Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13472. 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 23-Jan-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\exo\exo_TS _B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=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=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.0233 0.70358 -0.70232 C -1.09383 1.3548 0.10139 C -1.09431 -1.3548 0.1006 C -2.02354 -0.70276 -0.70272 H -2.61785 1.249 -1.42826 H -2.61832 -1.24755 -1.42896 C -0.70309 0.77002 1.43469 H 0.28827 1.15971 1.7418 H -1.42189 1.1416 2.19471 C -0.70321 -0.77095 1.43419 H 0.28817 -1.16099 1.74083 H -1.42188 -1.14291 2.19415 H -0.93509 -2.42865 0.0074 H -0.93403 2.42859 0.00871 C 0.62812 -0.70013 -0.99643 H 0.36786 -1.41604 -1.75271 C 0.62824 0.7007 -0.99604 H 0.36827 1.41701 -1.75204 O 1.69718 -1.16504 -0.19905 O 1.69738 1.165 -0.19841 C 2.36131 -0.00023 0.35909 H 3.40324 -0.00022 0.01211 H 2.2184 -0.00052 1.44731 Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms H23 and H8 Dist= 4.29D+00. Add virtual bond connecting atoms H23 and H11 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5074 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1442 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5074 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.1445 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0853 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1086 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.541 calculate D2E/DX2 analytically ! ! R15 R(8,23) 2.2712 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.1086 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.1101 calculate D2E/DX2 analytically ! ! R18 R(11,23) 2.2713 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0734 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4008 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.4124 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0734 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9411 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1549 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1491 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.1828 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.6886 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 95.6318 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 114.8049 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 97.2482 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 98.0075 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 120.1851 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 120.6863 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 95.6267 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 114.8022 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 97.2348 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 98.033 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.9429 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1483 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.1542 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.9055 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.9301 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.8069 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.7654 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.5897 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.5659 calculate D2E/DX2 analytically ! ! A25 A(7,8,23) 122.9887 calculate D2E/DX2 analytically ! ! A26 A(3,10,7) 112.8069 calculate D2E/DX2 analytically ! ! A27 A(3,10,11) 109.9043 calculate D2E/DX2 analytically ! ! A28 A(3,10,12) 107.9319 calculate D2E/DX2 analytically ! ! A29 A(7,10,11) 110.5899 calculate D2E/DX2 analytically ! ! A30 A(7,10,12) 109.5659 calculate D2E/DX2 analytically ! ! A31 A(11,10,12) 105.7647 calculate D2E/DX2 analytically ! ! A32 A(10,11,23) 122.989 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 87.8265 calculate D2E/DX2 analytically ! ! A34 A(3,15,17) 107.7707 calculate D2E/DX2 analytically ! ! A35 A(3,15,19) 102.6301 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 131.8483 calculate D2E/DX2 analytically ! ! A37 A(16,15,19) 111.2078 calculate D2E/DX2 analytically ! ! A38 A(17,15,19) 109.2047 calculate D2E/DX2 analytically ! ! A39 A(2,17,15) 107.7655 calculate D2E/DX2 analytically ! ! A40 A(2,17,18) 87.8442 calculate D2E/DX2 analytically ! ! A41 A(2,17,20) 102.6279 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 131.844 calculate D2E/DX2 analytically ! ! A43 A(15,17,20) 109.2053 calculate D2E/DX2 analytically ! ! A44 A(18,17,20) 111.205 calculate D2E/DX2 analytically ! ! A45 A(15,19,21) 107.4023 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 107.4022 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6726 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.2059 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.7402 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.2062 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.7402 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8995 calculate D2E/DX2 analytically ! ! A53 A(8,23,11) 61.4465 calculate D2E/DX2 analytically ! ! A54 A(8,23,21) 103.8321 calculate D2E/DX2 analytically ! ! A55 A(11,23,21) 103.8228 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -35.3055 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 169.2519 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 66.4665 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 154.6351 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -0.8074 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -103.5928 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0005 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -170.1657 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 170.1627 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0024 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 157.5576 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -87.5521 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 33.6395 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -45.6289 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 69.2613 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -169.547 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 56.6974 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 171.5876 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -67.2207 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -58.2683 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 75.2783 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) -173.4678 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 63.1854 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -163.2679 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) -52.014 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) 179.6066 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) -46.8468 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) 64.4071 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 35.3001 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -154.6386 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -169.2653 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 0.7959 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -66.4535 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 103.6077 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -33.6206 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -157.538 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 87.5723 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 169.5735 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 45.6561 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -69.2337 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 67.2259 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -56.6915 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -171.5813 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -75.2873 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 58.258 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) 173.4599 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 163.2602 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -63.1945 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) 52.0073 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) 46.8394 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) -179.6152 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) -64.4134 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,23) -98.6341 calculate D2E/DX2 analytically ! ! D54 D(9,7,8,23) 145.1058 calculate D2E/DX2 analytically ! ! D55 D(10,7,8,23) 26.565 calculate D2E/DX2 analytically ! ! D56 D(2,7,10,3) -0.0116 calculate D2E/DX2 analytically ! ! D57 D(2,7,10,11) 123.5271 calculate D2E/DX2 analytically ! ! D58 D(2,7,10,12) -120.2713 calculate D2E/DX2 analytically ! ! D59 D(8,7,10,3) -123.5517 calculate D2E/DX2 analytically ! ! D60 D(8,7,10,11) -0.0131 calculate D2E/DX2 analytically ! ! D61 D(8,7,10,12) 116.1886 calculate D2E/DX2 analytically ! ! D62 D(9,7,10,3) 120.2459 calculate D2E/DX2 analytically ! ! D63 D(9,7,10,11) -116.2155 calculate D2E/DX2 analytically ! ! D64 D(9,7,10,12) -0.0138 calculate D2E/DX2 analytically ! ! D65 D(7,8,23,11) -29.136 calculate D2E/DX2 analytically ! ! D66 D(7,8,23,21) 69.2675 calculate D2E/DX2 analytically ! ! D67 D(3,10,11,23) 98.6557 calculate D2E/DX2 analytically ! ! D68 D(7,10,11,23) -26.5426 calculate D2E/DX2 analytically ! ! D69 D(12,10,11,23) -145.0831 calculate D2E/DX2 analytically ! ! D70 D(10,11,23,8) 29.126 calculate D2E/DX2 analytically ! ! D71 D(10,11,23,21) -69.293 calculate D2E/DX2 analytically ! ! D72 D(3,15,17,2) 0.0045 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,18) -103.5217 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,20) 110.7798 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) 103.5126 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) -0.0136 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,20) -145.7121 calculate D2E/DX2 analytically ! ! D78 D(19,15,17,2) -110.7755 calculate D2E/DX2 analytically ! ! D79 D(19,15,17,18) 145.6983 calculate D2E/DX2 analytically ! ! D80 D(19,15,17,20) -0.0002 calculate D2E/DX2 analytically ! ! D81 D(3,15,19,21) -112.0873 calculate D2E/DX2 analytically ! ! D82 D(16,15,19,21) 155.3186 calculate D2E/DX2 analytically ! ! D83 D(17,15,19,21) 2.0711 calculate D2E/DX2 analytically ! ! D84 D(2,17,20,21) 112.081 calculate D2E/DX2 analytically ! ! D85 D(15,17,20,21) -2.0707 calculate D2E/DX2 analytically ! ! D86 D(18,17,20,21) -155.307 calculate D2E/DX2 analytically ! ! D87 D(15,19,21,20) -3.2763 calculate D2E/DX2 analytically ! ! D88 D(15,19,21,22) -119.4975 calculate D2E/DX2 analytically ! ! D89 D(15,19,21,23) 113.8374 calculate D2E/DX2 analytically ! ! D90 D(17,20,21,19) 3.2762 calculate D2E/DX2 analytically ! ! D91 D(17,20,21,22) 119.4972 calculate D2E/DX2 analytically ! ! D92 D(17,20,21,23) -113.8376 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,8) -89.6338 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,11) -26.1438 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,8) 26.153 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,11) 89.643 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,8) 148.2598 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,11) -148.2502 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023298 0.703575 -0.702320 2 6 0 -1.093833 1.354798 0.101389 3 6 0 -1.094308 -1.354804 0.100598 4 6 0 -2.023542 -0.702758 -0.702721 5 1 0 -2.617853 1.249003 -1.428262 6 1 0 -2.618323 -1.247553 -1.428956 7 6 0 -0.703089 0.770021 1.434687 8 1 0 0.288272 1.159709 1.741804 9 1 0 -1.421891 1.141603 2.194712 10 6 0 -0.703206 -0.770946 1.434191 11 1 0 0.288169 -1.160987 1.740832 12 1 0 -1.421880 -1.142907 2.194148 13 1 0 -0.935085 -2.428645 0.007401 14 1 0 -0.934025 2.428588 0.008710 15 6 0 0.628123 -0.700133 -0.996431 16 1 0 0.367862 -1.416041 -1.752713 17 6 0 0.628244 0.700701 -0.996042 18 1 0 0.368270 1.417013 -1.752036 19 8 0 1.697184 -1.165043 -0.199054 20 8 0 1.697375 1.164996 -0.198408 21 6 0 2.361305 -0.000231 0.359087 22 1 0 3.403241 -0.000223 0.012114 23 1 0 2.218399 -0.000520 1.447310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390663 0.000000 3 C 2.396794 2.709602 0.000000 4 C 1.406333 2.396766 1.390669 0.000000 5 H 1.085347 2.161865 3.382072 2.165407 0.000000 6 H 2.165400 3.382049 2.161865 1.085349 2.496556 7 C 2.512800 1.507424 2.539237 2.912248 3.477387 8 H 3.394872 2.153888 3.305731 3.845643 4.301494 9 H 2.991046 2.129572 3.274854 3.486943 3.816779 10 C 2.912307 2.539240 1.507422 2.512833 3.992456 11 H 3.845577 3.305583 2.153874 3.394839 4.929115 12 H 3.487223 3.275024 2.129590 2.991250 4.502604 13 H 3.390975 3.787938 1.089574 2.160486 4.291612 14 H 2.160497 1.089565 3.787900 3.390945 2.508303 15 C 3.014454 2.897082 2.144490 2.667883 3.810770 16 H 3.363591 3.640302 2.361451 2.707410 4.015249 17 C 2.667762 2.144236 2.897396 3.014582 3.320331 18 H 2.707489 2.361525 3.640653 3.363816 3.008320 19 O 4.193685 3.772220 2.813935 3.783013 5.094911 20 O 3.782888 2.813671 3.772571 4.193812 4.487849 21 C 4.565815 3.720281 3.720611 4.565946 5.435735 22 H 5.518430 4.697630 4.697943 5.518561 6.315760 23 H 4.807146 3.823516 3.823839 4.807269 5.763641 6 7 8 9 10 6 H 0.000000 7 C 3.992390 0.000000 8 H 4.929191 1.108591 0.000000 9 H 4.502276 1.110129 1.769212 0.000000 10 C 3.477418 1.540967 2.192050 2.180079 0.000000 11 H 4.301482 2.192056 2.320696 2.903831 1.108596 12 H 3.816976 2.180077 2.903666 2.284510 1.110127 13 H 2.508264 3.510332 4.169058 4.215208 2.199423 14 H 4.291591 2.199451 2.471372 2.583205 3.510312 15 C 3.320566 3.137485 3.327528 4.216390 2.772251 16 H 3.008406 4.010651 4.341943 5.032586 3.423403 17 C 3.810945 2.772309 2.796796 3.818162 3.137600 18 H 4.015474 3.423684 3.504215 4.342505 4.010894 19 O 4.488103 3.489254 3.340125 4.558438 2.929961 20 O 5.095085 2.930057 2.397920 3.931589 3.489418 21 C 5.435955 3.337771 2.748606 4.357279 3.337825 22 H 6.315991 4.413495 3.747039 5.417509 4.413527 23 H 5.763842 3.021421 2.271178 3.887771 3.021507 11 12 13 14 15 11 H 0.000000 12 H 1.769206 0.000000 13 H 2.471455 2.583013 0.000000 14 H 4.168819 4.215414 4.857233 0.000000 15 C 2.796527 3.818161 2.537529 3.638614 0.000000 16 H 3.503749 4.342291 2.412683 4.424782 1.073416 17 C 3.327463 4.216540 3.639190 2.536889 1.400834 18 H 4.341961 5.032911 4.425318 2.412360 2.262912 19 O 2.397602 3.931471 2.927141 4.458768 1.412389 20 O 3.340166 4.558563 4.459424 2.926402 2.293218 21 C 2.748539 4.357252 4.109387 4.108665 2.308942 22 H 3.746934 5.417453 4.971753 4.971017 3.034521 23 H 2.271261 3.887730 4.232445 4.231774 2.998384 16 17 18 19 20 16 H 0.000000 17 C 2.262951 0.000000 18 H 2.833054 1.073413 0.000000 19 O 2.060086 2.293212 3.293141 0.000000 20 O 3.293208 1.412385 2.060047 2.330039 0.000000 21 C 3.230794 2.308935 3.230729 1.452365 1.452363 22 H 3.785853 3.034515 3.785741 2.076542 2.076544 23 H 3.958325 2.998378 3.958307 2.082857 2.082854 21 22 23 21 C 0.000000 22 H 1.098190 0.000000 23 H 1.097566 1.861085 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 -2.023298 0.703575 -0.702320 2 6 0 -1.093833 1.354798 0.101389 3 6 0 -1.094308 -1.354804 0.100598 4 6 0 -2.023542 -0.702758 -0.702721 5 1 0 -2.617853 1.249003 -1.428262 6 1 0 -2.618323 -1.247553 -1.428956 7 6 0 -0.703089 0.770021 1.434687 8 1 0 0.288272 1.159709 1.741804 9 1 0 -1.421891 1.141603 2.194712 10 6 0 -0.703206 -0.770946 1.434191 11 1 0 0.288169 -1.160987 1.740832 12 1 0 -1.421880 -1.142907 2.194148 13 1 0 -0.935085 -2.428645 0.007401 14 1 0 -0.934025 2.428588 0.008710 15 6 0 0.628123 -0.700133 -0.996431 16 1 0 0.367862 -1.416041 -1.752713 17 6 0 0.628244 0.700701 -0.996042 18 1 0 0.368270 1.417013 -1.752036 19 8 0 1.697184 -1.165043 -0.199054 20 8 0 1.697375 1.164996 -0.198408 21 6 0 2.361305 -0.000231 0.359087 22 1 0 3.403241 -0.000223 0.012114 23 1 0 2.218399 -0.000520 1.447310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000563 1.0978507 1.0232279 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.823479105602 1.329564281833 -1.327192365466 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 -3.823479105602 1.329564281833 -1.327192365466 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 -3.823479105602 1.329564281833 -1.327192365466 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.823479105602 1.329564281833 -1.327192365466 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.067044720534 2.560197282002 0.191597535069 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 -2.067044720534 2.560197282002 0.191597535069 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 -2.067044720534 2.560197282002 0.191597535069 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.067044720534 2.560197282002 0.191597535069 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.067942693968 -2.560208427055 0.190102761698 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 -2.067942693968 -2.560208427055 0.190102761698 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 -2.067942693968 -2.560208427055 0.190102761698 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.067942693968 -2.560208427055 0.190102761698 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.823940382262 -1.328019939774 -1.327950145646 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 C4 Shell 14 SP 3 bf 47 - 50 -3.823940382262 -1.328019939774 -1.327950145646 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 C4 Shell 15 SP 1 bf 51 - 54 -3.823940382262 -1.328019939774 -1.327950145646 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.823940382262 -1.328019939774 -1.327950145646 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.947025155378 2.360273904612 -2.699023933826 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -4.947025155378 2.360273904612 -2.699023933826 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -4.947913652385 -2.357533210739 -2.700335403762 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -4.947913652385 -2.357533210739 -2.700335403762 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.328645648762 1.455128852212 2.711165608593 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 C7 Shell 22 SP 3 bf 66 - 69 -1.328645648762 1.455128852212 2.711165608593 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 C7 Shell 23 SP 1 bf 70 - 73 -1.328645648762 1.455128852212 2.711165608593 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.328645648762 1.455128852212 2.711165608593 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.544755190904 2.191532320141 3.291532629347 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.544755190904 2.191532320141 3.291532629347 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -2.686984524052 2.157317161903 4.147404712739 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -2.686984524052 2.157317161903 4.147404712739 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.328866947769 -1.456876757587 2.710228304431 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 -1.328866947769 -1.456876757587 2.710228304431 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 -1.328866947769 -1.456876757587 2.710228304431 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.328866947769 -1.456876757587 2.710228304431 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.544560246332 -2.193947557529 3.289695815545 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.544560246332 -2.193947557529 3.289695815545 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.686964035124 -2.159781085937 4.146338907201 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -2.686964035124 -2.159781085937 4.146338907201 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -1.767054970016 -4.589473848093 0.013985955291 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -1.767054970016 -4.589473848093 0.013985955291 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.765051226593 4.589366285384 0.016459606799 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -1.765051226593 4.589366285384 0.016459606799 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.186980264239 -1.323059754638 -1.882981608136 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 42 SP 3 bf 108 - 111 1.186980264239 -1.323059754638 -1.882981608136 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 43 SP 1 bf 112 - 115 1.186980264239 -1.323059754638 -1.882981608136 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.186980264239 -1.323059754638 -1.882981608136 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 0.695158157763 -2.675929777023 -3.312147467367 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 0.695158157763 -2.675929777023 -3.312147467367 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 1.187209103867 1.324132862981 -1.882246504670 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 C17 Shell 48 SP 3 bf 125 - 128 1.187209103867 1.324132862981 -1.882246504670 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 C17 Shell 49 SP 1 bf 129 - 132 1.187209103867 1.324132862981 -1.882246504670 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 1.187209103867 1.324132862981 -1.882246504670 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.695929535653 2.677766402600 -3.310868122775 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 0.695929535653 2.677766402600 -3.310868122775 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.207212712931 -2.201612470557 -0.376157453474 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 O19 Shell 54 SP 3 bf 142 - 145 3.207212712931 -2.201612470557 -0.376157453474 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 O19 Shell 55 SP 1 bf 146 - 149 3.207212712931 -2.201612470557 -0.376157453474 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.207212712931 -2.201612470557 -0.376157453474 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.207573954622 2.201523118360 -0.374936690392 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 O20 Shell 58 SP 3 bf 157 - 160 3.207573954622 2.201523118360 -0.374936690392 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 O20 Shell 59 SP 1 bf 161 - 164 3.207573954622 2.201523118360 -0.374936690392 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.207573954622 2.201523118360 -0.374936690392 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.462219674002 -0.000436880906 0.678576180061 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 C21 Shell 62 SP 3 bf 172 - 175 4.462219674002 -0.000436880906 0.678576180061 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 C21 Shell 63 SP 1 bf 176 - 179 4.462219674002 -0.000436880906 0.678576180061 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.462219674002 -0.000436880906 0.678576180061 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.431193361997 -0.000421899038 0.022892234556 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 6.431193361997 -0.000421899038 0.022892234556 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.192166471218 -0.000982993114 2.735019621568 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 4.192166471218 -0.000982993114 2.735019621568 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 660.4992548242 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=164757868. 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) = -500.481863010 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.80D-07 6.