 1 -0.06 -0.08 -0.12 -0.04 -0.12 0.00 -0.01 -0.05 -0.06 21 1 -0.13 0.11 -0.01 0.23 0.00 -0.02 0.49 0.00 -0.34 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 -- 1022.2372 1053.6318 1071.1432 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1889 5.9468 96.9598 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 -0.13 2 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 3 6 -0.01 0.02 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 4 1 0.01 0.00 0.02 0.00 -0.05 0.00 -0.09 0.00 -0.11 5 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 0.29 0.50 0.16 6 1 0.01 0.13 -0.09 0.06 0.00 0.03 0.29 -0.50 0.16 7 1 0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 -0.11 8 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.08 0.00 0.06 9 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.08 0.00 0.06 10 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 0.01 -0.03 0.00 11 6 0.11 0.11 0.07 0.03 0.02 0.06 0.01 0.03 0.00 12 6 -0.05 0.13 0.02 0.07 -0.04 -0.05 -0.03 0.00 0.04 13 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 14 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 15 6 -0.05 -0.13 0.02 -0.07 -0.04 0.05 -0.03 0.00 0.04 16 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 17 1 -0.03 0.07 0.21 0.00 0.01 0.08 -0.05 0.08 0.01 18 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 19 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 0.12 0.05 20 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 -0.12 0.05 21 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 0.14 -0.03 -0.08 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 -- 1095.3059 1111.4549 1158.1914 Red. masses -- 3.1549 1.7231 1.4830 Frc consts -- 2.2300 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 0.00 -0.12 0.00 -0.01 0.00 -0.01 -0.12 0.00 0.14 2 6 0.13 0.00 0.21 -0.01 0.01 0.00 0.02 0.01 0.01 3 6 -0.13 0.00 -0.21 -0.01 -0.01 0.00 0.02 -0.01 0.01 4 1 0.00 0.19 0.00 -0.01 0.00 -0.01 0.61 0.00 0.29 5 1 0.58 -0.12 -0.04 0.03 0.03 0.00 0.02 0.01 0.01 6 1 -0.58 -0.12 0.04 0.03 -0.03 0.00 0.02 -0.01 0.01 7 1 0.00 0.16 0.00 -0.01 0.00 -0.01 -0.27 0.00 -0.65 8 8 0.10 0.04 0.10 0.01 0.00 0.00 0.02 -0.01 -0.05 9 8 -0.10 0.04 -0.10 0.01 0.00 0.00 0.02 0.01 -0.05 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 0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 12 6 0.02 -0.01 -0.02 0.04 0.00 0.06 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 0.04 0.00 -0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 15 6 -0.02 -0.01 0.02 0.04 0.00 0.06 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 -0.01 0.01 0.02 0.13 -0.47 0.10 -0.01 0.02 -0.01 18 1 -0.04 -0.03 0.01 0.10 -0.03 0.31 0.02 0.00 0.02 19 1 0.05 -0.01 0.08 -0.03 -0.24 -0.11 0.01 0.03 0.02 20 1 -0.05 -0.01 -0.08 -0.03 0.24 -0.11 0.01 -0.03 0.02 21 1 0.04 -0.03 -0.01 0.10 0.03 0.31 0.02 0.00 0.02 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 -- 1184.5439 1184.7829 1206.1957 Red. masses -- 1.1409 1.1724 1.8404 Frc consts -- 0.9432 0.9696 1.5776 IR Inten -- 47.0143 0.0017 208.2484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 0.00 0.00 0.00 0.09 0.00 0.06 2 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.06 0.05 0.05 3 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.06 -0.05 0.05 4 1 0.05 0.00 0.01 0.00 -0.02 0.00 -0.03 0.00 0.03 5 1 0.00 -0.03 -0.05 0.00 0.00 -0.01 0.31 0.31 0.18 6 1 0.00 0.03 -0.05 0.00 0.00 0.01 0.31 -0.31 0.18 7 1 -0.04 0.00 -0.06 0.00 0.02 0.00 0.09 0.00 0.09 8 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 9 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 10 6 0.01 0.02 0.01 0.02 0.03 0.02 0.00 0.01 0.00 11 6 0.01 -0.02 0.01 -0.02 0.03 -0.02 0.00 -0.01 0.00 12 6 -0.02 0.00 -0.01 0.04 -0.04 0.05 0.01 -0.01 0.00 13 6 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 14 6 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 15 6 -0.02 0.00 -0.01 -0.04 -0.04 -0.05 0.01 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 0.17 -0.38 0.15 -0.16 0.36 -0.15 0.10 -0.23 0.09 18 1 -0.18 0.02 -0.37 0.29 -0.05 0.46 -0.10 0.00 -0.18 19 1 -0.02 -0.03 -0.05 -0.01 -0.10 -0.05 0.07 0.27 0.20 20 1 -0.02 0.03 -0.05 0.01 -0.10 0.05 0.07 -0.27 0.20 21 1 -0.18 -0.02 -0.37 -0.29 -0.05 -0.46 -0.10 0.00 -0.18 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 -- 1208.1151 1236.3028 1298.8963 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0164 22.2967 3.