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-10 2.39D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-13 5.87D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.79D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17043 -19.17042 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83509 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73232 -0.64132 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52755 -0.51145 -0.49356 -0.47096 Alpha occ. eigenvalues -- -0.44316 -0.44292 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37217 -0.35579 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27943 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00074 0.01775 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14452 0.14639 Alpha virt. eigenvalues -- 0.16448 0.16840 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30959 0.31384 0.32790 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47589 0.49325 0.51332 0.52267 Alpha virt. eigenvalues -- 0.54236 0.54442 0.55283 0.56182 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72265 0.74507 0.77137 Alpha virt. eigenvalues -- 0.77858 0.80106 0.80766 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85166 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88866 0.89391 0.89602 0.91401 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01481 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09771 1.09868 1.12962 1.18742 Alpha virt. eigenvalues -- 1.18869 1.22330 1.23677 1.28181 1.29238 Alpha virt. eigenvalues -- 1.37841 1.37965 1.42827 1.44452 1.45103 Alpha virt. eigenvalues -- 1.48257 1.50283 1.51876 1.53108 1.62213 Alpha virt. eigenvalues -- 1.64717 1.66556 1.71389 1.73666 1.77198 Alpha virt. eigenvalues -- 1.77558 1.79563 1.85592 1.86276 1.89940 Alpha virt. eigenvalues -- 1.91563 1.93145 1.96923 1.98783 1.99398 Alpha virt. eigenvalues -- 2.00538 2.02756 2.03242 2.05750 2.10419 Alpha virt. eigenvalues -- 2.12864 2.15879 2.16382 2.21806 2.24012 Alpha virt. eigenvalues -- 2.25827 2.27020 2.30437 2.31430 2.32077 Alpha virt. eigenvalues -- 2.38543 2.40982 2.41151 2.44514 2.45771 Alpha virt. eigenvalues -- 2.48412 2.52545 2.54766 2.59562 2.62919 Alpha virt. eigenvalues -- 2.67331 2.69130 2.69857 2.70416 2.73702 Alpha virt. eigenvalues -- 2.75654 2.83402 2.84920 2.85996 2.94538 Alpha virt. eigenvalues -- 3.11854 3.14236 4.01456 4.14538 4.14964 Alpha virt. eigenvalues -- 4.25175 4.27633 4.37386 4.41240 4.46801 Alpha virt. eigenvalues -- 4.51210 4.67792 4.94104 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17043 -19.17042 -10.29325 -10.24124 -10.24071 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 2 2S -0.00007 0.00011 -0.00008 -0.00018 0.00011 3 2PX 0.00000 -0.00001 -0.00001 -0.00007 0.00004 4 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 5 2PZ 0.00000 -0.00003 0.00001 0.00001 0.00003 6 3S 0.00087 -0.00114 0.00029 0.00046 0.00134 7 3PX 0.00040 -0.00044 0.00030 0.00004 0.00070 8 3PY -0.00024 -0.00004 -0.00026 0.00012 -0.00044 9 3PZ 0.00028 -0.00025 0.00022 -0.00008 0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 11 4YY -0.00001 0.00002 -0.00003 -0.00007 0.00007 12 4ZZ -0.00002 0.00003 -0.00003 -0.00011 0.00005 13 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 14 4XZ 0.00001 -0.00003 0.00002 -0.00002 0.00001 15 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 16 2 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 17 2S 0.00008 -0.00013 0.00018 -0.00047 0.00108 18 2PX 0.00000 0.00005 0.00003 -0.00004 -0.00002 19 2PY 0.00001 0.00001 -0.00006 0.00007 -0.00013 20 2PZ 0.00000 0.00002 0.00002 -0.00005 0.00017 21 3S -0.00090 0.00108 -0.00118 0.00190 -0.00514 22 3PX -0.00001 -0.00026 -0.00025 0.00103 -0.00110 23 3PY 0.00043 -0.00049 0.00082 -0.00046 0.00183 24 3PZ -0.00005 -0.00035 -0.00040 -0.00009 0.00005 25 4XX -0.00002 0.00004 0.00005 -0.00003 0.00008 26 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 27 4ZZ 0.00000 0.00001 0.00006 -0.00012 0.00021 28 4XY 0.00000 0.00002 0.00003 -0.00008 0.00014 29 4XZ -0.00002 0.00001 -0.00004 -0.00010 0.00015 30 4YZ 0.00001 0.00002 0.00002 0.00003 -0.00007 31 3 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00021 32 2S -0.00015 -0.00001 0.00018 -0.00046 -0.00109 33 2PX 0.00005 0.00003 0.00003 -0.00004 0.00002 34 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 35 2PZ 0.00001 0.00001 0.00002 -0.00005 -0.00017 36 3S 0.00141 -0.00005 -0.00117 0.00185 0.00515 37 3PX -0.00020 -0.00017 -0.00025 0.00102 0.00111 38 3PY 0.00065 -0.00004 -0.00082 0.00044 0.00184 39 3PZ -0.00024 -0.00026 -0.00040 -0.00009 -0.00005 40 4XX 0.00004 0.00001 0.00005 -0.00003 -0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 42 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00021 43 4XY -0.00002 -0.00001 -0.00003 0.00008 0.00014 44 4XZ 0.00002 -0.00001 -0.00004 -0.00010 -0.00015 45 4YZ -0.00001 -0.00002 -0.00002 -0.00003 -0.00007 46 4 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 47 2S 0.00013 0.00001 -0.00008 -0.00017 -0.00011 48 2PX -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 49 2PY 0.00000 0.00002 -0.00005 -0.00002 0.00001 50 2PZ -0.00002 -0.00002 0.00001 0.00001 -0.00003 51 3S -0.00143 -0.00001 0.00029 0.00047 -0.00133 52 3PX -0.00059 0.00004 0.00030 0.00004 -0.00070 53 3PY -0.00012 0.00021 0.00026 -0.00011 -0.00044 54 3PZ -0.00037 0.00007 0.00022 -0.00007 -0.00075 55 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 56 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 57 4ZZ 0.00003 0.00001 -0.00003 -0.00011 -0.00005 58 4XY 0.00001 0.00001 0.00001 -0.00002 -0.00001 59 4XZ -0.00003 -0.00001 0.00002 -0.00002 -0.00001 60 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 61 5 H 1S 0.00001 0.00002 0.00003 0.00002 0.00003 62 2S 0.00012 -0.00005 0.00014 -0.00020 0.00037 63 6 H 1S 0.00001 0.00002 0.00003 0.00002 -0.00003 64 2S -0.00011 0.00006 0.00014 -0.00020 -0.00037 65 7 C 1S -0.00002 0.00000 -0.00004 -0.00011 0.00015 66 2S -0.00009 -0.00001 -0.00010 -0.00016 0.00035 67 2PX -0.00004 0.00003 -0.00009 -0.00013 0.00014 68 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 69 2PZ 0.00003 -0.00005 0.00002 0.00021 -0.00029 70 3S 0.00075 0.00003 0.00078 -0.00016 -0.00023 71 3PX 0.00010 0.00008 0.00010 0.00062 -0.00159 72 3PY -0.00028 0.00027 -0.00001 -0.00021 0.00098 73 3PZ -0.00048 0.00037 -0.00057 -0.00027 0.00039 74 4XX -0.00004 0.00003 -0.00006 -0.00007 0.00011 75 4YY -0.00002 0.00001 -0.00005 -0.00011 0.00012 76 4ZZ -0.00002 -0.00001 -0.00001 -0.00011 0.00017 77 4XY -0.00001 0.00000 0.00003 0.00001 0.00006 78 4XZ 0.00002 -0.00003 0.00003 -0.00001 0.00000 79 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00004 80 8 H 1S -0.00008 0.00008 -0.00008 -0.00003 0.00016 81 2S 0.00014 -0.00045 0.00006 -0.00040 0.00042 82 9 H 1S 0.00002 -0.00004 0.00002 0.00005 -0.00012 83 2S 0.00014 -0.00013 0.00017 0.00052 -0.00087 84 10 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 85 2S 0.00005 -0.00007 -0.00010 -0.00016 -0.00035 86 2PX 0.00005 -0.00001 -0.00009 -0.00013 -0.00014 87 2PY 0.00001 -0.00001 -0.00007 -0.00005 0.00002 88 2PZ -0.00006 -0.00001 0.00002 0.00021 0.00029 89 3S -0.00044 0.00061 0.00078 -0.00016 0.00023 90 3PX 0.00000 0.00012 0.00010 0.00061 0.00159 91 3PY -0.00039 0.00005 0.00001 0.00020 0.00098 92 3PZ 0.00058 -0.00015 -0.00057 -0.00026 -0.00039 93 4XX 0.00004 -0.00001 -0.00006 -0.00007 -0.00012 94 4YY 0.00002 -0.00001 -0.00005 -0.00011 -0.00012 95 4ZZ 0.00001 -0.00002 -0.00001 -0.00011 -0.00017 96 4XY 0.00000 0.00001 -0.00003 -0.00001 0.00006 97 4XZ -0.00004 0.00000 0.00003 -0.00001 0.00000 98 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 99 11 H 1S 0.00011 -0.00002 -0.00008 -0.00003 -0.00016 100 2S -0.00044 -0.00017 0.00006 -0.00040 -0.00043 101 12 H 1S -0.00004 -0.00001 0.00002 0.00005 0.00012 102 2S -0.00019 0.00004 0.00017 0.00052 0.00088 103 13 H 1S 0.00002 0.00001 -0.00001 -0.00008 -0.00010 104 2S 0.00013 0.00000 -0.00027 -0.00006 0.00003 105 14 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 106 2S -0.00008 0.00010 -0.00027 -0.00006 -0.00002 107 15 C 1S 0.00001 0.00000 -0.00014 0.69897 0.70556 108 2S 0.00022 0.00016 -0.00042 0.03454 0.03608 109 2PX 0.00025 0.00004 0.00001 0.00033 0.00027 110 2PY -0.00014 -0.00006 -0.00013 -0.00018 0.00017 111 2PZ 0.00018 0.00004 0.00001 0.00059 0.00072 112 3S -0.00209 -0.00055 0.00097 -0.00785 -0.02205 113 3PX -0.00105 0.00004 0.00065 0.00011 -0.00052 114 3PY 0.00067 0.00024 0.00051 0.00069 -0.00572 115 3PZ -0.00090 0.00007 0.00076 -0.00110 -0.00435 116 4XX 0.00014 0.00002 0.00006 -0.00633 -0.00609 117 4YY 0.00012 -0.00006 -0.00004 -0.00636 -0.00574 118 4ZZ 0.00007 0.00000 -0.00005 -0.00628 -0.00599 119 4XY -0.00008 -0.00005 0.00004 -0.00008 0.00005 120 4XZ 0.00009 0.00001 0.00016 0.00016 0.00012 121 4YZ -0.00006 -0.00005 0.00000 0.00011 0.00002 122 16 H 1S 0.00010 0.00009 0.00006 -0.00022 -0.00016 123 2S 0.00004 0.00011 0.00033 0.00145 0.00018 124 17 C 1S -0.00001 0.00001 -0.00014 0.70518 -0.69935 125 2S -0.00001 0.00027 -0.00042 0.03486 -0.03577 126 2PX 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146 3S 0.01241 0.00408 0.00167 0.00068 0.00466 147 3PX -0.00040 -0.00003 0.00058 -0.00050 -0.00093 148 3PY 0.00032 0.00020 -0.00011 -0.00053 0.00056 149 3PZ -0.00014 -0.00003 0.00044 -0.00018 -0.00017 150 4XX -0.00777 -0.00264 -0.00017 -0.00020 -0.00038 151 4YY -0.00784 -0.00272 -0.00050 -0.00006 -0.00044 152 4ZZ -0.00778 -0.00264 -0.00007 -0.00015 -0.00042 153 4XY -0.00002 0.00000 -0.00018 0.00006 0.00013 154 4XZ -0.00003 -0.00003 -0.00018 -0.00029 -0.00034 155 4YZ -0.00001 0.00000 -0.00016 0.00007 0.00012 156 20 O 1S -0.32290 0.93873 -0.00008 -0.00005 0.00016 157 2S -0.00830 0.02434 -0.00007 -0.00003 0.00050 158 2PX 0.00007 -0.00019 -0.00008 0.00008 -0.00004 159 2PY 0.00029 -0.00081 0.00000 -0.00003 -0.00003 160 2PZ 0.00006 -0.00013 -0.00006 0.00006 -0.00002 161 3S -0.00441 0.01229 0.00167 0.00072 -0.00466 162 3PX 0.00022 -0.00034 0.00058 -0.00050 0.00092 163 3PY 0.00004 -0.00037 0.00011 0.00052 0.00057 164 3PZ 0.00006 -0.00013 0.00044 -0.00018 0.00017 165 4XX 0.00270 -0.00776 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0.01094 121 4YZ 0.01430 122 16 H 1S 0.53223 123 2S 0.29826 124 17 C 1S 1.99238 125 2S 0.70395 126 2PX 0.58744 127 2PY 0.75204 128 2PZ 0.65504 129 3S 0.50408 130 3PX 0.23750 131 3PY 0.17147 132 3PZ 0.27952 133 4XX -0.00693 134 4YY 0.00816 135 4ZZ -0.00343 136 4XY 0.01082 137 4XZ 0.01094 138 4YZ 0.01430 139 18 H 1S 0.53224 140 2S 0.29826 141 19 O 1S 1.99238 142 2S 0.89918 143 2PX 0.93240 144 2PY 0.94936 145 2PZ 1.01545 146 3S 1.02323 147 3PX 0.52032 148 3PY 0.56560 149 3PZ 0.58454 150 4XX 0.00086 151 4YY -0.00163 152 4ZZ -0.00654 153 4XY 0.00754 154 4XZ 0.00382 155 4YZ 0.00628 156 20 O 1S 1.99238 157 2S 0.89917 158 2PX 0.93242 159 2PY 0.94930 160 2PZ 1.01550 161 3S 1.02324 162 3PX 0.52034 163 3PY 0.56555 164 3PZ 0.58458 165 4XX 0.00086 166 4YY -0.00162 167 4ZZ -0.00654 168 4XY 0.00754 169 4XZ 0.00382 170 4YZ 0.00628 171 21 C 1S 1.99201 172 2S 0.71310 173 2PX 0.70869 174 2PY 0.51737 175 2PZ 0.73271 176 3S 0.47411 177 3PX 0.23614 178 3PY 0.10667 179 3PZ 0.25031 180 4XX 0.01193 181 4YY 0.00118 182 4ZZ 0.01379 183 4XY 0.01803 184 4XZ 0.00776 185 4YZ 0.01627 186 22 H 1S 0.53862 187 2S 0.30640 188 23 H 1S 0.53904 189 2S 0.31147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926772 0.511317 -0.044498 0.551190 0.368706 -0.050672 2 C 0.511317 5.029736 -0.023853 -0.044495 -0.053714 0.006254 3 C -0.044498 -0.023853 5.029744 0.511350 0.006254 -0.053713 4 C 0.551190 -0.044495 0.511350 4.926686 -0.050671 0.368703 5 H 0.368706 -0.053714 0.006254 -0.050671 0.622236 -0.007451 6 H -0.050672 0.006254 -0.053713 0.368703 -0.007451 0.622236 7 C -0.021557 0.375295 -0.035375 -0.030722 0.005456 -0.000188 8 H 0.003920 -0.034003 0.001754 0.000943 -0.000192 0.000016 9 H -0.006117 -0.038346 0.002047 0.002115 -0.000043 0.000006 10 C -0.030722 -0.035369 0.375302 -0.021562 -0.000187 0.005456 11 H 0.000943 0.001752 -0.034010 0.003918 0.000016 -0.000192 12 H 0.002113 0.002049 -0.038346 -0.006112 0.000006 -0.000043 13 H 0.007152 0.000206 0.363143 -0.041429 -0.000136 -0.007465 14 H -0.041428 0.363142 0.000206 0.007153 -0.007465 -0.000136 15 C -0.033015 -0.011954 0.159166 -0.034443 -0.000002 0.001183 16 H 0.002522 0.001797 -0.031335 -0.006345 0.000003 0.000552 17 C -0.034477 0.159202 -0.011953 -0.032995 0.001183 -0.000001 18 H -0.006345 -0.031340 0.001797 0.002519 0.000553 0.000003 19 O 0.000993 -0.000632 -0.021079 0.001072 0.000002 -0.000032 20 O 0.001073 -0.021091 -0.000631 0.000993 -0.000032 0.000002 21 C -0.000148 0.000315 0.000315 -0.000148 0.000000 0.000000 22 H 0.000013 -0.000132 -0.000132 0.000013 0.000000 0.000000 23 H -0.000070 0.000909 0.000908 -0.000070 0.000000 0.000000 7 8 9 10 11 12 1 C -0.021557 0.003920 -0.006117 -0.030722 0.000943 0.002113 2 C 0.375295 -0.034003 -0.038346 -0.035369 0.001752 0.002049 3 C -0.035375 0.001754 0.002047 0.375302 -0.034010 -0.038346 4 C -0.030722 0.000943 0.002115 -0.021562 0.003918 -0.006112 5 H 0.005456 -0.000192 -0.000043 -0.000187 0.000016 0.000006 6 H -0.000188 0.000016 0.000006 0.005456 -0.000192 -0.000043 7 C 5.061505 0.352025 0.372525 0.339173 -0.030478 -0.032923 8 H 0.352025 0.608703 -0.040771 -0.030481 -0.014024 0.004662 9 H 0.372525 -0.040771 0.604313 -0.032921 0.004663 -0.013179 10 C 0.339173 -0.030481 -0.032921 5.061512 0.352019 0.372524 11 H -0.030478 -0.014024 0.004663 0.352019 0.608709 -0.040776 12 H -0.032923 0.004662 -0.013179 0.372524 -0.040776 0.604331 13 H 0.005445 -0.000175 -0.000125 -0.049999 -0.000702 -0.000811 14 H -0.049997 -0.000704 -0.000809 0.005445 -0.000175 -0.000125 15 C -0.018644 0.001400 0.000377 -0.009652 -0.012459 0.002675 16 H 0.000292 -0.000069 0.000006 0.001367 0.000687 -0.000098 17 C -0.009660 -0.012445 0.002675 -0.018635 0.001401 0.000377 18 H 0.001370 0.000686 -0.000098 0.000292 -0.000069 0.000006 19 O 0.001089 -0.000047 -0.000035 -0.007173 0.016362 0.000097 20 O -0.007164 0.016349 0.000097 0.001087 -0.000047 -0.000035 21 C -0.000419 -0.000779 -0.000022 -0.000420 -0.000780 -0.000022 22 H 0.000098 0.000316 -0.000002 0.000098 0.000316 -0.000002 23 H 0.000554 -0.001631 0.000046 0.000556 -0.001633 0.000046 13 14 15 16 17 18 1 C 0.007152 -0.041428 -0.033015 0.002522 -0.034477 -0.006345 2 C 0.000206 0.363142 -0.011954 0.001797 0.159202 -0.031340 3 C 0.363143 0.000206 0.159166 -0.031335 -0.011953 0.001797 4 C -0.041429 0.007153 -0.034443 -0.006345 -0.032995 0.002519 5 H -0.000136 -0.007465 -0.000002 0.000003 0.001183 0.000553 6 H -0.007465 -0.000136 0.001183 0.000552 -0.000001 0.000003 7 C 0.005445 -0.049997 -0.018644 0.000292 -0.009660 0.001370 8 H -0.000175 -0.000704 0.001400 -0.000069 -0.012445 0.000686 9 H -0.000125 -0.000809 0.000377 0.000006 0.002675 -0.000098 10 C -0.049999 0.005445 -0.009652 0.001367 -0.018635 0.000292 11 H -0.000702 -0.000175 -0.012459 0.000687 0.001401 -0.000069 12 H -0.000811 -0.000125 0.002675 -0.000098 0.000377 0.000006 13 H 0.610283 -0.000004 -0.014279 -0.001369 0.001869 -0.000049 14 H -0.000004 0.610277 0.001872 -0.000049 -0.014298 -0.001374 15 C -0.014279 0.001872 4.956484 0.382444 0.452939 -0.039914 16 H -0.001369 -0.000049 0.382444 0.551269 -0.039914 -0.001044 17 C 0.001869 -0.014298 0.452939 -0.039914 4.956508 0.382447 18 H -0.000049 -0.001374 -0.039914 -0.001044 0.382447 0.551292 19 O 0.001400 -0.000023 0.209171 -0.037953 -0.032246 0.002415 20 O -0.000023 0.001403 -0.032242 0.002415 0.209156 -0.037960 21 C -0.000094 -0.000094 -0.052124 0.005572 -0.052127 0.005572 22 H 0.000001 0.000001 0.003053 0.000111 0.003053 0.000111 23 H 0.000011 0.000011 0.005197 -0.000368 0.005197 -0.000368 19 20 21 22 23 1 C 0.000993 0.001073 -0.000148 0.000013 -0.000070 2 C -0.000632 -0.021091 0.000315 -0.000132 0.000909 3 C -0.021079 -0.000631 0.000315 -0.000132 0.000908 4 C 0.001072 0.000993 -0.000148 0.000013 -0.000070 5 H 0.000002 -0.000032 0.000000 0.000000 0.000000 6 H -0.000032 0.000002 0.000000 0.000000 0.000000 7 C 0.001089 -0.007164 -0.000419 0.000098 0.000554 8 H -0.000047 0.016349 -0.000779 0.000316 -0.001631 9 H -0.000035 0.000097 -0.000022 -0.000002 0.000046 10 C -0.007173 0.001087 -0.000420 0.000098 0.000556 11 H 0.016362 -0.000047 -0.000780 0.000316 -0.001633 12 H 0.000097 -0.000035 -0.000022 -0.000002 0.000046 13 H 0.001400 -0.000023 -0.000094 0.000001 0.000011 14 H -0.000023 0.001403 -0.000094 0.000001 0.000011 15 C 0.209171 -0.032242 -0.052124 0.003053 0.005197 16 H -0.037953 0.002415 0.005572 0.000111 -0.000368 17 C -0.032246 0.209156 -0.052127 0.003053 0.005197 18 H 0.002415 -0.037960 0.005572 0.000111 -0.000368 19 O 8.238489 -0.040238 0.246438 -0.037524 -0.047734 20 O -0.040238 8.238527 0.246439 -0.037524 -0.047737 21 C 0.246438 0.246439 4.680539 0.364828 0.357228 22 H -0.037524 -0.037524 0.364828 0.610376 -0.062047 23 H -0.047734 -0.047737 0.357228 -0.062047 0.641502 Mulliken charges: 1 1 C -0.107668 2 C -0.157045 3 C -0.157062 4 C -0.107665 5 H 0.115478 6 H 0.115481 7 C -0.277700 8 H 0.144547 9 H 0.143596 10 C -0.277706 11 H 0.144559 12 H 0.143585 13 H 0.127151 14 H 0.127172 15 C 0.082767 16 H 0.169506 17 C 0.082743 18 H 0.169497 19 O -0.492810 20 O -0.492820 21 C 0.199929 22 H 0.154977 23 H 0.149491 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007810 2 C -0.029873 3 C -0.029912 4 C 0.007816 7 C 0.010443 10 C 0.010437 15 C 0.252272 17 C 0.252240 19 O -0.492810 20 O -0.492820 21 C 0.504397 APT charges: 1 1 C -0.484371 2 C -0.592817 3 C -0.592928 4 C -0.484332 5 H 0.584551 6 H 0.584577 7 C -0.861244 8 H 0.334957 9 H 0.546147 10 C -0.861221 11 H 0.334923 12 H 0.546149 13 H 0.460242 14 H 0.460111 15 C -0.365234 16 H 0.517965 17 C -0.365178 18 H 0.518009 19 O -0.345486 20 O -0.345500 21 C -0.539853 22 H 0.630585 23 H 0.319946 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100180 2 C -0.132705 3 C -0.132686 4 C 0.100245 7 C 0.019860 10 C 0.019851 15 C 0.152731 17 C 0.152831 19 O -0.345486 20 O -0.345500 21 C 0.410678 Electronic spatial extent (au): = 1390.8075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3102 Y= 0.0001 Z= -0.2099 Tot= 0.3745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8585 YY= -66.1589 ZZ= -61.7279 XY= -0.0001 XZ= 2.6006 YZ= -0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2767 YY= -1.5771 ZZ= 2.8538 XY= -0.0001 XZ= 2.6006 YZ= -0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8769 YYY= 0.0044 ZZZ= -2.9511 XYY= -5.2681 XXY= -0.0051 XXZ= 1.4963 XZZ= 3.9434 YZZ= -0.0012 YYZ= -5.0908 XYZ= -0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5587 YYYY= -454.7140 ZZZZ= -407.1478 XXXY= -0.0091 XXXZ= 19.5266 YYYX= 0.0059 YYYZ= -0.0045 ZZZX= -0.3734 ZZZY= 0.0071 XXYY= -253.5415 XXZZ= -216.4243 YYZZ= -137.9496 XXYZ= -0.0072 YYXZ= 3.5035 ZZXY= 0.0026 N-N= 6.604992548242D+02 E-N=-2.486052638830D+03 KE= 4.958096878865D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170430 29.026842 2 O -19.170424 29.026956 3 O -10.293250 15.889667 4 O -10.241237 15.882509 5 O -10.240709 15.893946 6 O -10.188200 15.891535 7 O -10.188175 15.884951 8 O -10.180507 15.882656 9 O -10.180311 15.889291 10 O -10.166795 15.876190 11 O -10.166282 15.886106 12 O -1.088070 2.283542 13 O -0.999378 2.767629 14 O -0.835090 1.394707 15 O -0.760564 1.677536 16 O -0.734135 1.497494 17 O -0.732317 1.513685 18 O -0.641316 1.900754 19 O -0.612377 1.610816 20 O -0.599427 1.542421 21 O -0.587124 1.401528 22 O -0.527546 1.247090 23 O -0.511450 1.103871 24 O -0.493560 1.049625 25 O -0.470957 1.359546 26 O -0.443157 1.027886 27 O -0.442925 1.608477 28 O -0.434990 1.690076 29 O -0.406472 1.392591 30 O -0.399573 1.219052 31 O -0.388393 1.811895 32 O -0.385878 1.223216 33 O -0.372173 1.422826 34 O -0.355794 1.385024 35 O -0.347151 2.473928 36 O -0.324462 1.482201 37 O -0.317522 1.405746 38 O -0.313651 1.774106 39 O -0.279431 1.502791 40 O -0.202600 1.352159 41 O -0.183884 1.751978 42 V 0.000742 1.510808 43 V 0.017748 1.637664 44 V 0.080534 0.954755 45 V 0.107047 1.041313 46 V 0.113924 1.991200 47 V 0.120983 0.961798 48 V 0.125971 1.514011 49 V 0.132784 1.334359 50 V 0.144520 1.274226 51 V 0.146388 1.254151 52 V 0.164478 1.924911 53 V 0.168396 1.646649 54 V 0.175848 1.299195 55 V 0.191585 1.262813 56 V 0.192294 1.997702 57 V 0.203080 1.233071 58 V 0.228770 1.228841 59 V 0.235371 1.167256 60 V 0.242936 1.427129 61 V 0.252975 1.464766 62 V 0.309592 1.689247 63 V 0.313843 1.508019 64 V 0.327898 1.919390 65 V 0.358492 2.545070 66 V 0.437470 1.981489 67 V 0.471548 1.808774 68 V 0.475895 1.813586 69 V 0.493250 1.677340 70 V 0.513318 2.067292 71 V 0.522672 1.954823 72 V 0.542362 2.476077 73 V 0.544423 1.920765 74 V 0.552831 1.951780 75 V 0.561823 2.277029 76 V 0.574666 2.142429 77 V 0.605503 2.269595 78 V 0.618995 1.980558 79 V 0.636773 1.989842 80 V 0.646221 2.490704 81 V 0.677821 2.473496 82 V 0.688271 2.500662 83 V 0.708618 2.479228 84 V 0.722646 2.481095 85 V 0.745066 2.569324 86 V 0.771371 2.526431 87 V 0.778579 2.228722 88 V 0.801062 2.668614 89 V 0.807663 2.458853 90 V 0.816149 2.575292 91 V 0.834043 2.514477 92 V 0.850862 2.703695 93 V 0.851661 2.261005 94 V 0.856987 2.778695 95 V 0.881758 2.806349 96 V 0.882716 2.627010 97 V 0.888656 2.727396 98 V 0.893914 2.460832 99 V 0.896016 2.577738 100 V 0.914006 2.683346 101 V 0.924720 2.584096 102 V 0.941922 2.582424 103 V 0.952608 2.695530 104 V 1.007922 2.239659 105 V 1.014810 2.432019 106 V 1.026744 2.835756 107 V 1.038010 2.336793 108 V 1.097712 3.176057 109 V 1.098682 2.941688 110 V 1.129620 2.461271 111 V 1.187425 2.701433 112 V 1.188686 3.037069 113 V 1.223304 2.411587 114 V 1.236772 2.496507 115 V 1.281806 2.619819 116 V 1.292376 2.575818 117 V 1.378413 2.658465 118 V 1.379649 2.833371 119 V 1.428266 2.612396 120 V 1.444519 2.590202 121 V 1.451032 2.632993 122 V 1.482571 2.611911 123 V 1.502835 2.854375 124 V 1.518757 2.815102 125 V 1.531077 2.760496 126 V 1.622129 2.793467 127 V 1.647165 2.765091 128 V 1.665557 2.877761 129 V 1.713889 2.911240 130 V 1.736660 2.905658 131 V 1.771976 2.929465 132 V 1.775584 3.074890 133 V 1.795628 3.099261 134 V 1.855920 3.223996 135 V 1.862761 3.107583 136 V 1.899404 3.317298 137 V 1.915629 3.229745 138 V 1.931447 3.860402 139 V 1.969232 3.391559 140 V 1.987826 3.402641 141 V 1.993983 3.617230 142 V 2.005383 3.415521 143 V 2.027556 3.666173 144 V 2.032424 3.533248 145 V 2.057497 3.452198 146 V 2.104191 3.470940 147 V 2.128640 3.540911 148 V 2.158793 3.709571 149 V 2.163822 3.695917 150 V 2.218061 3.479252 151 V 2.240117 3.497996 152 V 2.258268 3.596309 153 V 2.270203 3.523024 154 V 2.304366 3.965287 155 V 2.314296 3.629766 156 V 2.320765 3.612439 157 V 2.385429 3.744550 158 V 2.409815 3.825921 159 V 2.411506 3.714480 160 V 2.445136 3.898548 161 V 2.457709 3.856423 162 V 2.484121 3.901049 163 V 2.525452 3.951487 164 V 2.547662 4.030098 165 V 2.595624 4.300135 166 V 2.629192 4.422953 167 V 2.673313 4.227643 168 V 2.691297 4.250926 169 V 2.698574 4.367750 170 V 2.704162 4.335483 171 V 2.737022 4.261364 172 V 2.756543 4.301642 173 V 2.834019 4.415782 174 V 2.849202 4.641408 175 V 2.859957 4.635449 176 V 2.945384 4.770580 177 V 3.118539 4.888198 178 V 3.142363 4.867334 179 V 4.014564 10.856324 180 V 4.145382 10.684718 181 V 4.149636 10.153415 182 V 4.251752 10.325598 183 V 4.276328 10.302854 184 V 4.373857 10.564996 185 V 4.412399 10.414778 186 V 4.468009 10.422311 187 V 4.512098 10.458766 188 V 4.677925 10.784276 189 V 4.941036 11.865243 Total kinetic energy from orbitals= 4.958096878865D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.517 0.000 175.136 1.187 0.008 128.424 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018782363 -0.018694287 0.000407881 2 6 0.019839426 -0.001092669 -0.007044545 3 6 0.019815313 0.001104028 -0.007026952 4 6 -0.018766014 0.018698041 0.000425757 5 1 0.000351763 0.000820840 -0.002242778 6 1 0.000352008 -0.000820158 -0.002241999 7 6 0.000894105 0.008978757 0.012547152 8 1 -0.008481743 -0.000238523 -0.003089195 9 1 0.004650213 -0.001710329 -0.004546679 10 6 0.000894249 -0.008988237 0.012543165 11 1 -0.008484296 0.000242321 -0.003087584 12 1 0.004647420 0.001713004 -0.004544601 13 1 -0.004466685 -0.000259935 0.000200414 14 1 -0.004485520 0.000270777 0.000214346 15 6 0.001346705 -0.021289379 0.022369536 16 1 0.003595740 0.005363624 -0.009569077 17 6 0.001329988 0.021252064 0.022396337 18 1 0.003582906 -0.005353492 -0.009571962 19 8 0.007540137 0.017448390 -0.001526329 20 8 0.007546610 -0.017449353 -0.001531607 21 6 -0.021048411 0.000007581 -0.021551087 22 1 0.000675381 -0.000002627 0.008315407 23 1 0.007453067 -0.000000438 -0.001845597 ------------------------------------------------------------------- Cartesian Forces: Max 0.022396337 RMS 0.010083407 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015343033 RMS 0.003646449 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02367 0.02511 Eigenvalues --- 0.02913 0.03109 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04292 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05787 0.06217 0.06465 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15494 0.16233 Eigenvalues --- 0.16925 0.18887 0.23095 0.23916 0.25540 Eigenvalues --- 0.26083 0.27580 0.28274 0.29851 0.30386 Eigenvalues --- 0.31019 0.32082 0.33255 0.33974 0.35165 Eigenvalues --- 0.35185 0.36042 0.36146 0.38805 0.38928 Eigenvalues --- 0.40716 0.40998 0.43347 Eigenvectors required to have negative eigenvalues: R6 R10 D77 D79 D82 1 -0.55207 -0.55206 0.18643 -0.18641 -0.13881 D86 R20 D75 D73 D4 1 0.13881 0.13838 0.11765 -0.11765 -0.11478 RFO step: Lambda0=4.443711946D-03 Lambda=-1.42284595D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03190735 RMS(Int)= 0.00050417 Iteration 2 RMS(Cart)= 0.00052622 RMS(Int)= 0.00021445 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62797 0.01534 0.00000 -0.00357 -0.00382 2.62416 R2 2.65758 -0.01366 0.00000 -0.00168 -0.00220 2.65539 R3 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R4 2.84862 0.00305 0.00000 0.00835 0.00847 2.85709 R5 2.05898 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R6 4.05202 0.00078 0.00000 0.17513 0.17529 4.22731 R7 2.62798 0.01534 0.00000 -0.00358 -0.00383 2.62415 R8 2.84861 0.00305 0.00000 0.00834 0.00847 2.85708 R9 2.05900 -0.00041 0.00000 -0.00085 -0.00085 2.05815 R10 4.05250 0.00078 0.00000 0.17515 0.17532 4.22782 R11 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R12 2.09493 -0.00748 0.00000 -0.01617 -0.01602 2.07892 R13 2.09784 -0.00670 0.00000 -0.01456 -0.01456 2.08328 R14 2.91201 0.00339 0.00000 0.02076 0.02069 2.93269 R15 4.29190 0.00203 0.00000 0.05761 0.05768 4.34958 R16 2.09494 -0.00749 0.00000 -0.01617 -0.01602 2.07892 R17 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08328 R18 4.29206 0.00202 0.00000 0.05759 0.05765 4.34971 R19 2.02846 0.00229 0.00000 0.00379 0.00379 2.03225 R20 2.64719 0.00409 0.00000 -0.01752 -0.01697 2.63022 R21 2.66903 -0.00857 0.00000 -0.02612 -0.02632 2.64271 R22 2.02846 0.00230 0.00000 0.00380 0.00380 2.03226 R23 2.66902 -0.00856 0.00000 -0.02609 -0.02629 2.64273 R24 2.74457 -0.01321 0.00000 -0.03745 -0.03750 2.70708 R25 2.74457 -0.01321 0.00000 -0.03745 -0.03750 2.70706 R26 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R27 2.07410 -0.00233 0.00000 -0.00115 -0.00142 2.07268 A1 2.05846 -0.00022 0.00000 0.00588 0.00565 2.06411 A2 2.11455 -0.00009 0.00000 -0.00848 -0.00856 2.10599 A3 2.09700 -0.00005 0.00000 -0.00222 -0.00237 2.09463 A4 2.09759 -0.00051 0.00000 0.00065 0.00115 2.09873 A5 2.10641 -0.00134 0.00000 -0.01238 -0.01280 2.09361 A6 1.66909 0.00668 0.00000 0.03126 0.03104 1.70013 A7 2.00372 0.00024 0.00000 0.01003 0.00998 2.01371 A8 1.69730 -0.00309 0.00000 -0.03400 -0.03406 1.66324 A9 1.71055 0.00005 0.00000 0.00511 0.00561 1.71617 A10 2.09763 -0.00051 0.00000 0.00065 0.00115 2.09878 A11 2.10637 -0.00134 0.00000 -0.01238 -0.01279 2.09358 A12 1.66900 0.00669 0.00000 0.03127 0.03104 1.70004 A13 2.00368 0.00024 0.00000 0.01006 0.01001 2.01368 A14 1.69707 -0.00309 0.00000 -0.03397 -0.03404 1.66303 A15 1.71100 0.00004 0.00000 0.00498 0.00549 1.71649 A16 2.05849 -0.00022 0.00000 0.00589 0.00566 2.06415 A17 2.09698 -0.00005 0.00000 -0.00221 -0.00237 2.09462 A18 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10597 A19 1.91821 -0.00015 0.00000 0.00340 0.00378 1.92200 A20 1.88374 0.00038 0.00000 -0.00509 -0.00513 1.87860 A21 1.96885 -0.00115 0.00000 -0.00093 -0.00130 1.96756 A22 1.84595 -0.00035 0.00000 -0.00170 -0.00183 1.84413 A23 1.93015 0.00093 0.00000 0.00724 0.00705 1.93721 A24 1.91229 0.00039 0.00000 -0.00332 -0.00304 1.90925 A25 2.14656 -0.00067 0.00000 0.00472 0.00486 2.15142 A26 1.96885 -0.00116 0.00000 -0.00094 -0.00131 1.96755 A27 1.91819 -0.00015 0.00000 0.00340 0.00378 1.92198 A28 1.88377 0.00038 0.00000 -0.00509 -0.00513 1.87864 A29 1.93016 0.00093 0.00000 0.00724 0.00706 1.93722 A30 1.91229 0.00039 0.00000 -0.00332 -0.00303 1.90925 A31 1.84594 -0.00035 0.00000 -0.00170 -0.00183 1.84412 A32 2.14656 -0.00067 0.00000 0.00472 0.00486 2.15142 A33 1.53286 0.00304 0.00000 0.00497 0.00430 1.53716 A34 1.88095 -0.00064 0.00000 -0.00873 -0.00867 1.87228 A35 1.79123 0.00539 0.00000 0.01993 0.01977 1.81100 A36 2.30119 -0.00511 0.00000 -0.03758 -0.03737 2.26382 A37 1.94094 0.00391 0.00000 0.03389 0.03379 1.97473 A38 1.90598 -0.00242 0.00000 -0.00154 -0.00169 1.90429 A39 1.88086 -0.00062 0.00000 -0.00865 -0.00860 1.87227 A40 1.53317 0.00302 0.00000 0.00489 0.00423 1.53740 A41 1.79120 0.00538 0.00000 0.01994 0.01978 1.81098 A42 2.30111 -0.00511 0.00000 -0.03757 -0.03736 2.26375 A43 1.90599 -0.00243 0.00000 -0.00156 -0.00171 1.90428 A44 1.94089 0.00391 0.00000 0.03389 0.03380 1.97469 A45 1.87452 0.00012 0.00000 -0.00452 -0.00452 1.87000 A46 1.87452 0.00012 0.00000 -0.00452 -0.00452 1.87000 A47 1.86179 0.00452 0.00000 0.01074 0.01080 1.87259 A48 1.88855 0.00114 0.00000 0.01767 0.01731 1.90586 A49 1.89787 -0.00030 0.00000 0.00782 0.00758 1.90545 A50 1.88855 0.00115 0.00000 0.01767 0.01731 1.90587 A51 1.89787 -0.00031 0.00000 0.00781 0.00757 1.90545 A52 2.02283 -0.00536 0.00000 -0.05672 -0.05652 1.96631 A53 1.07244 -0.00008 0.00000 -0.00571 -0.00590 1.06654 A54 1.81221 -0.00011 0.00000 -0.00101 -0.00103 1.81118 A55 1.81205 -0.00011 0.00000 -0.00101 -0.00102 1.81103 D1 -0.61620 -0.00369 0.00000 0.00951 0.00933 -0.60687 D2 2.95400 0.00062 0.00000 0.01169 0.01140 2.96540 D3 1.16006 -0.00334 0.00000 -0.01118 -0.01149 1.14857 D4 2.69889 -0.00134 0.00000 0.04105 0.04103 2.73993 D5 -0.01409 0.00298 0.00000 0.04323 0.04310 0.02901 D6 -1.80804 -0.00098 0.00000 0.02036 0.02022 -1.78782 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -2.96995 0.00233 0.00000 0.03187 0.03214 -2.93781 D9 2.96990 -0.00233 0.00000 -0.03186 -0.03213 2.93777 D10 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D11 2.74990 0.00349 0.00000 0.00002 0.00003 2.74993 D12 -1.52807 0.00320 0.00000 -0.00302 -0.00298 -1.53106 D13 0.58712 0.00322 0.00000 -0.01128 -0.01109 0.57603 D14 -0.79637 -0.00094 0.00000 -0.00716 -0.00718 -0.80356 D15 1.20884 -0.00123 0.00000 -0.01020 -0.01020 1.19864 D16 -2.95915 -0.00121 0.00000 -0.01846 -0.01831 -2.97746 D17 0.98956 -0.00238 0.00000 -0.01612 -0.01586 0.97369 D18 2.99477 -0.00267 0.00000 -0.01915 -0.01888 2.97589 D19 -1.17322 -0.00265 0.00000 -0.02741 -0.02699 -1.20021 D20 -1.01697 0.00249 0.00000 0.01742 0.01717 -0.99981 D21 1.31385 -0.00196 0.00000 -0.02336 -0.02342 1.29044 D22 -3.02758 0.00299 0.00000 0.01345 0.01351 -3.01408 D23 1.10279 0.00276 0.00000 0.01805 0.01766 1.12045 D24 -2.84956 -0.00168 0.00000 -0.02272 -0.02293 -2.87249 D25 -0.90782 0.00326 0.00000 0.01409 0.01400 -0.89382 D26 3.13473 0.00234 0.00000 0.02200 0.02169 -3.12677 D27 -0.81763 -0.00211 0.00000 -0.01877 -0.01890 -0.83653 D28 1.12412 0.00284 0.00000 0.01803 0.01803 1.14214 D29 0.61610 0.00369 0.00000 -0.00952 -0.00934 0.60677 D30 -2.69895 0.00134 0.00000 -0.04105 -0.04103 -2.73999 D31 -2.95424 -0.00061 0.00000 -0.01159 -0.01129 -2.96553 D32 0.01389 -0.00297 0.00000 -0.04312 -0.04299 -0.02910 D33 -1.15983 0.00333 0.00000 0.01114 0.01144 -1.14839 D34 1.80830 0.00098 0.00000 -0.02040 -0.02025 1.78804 D35 -0.58679 -0.00322 0.00000 0.01127 0.01109 -0.57570 D36 -2.74956 -0.00349 0.00000 -0.00003 -0.00004 -2.74959 D37 1.52842 -0.00320 0.00000 0.00301 0.00297 1.53140 D38 2.95962 0.00120 0.00000 0.01835 0.01820 2.97781 D39 0.79685 0.00093 0.00000 0.00705 0.00708 0.80392 D40 -1.20836 0.00122 0.00000 0.01009 0.01009 -1.19827 D41 1.17331 0.00265 0.00000 0.02743 0.02700 1.20032 D42 -0.98945 0.00239 0.00000 0.01613 0.01588 -0.97357 D43 -2.99466 0.00267 0.00000 0.01917 0.01889 -2.97577 D44 -1.31401 0.00196 0.00000 0.02336 0.02343 -1.29059 D45 1.01679 -0.00249 0.00000 -0.01741 -0.01715 0.99964 D46 3.02745 -0.00299 0.00000 -0.01345 -0.01350 3.01394 D47 2.84943 0.00168 0.00000 0.02271 0.02292 2.87235 D48 -1.10295 -0.00276 0.00000 -0.01805 -0.01766 -1.12061 D49 0.90770 -0.00326 0.00000 -0.01410 -0.01401 0.89369 D50 0.81750 0.00211 0.00000 0.01878 0.01890 0.83640 D51 -3.13488 -0.00234 0.00000 -0.02199 -0.02168 3.12663 D52 -1.12423 -0.00284 0.00000 -0.01803 -0.01803 -1.14226 D53 -1.72149 0.00041 0.00000 -0.02542 -0.02544 -1.74693 D54 2.53257 0.00023 0.00000 -0.02020 -0.02029 2.51229 D55 0.46365 -0.00052 0.00000 -0.01906 -0.01931 0.44433 D56 -0.00020 0.00000 0.00000 0.00001 0.00001 -0.00020 D57 2.15595 -0.00034 0.00000 0.00922 0.00937 2.16532 D58 -2.09913 0.00001 0.00000 0.00938 0.00943 -2.08970 D59 -2.15638 0.00034 0.00000 -0.00921 -0.00936 -2.16574 D60 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D61 2.02787 0.00035 0.00000 0.00017 0.00007 2.02794 D62 2.09869 -0.00001 0.00000 -0.00937 -0.00942 2.08927 D63 -2.02834 -0.00035 0.00000 -0.00016 -0.00006 -2.02840 D64 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00023 D65 -0.50852 0.00079 0.00000 0.02371 0.02385 -0.48467 D66 1.20895 0.00071 0.00000 0.02211 0.02221 1.23115 D67 1.72187 -0.00041 0.00000 0.02540 0.02542 1.74729 D68 -0.46326 0.00052 0.00000 0.01905 0.01930 -0.44395 D69 -2.53218 -0.00023 0.00000 0.02018 0.02027 -2.51191 D70 0.50835 -0.00079 0.00000 -0.02371 -0.02384 0.48450 D71 -1.20939 -0.00071 0.00000 -0.02210 -0.02220 -1.23159 D72 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D73 -1.80679 -0.00098 0.00000 0.02201 0.02170 -1.78510 D74 1.93347 0.00479 0.00000 0.01811 0.01786 1.95133 D75 1.80664 0.00098 0.00000 -0.02200 -0.02168 1.78495 D76 -0.00024 0.00000 0.00000 0.00002 0.00002 -0.00021 D77 -2.54316 0.00577 0.00000 -0.00387 -0.00381 -2.54697 D78 -1.93340 -0.00478 0.00000 -0.01809 -0.01784 -1.95124 D79 2.54291 -0.00576 0.00000 0.00393 0.00387 2.54678 D80 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D81 -1.95629 -0.00008 0.00000 0.01350 0.01347 -1.94282 D82 2.71082 -0.00651 0.00000 -0.00810 -0.00835 2.70247 D83 0.03615 0.00082 0.00000 0.01261 0.01252 0.04867 D84 1.95618 0.00009 0.00000 -0.01346 -0.01343 1.94275 D85 -0.03614 -0.00082 0.00000 -0.01265 -0.01257 -0.04871 D86 -2.71062 0.00651 0.00000 0.00806 0.00831 -2.70230 D87 -0.05718 -0.00152 0.00000 -0.02043 -0.02047 -0.07765 D88 -2.08562 -0.00575 0.00000 -0.05527 -0.05559 -2.14122 D89 1.98684 0.00038 0.00000 -0.00154 -0.00163 1.98520 D90 0.05718 0.00152 0.00000 0.02045 0.02048 0.07766 D91 2.08562 0.00575 0.00000 0.05529 0.05561 2.14123 D92 -1.98684 -0.00038 0.00000 0.00156 0.00165 -1.98519 D93 -1.56440 -0.00246 0.00000 -0.00748 -0.00743 -1.57183 D94 -0.45630 -0.00258 0.00000 -0.01373 -0.01388 -0.47017 D95 0.45646 0.00257 0.00000 0.01371 0.01386 0.47031 D96 1.56457 0.00246 0.00000 0.00745 0.00740 1.57197 D97 2.58762 0.00006 0.00000 0.00312 0.00322 2.59084 D98 -2.58745 -0.00006 0.00000 -0.00314 -0.00324 -2.59069 Item Value Threshold Converged? Maximum Force 0.015343 0.000450 NO RMS Force 0.003646 0.000300 NO Maximum Displacement 0.121876 0.001800 NO RMS Displacement 0.031910 0.001200 NO Predicted change in Energy=-4.916252D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072361 0.702996 -0.677689 2 6 0 -1.134865 1.360210 0.108125 3 6 0 -1.135335 -1.360187 0.107340 4 6 0 -2.072591 -0.702174 -0.678087 5 1 0 -2.656478 1.247144 -1.415807 6 1 0 -2.656922 -1.245700 -1.416494 7 6 0 -0.709904 0.775504 1.436054 8 1 0 0.275773 1.169470 1.724993 9 1 0 -1.412912 1.141350 2.202393 10 6 0 -0.710022 -0.776410 1.435558 11 1 0 0.275658 -1.170721 1.724023 12 1 0 -1.412907 -1.142640 2.201828 13 1 0 -0.999485 -2.435985 0.005382 14 1 0 -0.998519 2.435996 0.006740 15 6 0 0.689386 -0.695663 -1.003583 16 1 0 0.418993 -1.382468 -1.785707 17 6 0 0.689479 0.696190 -1.003181 18 1 0 0.419329 1.383430 -1.785010 19 8 0 1.746632 -1.153745 -0.211061 20 8 0 1.746818 1.153661 -0.210413 21 6 0 2.384101 -0.000247 0.350363 22 1 0 3.445317 -0.000260 0.067011 23 1 0 2.236925 -0.000534 1.437260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388644 0.000000 3 C 2.398127 2.720397 0.000000 4 C 1.405170 2.398100 1.388642 0.000000 5 H 1.087247 2.156492 3.381128 2.164485 0.000000 6 H 2.164478 3.381108 2.156480 1.087249 2.492844 7 C 2.515841 1.511909 2.551009 2.917197 3.484925 8 H 3.391786 2.154192 3.317709 3.846123 4.297529 9 H 2.986955 2.123951 3.274750 3.482947 3.827403 10 C 2.917263 2.551022 1.511903 2.515870 4.001717 11 H 3.846067 3.317577 2.154173 3.391746 4.929708 12 H 3.483227 3.274928 2.123971 2.987156 4.510523 13 H 3.386865 3.799998 1.089125 2.150532 4.281453 14 H 2.150550 1.089121 3.799979 3.386846 2.487134 15 C 3.112829 2.964862 2.237264 2.781099 3.890917 16 H 3.432741 3.677412 2.449501 2.810270 4.063276 17 C 2.780962 2.236997 2.965112 3.112899 3.416026 18 H 2.810279 2.449494 3.677689 3.432883 3.100883 19 O 4.271994 3.837301 2.906841 3.874080 5.157815 20 O 3.873960 2.906583 3.837603 4.272087 4.566259 21 C 4.627256 3.780562 3.780863 4.627366 5.484777 22 H 5.611944 4.778142 4.778431 5.612055 6.402083 23 H 4.851589 3.871330 3.871625 4.851693 5.800180 6 7 8 9 10 6 H 0.000000 7 C 4.001647 0.000000 8 H 4.929776 1.100115 0.000000 9 H 4.510201 1.102424 1.755095 0.000000 10 C 3.484947 1.551913 2.200458 2.181717 0.000000 11 H 4.297499 2.200466 2.340192 2.902719 1.100118 12 H 3.827590 2.181719 2.902562 2.283990 1.102424 13 H 2.487088 3.527654 4.193168 4.218425 2.209838 14 H 4.281446 2.209858 2.486021 2.582387 3.527648 15 C 3.416258 3.173984 3.330905 4.251183 2.813233 16 H 3.101013 4.038687 4.342571 5.062655 3.466776 17 C 3.891037 2.813260 2.799658 3.859264 3.174052 18 H 4.063429 3.466987 3.519448 4.394894 4.038862 19 O 4.566488 3.531226 3.362895 4.590745 2.981424 20 O 5.157954 2.981499 2.431053 3.975635 3.531353 21 C 5.484966 3.369478 2.775409 4.376136 3.369522 22 H 6.402284 4.443191 3.763401 5.428215 4.443217 23 H 5.800353 3.047300 2.301700 3.900082 3.047374 11 12 13 14 15 11 H 0.000000 12 H 1.755088 0.000000 13 H 2.486083 2.582253 0.000000 14 H 4.192970 4.218621 4.871981 0.000000 15 C 2.799409 3.859286 2.626599 3.698251 0.000000 16 H 3.519032 4.394748 2.515945 4.450042 1.075421 17 C 3.330803 4.251282 3.698692 2.626062 1.391853 18 H 4.342539 5.062904 4.450446 2.515662 2.237451 19 O 2.430762 3.975530 3.038445 4.524326 1.398463 20 O 3.362902 4.590834 4.524855 3.037830 2.273165 21 C 2.775336 4.376100 4.183359 4.182759 2.277901 22 H 3.763298 5.428150 5.068809 5.068200 3.037254 23 H 2.301769 3.900031 4.296050 4.295482 2.972507 16 17 18 19 20 16 H 0.000000 17 C 2.237483 0.000000 18 H 2.765898 1.075424 0.000000 19 O 2.072305 2.273167 3.267461 0.000000 20 O 3.267510 1.398473 2.072288 2.307406 0.000000 21 C 3.214806 2.277905 3.214764 1.432523 1.432517 22 H 3.808110 3.037268 3.808042 2.072048 2.072051 23 H 3.949953 2.972502 3.949941 2.070566 2.070555 21 22 23 21 C 0.000000 22 H 1.098393 0.000000 23 H 1.096816 1.826963 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 -2.067882 0.702926 -0.708098 2 6 0 -1.141806 1.360196 0.091097 3 6 0 -1.142212 -1.360201 0.090435 4 6 0 -2.068079 -0.702244 -0.708431 5 1 0 -2.641325 1.247027 -1.454572 6 1 0 -2.641712 -1.245818 -1.455146 7 6 0 -0.735989 0.775561 1.425033 8 1 0 0.245419 1.169561 1.728110 9 1 0 -1.449961 1.141430 2.181157 10 6 0 -0.736071 -0.776352 1.424610 11 1 0 0.245363 -1.170631 1.727250 12 1 0 -1.449904 -1.142560 2.180701 13 1 0 -1.004888 -2.436002 -0.009505 14 1 0 -1.004035 2.435979 -0.008367 15 6 0 0.698297 -0.695694 -0.994142 16 1 0 0.439202 -1.382542 -1.780043 17 6 0 0.698357 0.696159 -0.993805 18 1 0 0.439474 1.383356 -1.779475 19 8 0 1.744035 -1.153717 -0.186463 20 8 0 1.744167 1.153689 -0.185923 21 6 0 2.373336 -0.000180 0.384022 22 1 0 3.438520 -0.000185 0.115973 23 1 0 2.210532 -0.000418 1.468688 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063343 1.0592613 0.9900081 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 656.3062179819 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\exo\exo_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000025 0.006233 -0.000008 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=164757868. 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) = -500.486811790 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008270975 -0.006058076 0.001188696 2 6 0.008668573 -0.000585498 -0.003682424 3 6 0.008655392 0.000591059 -0.003671488 4 6 -0.008265701 0.006059259 0.001193784 5 1 0.000581405 0.000240083 -0.001146609 6 1 0.000581419 -0.000239955 -0.001146190 7 6 -0.000205926 0.002877492 0.004863467 8 1 -0.003326197 0.000540919 -0.001800892 9 1 0.001509581 -0.000581865 -0.001409506 10 6 -0.000206217 -0.002881064 0.004862352 11 1 -0.003327285 -0.000538675 -0.001799910 12 1 0.001508110 0.000583276 -0.001409029 13 1 -0.002389650 -0.000227230 0.000481362 14 1 -0.002400923 0.000231804 0.000489510 15 6 -0.000817575 -0.009583740 0.009125868 16 1 0.001637474 0.002792645 -0.004258892 17 6 -0.000822590 0.009567549 0.009139321 18 1 0.001630997 -0.002788599 -0.004259414 19 8 0.004065896 0.005752614 -0.001398505 20 8 0.004068184 -0.005752489 -0.001401556 21 6 -0.007258087 0.000003101 -0.007841012 22 1 0.000425174 -0.000000997 0.003743286 23 1 0.003958923 -0.000001613 0.000137781 ------------------------------------------------------------------- Cartesian Forces: Max 0.009583740 RMS 0.004108284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005766457 RMS 0.001410619 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02909 0.03108 0.03316 0.03320 0.03727 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05633 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09429 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15492 0.16237 Eigenvalues --- 0.16922 0.18900 0.23091 0.23913 0.25535 Eigenvalues --- 0.26075 0.27577 0.28270 0.29837 0.30386 Eigenvalues --- 0.31002 0.32081 0.33288 0.33984 0.35165 Eigenvalues --- 0.35185 0.36042 0.36146 0.38805 0.38927 Eigenvalues --- 0.40713 0.40997 0.43290 Eigenvectors required to have negative eigenvalues: R6 R10 D77 D79 D82 1 -0.55581 -0.55578 0.18265 -0.18262 -0.14310 D86 R20 D73 D75 D4 1 0.14310 0.13454 -0.11438 0.11438 -0.11015 RFO step: Lambda0=7.701830911D-04 Lambda=-3.69494233D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02754869 RMS(Int)= 0.00035409 Iteration 2 RMS(Cart)= 0.00034805 RMS(Int)= 0.00016686 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62416 0.00577 0.00000 -0.00475 -0.00488 2.61928 R2 2.65539 -0.00455 0.00000 0.00383 0.00356 2.65894 R3 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R4 2.85709 0.00125 0.00000 0.00510 0.00514 2.86224 R5 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R6 4.22731 0.00083 0.00000 0.12852 0.12865 4.35597 R7 2.62415 0.00576 0.00000 -0.00476 -0.00489 2.61927 R8 2.85708 0.00125 0.00000 0.00510 0.00514 2.86222 R9 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R10 4.22782 0.00083 0.00000 0.12848 0.12862 4.35644 R11 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R12 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R13 2.08328 -0.00214 0.00000 -0.00675 -0.00675 2.07653 R14 2.93269 0.00133 0.00000 0.01206 0.01198 2.94468 R15 4.34958 0.00153 0.00000 0.07388 0.07388 4.42346 R16 2.07892 -0.00230 0.00000 -0.00846 -0.00847 2.07046 R17 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R18 4.34971 0.00153 0.00000 0.07382 0.07382 4.42353 R19 2.03225 0.00090 0.00000 0.00291 0.00291 2.03517 R20 2.63022 0.00242 0.00000 -0.00818 -0.00776 2.62246 R21 2.64271 -0.00220 0.00000 -0.01147 -0.01147 2.63124 R22 2.03226 0.00090 0.00000 0.00292 0.00292 2.03517 R23 2.64273 -0.00220 0.00000 -0.01147 -0.01147 2.63126 R24 2.70708 -0.00402 0.00000 -0.01497 -0.01508 2.69199 R25 2.70706 -0.00402 0.00000 -0.01497 -0.01508 2.69198 R26 2.07566 -0.00055 0.00000 0.00032 0.00032 2.07598 R27 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07450 A1 2.06411 -0.00015 0.00000 0.00347 0.00335 2.06746 A2 2.10599 -0.00008 0.00000 -0.00659 -0.00682 2.09917 A3 2.09463 0.00001 0.00000 -0.00354 -0.00382 2.09081 A4 2.09873 -0.00030 0.00000 0.00096 0.00119 2.09993 A5 2.09361 -0.00069 0.00000 -0.01172 -0.01215 2.08146 A6 1.70013 0.00292 0.00000 0.02260 0.02247 1.72260 A7 2.01371 0.00020 0.00000 0.00480 0.00491 2.01862 A8 1.66324 -0.00130 0.00000 -0.02541 -0.02537 1.63787 A9 1.71617 0.00019 0.00000 0.01650 0.01672 1.73289 A10 2.09878 -0.00030 0.00000 0.00096 0.00119 2.09998 A11 2.09358 -0.00069 0.00000 -0.01169 -0.01212 2.08146 A12 1.70004 0.00292 0.00000 0.02261 0.02248 1.72252 A13 2.01368 0.00020 0.00000 0.00483 0.00493 2.01861 A14 1.66303 -0.00130 0.00000 -0.02536 -0.02532 1.63770 A15 1.71649 0.00018 0.00000 0.01632 0.01655 1.73303 A16 2.06415 -0.00015 0.00000 0.00346 0.00334 2.06749 A17 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A18 2.10597 -0.00008 0.00000 -0.00659 -0.00682 2.09916 A19 1.92200 -0.00001 0.00000 -0.00741 -0.00716 1.91484 A20 1.87860 0.00009 0.00000 -0.00033 -0.00036 1.87824 A21 1.96756 -0.00039 0.00000 -0.00012 -0.00030 1.96725 A22 1.84413 -0.00013 0.00000 -0.00039 -0.00046 1.84367 A23 1.93721 0.00030 0.00000 0.01025 0.01012 1.94732 A24 1.90925 0.00015 0.00000 -0.00233 -0.00216 1.90709 A25 2.15142 0.00000 0.00000 0.00513 0.00495 2.15637 A26 1.96755 -0.00039 0.00000 -0.00012 -0.00031 1.96724 A27 1.92198 -0.00001 0.00000 -0.00741 -0.00716 1.91482 A28 1.87864 0.00009 0.00000 -0.00033 -0.00037 1.87827 A29 1.93722 0.00030 0.00000 0.01025 0.01011 1.94733 A30 1.90925 0.00015 0.00000 -0.00233 -0.00216 1.90709 A31 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84366 A32 2.15142 0.00000 0.00000 0.00514 0.00496 2.15639 A33 1.53716 0.00144 0.00000 0.00833 0.00784 1.54500 A34 1.87228 -0.00034 0.00000 -0.00656 -0.00654 1.86573 A35 1.81100 0.00234 0.00000 0.03136 0.03129 1.84229 A36 2.26382 -0.00235 0.00000 -0.03654 -0.03635 2.22746 A37 1.97473 0.00161 0.00000 0.02150 0.02102 1.99575 A38 1.90429 -0.00096 0.00000 -0.00063 -0.00087 1.90342 A39 1.87227 -0.00033 0.00000 -0.00651 -0.00649 1.86577 A40 1.53740 0.00144 0.00000 0.00823 0.00774 1.54513 A41 1.81098 0.00234 0.00000 0.03138 0.03130 1.84228 A42 2.26375 -0.00235 0.00000 -0.03652 -0.03634 2.22741 A43 1.90428 -0.00096 0.00000 -0.00064 -0.00088 1.90340 A44 1.97469 0.00161 0.00000 0.02151 0.02103 1.99572 A45 1.87000 0.00008 0.00000 -0.00301 -0.00317 1.86684 A46 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86684 A47 1.87259 0.00166 0.00000 0.00328 0.00295 1.87553 A48 1.90586 0.00048 0.00000 0.01020 0.01012 1.91597 A49 1.90545 -0.00011 0.00000 0.01089 0.01094 1.91639 A50 1.90587 0.00048 0.00000 0.01019 0.01011 1.91598 A51 1.90545 -0.00011 0.00000 0.01090 0.01095 1.91640 A52 1.96631 -0.00221 0.00000 -0.04334 -0.04331 1.92300 A53 1.06654 -0.00019 0.00000 -0.00782 -0.00790 1.05864 A54 1.81118 -0.00015 0.00000 -0.00281 -0.00280 1.80838 A55 1.81103 -0.00015 0.00000 -0.00277 -0.00276 1.80826 D1 -0.60687 -0.00163 0.00000 0.00768 0.00756 -0.59931 D2 2.96540 0.00042 0.00000 0.02232 0.02203 2.98743 D3 1.14857 -0.00144 0.00000 -0.00817 -0.00829 1.14029 D4 2.73993 -0.00045 0.00000 0.04467 0.04465 2.78458 D5 0.02901 0.00160 0.00000 0.05930 0.05912 0.08813 D6 -1.78782 -0.00026 0.00000 0.02881 0.02880 -1.75901 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 D8 -2.93781 0.00118 0.00000 0.03712 0.03728 -2.90053 D9 2.93777 -0.00118 0.00000 -0.03710 -0.03726 2.90051 D10 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D11 2.74993 0.00157 0.00000 -0.00076 -0.00078 2.74915 D12 -1.53106 0.00147 0.00000 -0.00525 -0.00520 -1.53626 D13 0.57603 0.00147 0.00000 -0.00845 -0.00833 0.56769 D14 -0.80356 -0.00059 0.00000 -0.01862 -0.01875 -0.82231 D15 1.19864 -0.00070 0.00000 -0.02312 -0.02318 1.17547 D16 -2.97746 -0.00070 0.00000 -0.02632 -0.02631 -3.00377 D17 0.97369 -0.00100 0.00000 -0.01196 -0.01188 0.96181 D18 2.97589 -0.00111 0.00000 -0.01645 -0.01631 2.95959 D19 -1.20021 -0.00110 0.00000 -0.01965 -0.01943 -1.21964 D20 -0.99981 0.00104 0.00000 0.01178 0.01164 -0.98816 D21 1.29044 -0.00100 0.00000 -0.02568 -0.02573 1.26471 D22 -3.01408 0.00119 0.00000 0.00078 0.00086 -3.01322 D23 1.12045 0.00101 0.00000 0.01171 0.01147 1.13192 D24 -2.87249 -0.00103 0.00000 -0.02575 -0.02590 -2.89839 D25 -0.89382 0.00115 0.00000 0.00070 0.00069 -0.89313 D26 -3.12677 0.00097 0.00000 0.01422 0.01388 -3.11289 D27 -0.83653 -0.00107 0.00000 -0.02325 -0.02349 -0.86001 D28 1.14214 0.00112 0.00000 0.00321 0.00310 1.14524 D29 0.60677 0.00163 0.00000 -0.00769 -0.00756 0.59920 D30 -2.73999 0.00045 0.00000 -0.04466 -0.04465 -2.78463 D31 -2.96553 -0.00042 0.00000 -0.02218 -0.02189 -2.98742 D32 -0.02910 -0.00160 0.00000 -0.05916 -0.05897 -0.08807 D33 -1.14839 0.00144 0.00000 0.00811 0.00823 -1.14016 D34 1.78804 0.00026 0.00000 -0.02887 -0.02885 1.75919 D35 -0.57570 -0.00147 0.00000 0.00841 0.00829 -0.56742 D36 -2.74959 -0.00157 0.00000 0.00071 0.00073 -2.74886 D37 1.53140 -0.00147 0.00000 0.00520 0.00515 1.53655 D38 2.97781 0.00069 0.00000 0.02613 0.02612 3.00393 D39 0.80392 0.00059 0.00000 0.01844 0.01856 0.82249 D40 -1.19827 0.00070 0.00000 0.02293 0.02299 -1.17528 D41 1.20032 0.00110 0.00000 0.01964 0.01942 1.21974 D42 -0.97357 0.00100 0.00000 0.01195 0.01187 -0.96171 D43 -2.97577 0.00111 0.00000 0.01643 0.01629 -2.95948 D44 -1.29059 0.00100 0.00000 0.02571 0.02576 -1.26482 D45 0.99964 -0.00104 0.00000 -0.01174 -0.01159 0.98805 D46 3.01394 -0.00119 0.00000 -0.00075 -0.00083 3.01311 D47 2.87235 0.00103 0.00000 0.02578 0.02592 2.89827 D48 -1.12061 -0.00101 0.00000 -0.01167 -0.01143 -1.13204 D49 0.89369 -0.00115 0.00000 -0.00068 -0.00067 0.89302 D50 0.83640 0.00107 0.00000 0.02327 0.02351 0.85991 D51 3.12663 -0.00097 0.00000 -0.01418 -0.01385 3.11278 D52 -1.14226 -0.00112 0.00000 -0.00319 -0.00308 -1.14534 D53 -1.74693 -0.00017 0.00000 -0.02742 -0.02745 -1.77438 D54 2.51229 -0.00020 0.00000 -0.02319 -0.02330 2.48899 D55 0.44433 -0.00046 0.00000 -0.02558 -0.02581 0.41853 D56 -0.00020 0.00000 0.00000 0.00003 0.00003 -0.00016 D57 2.16532 -0.00007 0.00000 -0.00197 -0.00188 2.16344 D58 -2.08970 0.00004 0.00000 0.00212 0.00216 -2.08753 D59 -2.16574 0.00007 0.00000 0.00203 0.00194 -2.16380 D60 -0.00023 0.00000 0.00000 0.00003 0.00003 -0.00019 D61 2.02794 0.00011 0.00000 0.00412 0.00407 2.03201 D62 2.08927 -0.00004 0.00000 -0.00205 -0.00210 2.08717 D63 -2.02840 -0.00011 0.00000 -0.00405 -0.00400 -2.03241 D64 -0.00023 0.00000 0.00000 0.00004 0.00004 -0.00020 D65 -0.48467 0.00060 0.00000 0.03157 0.03155 -0.45312 D66 1.23115 0.00048 0.00000 0.02853 0.02853 1.25968 D67 1.74729 0.00017 0.00000 0.02735 0.02739 1.77467 D68 -0.44395 0.00046 0.00000 0.02551 0.02574 -0.41821 D69 -2.51191 0.00020 0.00000 0.02312 0.02323 -2.48868 D70 0.48450 -0.00060 0.00000 -0.03154 -0.03152 0.45298 D71 -1.23159 -0.00048 0.00000 -0.02843 -0.02843 -1.26002 D72 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D73 -1.78510 -0.00053 0.00000 0.01271 0.01267 -1.77242 D74 1.95133 0.00209 0.00000 0.03282 0.03264 1.98397 D75 1.78495 0.00053 0.00000 -0.01266 -0.01263 1.77233 D76 -0.00021 0.00000 0.00000 0.00007 0.00007 -0.00014 D77 -2.54697 0.00262 0.00000 0.02017 0.02003 -2.52694 D78 -1.95124 -0.00209 0.00000 -0.03282 -0.03264 -1.98388 D79 2.54678 -0.00262 0.00000 -0.02009 -0.01995 2.52683 D80 0.00003 0.00000 0.00000 0.00002 0.00002 0.00004 D81 -1.94282 0.00021 0.00000 0.01923 0.01915 -1.92367 D82 2.70247 -0.00289 0.00000 -0.00997 -0.01048 2.69199 D83 0.04867 0.00057 0.00000 0.02682 0.02684 0.07550 D84 1.94275 -0.00021 0.00000 -0.01919 -0.01912 1.92363 D85 -0.04871 -0.00057 0.00000 -0.02685 -0.02686 -0.07557 D86 -2.70230 0.00289 0.00000 0.00990 0.01042 -2.69189 D87 -0.07765 -0.00102 0.00000 -0.04304 -0.04321 -0.12085 D88 -2.14122 -0.00278 0.00000 -0.06251 -0.06257 -2.20379 D89 1.98520 -0.00028 0.00000 -0.02236 -0.02239 1.96282 D90 0.07766 0.00102 0.00000 0.04305 0.04322 0.12088 D91 2.14123 0.00278 0.00000 0.06252 0.06258 2.20381 D92 -1.98519 0.00028 0.00000 0.02238 0.02240 -1.96279 D93 -1.57183 -0.00082 0.00000 -0.00370 -0.00367 -1.57550 D94 -0.47017 -0.00106 0.00000 -0.01267 -0.01271 -0.48289 D95 0.47031 0.00106 0.00000 0.01262 0.01266 0.48297 D96 1.57197 0.00082 0.00000 0.00364 0.00361 1.57558 D97 2.59084 0.00012 0.00000 0.00446 0.00450 2.59533 D98 -2.59069 -0.00012 0.00000 -0.00452 -0.00455 -2.59524 Item Value Threshold Converged? Maximum Force 0.005766 0.000450 NO RMS Force 0.001411 0.000300 NO Maximum Displacement 0.118175 0.001800 NO RMS Displacement 0.027507 0.001200 NO Predicted change in Energy=-1.625684D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111455 0.703934 -0.658326 2 6 0 -1.169756 1.364022 0.115404 3 6 0 -1.170200 -1.363968 0.114623 4 6 0 -2.111666 -0.703118 -0.658728 5 1 0 -2.676860 1.244978 -1.414562 6 1 0 -2.677263 -1.243553 -1.415258 7 6 0 -0.721116 0.778694 1.438362 8 1 0 0.261995 1.181385 1.706229 9 1 0 -1.410753 1.141118 2.213298 10 6 0 -0.721245 -0.779562 1.437874 11 1 0 0.261849 -1.182592 1.705298 12 1 0 -1.410788 -1.142361 2.212719 13 1 0 -1.061848 -2.442961 0.014650 14 1 0 -1.061054 2.443038 0.016077 15 6 0 0.731389 -0.693631 -1.003025 16 1 0 0.454973 -1.350836 -1.810196 17 6 0 0.731472 0.694117 -1.002604 18 1 0 0.455240 1.351801 -1.809453 19 8 0 1.797709 -1.148583 -0.231833 20 8 0 1.797897 1.148452 -0.231171 21 6 0 2.415281 -0.000278 0.342029 22 1 0 3.488925 -0.000302 0.109384 23 1 0 2.263385 -0.000578 1.429249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386062 0.000000 3 C 2.399923 2.727990 0.000000 4 C 1.407052 2.399904 1.386057 0.000000 5 H 1.088258 2.150890 3.378614 2.164672 0.000000 6 H 2.164669 3.378602 2.150877 1.088259 2.488532 7 C 2.516889 1.514630 2.558312 2.920134 3.490205 8 H 3.384131 2.148021 3.326142 3.844300 4.287220 9 H 2.988032 2.123423 3.276853 3.484396 3.843850 10 C 2.920188 2.558328 1.514624 2.516914 4.007441 11 H 3.844251 3.326034 2.148001 3.384094 4.925712 12 H 3.484629 3.277008 2.123441 2.988206 4.523217 13 H 3.384896 3.809844 1.089018 2.140704 4.272213 14 H 2.140711 1.089017 3.809845 3.384885 2.468381 15 C 3.186498 3.016484 2.305326 2.863843 3.942554 16 H 3.483596 3.703801 2.519184 2.886704 4.086950 17 C 2.863714 2.305078 3.016665 3.186527 3.477051 18 H 2.886649 2.519094 3.703988 3.483657 3.158702 19 O 4.346870 3.903795 2.995815 3.957764 5.210543 20 O 3.957662 2.995589 3.904027 4.346930 4.629599 21 C 4.689132 3.842547 3.842791 4.689217 5.528669 22 H 5.696453 4.854352 4.854592 5.696540 6.472252 23 H 4.898318 3.921069 3.921298 4.898396 5.834783 6 7 8 9 10 6 H 0.000000 7 C 4.007386 0.000000 8 H 4.925773 1.095637 0.000000 9 H 4.522955 1.098852 1.748378 0.000000 10 C 3.490223 1.558256 2.209997 2.183052 0.000000 11 H 4.287186 2.210004 2.363978 2.907798 1.095638 12 H 3.844010 2.183054 2.907668 2.283479 1.098853 13 H 2.468356 3.538659 4.213061 4.219171 2.215507 14 H 4.272213 2.215512 2.489747 2.577803 3.538662 15 C 3.477248 3.199669 3.328074 4.277828 2.841745 16 H 3.158859 4.058475 4.337584 5.087168 3.501400 17 C 3.942629 2.841739 2.792063 3.889854 3.199695 18 H 4.087031 3.501509 3.525110 4.439464 4.058565 19 O 4.629783 3.584471 3.397537 4.638495 3.044541 20 O 5.210643 3.044584 2.472569 4.033723 3.584553 21 C 5.528815 3.412584 2.809628 4.409418 3.412617 22 H 6.472409 4.483019 3.789377 5.453085 4.483041 23 H 5.834912 3.084573 2.340794 3.926511 3.084624 11 12 13 14 15 11 H 0.000000 12 H 1.748374 0.000000 13 H 2.489777 2.577756 0.000000 14 H 4.212925 4.219317 4.885999 0.000000 15 C 2.791874 3.889896 2.703981 3.753680 0.000000 16 H 3.524812 4.439412 2.612192 4.475165 1.076964 17 C 3.327960 4.277877 3.753939 2.703625 1.387748 18 H 4.337513 5.087315 4.475391 2.611992 2.215937 19 O 2.472347 4.033650 3.148529 4.597144 1.392392 20 O 3.397517 4.638543 4.597479 3.148124 2.264170 21 C 2.809562 4.409381 4.261960 4.261566 2.263935 22 H 3.789296 5.453027 5.165761 5.165358 3.053222 23 H 2.340834 3.926454 4.361592 4.361217 2.956905 16 17 18 19 20 16 H 0.000000 17 C 2.215963 0.000000 18 H 2.702638 1.076967 0.000000 19 O 2.082085 2.264176 3.247003 0.000000 20 O 3.247030 1.392405 2.082079 2.297035 0.000000 21 C 3.209188 2.263942 3.209167 1.424542 1.424535 22 H 3.835830 3.053241 3.835800 2.072484 2.072484 23 H 3.948107 2.956902 3.948102 2.072188 2.072183 21 22 23 21 C 0.000000 22 H 1.098560 0.000000 23 H 1.097779 1.801109 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 -2.103511 0.703766 -0.716330 2 6 0 -1.183366 1.363992 0.082796 3 6 0 -1.183676 -1.363999 0.082346 4 6 0 -2.103654 -0.703286 -0.716561 5 1 0 -2.648033 1.244691 -1.487824 6 1 0 -2.648314 -1.243841 -1.488218 7 6 0 -0.771072 0.778848 1.417610 8 1 0 0.204324 1.181617 1.712229 9 1 0 -1.481672 1.141338 2.173338 10 6 0 -0.771124 -0.779408 1.417314 11 1 0 0.204301 -1.182361 1.711590 12 1 0 -1.481598 -1.142141 2.173045 13 1 0 -1.072584 -2.442998 -0.014488 14 1 0 -1.072030 2.443000 -0.013654 15 6 0 0.747758 -0.693716 -0.982930 16 1 0 0.493561 -1.351034 -1.797281 17 6 0 0.747773 0.694032 -0.982682 18 1 0 0.493696 1.351604 -1.796870 19 8 0 1.792594 -1.148525 -0.182791 20 8 0 1.792669 1.148510 -0.182412 21 6 0 2.394183 -0.000120 0.407613 22 1 0 3.473792 -0.000126 0.204435 23 1 0 2.212592 -0.000293 1.490269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097679 1.0248086 0.9593925 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 652.1188980383 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\exo\exo_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000040 0.005304 -0.000010 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=164757868. 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) = -500.488546395 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001322153 -0.000252104 -0.000002382 2 6 0.000994878 0.000060971 -0.000515393 3 6 0.000993254 -0.000057687 -0.000512826 4 6 -0.001322052 0.000251555 -0.000002221 5 1 -0.000001995 -0.000009000 -0.000053425 6 1 -0.000001617 0.000008979 -0.000053607 7 6 -0.000471033 -0.000036537 0.000449013 8 1 -0.000232725 0.000223833 -0.000411230 9 1 0.000005351 -0.000012364 0.000042062 10 6 -0.000471621 0.000036191 0.000448901 11 1 -0.000232990 -0.000223272 -0.000410417 12 1 0.000004748 0.000012781 0.000041866 13 1 -0.000296700 -0.000081950 0.000328742 14 1 -0.000299512 0.000082454 0.000331137 15 6 -0.000535927 -0.001383695 0.001108183 16 1 0.000291285 0.000357735 -0.000553541 17 6 -0.000535633 0.001379045 0.001111495 18 1 0.000289915 -0.000357156 -0.000553240 19 8 0.001353511 0.000041624 -0.000357327 20 8 0.001353832 -0.000040973 -0.000357141 21 6 0.000131988 0.000000389 -0.000640844 22 1 0.000049742 0.000000026 0.000216042 23 1 0.000255454 -0.000000847 0.000346153 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383695 RMS 0.000544089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014536 RMS 0.000249237 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02903 0.03108 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05472 0.06222 0.06463 Eigenvalues --- 0.08232 0.08348 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15484 0.16227 Eigenvalues --- 0.16913 0.18889 0.23044 0.23907 0.25521 Eigenvalues --- 0.26043 0.27575 0.28250 0.29814 0.30385 Eigenvalues --- 0.30983 0.32069 0.33289 0.33977 0.35165 Eigenvalues --- 0.35185 0.36041 0.36145 0.38805 0.38926 Eigenvalues --- 0.40705 0.40980 0.43201 Eigenvectors required to have negative eigenvalues: R6 R10 D77 D79 D82 1 0.55812 0.55808 -0.17998 0.17995 0.14542 D86 R20 D75 D73 D1 1 -0.14542 -0.13254 -0.11199 0.11199 0.10534 RFO step: Lambda0=3.153335953D-06 Lambda=-2.24448965D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00858417 RMS(Int)= 0.00007687 Iteration 2 RMS(Cart)= 0.00006882 RMS(Int)= 0.00004364 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61928 0.00101 0.00000 0.00044 0.00044 2.61972 R2 2.65894 -0.00009 0.00000 0.00190 0.00189 2.66083 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 2.86224 0.00009 0.00000 0.00073 0.00069 2.86293 R5 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R6 4.35597 0.00064 0.00000 0.02384 0.02387 4.37983 R7 2.61927 0.00101 0.00000 0.00048 0.00048 2.61974 R8 2.86222 0.00009 0.00000 0.00075 0.00072 2.86295 R9 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R10 4.35644 0.00064 0.00000 0.02310 0.02312 4.37956 R11 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R12 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R13 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R14 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R15 4.42346 0.00052 0.00000 -0.00015 -0.00017 4.42329 R16 2.07046 0.00016 0.00000 -0.00020 -0.00025 2.07021 R17 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R18 4.42353 0.00052 0.00000 -0.00019 -0.00021 4.42333 R19 2.03517 0.00012 0.00000 0.00059 0.00059 2.03575 R20 2.62246 0.00089 0.00000 0.00196 0.00205 2.62451 R21 2.63124 0.00053 0.00000 0.00107 0.00113 2.63237 R22 2.03517 0.00012 0.00000 0.00057 0.00057 2.03574 R23 2.63126 0.00053 0.00000 0.00100 0.00106 2.63233 R24 2.69199 -0.00013 0.00000 0.00079 0.00075 2.69275 R25 2.69198 -0.00013 0.00000 0.00081 0.00078 2.69276 R26 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R27 2.07450 0.00027 0.00000 0.00176 0.00179 2.07629 A1 2.06746 -0.00010 0.00000 0.00030 0.00029 2.06775 A2 2.09917 0.00008 0.00000 0.00008 0.00008 2.09925 A3 2.09081 0.00001 0.00000 -0.00065 -0.00065 2.09016 A4 2.09993 -0.00011 0.00000 -0.00057 -0.00057 2.09936 A5 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08077 A6 1.72260 0.00058 0.00000 0.00431 0.00433 1.72693 A7 2.01862 0.00000 0.00000 -0.00182 -0.00181 2.01680 A8 1.63787 -0.00025 0.00000 -0.00373 -0.00374 1.63412 A9 1.73289 0.00002 0.00000 0.00638 0.00637 1.73926 A10 2.09998 -0.00011 0.00000 -0.00065 -0.00065 2.09932 A11 2.08146 -0.00005 0.00000 -0.00067 -0.00071 2.08075 A12 1.72252 0.00058 0.00000 0.00446 0.00447 1.72699 A13 2.01861 0.00000 0.00000 -0.00184 -0.00183 2.01678 A14 1.63770 -0.00025 0.00000 -0.00352 -0.00354 1.63417 A15 1.73303 0.00002 0.00000 0.00628 0.00628 1.73931 A16 2.06749 -0.00010 0.00000 0.00024 0.00023 2.06773 A17 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A18 2.09916 0.00008 0.00000 0.00011 0.00011 2.09926 A19 1.91484 0.00000 0.00000 -0.00494 -0.00497 1.90987 A20 1.87824 -0.00003 0.00000 0.00161 0.00163 1.87987 A21 1.96725 0.00007 0.00000 0.00049 0.00050 1.96775 A22 1.84367 0.00003 0.00000 0.00027 0.00028 1.84395 A23 1.94732 -0.00006 0.00000 0.00253 0.00254 1.94986 A24 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A25 2.15637 0.00021 0.00000 -0.00156 -0.00159 2.15478 A26 1.96724 0.00007 0.00000 0.00051 0.00051 1.96775 A27 1.91482 0.00000 0.00000 -0.00493 -0.00496 1.90986 A28 1.87827 -0.00003 0.00000 0.00157 0.00159 1.87986 A29 1.94733 -0.00006 0.00000 0.00253 0.00253 1.94986 A30 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A31 1.84366 0.00003 0.00000 0.00028 0.00030 1.84396 A32 2.15639 0.00021 0.00000 -0.00160 -0.00163 2.15476 A33 1.54500 0.00016 0.00000 0.00010 0.00006 1.54506 A34 1.86573 -0.00010 0.00000 -0.00138 -0.00139 1.86435 A35 1.84229 0.00054 0.00000 0.01951 0.01955 1.86184 A36 2.22746 -0.00024 0.00000 -0.00801 -0.00801 2.21945 A37 1.99575 0.00010 0.00000 -0.00082 -0.00089 1.99486 A38 1.90342 -0.00017 0.00000 -0.00083 -0.00095 1.90248 A39 1.86577 -0.00010 0.00000 -0.00151 -0.00151 1.86426 A40 1.54513 0.00016 0.00000 -0.00016 -0.00020 1.54494 A41 1.84228 0.00054 0.00000 0.01949 0.01953 1.86181 A42 2.22741 -0.00024 0.00000 -0.00790 -0.00790 2.21952 A43 1.90340 -0.00017 0.00000 -0.00077 -0.00088 1.90252 A44 1.99572 0.00010 0.00000 -0.00075 -0.00082 1.99490 A45 1.86684 -0.00004 0.00000 -0.00115 -0.00137 1.86547 A46 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 A47 1.87553 0.00038 0.00000 -0.00166 -0.00190 1.87364 A48 1.91597 -0.00005 0.00000 -0.00021 -0.00017 1.91580 A49 1.91639 -0.00023 0.00000 0.00261 0.00272 1.91911 A50 1.91598 -0.00005 0.00000 -0.00023 -0.00019 1.91579 A51 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91910 A52 1.92300 0.00018 0.00000 -0.00304 -0.00310 1.91990 A53 1.05864 -0.00018 0.00000 0.00265 0.00264 1.06129 A54 1.80838 0.00013 0.00000 0.01427 0.01423 1.82261 A55 1.80826 0.00013 0.00000 0.01438 0.01434 1.82260 D1 -0.59931 -0.00025 0.00000 0.00057 0.00057 -0.59874 D2 2.98743 0.00015 0.00000 0.00875 0.00874 2.99617 D3 1.14029 -0.00022 0.00000 -0.00133 -0.00134 1.13895 D4 2.78458 -0.00015 0.00000 0.00192 0.00192 2.78650 D5 0.08813 0.00025 0.00000 0.01010 0.01010 0.09823 D6 -1.75901 -0.00012 0.00000 0.00002 0.00002 -1.75900 D7 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D8 -2.90053 0.00009 0.00000 0.00127 0.00127 -2.89926 D9 2.90051 -0.00009 0.00000 -0.00132 -0.00132 2.89919 D10 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D11 2.74915 0.00025 0.00000 -0.00067 -0.00067 2.74848 D12 -1.53626 0.00027 0.00000 -0.00201 -0.00202 -1.53828 D13 0.56769 0.00029 0.00000 -0.00057 -0.00057 0.56712 D14 -0.82231 -0.00014 0.00000 -0.00830 -0.00830 -0.83061 D15 1.17547 -0.00013 0.00000 -0.00964 -0.00964 1.16582 D16 -3.00377 -0.00011 0.00000 -0.00820 -0.00820 -3.01197 D17 0.96181 -0.00025 0.00000 -0.00334 -0.00335 0.95846 D18 2.95959 -0.00023 0.00000 -0.00469 -0.00470 2.95489 D19 -1.21964 -0.00022 0.00000 -0.00324 -0.00325 -1.22290 D20 -0.98816 0.00011 0.00000 0.00183 0.00183 -0.98633 D21 1.26471 -0.00010 0.00000 -0.00697 -0.00697 1.25774 D22 -3.01322 0.00010 0.00000 -0.00584 -0.00582 -3.01904 D23 1.13192 0.00004 0.00000 0.00117 0.00116 1.13308 D24 -2.89839 -0.00017 0.00000 -0.00763 -0.00765 -2.90604 D25 -0.89313 0.00003 0.00000 -0.00650 -0.00650 -0.89963 D26 -3.11289 -0.00001 0.00000 -0.00050 -0.00052 -3.11341 D27 -0.86001 -0.00023 0.00000 -0.00930 -0.00933 -0.86934 D28 1.14524 -0.00002 0.00000 -0.00817 -0.00817 1.13707 D29 0.59920 0.00025 0.00000 -0.00035 -0.00035 0.59885 D30 -2.78463 0.00015 0.00000 -0.00180 -0.00181 -2.78644 D31 -2.98742 -0.00015 0.00000 -0.00881 -0.00881 -2.99623 D32 -0.08807 -0.00025 0.00000 -0.01027 -0.01026 -0.09834 D33 -1.14016 0.00022 0.00000 0.00124 0.00125 -1.13892 D34 1.75919 0.00012 0.00000 -0.00022 -0.00021 1.75898 D35 -0.56742 -0.00029 0.00000 0.00020 0.00020 -0.56722 D36 -2.74886 -0.00025 0.00000 0.00028 0.00029 -2.74858 D37 1.53655 -0.00027 0.00000 0.00162 0.00162 1.53818 D38 3.00393 0.00011 0.00000 0.00810 0.00810 3.01203 D39 0.82249 0.00014 0.00000 0.00818 0.00818 0.83067 D40 -1.17528 0.00012 0.00000 0.00952 0.00952 -1.16576 D41 1.21974 0.00022 0.00000 0.00314 0.00315 1.22289 D42 -0.96171 0.00025 0.00000 0.00323 0.00324 -0.95847 D43 -2.95948 0.00023 0.00000 0.00457 0.00458 -2.95490 D44 -1.26482 0.00010 0.00000 0.00707 0.00708 -1.25775 D45 0.98805 -0.00011 0.00000 -0.00173 -0.00173 0.98631 D46 3.01311 -0.00010 0.00000 0.00594 0.00592 3.01903 D47 2.89827 0.00017 0.00000 0.00775 0.00777 2.90604 D48 -1.13204 -0.00004 0.00000 -0.00105 -0.00104 -1.13309 D49 0.89302 -0.00003 0.00000 0.00661 0.00661 0.89963 D50 0.85991 0.00022 0.00000 0.00941 0.00944 0.86935 D51 3.11278 0.00001 0.00000 0.00061 0.00063 3.11341 D52 -1.14534 0.00002 0.00000 0.00828 0.00828 -1.13706 D53 -1.77438 -0.00016 0.00000 -0.00510 -0.00506 -1.77944 D54 2.48899 -0.00013 0.00000 -0.00473 -0.00471 2.48428 D55 0.41853 -0.00011 0.00000 -0.00630 -0.00628 0.41225 D56 -0.00016 0.00000 0.00000 0.00021 0.00021 0.00005 D57 2.16344 0.00000 0.00000 -0.00398 -0.00401 2.15944 D58 -2.08753 0.00000 0.00000 -0.00212 -0.00214 -2.08967 D59 -2.16380 0.00000 0.00000 0.00442 0.00445 -2.15935 D60 -0.00019 0.00000 0.00000 0.00023 0.00023 0.00004 D61 2.03201 0.00000 0.00000 0.00209 0.00210 2.03412 D62 2.08717 0.00000 0.00000 0.00258 0.00260 2.08977 D63 -2.03241 0.00000 0.00000 -0.00161 -0.00162 -2.03402 D64 -0.00020 0.00000 0.00000 0.00025 0.00025 0.00005 D65 -0.45312 0.00014 0.00000 0.00689 0.00686 -0.44626 D66 1.25968 0.00019 0.00000 0.01637 0.01638 1.27607 D67 1.77467 0.00016 0.00000 0.00475 0.00472 1.77939 D68 -0.41821 0.00011 0.00000 0.00593 0.00590 -0.41231 D69 -2.48868 0.00013 0.00000 0.00435 0.00433 -2.48434 D70 0.45298 -0.00014 0.00000 -0.00672 -0.00669 0.44629 D71 -1.26002 -0.00019 0.00000 -0.01603 -0.01604 -1.27606 D72 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D73 -1.77242 -0.00001 0.00000 0.00514 0.00515 -1.76727 D74 1.98397 0.00049 0.00000 0.02149 0.02150 2.00547 D75 1.77233 0.00001 0.00000 -0.00483 -0.00484 1.76749 D76 -0.00014 0.00000 0.00000 0.00036 0.00035 0.00021 D77 -2.52694 0.00050 0.00000 0.01670 0.01670 -2.51023 D78 -1.98388 -0.00049 0.00000 -0.02163 -0.02164 -2.00552 D79 2.52683 -0.00050 0.00000 -0.01644 -0.01644 2.51039 D80 0.00004 0.00000 0.00000 -0.00010 -0.00010 -0.00005 D81 -1.92367 0.00006 0.00000 0.01623 0.01617 -1.90750 D82 2.69199 -0.00041 0.00000 0.00698 0.00695 2.69893 D83 0.07550 0.00013 0.00000 0.02413 0.02414 0.09965 D84 1.92363 -0.00006 0.00000 -0.01620 -0.01614 1.90749 D85 -0.07557 -0.00013 0.00000 -0.02398 -0.02399 -0.09956 D86 -2.69189 0.00041 0.00000 -0.00723 -0.00720 -2.69908 D87 -0.12085 -0.00025 0.00000 -0.03853 -0.03856 -0.15941 D88 -2.20379 -0.00038 0.00000 -0.03716 -0.03711 -2.24090 D89 1.96282 -0.00043 0.00000 -0.03493 -0.03489 1.92793 D90 0.12088 0.00025 0.00000 0.03848 0.03850 0.15938 D91 2.20381 0.00038 0.00000 0.03712 0.03706 2.24087 D92 -1.96279 0.00043 0.00000 0.03486 0.03482 -1.92797 D93 -1.57550 -0.00002 0.00000 -0.00406 -0.00406 -1.57956 D94 -0.48289 -0.00017 0.00000 0.00291 0.00305 -0.47984 D95 0.48297 0.00017 0.00000 -0.00298 -0.00311 0.47986 D96 1.57558 0.00002 0.00000 0.00400 0.00400 1.57958 D97 2.59533 0.00007 0.00000 -0.00354 -0.00360 2.59173 D98 -2.59524 -0.00007 0.00000 0.00344 0.00351 -2.59173 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043437 0.001800 NO RMS Displacement 0.008570 0.001200 NO Predicted change in Energy=-1.125240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118962 0.704417 -0.655901 2 6 0 -1.176532 1.365003 0.116929 3 6 0 -1.176729 -1.364861 0.116043 4 6 0 -2.119099 -0.703636 -0.656338 5 1 0 -2.684435 1.244864 -1.412593 6 1 0 -2.684683 -1.243507 -1.413356 7 6 0 -0.726309 0.778830 1.439395 8 1 0 0.257141 1.184051 1.701626 9 1 0 -1.413200 1.141312 2.216835 10 6 0 -0.726454 -0.779596 1.438904 11 1 0 0.256907 -1.185164 1.700919 12 1 0 -1.413452 -1.142442 2.216077 13 1 0 -1.074878 -2.445008 0.021256 14 1 0 -1.074440 2.445182 0.022770 15 6 0 0.739850 -0.694206 -1.001114 16 1 0 0.460643 -1.344740 -1.813130 17 6 0 0.740031 0.694625 -1.000722 18 1 0 0.460839 1.345741 -1.812268 19 8 0 1.820658 -1.148164 -0.248649 20 8 0 1.820883 1.147924 -0.247967 21 6 0 2.426980 -0.000358 0.339031 22 1 0 3.504566 -0.000394 0.127798 23 1 0 2.256785 -0.000655 1.424495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386295 0.000000 3 C 2.401169 2.729864 