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.01 0.01 0.01 3 6 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 4 1 0.00 0.70 0.00 -0.02 0.00 -0.02 0.00 0.03 0.00 5 1 0.02 0.03 0.02 -0.21 -0.15 -0.07 -0.03 -0.05 -0.02 6 1 -0.02 0.03 -0.02 -0.21 0.15 -0.07 0.03 -0.05 0.02 7 1 0.00 -0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 8 8 0.02 -0.01 -0.02 0.03 0.01 0.03 0.00 0.00 0.00 9 8 -0.02 -0.01 0.02 0.03 -0.01 0.03 0.00 0.00 0.00 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 0.00 -0.01 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.04 -0.01 -0.02 0.02 0.00 -0.01 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 0.00 0.00 -0.05 -0.01 0.02 15 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.02 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 0.00 0.01 0.00 0.05 -0.14 0.05 -0.02 0.02 0.00 18 1 0.01 0.00 0.01 -0.10 -0.02 -0.03 0.01 -0.01 0.04 19 1 0.00 -0.01 0.00 0.10 0.41 0.33 0.04 0.51 0.21 20 1 0.00 -0.01 0.00 0.10 -0.41 0.33 -0.04 0.51 -0.21 21 1 -0.01 0.00 -0.01 -0.10 0.02 -0.03 -0.01 -0.01 -0.04 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 -- 1307.2812 1318.7105 1371.3558 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 0.00 -0.01 0.00 0.00 0.00 0.00 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 0.06 -0.06 0.05 -0.02 0.03 0.01 0.00 0.00 0.00 4 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 5 1 0.38 0.46 0.23 0.16 0.08 0.04 0.00 0.00 0.00 6 1 -0.38 0.46 -0.23 0.16 -0.08 0.04 0.00 0.00 0.00 7 1 0.00 -0.25 0.00 -0.01 0.00 -0.03 0.00 -0.03 0.00 8 8 0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 -0.01 0.03 -0.03 0.00 0.01 0.00 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 -0.05 0.05 0.02 -0.04 0.02 12 6 0.00 0.00 0.00 -0.05 -0.02 -0.10 0.02 -0.01 0.03 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 0.01 0.01 -0.12 0.08 -0.02 0.08 -0.06 15 6 0.00 0.00 0.00 -0.05 0.02 -0.10 -0.02 -0.01 -0.03 16 1 0.01 0.01 0.00 0.09 0.14 0.09 0.11 0.24 0.09 17 1 -0.01 0.01 0.00 0.09 -0.14 0.09 -0.11 0.24 -0.09 18 1 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.17 -0.01 -0.28 19 1 0.01 0.05 0.03 -0.07 -0.23 -0.17 -0.08 -0.24 -0.18 20 1 -0.01 0.05 -0.03 -0.07 0.23 -0.17 0.08 -0.24 0.18 21 1 0.00 0.00 0.00 0.02 0.02 -0.02 0.17 -0.01 0.28 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 -- 1403.4388 1453.8218 1464.5507 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7746 81.0515 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 -0.12 0.00 2 6 0.00 0.00 0.00 0.07 0.21 0.01 -0.04 -0.03 -0.03 3 6 0.00 0.00 0.00 0.07 -0.21 0.01 0.04 -0.03 0.03 4 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 0.70 0.00 5 1 -0.01 0.00 0.01 -0.39 -0.15 -0.17 0.10 0.14 0.05 6 1 0.01 0.00 -0.01 -0.39 0.15 -0.17 -0.10 0.14 -0.05 7 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 0.64 0.00 8 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 -0.03 9 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 0.03 10 6 -0.01 -0.06 0.00 -0.03 -0.06 -0.03 0.00 0.00 0.00 11 6 0.01 -0.06 0.00 -0.03 0.06 -0.03 0.00 0.00 0.00 12 6 0.04 0.04 0.09 0.02 -0.05 0.08 0.00 0.00 0.00 13 6 -0.03 -0.05 -0.09 0.01 0.07 0.00 0.00 0.01 0.00 14 6 0.03 -0.05 0.09 0.01 -0.07 0.00 0.00 0.01 0.00 15 6 -0.04 0.04 -0.09 0.02 0.05 0.08 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 -0.20 0.39 -0.16 0.05 -0.07 0.00 0.00 -0.01 0.01 18 1 -0.21 0.05 -0.30 -0.04 -0.03 -0.27 0.01 0.00 0.00 19 1 0.07 0.16 0.11 -0.02 -0.24 -0.17 0.02 -0.02 0.01 20 1 -0.07 0.16 -0.11 -0.02 0.24 -0.17 -0.02 -0.02 -0.01 21 1 0.21 0.05 0.30 -0.04 0.03 -0.27 -0.01 0.00 0.00 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 -- 1482.8114 1521.1443 1540.2816 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4762 1.5017 1.8110 IR Inten -- 17.0294 1.3327 6.2114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 3 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 4 1 0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.02 5 1 0.11 0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 0.05 6 1 0.11 -0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 0.05 7 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 -0.08 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 9 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 6 -0.02 0.11 -0.03 0.02 0.01 0.02 -0.02 -0.06 -0.02 11 6 -0.02 -0.11 -0.03 -0.02 0.01 -0.02 -0.02 0.06 -0.02 12 6 0.09 0.00 0.12 0.01 -0.01 0.01 0.02 -0.02 0.02 13 