0.000000 4 C 1.408053 2.401175 1.386309 0.000000 5 H 1.088313 2.151195 3.379434 2.165221 0.000000 6 H 2.165222 3.379441 2.151213 1.088312 2.488372 7 C 2.517000 1.514998 2.559209 2.920559 3.490743 8 H 3.381397 2.144628 3.326711 3.843159 4.284265 9 H 2.990249 2.125007 3.278742 3.486724 3.847013 10 C 2.920545 2.559198 1.515007 2.516996 4.007888 11 H 3.843159 3.326729 2.144629 3.381410 4.924479 12 H 3.486673 3.278694 2.125006 2.990193 4.525691 13 H 3.386374 3.812568 1.089071 2.140539 4.273378 14 H 2.140534 1.089071 3.812557 3.386378 2.468424 15 C 3.201269 3.027026 2.317561 2.879679 3.956644 16 H 3.491788 3.707854 2.530434 2.899009 4.093653 17 C 2.879729 2.317707 3.026980 3.201306 3.492759 18 H 2.898940 2.530446 3.707745 3.491733 3.172170 19 O 4.372473 3.928462 3.027257 3.985662 5.232324 20 O 3.985660 3.027337 3.928392 4.372471 4.654421 21 C 4.706611 3.859902 3.859833 4.706612 5.544847 22 H 5.721452 4.876178 4.876108 5.721454 6.498247 23 H 4.896155 3.919492 3.919454 4.896163 5.832327 6 7 8 9 10 6 H 0.000000 7 C 4.007901 0.000000 8 H 4.924478 1.095510 0.000000 9 H 4.525740 1.098919 1.748515 0.000000 10 C 3.490740 1.558425 2.211875 2.183273 0.000000 11 H 4.284282 2.211873 2.369215 2.909968 1.095508 12 H 3.846951 2.183273 2.910001 2.283753 1.098918 13 H 2.468439 3.539174 4.215209 4.218616 2.214662 14 H 4.273379 2.214667 2.486386 2.574637 3.539169 15 C 3.492721 3.205549 3.326509 4.284851 2.847987 16 H 3.172246 4.061690 4.334709 5.092382 3.507751 17 C 3.956677 2.848055 2.788441 3.897256 3.205570 18 H 4.093610 3.507709 3.523505 4.448312 4.061630 19 O 4.654432 3.612457 3.418682 4.666706 3.077574 20 O 5.232323 3.077598 2.499501 4.066274 3.612450 21 C 5.544852 3.429456 2.822709 4.424538 3.429443 22 H 6.498254 4.497531 3.798107 5.463697 4.497520 23 H 5.832340 3.083289 2.340706 3.924370 3.083289 11 12 13 14 15 11 H 0.000000 12 H 1.748517 0.000000 13 H 2.486389 2.574597 0.000000 14 H 4.215220 4.218598 4.890191 0.000000 15 C 2.788415 3.897171 2.720990 3.767724 0.000000 16 H 3.523565 4.448333 2.633133 4.482245 1.077274 17 C 3.326541 4.284868 3.767709 2.721083 1.388831 18 H 4.334692 5.092306 4.482189 2.633100 2.212963 19 O 2.499501 4.066249 3.184146 4.622488 1.392993 20 O 3.418695 4.666713 4.622454 3.184191 2.264797 21 C 2.822715 4.424542 4.282559 4.282596 2.263587 22 H 3.798115 5.463706 5.192187 5.192222 3.065857 23 H 2.340723 3.924400 4.363934 4.363944 2.943753 16 17 18 19 20 16 H 0.000000 17 C 2.212933 0.000000 18 H 2.690482 1.077269 0.000000 19 O 2.082278 2.264782 3.242465 0.000000 20 O 3.242431 1.392968 2.082280 2.296088 0.000000 21 C 3.210240 2.263567 3.210262 1.424940 1.424946 22 H 3.852264 3.065822 3.852300 2.072350 2.072347 23 H 3.938896 2.943745 3.938888 2.075185 2.075180 21 22 23 21 C 0.000000 22 H 1.098095 0.000000 23 H 1.098725 1.799550 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110581 0.703989 -0.723653 2 6 0 -1.194082 1.364935 0.079462 3 6 0 -1.193993 -1.364929 0.079499 4 6 0 -2.110572 -0.704063 -0.723615 5 1 0 -2.650968 1.244123 -1.498678 6 1 0 -2.650958 -1.244249 -1.498602 7 6 0 -0.787444 0.779255 1.416190 8 1 0 0.186833 1.184667 1.710415 9 1 0 -1.499511 1.141927 2.170547 10 6 0 -0.787427 -0.779170 1.416226 11 1 0 0.186844 -1.184548 1.710507 12 1 0 -1.499525 -1.141826 2.170558 13 1 0 -1.088986 -2.445098 -0.011526 14 1 0 -1.089056 2.445093 -0.011663 15 6 0 0.758151 -0.694450 -0.974390 16 1 0 0.505803 -1.345287 -1.794909 17 6 0 0.758189 0.694381 -0.974464 18 1 0 0.505717 1.345195 -1.794957 19 8 0 1.813727 -1.148041 -0.186708 20 8 0 1.813714 1.148047 -0.186800 21 6 0 2.400329 0.000027 0.420163 22 1 0 3.484267 0.000033 0.244405 23 1 0 2.194605 0.000078 1.499456 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093569 1.0139472 0.9497365 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 650.6375164667 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\exo\exo_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000108 0.002112 -0.000024 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=164757868. 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) = -500.488665583 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 0.000036742 0.000063114 0.000006307 2 6 -0.000349444 -0.000043951 -0.000027481 3 6 -0.000356767 0.000047853 -0.000025006 4 6 0.000044133 -0.000064751 0.000007288 5 1 -0.000016161 0.000007157 0.000024950 6 1 -0.000015720 -0.000007431 0.000024503 7 6 0.000000759 -0.000014597 0.000016736 8 1 0.000009195 -0.000089593 0.000076279 9 1 -0.000023554 -0.000003228 -0.000048549 10 6 0.000000283 0.000013772 0.000014312 11 1 0.000010474 0.000089384 0.000077384 12 1 -0.000023825 0.000003198 -0.000048242 13 1 0.000035785 0.000006278 0.000010553 14 1 0.000033456 -0.000005865 0.000012446 15 6 0.000288727 0.000243051 0.000050866 16 1 -0.000052657 -0.000006549 0.000047357 17 6 0.000276608 -0.000243889 0.000055340 18 1 -0.000049742 0.000006380 0.000044737 19 8 0.000161745 0.000157575 0.000210418 20 8 0.000165162 -0.000157135 0.000210002 21 6 0.000090551 -0.000000101 -0.000599986 22 1 -0.000070404 -0.000000520 -0.000028810 23 1 -0.000195348 -0.000000151 -0.000111404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599986 RMS 0.000132720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322393 RMS 0.000061871 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02290 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03319 0.03726 Eigenvalues --- 0.04102 0.04285 0.04726 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05486 0.06210 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16219 Eigenvalues --- 0.16905 0.18875 0.22983 0.23904 0.25514 Eigenvalues --- 0.26025 0.27569 0.28223 0.29810 0.30385 Eigenvalues --- 0.30982 0.32066 0.33283 0.33972 0.35165 Eigenvalues --- 0.35185 0.36040 0.36144 0.38804 0.38926 Eigenvalues --- 0.40703 0.40972 0.43201 Eigenvectors required to have negative eigenvalues: R6 R10 D79 D77 D86 1 -0.56349 -0.56323 -0.17301 0.17297 0.14701 D82 R20 D73 D75 D1 1 -0.14697 0.13290 -0.11389 0.11383 -0.10522 RFO step: Lambda0=2.379186080D-06 Lambda=-7.95516447D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186068 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61972 -0.00006 0.00000 0.00046 0.00046 2.62018 R2 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R3 2.05661 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R4 2.86293 -0.00004 0.00000 0.00030 0.00030 2.86323 R5 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R6 4.37983 0.00024 0.00000 -0.00297 -0.00297 4.37686 R7 2.61974 -0.00006 0.00000 0.00038 0.00038 2.62013 R8 2.86295 -0.00004 0.00000 0.00024 0.00024 2.86319 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 4.37956 0.00024 0.00000 -0.00179 -0.00179 4.37777 R11 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R12 2.07021 0.00002 0.00000 0.00002 0.00002 2.07023 R13 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R14 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R15 4.42329 0.00003 0.00000 0.01169 0.01170 4.43499 R16 2.07021 0.00002 0.00000 0.00004 0.00004 2.07025 R17 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R18 4.42333 0.00003 0.00000 0.01166 0.01166 4.43499 R19 2.03575 -0.00002 0.00000 0.00001 0.00001 2.03576 R20 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R21 2.63237 -0.00001 0.00000 -0.00024 -0.00024 2.63214 R22 2.03574 -0.00002 0.00000 0.00004 0.00004 2.03578 R23 2.63233 -0.00001 0.00000 -0.00010 -0.00010 2.63223 R24 2.69275 -0.00032 0.00000 -0.00110 -0.00110 2.69164 R25 2.69276 -0.00032 0.00000 -0.00114 -0.00114 2.69162 R26 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R27 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 A1 2.06775 -0.00002 0.00000 -0.00026 -0.00027 2.06749 A2 2.09925 0.00001 0.00000 0.00011 0.00011 2.09936 A3 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A4 2.09936 0.00002 0.00000 -0.00038 -0.00039 2.09897 A5 2.08077 -0.00001 0.00000 -0.00007 -0.00007 2.08070 A6 1.72693 0.00007 0.00000 0.00058 0.00058 1.72751 A7 2.01680 -0.00001 0.00000 -0.00044 -0.00044 2.01636 A8 1.63412 -0.00007 0.00000 0.00096 0.00096 1.63508 A9 1.73926 -0.00002 0.00000 0.00049 0.00049 1.73975 A10 2.09932 0.00002 0.00000 -0.00026 -0.00026 2.09906 A11 2.08075 -0.00001 0.00000 -0.00002 -0.00002 2.08073 A12 1.72699 0.00007 0.00000 0.00033 0.00033 1.72733 A13 2.01678 -0.00001 0.00000 -0.00038 -0.00038 2.01641 A14 1.63417 -0.00006 0.00000 0.00072 0.00072 1.63488 A15 1.73931 -0.00002 0.00000 0.00045 0.00045 1.73975 A16 2.06773 -0.00002 0.00000 -0.00017 -0.00017 2.06755 A17 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A18 2.09926 0.00001 0.00000 0.00007 0.00007 2.09933 A19 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A20 1.87987 -0.00001 0.00000 -0.00023 -0.00023 1.87964 A21 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A22 1.84395 0.00003 0.00000 0.00038 0.00038 1.84433 A23 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94903 A24 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A25 2.15478 0.00002 0.00000 0.00103 0.00102 2.15580 A26 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A27 1.90986 0.00000 0.00000 0.00061 0.00062 1.91048 A28 1.87986 -0.00001 0.00000 -0.00018 -0.00019 1.87967 A29 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A30 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A31 1.84396 0.00003 0.00000 0.00035 0.00035 1.84431 A32 2.15476 0.00002 0.00000 0.00109 0.00109 2.15585 A33 1.54506 -0.00007 0.00000 -0.00052 -0.00052 1.54453 A34 1.86435 -0.00002 0.00000 -0.00019 -0.00019 1.86415 A35 1.86184 0.00011 0.00000 0.00296 0.00296 1.86480 A36 2.21945 0.00003 0.00000 -0.00091 -0.00091 2.21854 A37 1.99486 -0.00001 0.00000 -0.00008 -0.00009 1.99478 A38 1.90248 -0.00002 0.00000 -0.00019 -0.00019 1.90229 A39 1.86426 -0.00001 0.00000 0.00009 0.00009 1.86435 A40 1.54494 -0.00007 0.00000 -0.00011 -0.00011 1.54483 A41 1.86181 0.00011 0.00000 0.00304 0.00304 1.86484 A42 2.21952 0.00003 0.00000 -0.00112 -0.00112 2.21839 A43 1.90252 -0.00002 0.00000 -0.00033 -0.00033 1.90219 A44 1.99490 -0.00001 0.00000 -0.00022 -0.00022 1.99468 A45 1.86547 -0.00006 0.00000 -0.00002 -0.00002 1.86545 A46 1.86546 -0.00006 0.00000 0.00000 0.00000 1.86546 A47 1.87364 0.00017 0.00000 0.00068 0.00068 1.87431 A48 1.91580 -0.00001 0.00000 0.00036 0.00036 1.91616 A49 1.91911 -0.00013 0.00000 -0.00114 -0.00114 1.91798 A50 1.91579 -0.00001 0.00000 0.00039 0.00039 1.91618 A51 1.91910 -0.00013 0.00000 -0.00109 -0.00109 1.91801 A52 1.91990 0.00011 0.00000 0.00079 0.00079 1.92068 A53 1.06129 -0.00005 0.00000 -0.00403 -0.00402 1.05726 A54 1.82261 0.00011 0.00000 0.00109 0.00109 1.82370 A55 1.82260 0.00011 0.00000 0.00106 0.00106 1.82366 D1 -0.59874 0.00001 0.00000 -0.00154 -0.00154 -0.60028 D2 2.99617 0.00000 0.00000 0.00078 0.00078 2.99696 D3 1.13895 -0.00002 0.00000 -0.00014 -0.00014 1.13881 D4 2.78650 0.00000 0.00000 -0.00224 -0.00224 2.78426 D5 0.09823 -0.00001 0.00000 0.00008 0.00008 0.09831 D6 -1.75900 -0.00003 0.00000 -0.00084 -0.00084 -1.75984 D7 -0.00006 0.00000 0.00000 0.00018 0.00018 0.00012 D8 -2.89926 -0.00001 0.00000 -0.00066 -0.00066 -2.89992 D9 2.89919 0.00001 0.00000 0.00085 0.00085 2.90004 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 2.74848 -0.00001 0.00000 0.00080 0.00080 2.74928 D12 -1.53828 0.00002 0.00000 0.00144 0.00144 -1.53683 D13 0.56712 0.00000 0.00000 0.00153 0.00153 0.56865 D14 -0.83061 -0.00001 0.00000 -0.00135 -0.00135 -0.83196 D15 1.16582 0.00002 0.00000 -0.00071 -0.00071 1.16512 D16 -3.01197 0.00001 0.00000 -0.00062 -0.00062 -3.01259 D17 0.95846 -0.00006 0.00000 -0.00039 -0.00039 0.95807 D18 2.95489 -0.00003 0.00000 0.00025 0.00025 2.95514 D19 -1.22290 -0.00005 0.00000 0.00034 0.00034 -1.22256 D20 -0.98633 0.00000 0.00000 -0.00007 -0.00007 -0.98640 D21 1.25774 0.00000 0.00000 -0.00128 -0.00128 1.25645 D22 -3.01904 -0.00002 0.00000 -0.00121 -0.00121 -3.02025 D23 1.13308 0.00002 0.00000 -0.00015 -0.00015 1.13294 D24 -2.90604 0.00002 0.00000 -0.00136 -0.00136 -2.90740 D25 -0.89963 0.00000 0.00000 -0.00129 -0.00129 -0.90092 D26 -3.11341 -0.00001 0.00000 -0.00031 -0.00031 -3.11371 D27 -0.86934 -0.00001 0.00000 -0.00152 -0.00152 -0.87087 D28 1.13707 -0.00003 0.00000 -0.00145 -0.00145 1.13562 D29 0.59885 -0.00001 0.00000 0.00116 0.00116 0.60001 D30 -2.78644 0.00000 0.00000 0.00203 0.00203 -2.78441 D31 -2.99623 0.00000 0.00000 -0.00057 -0.00057 -2.99680 D32 -0.09834 0.00001 0.00000 0.00030 0.00030 -0.09803 D33 -1.13892 0.00002 0.00000 0.00016 0.00016 -1.13875 D34 1.75898 0.00003 0.00000 0.00104 0.00104 1.76002 D35 -0.56722 0.00000 0.00000 -0.00105 -0.00105 -0.56827 D36 -2.74858 0.00001 0.00000 -0.00032 -0.00032 -2.74890 D37 1.53818 -0.00002 0.00000 -0.00095 -0.00095 1.53722 D38 3.01203 -0.00001 0.00000 0.00053 0.00053 3.01256 D39 0.83067 0.00001 0.00000 0.00125 0.00126 0.83193 D40 -1.16576 -0.00002 0.00000 0.00062 0.00062 -1.16514 D41 1.22289 0.00005 0.00000 -0.00027 -0.00027 1.22262 D42 -0.95847 0.00006 0.00000 0.00045 0.00046 -0.95801 D43 -2.95490 0.00003 0.00000 -0.00018 -0.00017 -2.95507 D44 -1.25775 0.00000 0.00000 0.00124 0.00124 -1.25651 D45 0.98631 0.00000 0.00000 0.00004 0.00004 0.98635 D46 3.01903 0.00002 0.00000 0.00117 0.00117 3.02020 D47 2.90604 -0.00002 0.00000 0.00129 0.00129 2.90733 D48 -1.13309 -0.00002 0.00000 0.00009 0.00009 -1.13300 D49 0.89963 0.00000 0.00000 0.00122 0.00122 0.90085 D50 0.86935 0.00001 0.00000 0.00144 0.00145 0.87080 D51 3.11341 0.00001 0.00000 0.00024 0.00024 3.11366 D52 -1.13706 0.00003 0.00000 0.00137 0.00137 -1.13568 D53 -1.77944 0.00005 0.00000 0.00557 0.00557 -1.77388 D54 2.48428 0.00004 0.00000 0.00534 0.00534 2.48961 D55 0.41225 0.00004 0.00000 0.00522 0.00522 0.41747 D56 0.00005 0.00000 0.00000 -0.00025 -0.00025 -0.00020 D57 2.15944 -0.00001 0.00000 -0.00020 -0.00020 2.15924 D58 -2.08967 0.00001 0.00000 -0.00008 -0.00008 -2.08976 D59 -2.15935 0.00001 0.00000 -0.00030 -0.00030 -2.15965 D60 0.00004 0.00000 0.00000 -0.00025 -0.00025 -0.00021 D61 2.03412 0.00002 0.00000 -0.00013 -0.00013 2.03398 D62 2.08977 -0.00001 0.00000 -0.00045 -0.00045 2.08932 D63 -2.03402 -0.00002 0.00000 -0.00040 -0.00040 -2.03442 D64 0.00005 0.00000 0.00000 -0.00029 -0.00029 -0.00023 D65 -0.44626 -0.00004 0.00000 -0.00518 -0.00518 -0.45144 D66 1.27607 0.00002 0.00000 -0.00523 -0.00523 1.27084 D67 1.77939 -0.00005 0.00000 -0.00520 -0.00520 1.77419 D68 -0.41231 -0.00004 0.00000 -0.00484 -0.00484 -0.41715 D69 -2.48434 -0.00004 0.00000 -0.00493 -0.00493 -2.48928 D70 0.44629 0.00004 0.00000 0.00501 0.00501 0.45130 D71 -1.27606 -0.00002 0.00000 0.00501 0.00501 -1.27105 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D73 -1.76727 0.00010 0.00000 0.00059 0.00059 -1.76668 D74 2.00547 0.00011 0.00000 0.00343 0.00343 2.00890 D75 1.76749 -0.00010 0.00000 -0.00127 -0.00127 1.76621 D76 0.00021 0.00000 0.00000 -0.00069 -0.00069 -0.00048 D77 -2.51023 0.00001 0.00000 0.00216 0.00216 -2.50808 D78 -2.00552 -0.00011 0.00000 -0.00326 -0.00326 -2.00877 D79 2.51039 -0.00001 0.00000 -0.00267 -0.00267 2.50772 D80 -0.00005 0.00000 0.00000 0.00017 0.00017 0.00012 D81 -1.90750 -0.00008 0.00000 -0.00184 -0.00184 -1.90934 D82 2.69893 -0.00004 0.00000 -0.00264 -0.00264 2.69629 D83 0.09965 -0.00005 0.00000 -0.00062 -0.00062 0.09903 D84 1.90749 0.00008 0.00000 0.00186 0.00187 1.90936 D85 -0.09956 0.00005 0.00000 0.00034 0.00034 -0.09922 D86 -2.69908 0.00005 0.00000 0.00314 0.00314 -2.69595 D87 -0.15941 0.00006 0.00000 0.00073 0.00073 -0.15868 D88 -2.24090 -0.00002 0.00000 -0.00034 -0.00034 -2.24124 D89 1.92793 -0.00007 0.00000 -0.00082 -0.00082 1.92711 D90 0.15938 -0.00006 0.00000 -0.00063 -0.00063 0.15875 D91 2.24087 0.00002 0.00000 0.00042 0.00042 2.24130 D92 -1.92797 0.00007 0.00000 0.00096 0.00096 -1.92701 D93 -1.57956 -0.00001 0.00000 0.00218 0.00218 -1.57738 D94 -0.47984 -0.00003 0.00000 -0.00169 -0.00169 -0.48153 D95 0.47986 0.00003 0.00000 0.00166 0.00166 0.48151 D96 1.57958 0.00002 0.00000 -0.00221 -0.00221 1.57737 D97 2.59173 0.00001 0.00000 0.00196 0.00195 2.59368 D98 -2.59173 -0.00001 0.00000 -0.00192 -0.00191 -2.59365 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009825 0.001800 NO RMS Displacement 0.001860 0.001200 NO Predicted change in Energy=-2.787907D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118691 0.704294 -0.656684 2 6 0 -1.176213 1.364654 0.116722 3 6 0 -1.176739 -1.364625 0.116016 4 6 0 -2.118888 -0.703496 -0.657083 5 1 0 -2.684266 1.245024 -1.413079 6 1 0 -2.684619 -1.243631 -1.413790 7 6 0 -0.728404 0.778665 1.440269 8 1 0 0.254872 1.183052 1.704480 9 1 0 -1.416820 1.141430 2.216166 10 6 0 -0.728552 -0.779529 1.439806 11 1 0 0.254704 -1.184267 1.703575 12 1 0 -1.416860 -1.142618 2.215653 13 1 0 -1.075124 -2.444849 0.021806 14 1 0 -1.074380 2.444923 0.023238 15 6 0 0.740060 -0.694328 -0.999015 16 1 0 0.460423 -1.344055 -1.811534 17 6 0 0.740060 0.694862 -0.998513 18 1 0 0.460776 1.345055 -1.810795 19 8 0 1.822689 -1.147909 -0.249179 20 8 0 1.822853 1.147792 -0.248428 21 6 0 2.430307 -0.000283 0.336098 22 1 0 3.507356 -0.000302 0.122599 23 1 0 2.261567 -0.000643 1.421713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386541 0.000000 3 C 2.400992 2.729279 0.000000 4 C 1.407790 2.400970 1.386513 0.000000 5 H 1.088300 2.151470 3.379502 2.165158 0.000000 6 H 2.165155 3.379483 2.151429 1.088303 2.488655 7 C 2.517070 1.515154 2.558973 2.920468 3.490627 8 H 3.382026 2.145217 3.326167 3.843277 4.285037 9 H 2.989478 2.124944 3.278503 3.486002 3.845590 10 C 2.920529 2.558999 1.515134 2.517094 4.007815 11 H 3.843239 3.326052 2.145204 3.381979 4.924685 12 H 3.486254 3.278694 2.124952 2.989696 4.524914 13 H 3.386219 3.812027 1.089076 2.140711 4.273570 14 H 2.140717 1.089078 3.812052 3.386204 2.468703 15 C 3.200905 3.025951 2.316616 2.879338 3.957088 16 H 3.490163 3.705921 2.529065 2.897571 4.092818 17 C 2.879130 2.316133 3.026182 3.200869 3.492928 18 H 2.897619 2.528921 3.706268 3.490312 3.171667 19 O 4.373922 3.929412 3.029341 3.987471 5.233874 20 O 3.987372 3.028987 3.929709 4.373967 4.656177 21 C 4.709079 3.862404 3.862725 4.709149 5.547005 22 H 5.723298 4.878418 4.878746 5.723374 6.499640 23 H 4.899319 3.922419 3.922657 4.899365 5.835151 6 7 8 9 10 6 H 0.000000 7 C 4.007757 0.000000 8 H 4.924734 1.095521 0.000000 9 H 4.524645 1.098877 1.748745 0.000000 10 C 3.490645 1.558194 2.211085 2.183239 0.000000 11 H 4.284986 2.211093 2.367319 2.909572 1.095526 12 H 3.845812 2.183237 2.909420 2.284049 1.098881 13 H 2.468671 3.538828 4.214493 4.218219 2.214527 14 H 4.273564 2.214518 2.487127 2.573964 3.538835 15 C 3.493165 3.205652 3.326988 4.284802 2.848145 16 H 3.171684 4.061216 4.334844 5.091566 3.507644 17 C 3.957100 2.847994 2.789249 3.896885 3.205628 18 H 4.092972 3.507758 3.525025 4.447836 4.061375 19 O 4.656320 3.615799 3.421727 4.670484 3.081754 20 O 5.233955 3.081699 2.504727 4.070595 3.615850 21 C 5.547115 3.435609 2.829358 4.431540 3.435663 22 H 6.499763 4.503855 3.805434 5.471205 4.503903 23 H 5.835225 3.089918 2.346895 3.932686 3.089952 11 12 13 14 15 11 H 0.000000 12 H 1.748738 0.000000 13 H 2.487138 2.574015 0.000000 14 H 4.214382 4.218344 4.889773 0.000000 15 C 2.789194 3.897096 2.720532 3.767240 0.000000 16 H 3.524747 4.447808 2.632639 4.480889 1.077278 17 C 3.326857 4.284799 3.767457 2.720089 1.389190 18 H 4.334828 5.091789 4.481160 2.632507 2.212707 19 O 2.504625 4.070639 3.186347 4.623383 1.392866 20 O 3.421682 4.670484 4.623675 3.185956 2.264780 21 C 2.829321 4.431518 4.285175 4.284828 2.262998 22 H 3.805392 5.471167 5.194718 5.194354 3.065553 23 H 2.346894 3.932591 4.366622 4.366357 2.942126 16 17 18 19 20 16 H 0.000000 17 C 2.212777 0.000000 18 H 2.689109 1.077290 0.000000 19 O 2.082113 2.264817 3.241655 0.000000 20 O 3.241730 1.392916 2.082104 2.295702 0.000000 21 C 3.209125 2.263040 3.209071 1.424357 1.424341 22 H 3.851018 3.065628 3.850928 2.072033 2.072036 23 H 3.937354 2.942143 3.937368 2.073816 2.073824 21 22 23 21 C 0.000000 22 H 1.098006 0.000000 23 H 1.098651 1.799914 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 -2.110128 0.704130 -0.725650 2 6 0 -1.194078 1.364630 0.078769 3 6 0 -1.194486 -1.364649 0.078410 4 6 0 -2.110263 -0.703659 -0.725867 5 1 0 -2.650097 1.244738 -1.500617 6 1 0 -2.650341 -1.243917 -1.501007 7 6 0 -0.790783 0.778834 1.416636 8 1 0 0.183088 1.183294 1.713544 9 1 0 -1.504787 1.141675 2.169017 10 6 0 -0.790862 -0.779360 1.416377 11 1 0 0.183032 -1.184025 1.712950 12 1 0 -1.504731 -1.142374 2.168808 13 1 0 -1.089738 -2.444882 -0.012202 14 1 0 -1.089211 2.444891 -0.011400 15 6 0 0.758525 -0.694426 -0.971952 16 1 0 0.506252 -1.344270 -1.793286 17 6 0 0.758460 0.694765 -0.971636 18 1 0 0.506487 1.344839 -1.792895 19 8 0 1.815475 -1.147865 -0.186252 20 8 0 1.815534 1.147837 -0.185803 21 6 0 2.403130 -0.000138 0.418874 22 1 0 3.486719 -0.000143 0.241530 23 1 0 2.198161 -0.000361 1.498235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100648 1.0129581 0.9488545 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 650.5604181135 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\exo\exo_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000106 0.000344 0.000025 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.488668683 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038677 0.000053569 0.000006536 2 6 -0.000111496 -0.000011726 0.000024954 3 6 -0.000096595 0.000008672 0.000021418 4 6 0.000027369 -0.000052021 0.000003168 5 1 -0.000004670 0.000004642 0.000007843 6 1 -0.000005087 -0.000004210 0.000008350 7 6 0.000006667 0.000002686 -0.000038223 8 1 -0.000002358 -0.000010181 0.000047669 9 1 -0.000012319 0.000000464 -0.000006235 10 6 0.000006145 -0.000001867 -0.000033391 11 1 -0.000004485 0.000010468 0.000046090 12 1 -0.000011841 -0.000000155 -0.000006547 13 1 0.000026317 0.000005493 -0.000012975 14 1 0.000030400 -0.000006173 -0.000015237 15 6 0.000043518 0.000129962 -0.000030951 16 1 -0.000020709 -0.000017834 0.000029597 17 6 0.000064587 -0.000132024 -0.000037910 18 1 -0.000025673 0.000017760 0.000033911 19 8 -0.000010235 -0.000069626 -0.000021326 20 8 -0.000014110 0.000070489 -0.000019436 21 6 0.000095682 0.000000711 -0.000003151 22 1 -0.000003130 0.000000784 -0.000014771 23 1 -0.000016653 0.000000117 0.000010618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132024 RMS 0.000039595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049876 RMS 0.000012933 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 0.00053 0.00103 0.00209 0.00369 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02290 0.02358 0.02509 Eigenvalues --- 0.02906 0.03107 0.03310 0.03319 0.03726 Eigenvalues --- 0.04103 0.04285 0.04726 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05480 0.06161 0.06462 Eigenvalues --- 0.08226 0.08322 0.08875 0.09331 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15478 0.16191 Eigenvalues --- 0.16906 0.18892 0.23026 0.23904 0.25516 Eigenvalues --- 0.26022 0.27566 0.28223 0.29802 0.30385 Eigenvalues --- 0.30981 0.32064 0.33287 0.33983 0.35165 Eigenvalues --- 0.35185 0.36040 0.36145 0.38804 0.38926 Eigenvalues --- 0.40703 0.40979 0.43195 Eigenvectors required to have negative eigenvalues: R10 R6 D77 D79 D82 1 -0.56857 -0.56477 0.17010 -0.16837 -0.14673 D86 R20 D75 D73 D29 1 0.14511 0.13201 0.11896 -0.11667 0.10524 RFO step: Lambda0=2.269112200D-07 Lambda=-1.03052248D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124017 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62018 -0.00004 0.00000 0.00002 0.00002 2.62021 R2 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66028 R3 2.05659 0.00000 0.00000 0.00001 0.00001 2.05660 R4 2.86323 -0.00001 0.00000 -0.00017 -0.00017 2.86306 R5 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05803 R6 4.37686 0.00004 0.00000 0.00084 0.00084 4.37770 