6 -0.01 0.03 -0.01 -0.01 0.04 -0.04 -0.01 0.04 -0.05 14 6 -0.01 -0.03 -0.01 0.01 0.04 0.04 -0.01 -0.04 -0.05 15 6 0.09 0.00 0.12 -0.01 -0.01 -0.01 0.02 0.02 0.02 16 1 -0.20 -0.23 -0.18 -0.02 -0.06 -0.01 0.03 0.05 0.02 17 1 -0.20 0.23 -0.18 0.02 -0.06 0.01 0.03 -0.05 0.02 18 1 -0.30 0.00 -0.41 -0.02 -0.01 -0.02 0.00 -0.02 -0.03 19 1 -0.06 -0.05 -0.10 0.36 -0.25 0.21 0.35 -0.26 0.18 20 1 -0.06 0.05 -0.10 -0.36 -0.25 -0.21 0.35 0.26 0.18 21 1 -0.30 0.00 -0.41 0.02 -0.01 0.02 0.00 0.02 -0.03 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 -- 1559.5849 1583.0521 1601.7095 Red. masses -- 2.9910 1.0960 3.6474 Frc consts -- 4.2864 1.6183 5.5132 IR Inten -- 8.0782 7.1272 1.9660 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.06 0.00 -0.06 0.00 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 0.00 -0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 4 1 -0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 5 1 -0.09 -0.06 -0.14 0.00 0.00 0.01 0.02 0.00 -0.01 6 1 -0.09 0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 0.01 7 1 0.00 0.00 -0.04 0.09 0.00 0.68 0.00 0.00 0.00 8 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 6 0.07 0.22 0.05 0.00 0.00 0.00 0.16 0.12 0.16 11 6 0.07 -0.22 0.05 0.00 0.00 0.00 -0.16 0.12 -0.16 12 6 -0.05 0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 0.17 13 6 -0.01 -0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 14 6 -0.01 0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 0.03 15 6 -0.05 -0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 16 1 -0.15 -0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 -0.04 17 1 -0.15 0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 0.04 18 1 -0.06 0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 19 1 0.28 -0.08 0.22 0.04 -0.03 0.03 -0.11 0.06 -0.09 20 1 0.28 0.08 0.22 0.04 0.03 0.03 0.11 0.07 0.09 21 1 -0.06 -0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 0.25 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 -- 3017.4195 3020.9105 3036.3425 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5765 106.7019 72.4721 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 -0.06 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 -0.19 0.00 0.82 0.01 0.00 -0.05 5 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.52 0.00 -0.11 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 14 6 -0.03 0.02 0.04 0.00 0.00 0.00 -0.02 0.02 0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 19 1 -0.46 -0.22 0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 20 1 0.46 -0.22 -0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 21 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 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 -- 3061.1919 3069.1175 3087.3870 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.4833 7.6577 35.9230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.06 0.00 0.00 0.00 -0.01 0.00 0.01 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 0.09 0.00 -0.50 0.00 0.00 0.00 0.02 0.00 -0.09 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.84 0.00 -0.15 0.00 0.00 0.00 0.05 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 0.00 0.00 0.00 0.00 0.00 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 0.06 0.02 0.01 0.06 0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 19 1 0.00 0.00 0.00 0.07 0.04 -0.08 -0.12 -0.07 0.14 20 1 0.00 0.00 0.00 -0.07 0.04 0.08 -0.12 0.07 0.14 21 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 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 -- 3153.4883 3159.2493 3171.8829 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9213 5.7966 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 -0.02 -0.02 -0.03 0.01 0.01 0.02 0.02 0.02 0.03 12 6 -0.01 0.04 0.00 0.01 -0.05 0.00 -0.01 0.04 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.04 0.00 0.01 0.05 0.00 0.01 0.04 0.00 16 1 -0.25 0.25 -0.35 -0.15 0.15 -0.21 0.25 -0.25 0.36 17 1 0.25 0.25 0.35 -0.15 -0.15 -0.21 -0.25 -0.25 -0.36 18 1 0.05 -0.50 -0.04 -0.07 0.63 0.06 0.05 -0.49 -0.04 19 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 20 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 21 1 -0.05 -0.50 0.04 -0.07 -0.63 0.06 -0.05 -0.49 0.04 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 3290.9010 3307.6399 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7694 0.0858 1.5884 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 -0.02 0.04 -0.05 -0.02 0.04 -0.05 3 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.18 -0.43 0.53 0.18 -0.43 0.53 6 1 0.00 0.00 0.00 -0.18 -0.43 -0.53 0.18 0.43 0.53 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.03 0.00 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 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.30 0.02 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 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 -0.30 0.02 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 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 -- 944.856391782.036211902.37231 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 509188.7 (Joules/Mol) 121.69901 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.74 177.34 194.43 248.98 287.87 (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 1735.44 1738.21 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 4404.37 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= 0.159505 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= -500.329164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.078 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 0.429690D-73 -73.366844 -168.933402 Total V=0 0.690308D+16 15.839043 36.470744 Vib (Bot) 0.909790D-87 -87.041059 -200.419445 Vib (Bot) 1 0.208375D+01 0.318846 0.734171 Vib (Bot) 2 0.165667D+01 0.219237 0.504811 Vib (Bot) 3 0.150662D+01 0.178005 0.409871 Vib (Bot) 4 0.116337D+01 0.065720 0.151325 Vib (Bot) 5 0.996530D+00 -0.001510 -0.003476 Vib (Bot) 6 0.801203D+00 -0.096257 -0.221641 Vib (Bot) 7 0.691268D+00 -0.160354 -0.369228 Vib (Bot) 8 0.492624D+00 -0.307485 -0.708010 Vib (Bot) 9 0.321383D+00 -0.492977 -1.135122 Vib (Bot) 10 0.293827D+00 -0.531909 -1.224765 Vib (Bot) 11 0.253672D+00 -0.595728 -1.371715 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.146160D+03 2.164828 4.984701 Vib (V=0) 1 0.264290D+01 0.422081 0.971878 Vib (V=0) 2 0.223048D+01 0.348399 0.802217 Vib (V=0) 3 0.208742D+01 0.319611 0.735931 Vib (V=0) 4 0.176627D+01 0.247057 0.568870 Vib (V=0) 5 0.161493D+01 0.208154 0.479292 Vib (V=0) 6 0.144442D+01 0.159693 0.367707 Vib (V=0) 7 0.135314D+01 0.131343 0.302429 Vib (V=0) 8 0.120191D+01 0.079872 0.183912 Vib (V=0) 9 0.109438D+01 0.039168 0.090188 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 0.640671D+06 5.806635 13.370272 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002053 0.000000123 -0.000000229 2 6 -0.000000879 0.000001917 -0.000001091 3 6 -0.000004446 -0.000001716 -0.000000624 4 1 -0.000001314 0.000000164 -0.000001627 5 1 -0.000001083 0.000000014 0.000000714 6 1 -0.000000825 -0.000000311 0.000000011 7 1 -0.000000374 0.000000267 -0.000000202 8 8 0.000002150 -0.000001958 0.000000204 9 8 0.000001217 0.000002104 0.000000248 10 6 0.000001551 0.000001346 0.000002896 11 6 -0.000001063 -0.000000503 0.000001232 12 6 0.000001161 0.000000949 -0.000000189 13 6 -0.000000001 -0.000000011 0.000002126 14 6 -0.000000071 0.000000704 0.000000381 15 6 -0.000001142 -0.000003006 -0.000000454 16 1 0.000000847 -0.000000163 -0.000000692 17 1 0.000000669 0.000000228 -0.000000454 18 1 -0.000000367 0.000000022 -0.000001451 19 1 0.000000324 -0.000000377 0.000000836 20 1 -0.000000294 0.000000467 0.000000417 21 1 0.000000572 -0.000000195 -0.000001752 22 1 0.000000761 0.000001028 0.000000808 23 1 0.000000555 -0.000001092 -0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004446 RMS 0.000001217 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002840 RMS 0.000000594 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 0.12445 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: R11 R8 D16 D14 D35 1 -0.56539 -0.56536 0.16959 -0.16959 -0.14496 D23 D19 D15 R5 D61 1 0.14495 0.11838 -0.11837 0.11436 0.11054 Angle between quadratic step and forces= 75.