R7 2.62013 -0.00004 0.00000 0.00033 0.00033 2.62046 R8 2.86319 -0.00001 0.00000 0.00005 0.00005 2.86324 R9 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R10 4.37777 0.00004 0.00000 -0.00414 -0.00414 4.37363 R11 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05657 R12 2.07023 0.00002 0.00000 0.00006 0.00006 2.07029 R13 2.07658 0.00000 0.00000 0.00005 0.00005 2.07662 R14 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R15 4.43499 0.00001 0.00000 0.00879 0.00879 4.44378 R16 2.07025 0.00002 0.00000 0.00000 0.00000 2.07025 R17 2.07658 0.00000 0.00000 0.00000 0.00000 2.07659 R18 4.43499 0.00002 0.00000 0.00898 0.00898 4.44397 R19 2.03576 -0.00001 0.00000 0.00004 0.00004 2.03580 R20 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R21 2.63214 0.00002 0.00000 0.00032 0.00032 2.63245 R22 2.03578 -0.00001 0.00000 -0.00008 -0.00008 2.03570 R23 2.63223 0.00002 0.00000 -0.00022 -0.00022 2.63201 R24 2.69164 0.00004 0.00000 0.00025 0.00025 2.69189 R25 2.69162 0.00003 0.00000 0.00042 0.00042 2.69204 R26 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R27 2.07615 0.00005 0.00000 0.00001 0.00001 2.07616 A1 2.06749 0.00000 0.00000 0.00007 0.00007 2.06755 A2 2.09936 0.00000 0.00000 -0.00004 -0.00004 2.09932 A3 2.09046 0.00000 0.00000 0.00006 0.00006 2.09052 A4 2.09897 0.00000 0.00000 -0.00007 -0.00007 2.09890 A5 2.08070 0.00000 0.00000 0.00024 0.00024 2.08093 A6 1.72751 0.00000 0.00000 -0.00055 -0.00055 1.72696 A7 2.01636 0.00000 0.00000 0.00015 0.00015 2.01651 A8 1.63508 0.00000 0.00000 0.00036 0.00036 1.63544 A9 1.73975 -0.00001 0.00000 -0.00051 -0.00051 1.73924 A10 2.09906 0.00000 0.00000 -0.00060 -0.00060 2.09846 A11 2.08073 0.00000 0.00000 0.00005 0.00005 2.08078 A12 1.72733 0.00000 0.00000 0.00044 0.00044 1.72777 A13 2.01641 0.00000 0.00000 -0.00009 -0.00009 2.01632 A14 1.63488 0.00000 0.00000 0.00147 0.00147 1.63635 A15 1.73975 -0.00001 0.00000 -0.00047 -0.00047 1.73928 A16 2.06755 0.00000 0.00000 -0.00030 -0.00030 2.06725 A17 2.09045 0.00001 0.00000 0.00011 0.00011 2.09056 A18 2.09933 0.00000 0.00000 0.00012 0.00012 2.09945 A19 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A20 1.87964 -0.00001 0.00000 -0.00016 -0.00016 1.87948 A21 1.96759 0.00000 0.00000 -0.00009 -0.00009 1.96750 A22 1.84433 0.00000 0.00000 -0.00014 -0.00014 1.84420 A23 1.94903 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A24 1.90739 0.00000 0.00000 -0.00013 -0.00012 1.90726 A25 2.15580 0.00001 0.00000 0.00022 0.00022 2.15602 A26 1.96758 0.00000 0.00000 -0.00003 -0.00003 1.96756 A27 1.91048 0.00001 0.00000 0.00064 0.00064 1.91112 A28 1.87967 -0.00001 0.00000 -0.00035 -0.00035 1.87932 A29 1.94904 -0.00001 0.00000 -0.00016 -0.00017 1.94887 A30 1.90738 0.00000 0.00000 -0.00009 -0.00009 1.90729 A31 1.84431 0.00000 0.00000 -0.00002 -0.00001 1.84430 A32 2.15585 0.00001 0.00000 -0.00010 -0.00010 2.15574 A33 1.54453 -0.00002 0.00000 0.00031 0.00031 1.54484 A34 1.86415 0.00000 0.00000 0.00061 0.00061 1.86477 A35 1.86480 0.00000 0.00000 0.00086 0.00086 1.86566 A36 2.21854 0.00001 0.00000 -0.00044 -0.00044 2.21810 A37 1.99478 -0.00002 0.00000 -0.00046 -0.00047 1.99431 A38 1.90229 0.00002 0.00000 -0.00017 -0.00017 1.90211 A39 1.86435 0.00000 0.00000 -0.00050 -0.00050 1.86386 A40 1.54483 -0.00002 0.00000 -0.00134 -0.00133 1.54349 A41 1.86484 0.00000 0.00000 0.00059 0.00059 1.86544 A42 2.21839 0.00001 0.00000 0.00039 0.00039 2.21879 A43 1.90219 0.00002 0.00000 0.00036 0.00036 1.90255 A44 1.99468 -0.00002 0.00000 0.00007 0.00007 1.99475 A45 1.86545 -0.00001 0.00000 0.00006 0.00006 1.86551 A46 1.86546 -0.00002 0.00000 -0.00004 -0.00004 1.86543 A47 1.87431 0.00000 0.00000 0.00001 0.00001 1.87432 A48 1.91616 0.00000 0.00000 0.00005 0.00005 1.91620 A49 1.91798 -0.00001 0.00000 -0.00001 -0.00001 1.91797 A50 1.91618 0.00000 0.00000 -0.00009 -0.00009 1.91609 A51 1.91801 -0.00001 0.00000 -0.00018 -0.00018 1.91783 A52 1.92068 0.00002 0.00000 0.00021 0.00021 1.92090 A53 1.05726 -0.00001 0.00000 -0.00250 -0.00250 1.05476 A54 1.82370 0.00001 0.00000 -0.00035 -0.00035 1.82335 A55 1.82366 0.00001 0.00000 -0.00009 -0.00009 1.82357 D1 -0.60028 0.00000 0.00000 -0.00018 -0.00018 -0.60045 D2 2.99696 -0.00001 0.00000 -0.00099 -0.00099 2.99597 D3 1.13881 0.00000 0.00000 -0.00011 -0.00011 1.13870 D4 2.78426 0.00000 0.00000 -0.00059 -0.00059 2.78367 D5 0.09831 -0.00001 0.00000 -0.00140 -0.00140 0.09691 D6 -1.75984 0.00000 0.00000 -0.00052 -0.00052 -1.76036 D7 0.00012 0.00000 0.00000 -0.00067 -0.00067 -0.00055 D8 -2.89992 0.00000 0.00000 -0.00040 -0.00040 -2.90032 D9 2.90004 0.00000 0.00000 -0.00027 -0.00027 2.89976 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.74928 0.00000 0.00000 0.00007 0.00007 2.74935 D12 -1.53683 0.00000 0.00000 0.00015 0.00015 -1.53669 D13 0.56865 0.00000 0.00000 -0.00017 -0.00017 0.56848 D14 -0.83196 0.00001 0.00000 0.00088 0.00088 -0.83108 D15 1.16512 0.00001 0.00000 0.00096 0.00096 1.16607 D16 -3.01259 0.00001 0.00000 0.00064 0.00064 -3.01195 D17 0.95807 0.00000 0.00000 0.00052 0.00052 0.95858 D18 2.95514 0.00000 0.00000 0.00059 0.00059 2.95574 D19 -1.22256 0.00000 0.00000 0.00027 0.00027 -1.22229 D20 -0.98640 0.00000 0.00000 -0.00002 -0.00002 -0.98641 D21 1.25645 0.00000 0.00000 -0.00019 -0.00019 1.25626 D22 -3.02025 -0.00002 0.00000 -0.00048 -0.00048 -3.02073 D23 1.13294 0.00000 0.00000 -0.00011 -0.00011 1.13283 D24 -2.90740 0.00001 0.00000 -0.00028 -0.00028 -2.90768 D25 -0.90092 -0.00002 0.00000 -0.00057 -0.00057 -0.90149 D26 -3.11371 0.00000 0.00000 0.00005 0.00005 -3.11367 D27 -0.87087 0.00001 0.00000 -0.00013 -0.00013 -0.87099 D28 1.13562 -0.00002 0.00000 -0.00042 -0.00042 1.13520 D29 0.60001 0.00000 0.00000 0.00172 0.00172 0.60172 D30 -2.78441 0.00000 0.00000 0.00145 0.00144 -2.78297 D31 -2.99680 0.00001 0.00000 0.00012 0.00012 -2.99668 D32 -0.09803 0.00001 0.00000 -0.00015 -0.00015 -0.09818 D33 -1.13875 0.00000 0.00000 -0.00014 -0.00014 -1.13889 D34 1.76002 0.00000 0.00000 -0.00041 -0.00041 1.75960 D35 -0.56827 0.00000 0.00000 -0.00199 -0.00199 -0.57025 D36 -2.74890 0.00000 0.00000 -0.00224 -0.00224 -2.75113 D37 1.53722 0.00000 0.00000 -0.00236 -0.00236 1.53486 D38 3.01256 -0.00001 0.00000 -0.00049 -0.00049 3.01207 D39 0.83193 -0.00001 0.00000 -0.00074 -0.00074 0.83119 D40 -1.16514 -0.00001 0.00000 -0.00086 -0.00086 -1.16600 D41 1.22262 0.00000 0.00000 -0.00069 -0.00069 1.22194 D42 -0.95801 0.00000 0.00000 -0.00094 -0.00093 -0.95894 D43 -2.95507 0.00000 0.00000 -0.00106 -0.00106 -2.95613 D44 -1.25651 0.00000 0.00000 0.00047 0.00047 -1.25603 D45 0.98635 0.00000 0.00000 0.00024 0.00024 0.98660 D46 3.02020 0.00002 0.00000 0.00077 0.00077 3.02097 D47 2.90733 0.00000 0.00000 0.00069 0.00069 2.90802 D48 -1.13300 0.00000 0.00000 0.00046 0.00046 -1.13254 D49 0.90085 0.00002 0.00000 0.00098 0.00098 0.90183 D50 0.87080 -0.00001 0.00000 0.00053 0.00053 0.87132 D51 3.11366 0.00000 0.00000 0.00029 0.00029 3.11395 D52 -1.13568 0.00002 0.00000 0.00082 0.00082 -1.13487 D53 -1.77388 0.00001 0.00000 0.00249 0.00249 -1.77139 D54 2.48961 0.00001 0.00000 0.00244 0.00244 2.49206 D55 0.41747 0.00001 0.00000 0.00275 0.00275 0.42022 D56 -0.00020 0.00000 0.00000 0.00116 0.00116 0.00096 D57 2.15924 0.00001 0.00000 0.00186 0.00186 2.16110 D58 -2.08976 0.00001 0.00000 0.00169 0.00169 -2.08807 D59 -2.15965 -0.00001 0.00000 0.00050 0.00050 -2.15915 D60 -0.00021 0.00000 0.00000 0.00120 0.00120 0.00099 D61 2.03398 0.00000 0.00000 0.00102 0.00102 2.03501 D62 2.08932 -0.00001 0.00000 0.00082 0.00082 2.09014 D63 -2.03442 0.00000 0.00000 0.00152 0.00152 -2.03291 D64 -0.00023 0.00000 0.00000 0.00134 0.00134 0.00111 D65 -0.45144 -0.00001 0.00000 -0.00327 -0.00327 -0.45470 D66 1.27084 -0.00001 0.00000 -0.00362 -0.00362 1.26722 D67 1.77419 -0.00001 0.00000 -0.00424 -0.00424 1.76995 D68 -0.41715 -0.00001 0.00000 -0.00456 -0.00456 -0.42171 D69 -2.48928 -0.00001 0.00000 -0.00435 -0.00435 -2.49363 D70 0.45130 0.00001 0.00000 0.00407 0.00407 0.45536 D71 -1.27105 0.00001 0.00000 0.00487 0.00486 -1.26618 D72 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D73 -1.76668 0.00002 0.00000 0.00196 0.00196 -1.76472 D74 2.00890 0.00001 0.00000 0.00056 0.00056 2.00946 D75 1.76621 -0.00002 0.00000 0.00066 0.00066 1.76688 D76 -0.00048 0.00000 0.00000 0.00268 0.00268 0.00220 D77 -2.50808 -0.00001 0.00000 0.00128 0.00128 -2.50680 D78 -2.00877 -0.00001 0.00000 -0.00130 -0.00130 -2.01007 D79 2.50772 0.00002 0.00000 0.00072 0.00072 2.50844 D80 0.00012 0.00000 0.00000 -0.00069 -0.00069 -0.00056 D81 -1.90934 -0.00001 0.00000 -0.00124 -0.00124 -1.91058 D82 2.69629 0.00002 0.00000 -0.00186 -0.00186 2.69443 D83 0.09903 0.00000 0.00000 -0.00016 -0.00016 0.09887 D84 1.90936 0.00001 0.00000 0.00117 0.00117 1.91052 D85 -0.09922 0.00000 0.00000 0.00126 0.00126 -0.09796 D86 -2.69595 -0.00002 0.00000 -0.00006 -0.00006 -2.69601 D87 -0.15868 0.00000 0.00000 0.00094 0.00094 -0.15774 D88 -2.24124 0.00000 0.00000 0.00101 0.00101 -2.24022 D89 1.92711 -0.00002 0.00000 0.00073 0.00073 1.92783 D90 0.15875 0.00000 0.00000 -0.00136 -0.00136 0.15739 D91 2.24130 0.00000 0.00000 -0.00135 -0.00135 2.23995 D92 -1.92701 0.00002 0.00000 -0.00125 -0.00125 -1.92827 D93 -1.57738 0.00001 0.00000 0.00142 0.00142 -1.57597 D94 -0.48153 0.00001 0.00000 -0.00126 -0.00126 -0.48279 D95 0.48151 -0.00001 0.00000 0.00131 0.00131 0.48283 D96 1.57737 -0.00001 0.00000 -0.00136 -0.00136 1.57600 D97 2.59368 0.00000 0.00000 0.00123 0.00123 2.59491 D98 -2.59365 0.00000 0.00000 -0.00145 -0.00145 -2.59510 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006742 0.001800 NO RMS Displacement 0.001240 0.001200 NO Predicted change in Energy=-4.018028D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118419 0.704221 -0.656844 2 6 0 -1.176530 1.364790 0.117124 3 6 0 -1.175597 -1.364264 0.115668 4 6 0 -2.118284 -0.703537 -0.657430 5 1 0 -2.684006 1.244975 -1.413219 6 1 0 -2.683749 -1.243805 -1.414225 7 6 0 -0.729510 0.778874 1.440868 8 1 0 0.253523 1.183101 1.706348 9 1 0 -1.418680 1.141486 2.216201 10 6 0 -0.729691 -0.779284 1.440311 11 1 0 0.252974 -1.183890 1.706473 12 1 0 -1.419788 -1.142308 2.214600 13 1 0 -1.073371 -2.444428 0.021460 14 1 0 -1.074136 2.444963 0.023292 15 6 0 0.739467 -0.694570 -0.998151 16 1 0 0.460036 -1.344015 -1.810991 17 6 0 0.740194 0.694646 -0.998050 18 1 0 0.459814 1.345061 -1.809717 19 8 0 1.822928 -1.148328 -0.249315 20 8 0 1.823362 1.147665 -0.248774 21 6 0 2.431913 -0.000631 0.334721 22 1 0 3.508526 -0.000726 0.119047 23 1 0 2.265135 -0.000779 1.420645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386554 0.000000 3 C 2.400899 2.729055 0.000000 4 C 1.407757 2.401002 1.386687 0.000000 5 H 1.088305 2.151462 3.379486 2.165169 0.000000 6 H 2.165186 3.379573 2.151652 1.088293 2.488781 7 C 2.516949 1.515065 2.558943 2.920460 3.490432 8 H 3.382323 2.145623 3.325916 3.843477 4.285394 9 H 2.989184 2.124765 3.278736 3.485873 3.845055 10 C 2.920173 2.558817 1.515162 2.516833 4.007444 11 H 3.843661 3.326452 2.145696 3.382549 4.925212 12 H 3.484672 3.277823 2.124714 2.988139 4.523100 13 H 3.386179 3.811816 1.089073 2.140897 4.273657 14 H 2.140863 1.089065 3.811698 3.386248 2.468849 15 C 3.200096 3.025862 2.314423 2.878004 3.956549 16 H 3.489378 3.705888 2.527394 2.896316 4.092200 17 C 2.878920 2.316579 3.024853 3.200286 3.492903 18 H 2.896046 2.527989 3.704338 3.488711 3.170305 19 O 4.374041 3.930240 3.028365 3.987173 5.234026 20 O 3.987581 3.029914 3.928914 4.373845 4.656369 21 C 4.710152 3.864270 3.862850 4.709854 5.547924 22 H 5.723763 4.879999 4.878550 5.723447 6.499774 23 H 4.901890 3.925430 3.924372 4.901696 5.837524 6 7 8 9 10 6 H 0.000000 7 C 4.007722 0.000000 8 H 4.924979 1.095551 0.000000 9 H 4.524379 1.098901 1.748697 0.000000 10 C 3.490344 1.558158 2.210981 2.183132 0.000000 11 H 4.285638 2.210942 2.366990 2.908886 1.095527 12 H 3.843992 2.183137 2.909607 2.283794 1.098883 13 H 2.469009 3.538734 4.214079 4.218401 2.214489 14 H 4.273678 2.214529 2.487499 2.574221 3.538694 15 C 3.491874 3.205892 3.328078 4.284945 2.848105 16 H 3.170308 4.061560 4.335970 5.091715 3.507897 17 C 3.956537 2.848762 2.790915 3.897667 3.206031 18 H 4.091532 3.507330 3.525834 4.447269 4.060843 19 O 4.655779 3.617425 3.423917 4.672262 3.083325 20 O 5.233685 3.083513 2.507619 4.072711 3.617212 21 C 5.547459 3.438864 2.833366 4.435252 3.438658 22 H 6.499265 4.507320 3.809989 5.475404 4.507147 23 H 5.837213 3.094538 2.351548 3.938041 3.094421 11 12 13 14 15 11 H 0.000000 12 H 1.748730 0.000000 13 H 2.487452 2.573983 0.000000 14 H 4.214604 4.217798 4.889392 0.000000 15 C 2.791254 3.896745 2.718086 3.766851 0.000000 16 H 3.527190 4.447450 2.630613 4.480473 1.077298 17 C 3.328772 4.284979 3.765927 2.720026 1.389215 18 H 4.336123 5.090682 4.479297 2.631104 2.212903 19 O 2.508211 4.072607 3.184611 4.623747 1.393034 20 O 3.424216 4.672281 4.622469 3.186298 2.265000 21 C 2.833651 4.435423 4.284541 4.286058 2.263288 22 H 3.810303 5.475658 5.193744 5.195320 3.065492 23 H 2.351646 3.938542 4.367466 4.368636 2.942717 16 17 18 19 20 16 H 0.000000 17 C 2.212578 0.000000 18 H 2.689077 1.077245 0.000000 19 O 2.081971 2.264833 3.241901 0.000000 20 O 3.241551 1.392801 2.082011 2.295993 0.000000 21 C 3.208904 2.263096 3.209155 1.424489 1.424564 22 H 3.850034 3.065144 3.850444 2.072177 2.072166 23 H 3.937783 2.942643 3.937729 2.073929 2.073897 21 22 23 21 C 0.000000 22 H 1.098003 0.000000 23 H 1.098656 1.800050 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 -2.109851 0.702841 -0.727311 2 6 0 -1.194900 1.364571 0.077369 3 6 0 -1.193104 -1.364483 0.078953 4 6 0 -2.109276 -0.704916 -0.726341 5 1 0 -2.649671 1.242579 -1.502994 6 1 0 -2.648637 -1.246201 -1.501248 7 6 0 -0.792773 0.780250 1.416132 8 1 0 0.180588 1.185096 1.714292 9 1 0 -1.507903 1.143476 2.167291 10 6 0 -0.792470 -0.777907 1.417287 11 1 0 0.180743 -1.181893 1.717006 12 1 0 -1.508275 -1.140318 2.168170 13 1 0 -1.087424 -2.444715 -0.010549 14 1 0 -1.089711 2.444675 -0.014133 15 6 0 0.758368 -0.695362 -0.970136 16 1 0 0.506808 -1.345788 -1.791253 17 6 0 0.758676 0.693853 -0.971542 18 1 0 0.505740 1.343288 -1.792952 19 8 0 1.815994 -1.147939 -0.184552 20 8 0 1.815724 1.148053 -0.186528 21 6 0 2.404516 0.000600 0.418499 22 1 0 3.487813 0.000630 0.239394 23 1 0 2.201072 0.001581 1.498154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100560 1.0126838 0.9486177 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 650.5212543008 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\exo\exo_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000494 0.000193 -0.000115 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.488668907 A.U. after 9 cycles NFock= 9 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 -0.000029331 -0.000015536 -0.000010502 2 6 0.000045210 -0.000000195 -0.000010147 3 6 -0.000022460 0.000017746 0.000007763 4 6 0.000026046 0.000007182 0.000002590 5 1 -0.000001097 -0.000001801 0.000000364 6 1 0.000001246 -0.000000102 -0.000002230 7 6 -0.000007567 0.000003379 0.000022732 8 1 0.000004954 0.000004779 -0.000012973 9 1 0.000004103 -0.000002252 0.000000107 10 6 -0.000006003 -0.000008275 0.000001117 11 1 0.000014812 -0.000006288 -0.000006669 12 1 0.000002837 0.000000885 0.000002312 13 1 0.000007096 0.000001441 -0.000009919 14 1 -0.000011650 0.000002007 0.000001510 15 6 0.000047723 -0.000025736 -0.000002290 16 1 -0.000009608 -0.000002520 0.000009286 17 6 -0.000051383 0.000033119 0.000030712 18 1 0.000014457 0.000002423 -0.000011727 19 8 0.000003608 0.000050590 0.000020666 20 8 0.000024503 -0.000053981 0.000013364 21 6 -0.000045034 -0.000003230 -0.000039798 22 1 -0.000001037 -0.000003685 -0.000003733 23 1 -0.000011422 0.000000053 -0.000002536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053981 RMS 0.000019099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047098 RMS 0.000006993 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 --- -0.03925 0.00061 0.00119 0.00210 0.00368 Eigenvalues --- 0.00512 0.01368 0.01412 0.01474 0.01492 Eigenvalues --- 0.01796 0.01978 0.02291 0.02353 0.02510 Eigenvalues --- 0.02901 0.03108 0.03312 0.03321 0.03726 Eigenvalues --- 0.04110 0.04285 0.04726 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05465 0.06153 0.06462 Eigenvalues --- 0.08226 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15479 0.16202 Eigenvalues --- 0.16906 0.18893 0.23009 0.23905 0.25518 Eigenvalues --- 0.26021 0.27564 0.28224 0.29804 0.30385 Eigenvalues --- 0.30981 0.32066 0.33288 0.33982 0.35165 Eigenvalues --- 0.35185 0.36041 0.36145 0.38805 0.38926 Eigenvalues --- 0.40705 0.40978 0.43197 Eigenvectors required to have negative eigenvalues: R10 R6 D77 D79 D82 1 -0.56877 -0.56131 0.17302 -0.17017 -0.14965 D86 R20 D75 D73 D29 1 0.14692 0.13147 0.11751 -0.11408 0.10680 RFO step: Lambda0=1.012748352D-08 Lambda=-3.01810108D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068457 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62021 0.00002 0.00000 0.00028 0.00028 2.62049 R2 2.66028 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R4 2.86306 0.00001 0.00000 0.00022 0.00022 2.86328 R5 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 R6 4.37770 -0.00001 0.00000 -0.00472 -0.00472 4.37298 R7 2.62046 -0.00001 0.00000 -0.00033 -0.00033 2.62013 R8 2.86324 -0.00001 0.00000 -0.00021 -0.00021 2.86303 R9 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05803 R10 4.37363 -0.00001 0.00000 0.00496 0.00496 4.37859 R11 2.05657 0.00000 0.00000 0.00003 0.00003 2.05660 R12 2.07029 0.00000 0.00000 -0.00004 -0.00004 2.07025 R13 2.07662 0.00000 0.00000 -0.00005 -0.00005 2.07658 R14 2.94449 0.00000 0.00000 0.00003 0.00003 2.94452 R15 4.44378 0.00000 0.00000 0.00070 0.00070 4.44448 R16 2.07025 0.00000 0.00000 0.00007 0.00007 2.07032 R17 2.07659 0.00000 0.00000 0.00004 0.00004 2.07662 R18 4.44397 -0.00001 0.00000 0.00043 0.00043 4.44440 R19 2.03580 0.00000 0.00000 -0.00012 -0.00012 2.03567 R20 2.62524 0.00000 0.00000 0.00000 0.00000 2.62523 R21 2.63245 -0.00002 0.00000 -0.00056 -0.00056 2.63189 R22 2.03570 0.00001 0.00000 0.00012 0.00012 2.03582 R23 2.63201 -0.00001 0.00000 0.00050 0.00050 2.63251 R24 2.69189 -0.00005 0.00000 0.00004 0.00004 2.69193 R25 2.69204 -0.00004 0.00000 -0.00030 -0.00030 2.69173 R26 2.07492 0.00000 0.00000 0.00002 0.00002 2.07494 R27 2.07616 0.00000 0.00000 -0.00001 -0.00001 2.07615 A1 2.06755 -0.00001 0.00000 -0.00036 -0.00036 2.06719 A2 2.09932 0.00001 0.00000 0.00016 0.00016 2.09948 A3 2.09052 0.00000 0.00000 0.00006 0.00006 2.09057 A4 2.09890 0.00000 0.00000 -0.00046 -0.00046 2.09844 A5 2.08093 0.00000 0.00000 -0.00021 -0.00021 2.08072 A6 1.72696 0.00000 0.00000 0.00094 0.00094 1.72790 A7 2.01651 0.00000 0.00000 -0.00022 -0.00022 2.01630 A8 1.63544 0.00000 0.00000 0.00103 0.00103 1.63647 A9 1.73924 0.00000 0.00000 0.00002 0.00002 1.73926 A10 2.09846 0.00001 0.00000 0.00057 0.00057 2.09903 A11 2.08078 0.00000 0.00000 0.00016 0.00016 2.08094 A12 1.72777 0.00000 0.00000 -0.00101 -0.00101 1.72676 A13 2.01632 0.00000 0.00000 0.00026 0.00026 2.01657 A14 1.63635 0.00000 0.00000 -0.00108 -0.00108 1.63527 A15 1.73928 -0.00001 0.00000 -0.00012 -0.00012 1.73917 A16 2.06725 0.00001 0.00000 0.00036 0.00036 2.06761 A17 2.09056 0.00000 0.00000 -0.00005 -0.00005 2.09051 A18 2.09945 0.00000 0.00000 -0.00016 -0.00016 2.09929 A19 1.91111 -0.00001 0.00000 -0.00001 -0.00001 1.91109 A20 1.87948 0.00000 0.00000 -0.00016 -0.00016 1.87932 A21 1.96750 0.00000 0.00000 0.00005 0.00005 1.96755 A22 1.84420 0.00000 0.00000 0.00012 0.00012 1.84432 A23 1.94890 0.00000 0.00000 -0.00002 -0.00002 1.94888 A24 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A25 2.15602 -0.00001 0.00000 -0.00022 -0.00022 2.15579 A26 1.96756 0.00000 0.00000 -0.00007 -0.00007 1.96748 A27 1.91112 0.00000 0.00000 -0.00001 -0.00001 1.91111 A28 1.87932 0.00000 0.00000 0.00020 0.00020 1.87952 A29 1.94887 0.00000 0.00000 0.00004 0.00004 1.94891 A30 1.90729 0.00000 0.00000 -0.00003 -0.00003 1.90726 A31 1.84430 0.00000 0.00000 -0.00012 -0.00012 1.84418 A32 2.15574 -0.00001 0.00000 0.00035 0.00035 2.15609 A33 1.54484 -0.00001 0.00000 -0.00169 -0.00169 1.54316 A34 1.86477 0.00000 0.00000 -0.00110 -0.00110 1.86366 A35 1.86566 0.00001 0.00000 -0.00029 -0.00029 1.86537 A36 2.21810 0.00000 0.00000 0.00090 0.00089 2.21899 A37 1.99431 0.00000 0.00000 0.00054 0.00054 1.99485 A38 1.90211 0.00000 0.00000 0.00051 0.00051 1.90262 A39 1.86386 0.00000 0.00000 0.00108 0.00108 1.86494 A40 1.54349 0.00000 0.00000 0.00156 0.00156 1.54505 A41 1.86544 0.00001 0.00000 0.00027 0.00027 1.86571 A42 2.21879 0.00000 0.00000 -0.00075 -0.00075 2.21804 A43 1.90255 -0.00002 0.00000 -0.00056 -0.00056 1.90199 A44 1.99475 0.00001 0.00000 -0.00052 -0.00052 1.99423 A45 1.86551 0.00000 0.00000 -0.00007 -0.00007 1.86544 A46 1.86543 0.00001 0.00000 0.00013 0.00013 1.86556 A47 1.87432 0.00001 0.00000 0.00004 0.00004 1.87436 A48 1.91620 0.00000 0.00000 -0.00013 -0.00013 1.91607 A49 1.91797 0.00000 0.00000 -0.00018 -0.00018 1.91779 A50 1.91609 0.00000 0.00000 0.00013 0.00013 1.91623 A51 1.91783 0.00000 0.00000 0.00015 0.00015 1.91798 A52 1.92090 0.00000 0.00000 -0.00001 -0.00001 1.92089 A53 1.05476 0.00001 0.00000 -0.00013 -0.00013 1.05464 A54 1.82335 0.00000 0.00000 0.00006 0.00006 1.82341 A55 1.82357 0.00000 0.00000 -0.00041 -0.00041 1.82316 D1 -0.60045 0.00000 0.00000 -0.00144 -0.00144 -0.60189 D2 2.99597 0.00000 0.00000 0.00079 0.00079 2.99676 D3 1.13870 0.00000 0.00000 0.00025 0.00025 1.13894 D4 2.78367 0.00000 0.00000 -0.00076 -0.00076 2.78292 D5 0.09691 0.00000 0.00000 0.00147 0.00147 0.09838 D6 -1.76036 0.00000 0.00000 0.00093 0.00093 -1.75943 D7 -0.00055 0.00001 0.00000 0.00134 0.00134 0.00079 D8 -2.90032 0.00000 0.00000 0.00069 0.00069 -2.89963 D9 2.89976 0.00000 0.00000 0.00068 0.00068 2.90044 D10 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D11 2.74935 0.00000 0.00000 0.00198 0.00198 2.75133 D12 -1.53669 0.00000 0.00000 0.00203 0.00203 -1.53466 D13 0.56848 0.00000 0.00000 0.00199 0.00199 0.57046 D14 -0.83108 0.00000 0.00000 -0.00016 -0.00016 -0.83125 D15 1.16607 0.00000 0.00000 -0.00012 -0.00012 1.16595 D16 -3.01195 0.00000 0.00000 -0.00016 -0.00016 -3.01211 D17 0.95858 0.00000 0.00000 0.00034 0.00034 0.95892 D18 2.95574 0.00000 0.00000 0.00039 0.00039 2.95612 D19 -1.22229 0.00000 0.00000 0.00034 0.00034 -1.22194 D20 -0.98641 0.00000 0.00000 -0.00022 -0.00022 -0.98664 D21 1.25626 0.00000 0.00000 -0.00023 -0.00023 1.25603 D22 -3.02073 0.00001 0.00000 -0.00024 -0.00024 -3.02098 D23 1.13283 0.00000 0.00000 -0.00030 -0.00030 1.13253 D24 -2.90768 0.00000 0.00000 -0.00031 -0.00030 -2.90799 D25 -0.90149 0.00001 0.00000 -0.00032 -0.00032 -0.90181 D26 -3.11367 0.00000 0.00000 -0.00029 -0.00029 -3.11396 D27 -0.87099 0.00000 0.00000 -0.00030 -0.00030 -0.87129 D28 1.13520 0.00001 0.00000 -0.00031 -0.00031 1.13489 D29 0.60172 0.00000 0.00000 -0.00159 -0.00159 0.60013 D30 -2.78297 0.00000 0.00000 -0.00092 -0.00092 -2.78389 D31 -2.99668 0.00000 0.00000 0.00090 0.00090 -2.99578 D32 -0.09818 0.00000 0.00000 0.00157 0.00157 -0.09661 D33 -1.13889 -0.00001 0.00000 0.00017 0.00017 -1.13872 D34 1.75960 0.00000 0.00000 0.00084 0.00084 1.76045 D35 -0.57025 0.00000 0.00000 0.00214 0.00214 -0.56812 D36 -2.75113 0.00000 0.00000 0.00214 0.00214 -2.74899 D37 1.53486 0.00000 0.00000 0.00218 0.00218 1.53705 D38 3.01207 0.00000 0.00000 -0.00024 -0.00024 3.01183 D39 0.83119 0.00000 0.00000 -0.00023 -0.00023 0.83096 D40 -1.16600 0.00000 0.00000 -0.00019 -0.00019 -1.16619 D41 1.22194 0.00000 0.00000 0.00040 0.00040 1.22233 D42 -0.95894 0.00000 0.00000 0.00041 0.00041 -0.95853 D43 -2.95613 0.00000 0.00000 0.00045 0.00045 -2.95569 D44 -1.25603 0.00000 0.00000 -0.00029 -0.00029 -1.25632 D45 0.98660 0.00000 0.00000 -0.00018 -0.00018 0.98641 D46 3.02097 0.00000 0.00000 -0.00028 -0.00028 