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006513 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 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R2 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R3 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R4 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R5 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R6 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R7 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R8 4.37596 0.00000 0.00000 -0.00006 -0.00006 4.37590 R9 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R10 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R11 4.37580 0.00000 0.00000 0.00009 0.00009 4.37589 R12 4.44147 0.00000 0.00000 -0.00031 -0.00031 4.44116 R13 4.44162 0.00000 0.00000 -0.00046 -0.00046 4.44116 R14 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R15 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R18 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R19 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R20 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R21 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R22 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R23 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R24 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R25 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R26 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R27 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 A1 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A2 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A3 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A4 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A5 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A6 1.87432 0.00000 0.00000 -0.00001 -0.00001 1.87432 A7 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A8 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A9 1.86429 0.00000 0.00000 0.00001 0.00001 1.86429 A10 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A11 1.54416 0.00000 0.00000 -0.00003 -0.00003 1.54413 A12 1.86553 0.00000 0.00000 0.00004 0.00004 1.86557 A13 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A14 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A15 1.86430 0.00000 0.00000 -0.00001 -0.00001 1.86429 A16 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A17 1.54418 0.00000 0.00000 -0.00004 -0.00004 1.54414 A18 1.86552 0.00000 0.00000 0.00005 0.00005 1.86557 A19 1.82376 0.00000 0.00000 0.00023 0.00023 1.82398 A20 1.82382 0.00000 0.00000 0.00016 0.00016 1.82398 A21 1.05542 0.00000 0.00000 0.00011 0.00011 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 2.06742 0.00000 0.00000 0.00000 0.00000 2.06741 A25 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A26 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A27 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A28 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A29 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A30 1.72737 0.00000 0.00000 -0.00004 -0.00004 1.72734 A31 1.63579 0.00000 0.00000 -0.00001 -0.00001 1.63579 A32 1.73925 0.00000 0.00000 -0.00001 -0.00001 1.73924 A33 2.09876 0.00000 0.00000 0.00002 0.00002 2.09878 A34 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A35 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A36 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A37 1.87945 0.00000 0.00000 0.00001 0.00001 1.87947 A38 1.91101 0.00000 0.00000 -0.00002 -0.00002 1.91100 A39 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A40 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A41 1.84428 0.00000 0.00000 0.00000 0.00000 1.84427 A42 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A43 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A44 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A45 1.87948 0.00000 0.00000 -0.00001 -0.00001 1.87947 A46 1.91099 0.00000 0.00000 0.00001 0.00001 1.91100 A47 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A48 1.72735 0.00000 0.00000 -0.00001 -0.00001 1.72734 A49 1.63572 0.00000 0.00000 0.00006 0.00006 1.63578 A50 1.73929 0.00000 0.00000 -0.00005 -0.00005 1.73924 A51 2.09878 0.00000 0.00000 -0.00001 -0.00001 2.09878 A52 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A53 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A54 2.15580 0.00000 0.00000 -0.00012 -0.00012 2.15568 A55 2.15572 0.00000 0.00000 -0.00004 -0.00004 2.15568 D1 2.59461 0.00000 0.00000 -0.00009 -0.00009 2.59452 D2 -2.59462 0.00000 0.00000 0.00010 0.00010 -2.59452 D3 -1.57638 0.00000 0.00000 -0.00008 -0.00008 -1.57646 D4 -0.48242 0.00000 0.00000 0.00010 0.00010 -0.48232 D5 0.48241 0.00000 0.00000 -0.00009 -0.00009 0.48232 D6 1.57637 0.00000 0.00000 0.00009 0.00009 1.57646 D7 1.92746 0.00000 0.00000 -0.00026 -0.00026 1.92720 D8 -2.24067 0.00000 0.00000 -0.00025 -0.00025 -2.24092 D9 -0.15814 0.00000 0.00000 -0.00025 -0.00025 -0.15839 D10 -1.92747 0.00000 0.00000 0.00027 0.00027 -1.92720 D11 2.24066 0.00000 0.00000 0.00025 0.00025 2.24092 D12 0.15814 0.00000 0.00000 0.00025 0.00025 0.15839 D13 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D14 2.50766 0.00000 0.00000 -0.00001 -0.00001 2.50765 D15 -1.76582 0.00000 0.00000 0.00004 0.00004 -1.76578 D16 -2.50765 0.00000 0.00000 0.00000 0.00000 -2.50764 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 2.00970 0.00000 0.00000 0.00006 0.00006 2.00976 D19 1.76583 0.00000 0.00000 -0.00005 -0.00005 1.76578 D20 -2.00971 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D22 -0.09876 0.00000 0.00000 -0.00016 -0.00016 -0.09893 D23 -2.69565 0.00000 0.00000 -0.00015 -0.00015 -2.69580 D24 1.91014 0.00000 0.00000 -0.00013 -0.00013 1.91001 D25 -0.98649 0.00000 0.00000 -0.00003 -0.00003 -0.98652 D26 1.13277 0.00000 0.00000 -0.00002 -0.00002 1.13274 D27 -3.11375 0.00000 0.00000 -0.00001 -0.00001 -3.11376 D28 1.25625 0.00000 0.00000 -0.00004 -0.00004 1.25622 D29 -2.90768 0.00000 0.00000 -0.00003 -0.00003 -2.90771 D30 -0.87101 0.00000 0.00000 -0.00001 -0.00001 -0.87103 D31 -3.02075 0.00000 0.00000 -0.00005 -0.00005 -3.02080 D32 -0.90150 0.00000 0.00000 -0.00005 -0.00005 -0.90154 D33 1.13517 0.00000 0.00000 -0.00003 -0.00003 1.13514 D34 0.09877 0.00000 0.00000 0.00015 0.00015 0.09893 D35 2.69563 0.00000 0.00000 0.00016 0.00016 2.69580 D36 -1.91014 0.00000 0.00000 0.00014 0.00014 -1.91001 D37 0.98652 0.00000 0.00000 0.00000 0.00000 0.98652 D38 -1.13273 0.00000 0.00000 -0.00001 -0.00001 -1.13274 D39 3.11378 0.00000 0.00000 -0.00002 -0.00002 3.11376 D40 -1.25621 0.00000 0.00000 0.00000 0.00000 -1.25621 D41 2.90772 0.00000 0.00000 -0.00001 -0.00001 2.90771 D42 0.87105 0.00000 0.00000 -0.00002 -0.00002 0.87103 D43 3.02079 0.00000 0.00000 0.00001 0.00001 3.02080 D44 0.90154 0.00000 0.00000 0.00000 0.00000 0.90154 D45 -1.13513 0.00000 0.00000 -0.00001 -0.00001 -1.13514 D46 1.26775 0.00000 0.00000 0.00002 0.00002 1.26777 D47 -0.45436 0.00000 0.00000 -0.00007 -0.00007 -0.45443 D48 -1.26757 0.00000 0.00000 -0.00020 -0.00020 -1.26777 D49 0.45443 0.00000 0.00000 0.00000 0.00000 0.45443 D50 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D51 -2.90006 0.00000 0.00000 0.00004 0.00004 -2.90002 D52 2.90008 0.00000 0.00000 -0.00006 -0.00006 2.90002 D53 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D54 1.13878 0.00000 0.00000 0.00005 0.00005 1.13883 D55 -0.60091 0.00000 0.00000 -0.00002 -0.00002 -0.60093 D56 2.99632 0.00000 0.00000 -0.00003 -0.00003 2.99630 D57 -1.76003 0.00000 0.00000 0.00010 0.00010 -1.75993 D58 2.78346 0.00000 0.00000 0.00004 0.00004 2.78350 D59 0.09751 0.00000 0.00000 0.00003 0.00003 0.09754 D60 -1.13884 0.00000 0.00000 0.00001 0.00001 -1.13883 D61 0.60094 0.00000 0.00000 -0.00002 -0.00002 0.60093 D62 -2.99634 0.00000 0.00000 0.00004 0.00004 -2.99630 D63 1.75997 0.00000 0.00000 -0.00004 -0.00004 1.75993 D64 -2.78343 0.00000 0.00000 -0.00006 -0.00006 -2.78350 D65 -0.09753 0.00000 0.00000 0.00000 0.00000 -0.09754 D66 1.22215 0.00000 0.00000 0.00004 0.00004 1.22219 D67 -2.95586 0.00000 0.00000 0.00004 0.00004 -2.95582 D68 -0.95867 0.00000 0.00000 0.00003 0.00003 -0.95864 D69 -0.56929 0.00000 0.00000 0.00008 0.00008 -0.56921 D70 1.53589 0.00000 0.00000 0.00008 0.00008 1.53597 D71 -2.75011 0.00000 0.00000 0.00008 0.00008 -2.75004 D72 3.01198 0.00000 0.00000 0.00002 0.00002 3.01200 D73 -1.16603 0.00000 0.00000 0.00003 0.00003 -1.16600 D74 0.83115 0.00000 0.00000 0.00002 0.00002 0.83118 D75 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D76 2.08930 0.00000 0.00000 -0.00012 -0.00012 2.08918 D77 -2.15987 0.00000 0.00000 -0.00012 -0.00012 -2.15999 D78 -2.08907 0.00000 0.00000 -0.00011 -0.00011 -2.08918 D79 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D80 2.03414 0.00000 0.00000 -0.00013 -0.00013 2.03401 D81 2.16011 0.00000 0.00000 -0.00011 -0.00011 2.15999 D82 -2.03388 0.00000 0.00000 -0.00013 -0.00013 -2.03401 D83 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D84 1.77118 0.00000 0.00000 0.00006 0.00006 1.77124 D85 -0.42039 0.00000 0.00000 0.00007 0.00007 -0.42032 D86 -2.49230 0.00000 0.00000 0.00006 0.00006 -2.49224 D87 -1.22224 0.00000 0.00000 0.00006 0.00006 -1.22219 D88 0.56913 0.00000 0.00000 0.00008 0.00008 0.56921 D89 -3.01208 0.00000 0.00000 0.00008 0.00008 -3.01200 D90 2.95575 0.00000 0.00000 0.00007 0.00007 2.95582 D91 -1.53607 0.00000 0.00000 0.00009 0.00009 -1.53598 D92 1.16591 0.00000 0.00000 0.00009 0.00009 