3.02069 D47 2.90802 -0.00001 0.00000 -0.00046 -0.00046 2.90756 D48 -1.13254 -0.00001 0.00000 -0.00035 -0.00035 -1.13289 D49 0.90183 -0.00001 0.00000 -0.00044 -0.00044 0.90138 D50 0.87132 0.00000 0.00000 -0.00046 -0.00046 0.87086 D51 3.11395 0.00000 0.00000 -0.00035 -0.00035 3.11360 D52 -1.13487 -0.00001 0.00000 -0.00045 -0.00045 -1.13531 D53 -1.77139 0.00000 0.00000 0.00167 0.00167 -1.76971 D54 2.49206 0.00000 0.00000 0.00181 0.00181 2.49386 D55 0.42022 0.00000 0.00000 0.00171 0.00171 0.42193 D56 0.00096 0.00000 0.00000 -0.00221 -0.00221 -0.00125 D57 2.16110 -0.00001 0.00000 -0.00224 -0.00224 2.15886 D58 -2.08807 0.00000 0.00000 -0.00239 -0.00239 -2.09046 D59 -2.15915 0.00001 0.00000 -0.00221 -0.00221 -2.16136 D60 0.00099 0.00000 0.00000 -0.00224 -0.00224 -0.00126 D61 2.03501 0.00000 0.00000 -0.00239 -0.00239 2.03262 D62 2.09014 0.00000 0.00000 -0.00236 -0.00236 2.08778 D63 -2.03291 0.00000 0.00000 -0.00240 -0.00240 -2.03530 D64 0.00111 0.00000 0.00000 -0.00254 -0.00254 -0.00143 D65 -0.45470 0.00000 0.00000 -0.00074 -0.00074 -0.45544 D66 1.26722 0.00000 0.00000 -0.00127 -0.00127 1.26595 D67 1.76995 0.00000 0.00000 0.00164 0.00164 1.77158 D68 -0.42171 0.00000 0.00000 0.00171 0.00171 -0.42000 D69 -2.49363 0.00000 0.00000 0.00180 0.00180 -2.49182 D70 0.45536 0.00000 0.00000 -0.00078 -0.00078 0.45459 D71 -1.26618 0.00000 0.00000 -0.00104 -0.00104 -1.26722 D72 -0.00005 0.00000 0.00000 0.00010 0.00010 0.00005 D73 -1.76472 0.00000 0.00000 -0.00254 -0.00254 -1.76726 D74 2.00946 0.00001 0.00000 0.00070 0.00070 2.01016 D75 1.76688 -0.00001 0.00000 -0.00266 -0.00266 1.76422 D76 0.00220 -0.00001 0.00000 -0.00530 -0.00530 -0.00310 D77 -2.50680 0.00000 0.00000 -0.00206 -0.00206 -2.50886 D78 -2.01007 0.00000 0.00000 0.00076 0.00076 -2.00931 D79 2.50844 -0.00001 0.00000 -0.00188 -0.00188 2.50656 D80 -0.00056 0.00001 0.00000 0.00136 0.00136 0.00080 D81 -1.91058 0.00000 0.00000 -0.00008 -0.00008 -1.91066 D82 2.69443 0.00000 0.00000 0.00182 0.00182 2.69625 D83 0.09887 -0.00001 0.00000 -0.00127 -0.00127 0.09760 D84 1.91052 0.00000 0.00000 0.00022 0.00022 1.91074 D85 -0.09796 0.00000 0.00000 -0.00091 -0.00091 -0.09887 D86 -2.69601 0.00001 0.00000 0.00196 0.00196 -2.69404 D87 -0.15774 0.00000 0.00000 0.00070 0.00070 -0.15704 D88 -2.24022 0.00000 0.00000 0.00059 0.00059 -2.23964 D89 1.92783 0.00001 0.00000 0.00080 0.00080 1.92863 D90 0.15739 0.00000 0.00000 0.00014 0.00014 0.15753 D91 2.23995 0.00000 0.00000 0.00008 0.00008 2.24003 D92 -1.92827 0.00000 0.00000 0.00025 0.00025 -1.92802 D93 -1.57597 -0.00001 0.00000 0.00003 0.00003 -1.57594 D94 -0.48279 0.00000 0.00000 -0.00016 -0.00016 -0.48295 D95 0.48283 0.00000 0.00000 0.00006 0.00006 0.48288 D96 1.57600 0.00001 0.00000 -0.00013 -0.00013 1.57587 D97 2.59491 0.00000 0.00000 0.00031 0.00031 2.59522 D98 -2.59510 0.00001 0.00000 0.00012 0.00012 -2.59497 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002789 0.001800 NO RMS Displacement 0.000685 0.001200 YES Predicted change in Energy=-1.458428D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118115 0.704323 -0.657061 2 6 0 -1.175199 1.364305 0.116423 3 6 0 -1.177073 -1.364736 0.116420 4 6 0 -2.118590 -0.703433 -0.657300 5 1 0 -2.683387 1.245180 -1.413578 6 1 0 -2.684241 -1.243600 -1.414051 7 6 0 -0.729583 0.778447 1.440801 8 1 0 0.253140 1.182698 1.707302 9 1 0 -1.419703 1.141159 2.215207 10 6 0 -0.729725 -0.779728 1.440436 11 1 0 0.253277 -1.184331 1.705519 12 1 0 -1.418829 -1.142646 2.215686 13 1 0 -1.074840 -2.444856 0.021812 14 1 0 -1.072767 2.444512 0.022897 15 6 0 0.740201 -0.694116 -0.998499 16 1 0 0.459467 -1.344114 -1.810362 17 6 0 0.739499 0.695096 -0.997604 18 1 0 0.460403 1.345082 -1.810140 19 8 0 1.823153 -1.147762 -0.249412 20 8 0 1.823079 1.148150 -0.248456 21 6 0 2.431971 0.000035 0.334648 22 1 0 3.508549 0.000079 0.118751 23 1 0 2.265426 -0.000531 1.420603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386703 0.000000 3 C 2.401008 2.729042 0.000000 4 C 1.407756 2.400869 1.386513 0.000000 5 H 1.088290 2.151679 3.379576 2.165189 0.000000 6 H 2.165164 3.379457 2.151412 1.088308 2.488780 7 C 2.516851 1.515183 2.558801 2.920159 3.490367 8 H 3.382589 2.145700 3.326535 3.843687 4.285672 9 H 2.988064 2.124728 3.277695 3.484574 3.843929 10 C 2.920535 2.558972 1.515048 2.516994 4.007797 11 H 3.843475 3.325856 2.145619 3.382296 4.924965 12 H 3.486111 3.278882 2.124779 2.989418 4.524641 13 H 3.386239 3.811657 1.089064 2.140832 4.273655 14 H 2.140877 1.089076 3.811823 3.386144 2.468998 15 C 3.200341 3.024716 2.317049 2.879095 3.956528 16 H 3.488571 3.704075 2.528078 2.895929 4.091382 17 C 2.877848 2.314079 3.026087 3.200056 3.491672 18 H 2.896363 2.527292 3.706221 3.489507 3.170276 19 O 4.373784 3.928668 3.030226 3.987623 5.233579 20 O 3.987098 3.028124 3.930476 4.374045 4.655659 21 C 4.709861 3.862710 3.864637 4.710247 5.547392 22 H 5.723390 4.878383 4.880346 5.723799 6.499106 23 H 4.901932 3.924483 3.925907 4.902178 5.837390 6 7 8 9 10 6 H 0.000000 7 C 4.007435 0.000000 8 H 4.925239 1.095531 0.000000 9 H 4.523013 1.098877 1.748742 0.000000 10 C 3.490473 1.558175 2.210963 2.183151 0.000000 11 H 4.285352 2.211015 2.367031 2.909734 1.095566 12 H 3.845316 2.183141 2.908807 2.283805 1.098902 13 H 2.468783 3.538702 4.214683 4.217750 2.214554 14 H 4.273621 2.214498 2.487453 2.573969 3.538760 15 C 3.493053 3.206071 3.328817 4.285012 2.848932 16 H 3.170184 4.060685 4.336048 5.090488 3.507192 17 C 3.956509 2.847975 2.791203 3.896572 3.205895 18 H 4.092303 3.507956 3.527283 4.447448 4.061707 19 O 4.656412 3.617121 3.424137 4.672218 3.083541 20 O 5.234025 3.083238 2.508165 4.072508 3.617441 21 C 5.547991 3.438738 2.833756 4.435545 3.439058 22 H 6.499759 4.507265 3.810482 5.475843 4.507540 23 H 5.837781 3.094721 2.351919 3.938912 3.094911 11 12 13 14 15 11 H 0.000000 12 H 1.748698 0.000000 13 H 2.487506 2.574328 0.000000 14 H 4.214038 4.218505 4.889368 0.000000 15 C 2.790900 3.897894 2.720385 3.765779 0.000000 16 H 3.525545 4.447207 2.631082 4.479092 1.077232 17 C 3.327992 4.284963 3.767006 2.717753 1.389213 18 H 4.335976 5.091913 4.480697 2.630471 2.212550 19 O 2.507510 4.072737 3.186594 4.622222 1.392735 20 O 3.423853 4.672228 4.623924 3.184354 2.264759 21 C 2.833499 4.435390 4.286383 4.284372 2.263010 22 H 3.810178 5.475583 5.195629 5.193544 3.064948 23 H 2.351873 3.938315 4.369064 4.367534 2.942691 16 17 18 19 20 16 H 0.000000 17 C 2.213001 0.000000 18 H 2.689196 1.077308 0.000000 19 O 2.082008 2.264999 3.241486 0.000000 20 O 3.241970 1.393064 2.081953 2.295912 0.000000 21 C 3.209140 2.263287 3.208792 1.424508 1.424404 22 H 3.850355 3.065442 3.849786 2.072110 2.072128 23 H 3.937745 2.942800 3.937827 2.073812 2.073860 21 22 23 21 C 0.000000 22 H 1.098013 0.000000 23 H 1.098651 1.800048 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 -2.109174 0.705281 -0.726208 2 6 0 -1.192836 1.364462 0.079242 3 6 0 -1.195282 -1.364579 0.077110 4 6 0 -2.109937 -0.702474 -0.727528 5 1 0 -2.648407 1.246838 -1.501011 6 1 0 -2.649769 -1.241940 -1.503397 7 6 0 -0.792417 0.777505 1.417498 8 1 0 0.180809 1.181325 1.717409 9 1 0 -1.508273 1.139800 2.168380 10 6 0 -0.792874 -0.780669 1.415949 11 1 0 0.180508 -1.185702 1.713840 12 1 0 -1.507895 -1.144005 2.167160 13 1 0 -1.090134 -2.444651 -0.014802 14 1 0 -1.087070 2.444714 -0.009946 15 6 0 0.758765 -0.693576 -0.971780 16 1 0 0.505530 -1.342899 -1.793170 17 6 0 0.758325 0.695636 -0.969857 18 1 0 0.507023 1.346296 -1.790880 19 8 0 1.815651 -1.148038 -0.186817 20 8 0 1.816028 1.147872 -0.184126 21 6 0 2.404596 -0.000823 0.418381 22 1 0 3.487864 -0.000871 0.239040 23 1 0 2.201397 -0.002163 1.498077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100814 1.0126694 0.9486088 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 650.5227315054 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\exo\exo_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000949 0.000001 0.000222 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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=0.40D-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 0.000037723 0.000001178 0.000009221 2 6 -0.000041020 -0.000013771 0.000012661 3 6 0.000057101 -0.000012713 -0.000012060 4 6 -0.000043266 0.000011572 -0.000011162 5 1 0.000002078 0.000000863 -0.000002426 6 1 -0.000001357 0.000001853 0.000001377 7 6 -0.000000517 0.000004481 -0.000008695 8 1 0.000012038 0.000002968 -0.000005261 9 1 0.000000734 0.000000182 0.000002282 10 6 -0.000003065 0.000003024 0.000023623 11 1 -0.000001989 -0.000000892 -0.000016079 12 1 0.000003415 0.000001763 -0.000000252 13 1 -0.000016131 -0.000002909 0.000007637 14 1 0.000011287 -0.000002217 -0.000008621 15 6 -0.000076189 -0.000017773 0.000027515 16 1 0.000018195 -0.000000161 -0.000016925 17 6 0.000068075 0.000007149 -0.000020314 18 1 -0.000016281 -0.000000278 0.000013364 19 8 0.000018832 0.000014064 -0.000002775 20 8 -0.000011275 -0.000008812 0.000008522 21 6 -0.000010186 0.000004991 -0.000006047 22 1 0.000000027 0.000005360 -0.000000431 23 1 -0.000008231 0.000000076 0.000004848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076189 RMS 0.000019069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028583 RMS 0.000005270 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 --- -0.03900 0.00078 0.00120 0.00218 0.00464 Eigenvalues --- 0.00516 0.01369 0.01410 0.01471 0.01492 Eigenvalues --- 0.01791 0.01985 0.02297 0.02351 0.02522 Eigenvalues --- 0.02900 0.03113 0.03311 0.03332 0.03730 Eigenvalues --- 0.04110 0.04285 0.04726 0.04992 0.05274 Eigenvalues --- 0.05289 0.05447 0.05459 0.06146 0.06462 Eigenvalues --- 0.08226 0.08330 0.08878 0.09345 0.11186 Eigenvalues --- 0.11771 0.12153 0.12716 0.15482 0.16205 Eigenvalues --- 0.16907 0.18909 0.23041 0.23908 0.25523 Eigenvalues --- 0.26021 0.27569 0.28225 0.29805 0.30385 Eigenvalues --- 0.30981 0.32067 0.33292 0.33991 0.35165 Eigenvalues --- 0.35186 0.36041 0.36145 0.38807 0.38926 Eigenvalues --- 0.40716 0.40982 0.43197 Eigenvectors required to have negative eigenvalues: R6 R10 D77 D79 D86 1 -0.56540 -0.56466 0.17138 -0.17131 0.14964 D82 R20 D75 D73 D29 1 -0.14964 0.13127 0.11571 -0.11538 0.10623 RFO step: Lambda0=1.754202412D-09 Lambda=-2.88860920D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059880 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62049 -0.00002 0.00000 -0.00018 -0.00018 2.62031 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R4 2.86328 -0.00001 0.00000 -0.00012 -0.00012 2.86316 R5 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R6 4.37298 0.00000 0.00000 0.00311 0.00311 4.37609 R7 2.62013 0.00003 0.00000 0.00016 0.00016 2.62030 R8 2.86303 0.00001 0.00000 0.00014 0.00014 2.86317 R9 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R10 4.37859 -0.00001 0.00000 -0.00291 -0.00291 4.37568 R11 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R12 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R13 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R14 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R15 4.44448 -0.00001 0.00000 -0.00373 -0.00373 4.44075 R16 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07029 R17 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07660 R18 4.44440 0.00000 0.00000 -0.00316 -0.00316 4.44124 R19 2.03567 0.00001 0.00000 0.00007 0.00007 2.03574 R20 2.62523 0.00000 0.00000 0.00002 0.00002 2.62525 R21 2.63189 0.00001 0.00000 0.00031 0.00031 2.63220 R22 2.03582 -0.00001 0.00000 -0.00007 -0.00007 2.03575 R23 2.63251 -0.00001 0.00000 -0.00031 -0.00031 2.63219 R24 2.69193 0.00000 0.00000 -0.00015 -0.00015 2.69178 R25 2.69173 -0.00001 0.00000 0.00006 0.00006 2.69179 R26 2.07494 0.00000 0.00000 -0.00003 -0.00003 2.07491 R27 2.07615 0.00000 0.00000 0.00003 0.00003 2.07618 A1 2.06719 0.00001 0.00000 0.00023 0.00023 2.06742 A2 2.09948 -0.00001 0.00000 -0.00010 -0.00010 2.09938 A3 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A4 2.09844 0.00001 0.00000 0.00037 0.00037 2.09881 A5 2.08072 0.00000 0.00000 0.00009 0.00008 2.08081 A6 1.72790 0.00000 0.00000 -0.00057 -0.00057 1.72733 A7 2.01630 0.00000 0.00000 0.00013 0.00013 2.01643 A8 1.63647 0.00000 0.00000 -0.00081 -0.00081 1.63566 A9 1.73926 -0.00001 0.00000 0.00006 0.00006 1.73932 A10 2.09903 0.00000 0.00000 -0.00029 -0.00030 2.09873 A11 2.08094 0.00000 0.00000 -0.00011 -0.00011 2.08083 A12 1.72676 0.00000 0.00000 0.00063 0.00063 1.72739 A13 2.01657 0.00000 0.00000 -0.00015 -0.00015 2.01642 A14 1.63527 0.00000 0.00000 0.00059 0.00059 1.63586 A15 1.73917 0.00001 0.00000 0.00004 0.00004 1.73920 A16 2.06761 -0.00001 0.00000 -0.00021 -0.00021 2.06740 A17 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A18 2.09929 0.00001 0.00000 0.00010 0.00010 2.09939 A19 1.91109 0.00000 0.00000 -0.00014 -0.00013 1.91096 A20 1.87932 0.00000 0.00000 0.00019 0.00019 1.87951 A21 1.96755 0.00000 0.00000 -0.00004 -0.00004 1.96751 A22 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A23 1.94888 0.00000 0.00000 0.00005 0.00005 1.94893 A24 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A25 2.15579 0.00000 0.00000 0.00003 0.00003 2.15582 A26 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A27 1.91111 0.00000 0.00000 -0.00008 -0.00008 1.91103 A28 1.87952 0.00000 0.00000 -0.00009 -0.00009 1.87943 A29 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A30 1.90726 0.00000 0.00000 0.00002 0.00002 1.90728 A31 1.84418 0.00000 0.00000 0.00010 0.00010 1.84428 A32 2.15609 0.00000 0.00000 -0.00052 -0.00052 2.15557 A33 1.54316 0.00001 0.00000 0.00103 0.00104 1.54419 A34 1.86366 0.00001 0.00000 0.00065 0.00065 1.86432 A35 1.86537 0.00001 0.00000 0.00014 0.00014 1.86551 A36 2.21899 0.00000 0.00000 -0.00048 -0.00048 2.21851 A37 1.99485 0.00000 0.00000 -0.00033 -0.00033 1.99452 A38 1.90262 -0.00001 0.00000 -0.00033 -0.00034 1.90229 A39 1.86494 -0.00001 0.00000 -0.00066 -0.00066 1.86427 A40 1.54505 0.00000 0.00000 -0.00090 -0.00090 1.54415 A41 1.86571 0.00000 0.00000 -0.00014 -0.00014 1.86557 A42 2.21804 0.00000 0.00000 0.00051 0.00051 2.21855 A43 1.90199 0.00001 0.00000 0.00027 0.00027 1.90227 A44 1.99423 0.00000 0.00000 0.00029 0.00029 1.99453 A45 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A46 1.86556 0.00000 0.00000 -0.00011 -0.00011 1.86545 A47 1.87436 0.00000 0.00000 -0.00004 -0.00004 1.87432 A48 1.91607 0.00000 0.00000 0.00008 0.00008 1.91615 A49 1.91779 0.00000 0.00000 0.00010 0.00010 1.91789 A50 1.91623 0.00000 0.00000 -0.00008 -0.00008 1.91615 A51 1.91798 0.00000 0.00000 -0.00009 -0.00009 1.91789 A52 1.92089 0.00000 0.00000 0.00003 0.00003 1.92092 A53 1.05464 0.00000 0.00000 0.00093 0.00093 1.05556 A54 1.82341 0.00000 0.00000 0.00046 0.00046 1.82386 A55 1.82316 0.00000 0.00000 0.00086 0.00086 1.82402 D1 -0.60189 0.00000 0.00000 0.00102 0.00102 -0.60087 D2 2.99676 0.00000 0.00000 -0.00046 -0.00046 2.99630 D3 1.13894 0.00001 0.00000 -0.00020 -0.00020 1.13874 D4 2.78292 0.00000 0.00000 0.00058 0.00058 2.78350 D5 0.09838 -0.00001 0.00000 -0.00090 -0.00090 0.09749 D6 -1.75943 0.00000 0.00000 -0.00064 -0.00064 -1.76007 D7 0.00079 -0.00001 0.00000 -0.00077 -0.00077 0.00002 D8 -2.89963 0.00000 0.00000 -0.00041 -0.00041 -2.90004 D9 2.90044 0.00000 0.00000 -0.00034 -0.00034 2.90010 D10 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D11 2.75133 0.00000 0.00000 -0.00154 -0.00154 2.74979 D12 -1.53466 0.00000 0.00000 -0.00157 -0.00157 -1.53622 D13 0.57046 0.00000 0.00000 -0.00147 -0.00147 0.56899 D14 -0.83125 0.00001 0.00000 -0.00013 -0.00013 -0.83138 D15 1.16595 0.00000 0.00000 -0.00016 -0.00016 1.16580 D16 -3.01211 0.00001 0.00000 -0.00006 -0.00006 -3.01217 D17 0.95892 0.00000 0.00000 -0.00045 -0.00045 0.95847 D18 2.95612 0.00000 0.00000 -0.00048 -0.00048 2.95564 D19 -1.22194 0.00000 0.00000 -0.00038 -0.00038 -1.22233 D20 -0.98664 0.00000 0.00000 0.00017 0.00017 -0.98647 D21 1.25603 0.00000 0.00000 0.00025 0.00025 1.25628 D22 -3.02098 0.00000 0.00000 0.00025 0.00025 -3.02073 D23 1.13253 0.00001 0.00000 0.00027 0.00027 1.13279 D24 -2.90799 0.00000 0.00000 0.00034 0.00034 -2.90764 D25 -0.90181 0.00000 0.00000 0.00035 0.00035 -0.90146 D26 -3.11396 0.00000 0.00000 0.00023 0.00023 -3.11373 D27 -0.87129 0.00000 0.00000 0.00031 0.00031 -0.87098 D28 1.13489 0.00000 0.00000 0.00031 0.00031 1.13520 D29 0.60013 0.00000 0.00000 0.00085 0.00085 0.60098 D30 -2.78389 0.00000 0.00000 0.00048 0.00048 -2.78341 D31 -2.99578 0.00000 0.00000 -0.00057 -0.00057 -2.99635 D32 -0.09661 -0.00001 0.00000 -0.00094 -0.00094 -0.09755 D33 -1.13872 0.00001 0.00000 -0.00016 -0.00016 -1.13888 D34 1.76045 0.00000 0.00000 -0.00053 -0.00053 1.75991 D35 -0.56812 0.00000 0.00000 -0.00131 -0.00131 -0.56943 D36 -2.74899 0.00000 0.00000 -0.00128 -0.00128 -2.75027 D37 1.53705 0.00000 0.00000 -0.00132 -0.00132 1.53573 D38 3.01183 0.00001 0.00000 0.00005 0.00005 3.01188 D39 0.83096 0.00001 0.00000 0.00007 0.00007 0.83103 D40 -1.16619 0.00001 0.00000 0.00004 0.00004 -1.16615 D41 1.22233 0.00000 0.00000 -0.00027 -0.00027 1.22207 D42 -0.95853 0.00000 0.00000 -0.00024 -0.00024 -0.95878 D43 -2.95569 0.00000 0.00000 -0.00028 -0.00028 -2.95596 D44 -1.25632 0.00000 0.00000 0.00013 0.00013 -1.25619 D45 0.98641 0.00000 0.00000 0.00013 0.00013 0.98654 D46 3.02069 -0.00001 0.00000 0.00013 0.00013 3.02082 D47 2.90756 0.00000 0.00000 0.00019 0.00019 2.90775 D48 -1.13289 0.00001 0.00000 0.00019 0.00019 -1.13270 D49 0.90138 0.00000 0.00000 0.00019 0.00019 0.90158 D50 0.87086 0.00000 0.00000 0.00021 0.00021 0.87107 D51 3.11360 0.00000 0.00000 0.00021 0.00021 3.11380 D52 -1.13531 -0.00001 0.00000 0.00021 0.00021 -1.13510 D53 -1.76971 0.00000 0.00000 -0.00181 -0.00181 -1.77152 D54 2.49386 0.00000 0.00000 -0.00194 -0.00194 2.49193 D55 0.42193 0.00000 0.00000 -0.00193 -0.00193 0.42000 D56 -0.00125 0.00000 0.00000 0.00153 0.00153 0.00028 D57 2.15886 0.00000 0.00000 0.00146 0.00146 2.16032 D58 -2.09046 0.00000 0.00000 0.00160 0.00160 -2.08886 D59 -2.16136 0.00000 0.00000 0.00170 0.00170 -2.15966 D60 -0.00126 0.00000 0.00000 0.00163 0.00163 0.00038 D61 2.03262 0.00000 0.00000 0.00177 0.00177 2.03439 D62 2.08778 0.00000 0.00000 0.00173 0.00173 2.08951 D63 -2.03530 0.00000 0.00000 0.00167 0.00167 -2.03363 D64 -0.00143 0.00000 0.00000 0.00180 0.00180 0.00037 D65 -0.45544 0.00000 0.00000 0.00119 0.00119 -0.45425 D66 1.26595 0.00000 0.00000 0.00211 0.00211 1.26806 D67 1.77158 0.00000 0.00000 -0.00048 -0.00048 1.77110 D68 -0.42000 0.00000 0.00000 -0.00049 -0.00049 -0.42049 D69 -2.49182 0.00000 0.00000 -0.00057 -0.00057 -2.49239 D70 0.45459 0.00000 0.00000 -0.00013 -0.00013 0.45446 D71 -1.26722 0.00000 0.00000 -0.00036 -0.00036 -1.26758 D72 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D73 -1.76726 0.00001 0.00000 0.00145 0.00145 -1.76581 D74 2.01016 -0.00001 0.00000 -0.00045 -0.00045 2.00971 D75 1.76422 0.00001 0.00000 0.00163 0.00163 1.76585 D76 -0.00310 0.00002 0.00000 0.00315 0.00315 0.00005 D77 -2.50886 0.00001 0.00000 0.00125 0.00125 -2.50761 D78 -2.00931 -0.00001 0.00000 -0.00041 -0.00041 -2.00972 D79 2.50656 0.00000 0.00000 0.00111 0.00111 2.50767 D80 0.00080 -0.00001 0.00000 -0.00079 -0.00079 0.00001 D81 -1.91066 0.00000 0.00000 0.00063 0.00063 -1.91004 D82 2.69625 -0.00001 0.00000 -0.00052 -0.00052 2.69573 D83 0.09760 0.00001 0.00000 0.00130 0.00130 0.09890 D84 1.91074 0.00000 0.00000 -0.00075 -0.00075 1.90999 D85 -0.09887 0.00001 0.00000 -0.00004 -0.00004 -0.09891 D86 -2.69404 0.00000 0.00000 -0.00175 -0.00175 -2.69580 D87 -0.15704 0.00000 0.00000 -0.00131 -0.00131 -0.15835 D88 -2.23964 0.00000 0.00000 -0.00123 -0.00123 -2.24087 D89 1.92863 0.00000 0.00000 -0.00138 -0.00138 1.92725 D90 0.15753 0.00000 0.00000 0.00083 0.00083 0.15835 D91 2.24003 0.00000 0.00000 0.00085 0.00085 2.24088 D92 -1.92802 0.00000 0.00000 0.00078 0.00078 -1.92724 D93 -1.57594 -0.00001 0.00000 -0.00054 -0.00054 -1.57647 D94 -0.48295 0.00000 0.00000 0.00064 0.00064 -0.48231 D95 0.48288 0.00000 0.00000 -0.00058 -0.00058 0.48231 D96 1.57587 0.00000 0.00000 0.00060 0.00060 1.57647 D97 2.59522 -0.00001 0.00000 -0.00072 -0.00072 2.59451 D98 -2.59497 0.00000 0.00000 0.00046 0.00046 -2.59451 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003085 0.001800 NO RMS Displacement 0.000599 0.001200 YES Predicted change in Energy=-1.435519D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118376 0.704237 -0.656834 2 6 0 -1.176047 1.364610 0.116859 3 6 0 -1.176120 -1.364446 0.115937 4 6 0 -2.118408 -0.703518 -0.657321 5 1 0 -2.683961 1.245024 -1.413179 6 1 0 -2.683991 -1.243755 -1.414060 7 6 0 -0.729183 0.778723 1.440730 8 1 0 0.253869 1.182945 1.706121 9 1 0 -1.418364 1.141432 2.215987 10 6 0 -0.729437 -0.779455 1.440270 11 1 0 0.253393 -1.184137 1.705795 12 1 0 -1.419030 -1.142387 2.215058 13 1 0 -1.073877 -2.444589 0.021537 14 1 0 -1.073757 2.444808 0.023144 15 6 0 0.739773 -0.694379 -0.998486 16 1 0 0.459809 -1.344085 -1.810898 17 6 0 0.739926 0.694842 -0.998058 18 1 0 0.460069 1.345143 -1.810032 19 8 0 1.823047 -1.148051 -0.249575 20 8 0 1.823311 1.147788 -0.248871 21 6 0 2.431448 -0.000387 0.334981 22 1 0 3.508224 -0.000443 0.120154 23 1 0 2.263794 -0.000703 1.420783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386606 0.000000 3 C 2.400931 2.729056 0.000000 4 C 1.407755 2.400948 1.386601 0.000000 5 H 1.088299 2.151539 3.379514 2.165176 0.000000 6 H 2.165175 3.379523 2.151542 1.088299 2.488779 7 C 2.516979 1.515120 2.558906 2.920411 3.490471 8 H 3.382346 2.145557 3.326072 3.843475 4.285409 9 H 2.989023 2.124821 3.278463 3.485657 3.844908 10 C 2.920332 2.558885 1.515123 2.516921 4.007599 11 H 3.843600 3.326278 2.145616 3.382418 4.925126 12 H 3.485236 3.278187 2.124764 2.988694 4.523702 13 H 3.386188 3.811761 1.089070 2.140846 4.273643 14 H 2.140839 1.089071 3.811759 3.386191 2.468859 15 C 3.200292 3.025524 2.315508 2.878486 3.956666 16 H 3.489201 3.705307 2.527721 2.896251 4.092060 17 C 2.878613 2.315725 3.025374 3.200248 3.492567 18 H 2.896378 2.527877 3.705178 3.489169 3.170558 19 O 4.373973 3.929670 3.029097 3.987347 5.233918 20 O 3.987489 3.029343 3.929503 4.373936 4.656239 21 C 4.709681 3.863265 3.863054 4.709591 5.547478 22 H 5.723540 4.879116 4.878893 5.723440 6.499650 23 H 4.900698 3.923876 3.923700 4.900628 5.836390 6 7 8 9 10 6 H 0.000000 7 C 4.007683 0.000000 8 H 4.924980 1.095546 0.000000 9 H 4.524177 1.098886 1.748728 0.000000 10 C 3.490423 1.558178 2.211014 2.183155 0.000000 11 H 4.285473 2.211003 2.367082 2.909182 1.095549 12 H 3.844594 2.183148 2.909430 2.283820 1.098888 13 H 2.468889 3.538737 4.214230 4.218273 2.214523 14 H 4.273630 2.214526 2.487428 2.574122 3.538739 15 C 3.492375 3.205876 3.327965 4.284927 2.848394 16 H 3.170335 4.061170 4.335633 5.091280 3.507592 17 C 3.956567 2.848334 2.790533 3.897145 3.205935 18 H 4.091980 3.507507 3.525926 4.447340 4.061195 19 O 4.656026 3.617108 3.423537 4.671988 3.083280 20 O 5.233824 3.083211 2.507265 4.072348 3.617179 21 C 5.547326 3.437918 2.832339 4.434296 3.437995 22 H 6.499474 4.506289 3.808743 5.474272 4.506366 23 H 5.836274 3.092865 2.349944 3.936382 3.092938 11 12 13 14 15 11 H 0.000000 12 H 1.748740 0.000000 13 H 2.487390 2.574178 0.000000 14 H 4.214485 4.218017 4.889398 0.000000 15 C 2.790979 3.897179 2.719009 3.766580 0.000000 16 H 3.526375 4.447363 2.630802 4.480095 1.077270 17 C 3.328377 4.284928 3.766361 2.719317 1.389221 18 H 4.336013 5.091185 4.479922 2.631050 2.212801 19 O 2.507705 4.072531 3.185385 4.623255 1.392899 20 O 3.423921 4.672111 4.622984 3.185790 2.264852 21 C 2.832723 4.434528 4.284819 4.285170 2.263078 22 H 3.809108 5.474530 5.194152 5.194537 3.065489 23 H 2.350204 3.936687 4.366979 4.367284 2.942225 16 17 18 19 20 16 H 0.000000 17 C 2.212780 0.000000 18 H 2.689227 1.077271 0.000000 19 O 2.081965 2.264869 3.241720 0.000000 20 O 3.241681 1.392897 2.081970 2.295839 