1.16600 D93 0.95857 0.00000 0.00000 0.00007 0.00007 0.95864 D94 2.74994 0.00000 0.00000 0.00009 0.00009 2.75003 D95 -0.83127 0.00000 0.00000 0.00010 0.00010 -0.83118 D96 0.42021 0.00000 0.00000 0.00011 0.00011 0.42031 D97 -1.77134 0.00000 0.00000 0.00009 0.00009 -1.77124 D98 2.49213 0.00000 0.00000 0.00010 0.00010 2.49223 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000465 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-1.166391D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 -DE/DX = 0.0 ! ! R2 R(1,7) 1.098 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4244 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,15) 2.3157 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,12) 2.3156 -DE/DX = 0.0 ! ! R12 R(4,22) 2.3503 -DE/DX = 0.0 ! ! R13 R(4,23) 2.3504 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4078 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3866 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0883 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3866 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0883 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5151 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0891 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5582 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0989 -DE/DX = 0.0 ! ! R23 R(13,23) 1.0955 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5151 -DE/DX = 0.0 ! ! R25 R(14,20) 1.0989 -DE/DX = 0.0 ! ! R26 R(14,22) 1.0955 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0891 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0599 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.887 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.887 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7872 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7873 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3908 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.1125 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9926 -DE/DX = 0.0 ! ! A9 A(3,2,15) 106.8159 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.2783 -DE/DX = 0.0 ! ! A11 A(5,2,15) 88.4739 -DE/DX = 0.0 ! ! A12 A(9,2,15) 106.8871 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.1117 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9928 -DE/DX = 0.0 ! ! A15 A(2,3,12) 106.8168 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.2779 -DE/DX = 0.0 ! ! A17 A(6,3,12) 88.4749 -DE/DX = 0.0 ! ! A18 A(8,3,12) 106.8864 -DE/DX = 0.0 ! ! A19 A(1,4,22) 104.4935 -DE/DX = 0.0 ! ! A20 A(1,4,23) 104.4971 -DE/DX = 0.0 ! ! A21 A(22,4,23) 60.4709 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.883 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.883 -DE/DX = 0.0 ! ! A24 A(11,10,15) 118.4542 -DE/DX = 0.0 ! ! A25 A(11,10,16) 119.7792 -DE/DX = 0.0 ! ! A26 A(15,10,16) 120.2858 -DE/DX = 0.0 ! ! A27 A(10,11,12) 118.4538 -DE/DX = 0.0 ! ! A28 A(10,11,17) 119.7792 -DE/DX = 0.0 ! ! A29 A(12,11,17) 120.2861 -DE/DX = 0.0 ! ! A30 A(3,12,11) 98.9711 -DE/DX = 0.0 ! ! A31 A(3,12,13) 93.724 -DE/DX = 0.0 ! ! A32 A(3,12,18) 99.6514 -DE/DX = 0.0 ! ! A33 A(11,12,13) 120.25 -DE/DX = 0.0 ! ! A34 A(11,12,18) 119.2223 -DE/DX = 0.0 ! ! A35 A(13,12,18) 115.5327 -DE/DX = 0.0 ! ! A36 A(12,13,14) 112.7307 -DE/DX = 0.0 ! ! A37 A(12,13,19) 107.6848 -DE/DX = 0.0 ! ! A38 A(12,13,23) 109.4929 -DE/DX = 0.0 ! ! A39 A(14,13,19) 109.2792 -DE/DX = 0.0 ! ! A40 A(14,13,23) 111.6645 -DE/DX = 0.0 ! ! A41 A(19,13,23) 105.6692 -DE/DX = 0.0 ! ! A42 A(13,14,15) 112.7304 -DE/DX = 0.0 ! ! A43 A(13,14,20) 109.2794 -DE/DX = 0.0 ! ! A44 A(13,14,22) 111.6649 -DE/DX = 0.0 ! ! A45 A(15,14,20) 107.6862 -DE/DX = 0.0 ! ! A46 A(15,14,22) 109.4914 -DE/DX = 0.0 ! ! A47 A(20,14,22) 105.6691 -DE/DX = 0.0 ! ! A48 A(2,15,10) 98.9698 -DE/DX = 0.0 ! ! A49 A(2,15,14) 93.7198 -DE/DX = 0.0 ! ! A50 A(2,15,21) 99.6541 -DE/DX = 0.0 ! ! A51 A(10,15,14) 120.2515 -DE/DX = 0.0 ! ! A52 A(10,15,21) 119.222 -DE/DX = 0.0 ! ! A53 A(14,15,21) 115.5327 -DE/DX = 0.0 ! ! A54 A(4,22,14) 123.5183 -DE/DX = 0.0 ! ! A55 A(4,23,13) 123.5136 -DE/DX = 0.0 ! ! D1 D(7,1,4,22) 148.66 -DE/DX = 0.0 ! ! D2 D(7,1,4,23) -148.6606 -DE/DX = 0.0 ! ! D3 D(8,1,4,22) -90.32 -DE/DX = 0.0 ! ! D4 D(8,1,4,23) -27.6406 -DE/DX = 0.0 ! ! D5 D(9,1,4,22) 27.64 -DE/DX = 0.0 ! ! D6 D(9,1,4,23) 90.3193 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 110.4355 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -128.3807 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) -9.0607 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -110.4357 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 128.3805 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) 9.0605 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.0012 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) 143.6784 -DE/DX = 0.0 ! ! D15 D(5,2,3,12) -101.1741 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) -143.6775 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) -0.0004 -DE/DX = 0.0 ! ! D18 D(9,2,3,12) 115.1471 -DE/DX = 0.0 ! ! D19 D(15,2,3,6) 101.1748 -DE/DX = 0.0 ! ! D20 D(15,2,3,8) -115.1481 -DE/DX = 0.0 ! ! D21 D(15,2,3,12) -0.0006 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) -5.6587 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) -154.4493 -DE/DX = 0.0 ! ! D24 D(15,2,9,1) 109.443 -DE/DX = 0.0 ! ! D25 D(3,2,15,10) -56.5216 -DE/DX = 0.0 ! ! D26 D(3,2,15,14) 64.9027 -DE/DX = 0.0 ! ! D27 D(3,2,15,21) -178.4049 -DE/DX = 0.0 ! ! D28 D(5,2,15,10) 71.9779 -DE/DX = 0.0 ! ! D29 D(5,2,15,14) -166.5978 -DE/DX = 0.0 ! ! D30 D(5,2,15,21) -49.9054 -DE/DX = 0.0 ! ! D31 D(9,2,15,10) -173.0763 -DE/DX = 0.0 ! ! D32 D(9,2,15,14) -51.6519 -DE/DX = 0.0 ! ! D33 D(9,2,15,21) 65.0405 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) 5.6593 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) 154.4483 -DE/DX = 0.0 ! ! D36 D(12,3,8,1) -109.4432 -DE/DX = 0.0 ! ! D37 D(2,3,12,11) 56.5234 -DE/DX = 0.0 ! ! D38 D(2,3,12,13) -64.9006 -DE/DX = 0.0 ! ! D39 D(2,3,12,18) 178.4066 -DE/DX = 0.0 ! ! D40 D(6,3,12,11) -71.9758 -DE/DX = 0.0 ! ! D41 D(6,3,12,13) 166.6002 -DE/DX = 0.0 ! ! D42 D(6,3,12,18) 49.9074 -DE/DX = 0.0 ! ! D43 D(8,3,12,11) 173.0785 -DE/DX = 0.0 ! ! D44 D(8,3,12,13) 51.6545 -DE/DX = 0.0 ! ! D45 D(8,3,12,18) -65.0384 -DE/DX = 0.0 ! ! D46 D(1,4,22,14) 72.6369 -DE/DX = 0.0 ! ! D47 D(23,4,22,14) -26.0327 -DE/DX = 0.0 ! ! D48 D(1,4,23,13) -72.6264 -DE/DX = 0.0 ! ! D49 D(22,4,23,13) 26.037 -DE/DX = 0.0 ! ! D50 D(15,10,11,12) 0.0005 -DE/DX = 0.0 ! ! D51 D(15,10,11,17) -166.1612 -DE/DX = 0.0 ! ! D52 D(16,10,11,12) 166.1626 -DE/DX = 0.0 ! ! D53 D(16,10,11,17) 0.0009 -DE/DX = 0.0 ! ! D54 D(11,10,15,2) 65.2475 -DE/DX = 0.0 ! ! D55 D(11,10,15,14) -34.4294 -DE/DX = 0.0 ! ! D56 D(11,10,15,21) 171.6766 -DE/DX = 0.0 ! ! D57 D(16,10,15,2) -100.8423 -DE/DX = 0.0 ! ! D58 D(16,10,15,14) 159.4808 -DE/DX = 0.0 ! ! D59 D(16,10,15,21) 5.5868 -DE/DX = 0.0 ! ! D60 D(10,11,12,3) -65.2508 -DE/DX = 0.0 ! ! D61 D(10,11,12,13) 34.4316 -DE/DX = 0.0 ! ! D62 D(10,11,12,18) -171.6776 -DE/DX = 0.0 ! ! D63 D(17,11,12,3) 100.8386 -DE/DX = 0.0 ! ! D64 D(17,11,12,13) -159.4791 -DE/DX = 0.0 ! ! D65 D(17,11,12,18) -5.5883 -DE/DX = 0.0 ! ! D66 D(3,12,13,14) 70.0241 -DE/DX = 0.0 ! ! D67 D(3,12,13,19) -169.358 -DE/DX = 0.0 ! ! D68 D(3,12,13,23) -54.928 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) -32.6178 -DE/DX = 0.0 ! ! D70 D(11,12,13,19) 88.0001 -DE/DX = 0.0 ! ! D71 D(11,12,13,23) -157.5699 -DE/DX = 0.0 ! ! D72 D(18,12,13,14) 172.5737 -DE/DX = 0.0 ! ! D73 D(18,12,13,19) -66.8085 -DE/DX = 0.0 ! ! D74 D(18,12,13,23) 47.6215 -DE/DX = 0.0 ! ! D75 D(12,13,14,15) 0.0058 -DE/DX = 0.0 ! ! D76 D(12,13,14,20) 119.7081 -DE/DX = 0.0 ! ! D77 D(12,13,14,22) -123.7516 -DE/DX = 0.0 ! ! D78 D(19,13,14,15) -119.6949 -DE/DX = 0.0 ! ! D79 D(19,13,14,20) 0.0074 -DE/DX = 0.0 ! ! D80 D(19,13,14,22) 116.5477 -DE/DX = 0.0 ! ! D81 D(23,13,14,15) 123.7651 -DE/DX = 0.0 ! ! D82 D(23,13,14,20) -116.5326 -DE/DX = 0.0 ! ! D83 D(23,13,14,22) 0.0077 -DE/DX = 0.0 ! ! D84 D(12,13,23,4) 101.4812 -DE/DX = 0.0 ! ! D85 D(14,13,23,4) -24.0863 -DE/DX = 0.0 ! ! D86 D(19,13,23,4) -142.7983 -DE/DX = 0.0 ! ! D87 D(13,14,15,2) -70.0293 -DE/DX = 0.0 ! ! D88 D(13,14,15,10) 32.6087 -DE/DX = 0.0 ! ! D89 D(13,14,15,21) -172.5797 -DE/DX = 0.0 ! ! D90 D(20,14,15,2) 169.3519 -DE/DX = 0.0 ! ! D91 D(20,14,15,10) -88.0101 -DE/DX = 0.0 ! ! D92 D(20,14,15,21) 66.8015 -DE/DX = 0.0 ! ! D93 D(22,14,15,2) 54.922 -DE/DX = 0.0 ! ! D94 D(22,14,15,10) 157.56 -DE/DX = 0.0 ! ! D95 D(22,14,15,21) -47.6284 -DE/DX = 0.0 ! ! D96 D(13,14,22,4) 24.0762 -DE/DX = 0.0 ! ! D97 D(15,14,22,4) -101.4901 -DE/DX = 0.0 ! ! 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.00000109,0.00000111|||@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 9 minutes 51.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 13:42:25 2018.