0.000000 21 C 3.209000 2.263091 3.209028 1.424426 1.424437 22 H 3.850606 3.065500 3.850645 2.072082 2.072087 23 H 3.937359 2.942235 3.937370 2.073827 2.073838 21 22 23 21 C 0.000000 22 H 1.097996 0.000000 23 H 1.098669 1.800067 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 -2.109705 0.703725 -0.726718 2 6 0 -1.194150 1.364537 0.078120 3 6 0 -1.193907 -1.364519 0.078360 4 6 0 -2.109574 -0.704029 -0.726605 5 1 0 -2.649443 1.244126 -1.501988 6 1 0 -2.649184 -1.244653 -1.501809 7 6 0 -0.792253 0.779262 1.416597 8 1 0 0.181219 1.183714 1.714910 9 1 0 -1.507296 1.142218 2.167948 10 6 0 -0.792329 -0.778916 1.416792 11 1 0 0.181001 -1.183369 1.715577 12 1 0 -1.507693 -1.141602 2.167970 13 1 0 -1.088417 -2.444689 -0.012068 14 1 0 -1.088862 2.444708 -0.012541 15 6 0 0.758510 -0.694696 -0.970916 16 1 0 0.506249 -1.344778 -1.792055 17 6 0 0.758503 0.694525 -0.971075 18 1 0 0.506200 1.344450 -1.792327 19 8 0 1.815883 -1.147922 -0.185604 20 8 0 1.815884 1.147916 -0.185871 21 6 0 2.404047 0.000061 0.418704 22 1 0 3.487472 0.000041 0.240416 23 1 0 2.199767 0.000183 1.498215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100582 1.0127516 0.9486926 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 650.5347949367 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\exo\exo_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000603 -0.000029 -0.000138 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.488668994 A.U. after 8 cycles NFock= 8 Conv=0.45D-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 0.000004031 0.000001872 0.000005212 2 6 -0.000003204 -0.000003947 -0.000001564 3 6 0.000004881 -0.000000559 0.000001062 4 6 -0.000004220 0.000000527 -0.000001940 5 1 0.000000753 -0.000000056 -0.000000670 6 1 0.000000537 0.000000328 -0.000000216 7 6 0.000000407 0.000001215 -0.000001492 8 1 0.000000134 0.000000792 0.000002702 9 1 -0.000001432 0.000000494 -0.000000346 10 6 -0.000000483 0.000000014 0.000004066 11 1 -0.000000927 -0.000000948 -0.000002371 12 1 0.000001517 -0.000000264 0.000001322 13 1 -0.000001493 -0.000000170 -0.000001246 14 1 0.000001476 -0.000000344 -0.000001601 15 6 -0.000008972 -0.000002937 0.000000811 16 1 -0.000000563 -0.000000753 -0.000000775 17 6 0.000002560 0.000001324 -0.000002374 18 1 -0.000001474 -0.000000733 0.000000940 19 8 0.000001989 -0.000002839 -0.000002512 20 8 0.000000845 0.000004356 0.000001894 21 6 0.000003558 0.000001470 0.000000646 22 1 -0.000000315 0.000000602 -0.000000189 23 1 0.000000394 0.000000556 -0.000001357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008972 RMS 0.000002231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004836 RMS 0.000000921 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 0.00092 0.00099 0.00219 0.00472 Eigenvalues --- 0.00513 0.01369 0.01411 0.01474 0.01492 Eigenvalues --- 0.01786 0.01985 0.02298 0.02350 0.02522 Eigenvalues --- 0.02899 0.03113 0.03308 0.03332 0.03729 Eigenvalues --- 0.04109 0.04285 0.04726 0.04988 0.05274 Eigenvalues --- 0.05289 0.05447 0.05455 0.06142 0.06462 Eigenvalues --- 0.08226 0.08331 0.08880 0.09351 0.11186 Eigenvalues --- 0.11771 0.12153 0.12716 0.15482 0.16209 Eigenvalues --- 0.16907 0.18919 0.23065 0.23909 0.25523 Eigenvalues --- 0.26021 0.27573 0.28224 0.29805 0.30385 Eigenvalues --- 0.30981 0.32068 0.33296 0.33999 0.35165 Eigenvalues --- 0.35186 0.36041 0.36145 0.38807 0.38926 Eigenvalues --- 0.40719 0.40986 0.43197 Eigenvectors required to have negative eigenvalues: R6 R10 D79 D77 D86 1 -0.56553 -0.56468 -0.17126 0.17090 0.14956 D82 R20 D73 D75 D1 1 -0.14921 0.13086 -0.11629 0.11572 -0.10669 RFO step: Lambda0=6.116485096D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010470 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.86316 0.00000 0.00000 0.00000 0.00000 2.86317 R5 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R6 4.37609 0.00000 0.00000 -0.00019 -0.00019 4.37589 R7 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R8 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 4.37568 0.00000 0.00000 0.00021 0.00021 4.37589 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 4.44075 0.00000 0.00000 0.00050 0.00050 4.44125 R16 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R17 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R18 4.44124 0.00000 0.00000 -0.00016 -0.00016 4.44109 R19 2.03574 0.00000 0.00000 0.00000 0.00000 2.03575 R20 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R21 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R22 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R23 2.63219 0.00000 0.00000 0.00001 0.00001 2.63221 R24 2.69178 0.00000 0.00000 0.00002 0.00002 2.69180 R25 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R26 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R27 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A1 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A2 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A3 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A4 2.09881 0.00000 0.00000 -0.00004 -0.00004 2.09877 A5 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A6 1.72733 0.00000 0.00000 0.00002 0.00002 1.72735 A7 2.01643 0.00000 0.00000 0.00000 0.00000 2.01643 A8 1.63566 0.00000 0.00000 0.00013 0.00013 1.63578 A9 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73924 A10 2.09873 0.00000 0.00000 0.00005 0.00005 2.09878 A11 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A12 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A13 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A14 1.63586 0.00000 0.00000 -0.00009 -0.00009 1.63577 A15 1.73920 0.00000 0.00000 0.00004 0.00004 1.73924 A16 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A17 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A18 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A19 1.91096 0.00000 0.00000 0.00005 0.00005 1.91100 A20 1.87951 0.00000 0.00000 -0.00005 -0.00005 1.87945 A21 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A22 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A23 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94892 A24 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A25 2.15582 0.00000 0.00000 -0.00017 -0.00017 2.15565 A26 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A27 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91099 A28 1.87943 0.00000 0.00000 0.00005 0.00005 1.87948 A29 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A30 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A31 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A32 2.15557 0.00000 0.00000 0.00016 0.00016 2.15572 A33 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A34 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A35 1.86551 0.00000 0.00000 0.00005 0.00005 1.86557 A36 2.21851 0.00000 0.00000 0.00003 0.00003 2.21854 A37 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A38 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A39 1.86427 0.00000 0.00000 0.00002 0.00002 1.86429 A40 1.54415 0.00000 0.00000 0.00000 0.00000 1.54415 A41 1.86557 0.00000 0.00000 -0.00001 -0.00001 1.86556 A42 2.21855 0.00000 0.00000 -0.00002 -0.00002 2.21853 A43 1.90227 0.00000 0.00000 0.00002 0.00002 1.90228 A44 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A45 1.86544 0.00000 0.00000 0.00000 0.00000 1.86545 A46 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A50 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A51 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A52 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A53 1.05556 0.00000 0.00000 -0.00004 -0.00004 1.05553 A54 1.82386 0.00000 0.00000 0.00011 0.00011 1.82397 A55 1.82402 0.00000 0.00000 -0.00007 -0.00007 1.82395 D1 -0.60087 0.00000 0.00000 -0.00007 -0.00007 -0.60094 D2 2.99630 0.00000 0.00000 0.00000 0.00000 2.99631 D3 1.13874 0.00000 0.00000 0.00008 0.00008 1.13882 D4 2.78350 0.00000 0.00000 -0.00002 -0.00002 2.78348 D5 0.09749 0.00000 0.00000 0.00005 0.00005 0.09754 D6 -1.76007 0.00000 0.00000 0.00013 0.00013 -1.75994 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 -2.90004 0.00000 0.00000 0.00002 0.00002 -2.90002 D9 2.90010 0.00000 0.00000 -0.00006 -0.00006 2.90003 D10 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 2.74979 0.00000 0.00000 0.00029 0.00029 2.75007 D12 -1.53622 0.00000 0.00000 0.00029 0.00029 -1.53593 D13 0.56899 0.00000 0.00000 0.00025 0.00025 0.56924 D14 -0.83138 0.00000 0.00000 0.00022 0.00022 -0.83116 D15 1.16580 0.00000 0.00000 0.00022 0.00022 1.16602 D16 -3.01217 0.00000 0.00000 0.00019 0.00019 -3.01199 D17 0.95847 0.00000 0.00000 0.00019 0.00019 0.95867 D18 2.95564 0.00000 0.00000 0.00020 0.00020 2.95584 D19 -1.22233 0.00000 0.00000 0.00016 0.00016 -1.22217 D20 -0.98647 0.00000 0.00000 -0.00004 -0.00004 -0.98651 D21 1.25628 0.00000 0.00000 -0.00006 -0.00006 1.25622 D22 -3.02073 0.00000 0.00000 -0.00006 -0.00006 -3.02079 D23 1.13279 0.00000 0.00000 -0.00005 -0.00005 1.13274 D24 -2.90764 0.00000 0.00000 -0.00007 -0.00007 -2.90771 D25 -0.90146 0.00000 0.00000 -0.00007 -0.00007 -0.90154 D26 -3.11373 0.00000 0.00000 -0.00003 -0.00003 -3.11376 D27 -0.87098 0.00000 0.00000 -0.00005 -0.00005 -0.87103 D28 1.13520 0.00000 0.00000 -0.00005 -0.00005 1.13514 D29 0.60098 0.00000 0.00000 -0.00006 -0.00006 0.60092 D30 -2.78341 0.00000 0.00000 -0.00009 -0.00009 -2.78350 D31 -2.99635 0.00000 0.00000 0.00005 0.00005 -2.99630 D32 -0.09755 0.00000 0.00000 0.00002 0.00002 -0.09753 D33 -1.13888 0.00000 0.00000 0.00006 0.00006 -1.13883 D34 1.75991 0.00000 0.00000 0.00003 0.00003 1.75994 D35 -0.56943 0.00000 0.00000 0.00025 0.00025 -0.56918 D36 -2.75027 0.00000 0.00000 0.00027 0.00027 -2.75000 D37 1.53573 0.00000 0.00000 0.00028 0.00028 1.53601 D38 3.01188 0.00000 0.00000 0.00015 0.00015 3.01203 D39 0.83103 0.00000 0.00000 0.00017 0.00017 0.83121 D40 -1.16615 0.00000 0.00000 0.00018 0.00018 -1.16597 D41 1.22207 0.00000 0.00000 0.00015 0.00015 1.22221 D42 -0.95878 0.00000 0.00000 0.00017 0.00017 -0.95861 D43 -2.95596 0.00000 0.00000 0.00018 0.00018 -2.95578 D44 -1.25619 0.00000 0.00000 -0.00002 -0.00002 -1.25622 D45 0.98654 0.00000 0.00000 -0.00002 -0.00002 0.98652 D46 3.02082 0.00000 0.00000 -0.00001 -0.00001 3.02080 D47 2.90775 0.00000 0.00000 -0.00005 -0.00005 2.90771 D48 -1.13270 0.00000 0.00000 -0.00004 -0.00004 -1.13274 D49 0.90158 0.00000 0.00000 -0.00004 -0.00004 0.90154 D50 0.87107 0.00000 0.00000 -0.00005 -0.00005 0.87102 D51 3.11380 0.00000 0.00000 -0.00005 -0.00005 3.11376 D52 -1.13510 0.00000 0.00000 -0.00004 -0.00004 -1.13515 D53 -1.77152 0.00000 0.00000 0.00029 0.00029 -1.77123 D54 2.49193 0.00000 0.00000 0.00032 0.00032 2.49225 D55 0.42000 0.00000 0.00000 0.00033 0.00033 0.42033 D56 0.00028 0.00000 0.00000 -0.00032 -0.00032 -0.00004 D57 2.16032 0.00000 0.00000 -0.00037 -0.00037 2.15994 D58 -2.08886 0.00000 0.00000 -0.00037 -0.00037 -2.08923 D59 -2.15966 0.00000 0.00000 -0.00038 -0.00038 -2.16004 D60 0.00038 0.00000 0.00000 -0.00044 -0.00044 -0.00006 D61 2.03439 0.00000 0.00000 -0.00044 -0.00044 2.03395 D62 2.08951 0.00000 0.00000 -0.00038 -0.00038 2.08913 D63 -2.03363 0.00000 0.00000 -0.00044 -0.00044 -2.03407 D64 0.00037 0.00000 0.00000 -0.00044 -0.00044 -0.00007 D65 -0.45425 0.00000 0.00000 -0.00017 -0.00017 -0.45443 D66 1.26806 0.00000 0.00000 -0.00032 -0.00032 1.26774 D67 1.77110 0.00000 0.00000 0.00017 0.00017 1.77127 D68 -0.42049 0.00000 0.00000 0.00021 0.00021 -0.42027 D69 -2.49239 0.00000 0.00000 0.00020 0.00020 -2.49219 D70 0.45446 0.00000 0.00000 -0.00005 -0.00005 0.45440 D71 -1.26758 0.00000 0.00000 -0.00021 -0.00021 -1.26779 D72 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D73 -1.76581 0.00000 0.00000 0.00001 0.00001 -1.76580 D74 2.00971 0.00000 0.00000 0.00002 0.00002 2.00973 D75 1.76585 0.00000 0.00000 -0.00006 -0.00006 1.76579 D76 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D77 -2.50761 0.00000 0.00000 -0.00005 -0.00005 -2.50766 D78 -2.00972 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D79 2.50767 0.00000 0.00000 -0.00004 -0.00004 2.50763 D80 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D81 -1.91004 0.00000 0.00000 0.00003 0.00003 -1.91001 D82 2.69573 0.00000 0.00000 0.00006 0.00006 2.69579 D83 0.09890 0.00000 0.00000 0.00003 0.00003 0.09892 D84 1.90999 0.00000 0.00000 0.00004 0.00004 1.91003 D85 -0.09891 0.00000 0.00000 0.00002 0.00002 -0.09889 D86 -2.69580 0.00000 0.00000 0.00003 0.00003 -2.69577 D87 -0.15835 0.00000 0.00000 -0.00002 -0.00002 -0.15837 D88 -2.24087 0.00000 0.00000 -0.00002 -0.00002 -2.24089 D89 1.92725 0.00000 0.00000 -0.00002 -0.00002 1.92722 D90 0.15835 0.00000 0.00000 0.00000 0.00000 0.15835 D91 2.24088 0.00000 0.00000 0.00000 0.00000 2.24088 D92 -1.92724 0.00000 0.00000 0.00000 0.00000 -1.92724 D93 -1.57647 0.00000 0.00000 0.00001 0.00001 -1.57646 D94 -0.48231 0.00000 0.00000 -0.00002 -0.00002 -0.48233 D95 0.48231 0.00000 0.00000 0.00001 0.00001 0.48232 D96 1.57647 0.00000 0.00000 -0.00002 -0.00002 1.57645 D97 2.59451 0.00000 0.00000 0.00002 0.00002 2.59452 D98 -2.59451 0.00000 0.00000 -0.00002 -0.00002 -2.59453 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000597 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-2.817151D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5151 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,17) 2.3157 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5151 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,15) 2.3155 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0955 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5582 -DE/DX = 0.0 ! ! R15 R(8,23) 2.3499 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0955 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0989 -DE/DX = 0.0 ! ! R18 R(11,23) 2.3502 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0773 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3892 -DE/DX = 0.0 ! ! R21 R(15,19) 1.3929 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0773 -DE/DX = 0.0 ! ! R23 R(17,20) 1.3929 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4544 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2855 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7792 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.2529 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.2216 -DE/DX = 0.0 ! ! A6 A(1,2,17) 98.9687 -DE/DX = 0.0 ! ! A7 A(7,2,14) 115.5329 -DE/DX = 0.0 ! ! A8 A(7,2,17) 93.7164 -DE/DX = 0.0 ! ! A9 A(14,2,17) 99.6559 -DE/DX = 0.0 ! ! A10 A(4,3,10) 120.2485 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.2228 -DE/DX = 0.0 ! ! A12 A(4,3,15) 98.9722 -DE/DX = 0.0 ! ! A13 A(10,3,13) 115.5325 -DE/DX = 0.0 ! ! A14 A(10,3,15) 93.7276 -DE/DX = 0.0 ! ! A15 A(13,3,15) 99.6491 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4535 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7791 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2863 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.4899 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.6879 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.7299 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.6688 -DE/DX = 0.0 ! ! A23 A(8,7,10) 111.6655 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.2795 -DE/DX = 0.0 ! ! A25 A(7,8,23) 123.5195 -DE/DX = 0.0 ! ! A26 A(3,10,7) 112.7312 -DE/DX = 0.0 ! ! A27 A(3,10,11) 109.4941 -DE/DX = 0.0 ! ! A28 A(3,10,12) 107.6832 -DE/DX = 0.0 ! ! A29 A(7,10,11) 111.6644 -DE/DX = 0.0 ! ! A30 A(7,10,12) 109.2788 -DE/DX = 0.0 ! ! A31 A(11,10,12) 105.6695 -DE/DX = 0.0 ! ! A32 A(10,11,23) 123.5049 -DE/DX = 0.0 ! ! A33 A(3,15,16) 88.4756 -DE/DX = 0.0 ! ! A34 A(3,15,17) 106.8175 -DE/DX = 0.0 ! ! A35 A(3,15,19) 106.8861 -DE/DX = 0.0 ! ! A36 A(16,15,17) 127.1113 -DE/DX = 0.0 ! ! A37 A(16,15,19) 114.2774 -DE/DX = 0.0 ! ! A38 A(17,15,19) 108.993 -DE/DX = 0.0 ! ! A39 A(2,17,15) 106.8151 -DE/DX = 0.0 ! ! A40 A(2,17,18) 88.4733 -DE/DX = 0.0 ! ! A41 A(2,17,20) 106.889 -DE/DX = 0.0 ! ! A42 A(15,17,18) 127.1134 -DE/DX = 0.0 ! ! A43 A(15,17,20) 108.9919 -DE/DX = 0.0 ! ! A44 A(18,17,20) 114.2779 -DE/DX = 0.0 ! ! A45 A(15,19,21) 106.8821 -DE/DX = 0.0 ! ! A46 A(17,20,21) 106.8825 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3905 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.7874 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.8869 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7872 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.887 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0604 -DE/DX = 0.0 ! ! A53 A(8,23,11) 60.4794 -DE/DX = 0.0 ! ! A54 A(8,23,21) 104.4996 -DE/DX = 0.0 ! ! A55 A(11,23,21) 104.5089 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -34.4274 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 171.6755 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 65.2451 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 159.4828 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 5.5857 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -100.8447 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0011 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -166.1601 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 166.1632 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0021 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 157.5512 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -88.0191 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 32.6007 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -47.6344 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 66.7953 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -172.5849 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 54.9163 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 169.346 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -70.0342 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -56.5205 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 71.9795 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) -173.075 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 64.9044 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -166.5956 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) -51.6501 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.4035 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) -49.9034 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) 65.0421 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 34.4337 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -159.4776 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -171.6781 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -5.5894 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -65.2532 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 100.8355 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -32.6258 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -157.579 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 87.9909 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 172.5679 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 47.6147 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -66.8155 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 70.0193 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -54.9339 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -169.3641 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -71.9746 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 56.5246 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) 173.08 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 166.6019 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -64.899 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) 51.6565 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) 49.9087 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.4079 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) -65.0367 -DE/DX = 0.0 ! ! D53 D(2,7,8,23) -101.5006 -DE/DX = 0.0 ! ! D54 D(9,7,8,23) 142.7769 -DE/DX = 0.0 ! ! D55 D(10,7,8,23) 24.0643 -DE/DX = 0.0 ! ! D56 D(2,7,10,3) 0.0159 -DE/DX = 0.0 ! ! D57 D(2,7,10,11) 123.777 -DE/DX = 0.0 ! ! D58 D(2,7,10,12) -119.6828 -DE/DX = 0.0 ! ! D59 D(8,7,10,3) -123.7394 -DE/DX = 0.0 ! ! D60 D(8,7,10,11) 0.0217 -DE/DX = 0.0 ! ! D61 D(8,7,10,12) 116.5618 -DE/DX = 0.0 ! ! D62 D(9,7,10,3) 119.7202 -DE/DX = 0.0 ! ! D63 D(9,7,10,11) -116.5187 -DE/DX = 0.0 ! ! D64 D(9,7,10,12) 0.0215 -DE/DX = 0.0 ! ! D65 D(7,8,23,11) -26.0268 -DE/DX = 0.0 ! ! D66 D(7,8,23,21) 72.6546 -DE/DX = 0.0 ! ! D67 D(3,10,11,23) 101.4768 -DE/DX = 0.0 ! ! D68 D(7,10,11,23) -24.0921 -DE/DX = 0.0 ! ! D69 D(12,10,11,23) -142.8037 -DE/DX = 0.0 ! ! D70 D(10,11,23,8) 26.0385 -DE/DX = 0.0 ! ! D71 D(10,11,23,21) -72.6273 -DE/DX = 0.0 ! ! D72 D(3,15,17,2) -0.0012 -DE/DX = 0.0 ! ! D73 D(3,15,17,18) -101.1737 -DE/DX = 0.0 ! ! D74 D(3,15,17,20) 115.148 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) 101.1755 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 0.003 -DE/DX = 0.0 ! ! D77 D(16,15,17,20) -143.6753 -DE/DX = 0.0 ! ! D78 D(19,15,17,2) -115.1487 -DE/DX = 0.0 ! ! D79 D(19,15,17,18) 143.6787 -DE/DX = 0.0 ! ! D80 D(19,15,17,20) 0.0005 -DE/DX = 0.0 ! ! D81 D(3,15,19,21) -109.437 -DE/DX = 0.0 ! ! D82 D(16,15,19,21) 154.4541 -DE/DX = 0.0 ! ! D83 D(17,15,19,21) 5.6663 -DE/DX = 0.0 ! ! D84 D(2,17,20,21) 109.4344 -DE/DX = 0.0 ! ! D85 D(15,17,20,21) -5.667 -DE/DX = 0.0 ! ! D86 D(18,17,20,21) -154.4577 -DE/DX = 0.0 ! ! D87 D(15,19,21,20) -9.0727 -DE/DX = 0.0 ! ! D88 D(15,19,21,22) -128.3925 -DE/DX = 0.0 ! ! D89 D(15,19,21,23) 110.4231 -DE/DX = 0.0 ! ! D90 D(17,20,21,19) 9.0731 -DE/DX = 0.0 ! ! D91 D(17,20,21,22) 128.393 -DE/DX = 0.0 ! ! D92 D(17,20,21,23) -110.4227 -DE/DX = 0.0 ! ! D93 D(19,21,23,8) -90.3253 -DE/DX = 0.0 ! ! D94 D(19,21,23,11) -27.6342 -DE/DX = 0.0 ! ! D95 D(20,21,23,8) 27.6341 -DE/DX = 0.0 ! ! D96 D(20,21,23,11) 90.3251 -DE/DX = 0.0 ! ! D97 D(22,21,23,8) 148.6543 -DE/DX = 0.0 ! ! D98 D(22,21,23,11) -148.6547 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118376 0.704237 -0.656834 2 6 0 -1.176047 1.364610 0.116859 3 6 0 -1.176120 -1.364446 0.115937 4 6 0 -2.118408 -0.703518 -0.657321 5 1 0 -2.683961 1.245024 -1.413179 6 1 0 -2.683991 -1.243755 -1.414060 7 6 0 -0.729183 0.778723 1.440730 8 1 0 0.253869 1.182945 1.706121 9 1 0 -1.418364 1.141432 2.215987 10 6 0 -0.729437 -0.779455 1.440270 11 1 0 0.253393 -1.184137 1.705795 12 1 0 -1.419030 -1.142387 2.215058 13 1 0 -1.073877 -2.444589 0.021537 14 1 0 -1.073757 2.444808 0.023144 15 6 0 0.739773 -0.694379 -0.998486 16 1 0 0.459809 -1.344085 -1.810898 17 6 0 0.739926 0.694842 -0.998058 18 1 0 0.460069 1.345143 -1.810032 19 8 0 1.823047 -1.148051 -0.249575 20 8 0 1.823311 1.147788 -0.248871 21 6 0 2.431448 -0.000387 0.334981 22 1 0 3.508224 -0.000443 0.120154 23 1 0 2.263794 -0.000703 1.420783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386606 0.000000 3 C 2.400931 2.729056 0.000000 4 C 1.407755 2.400948 1.386601 0.000000 5 H 1.088299 2.151539 3.379514 2.165176 0.000000 6 H 2.165175 3.379523 2.151542 1.088299 2.488779 7 C 2.516979 1.515120 2.558906 2.920411 3.490471 8 H 3.382346 2.145557 3.326072 3.843475 4.285409 9 H 2.989023 2.124821 3.278463 3.485657 3.844908 10 C 2.920332 2.558885 1.515123 2.516921 4.007599 11 H 3.843600 3.326278 2.145616 3.382418 4.925126 12 H 3.485236 3.278187 2.124764 2.988694 4.523702 13 H 3.386188 3.811761 1.089070 2.140846 4.273643 14 H 2.140839 1.089071 3.811759 3.386191 2.468859 15 C 3.200292 3.025524 2.315508 2.878486 3.956666 16 H 3.489201 3.705307 2.527721 2.896251 4.092060 17 C 2.878613 2.315725 3.025374 3.200248 3.492567 18 H 2.896378 2.527877 3.705178 3.489169 3.170558 19 O 4.373973 3.929670 3.029097 3.987347 5.233918 20 O 3.987489 3.029343 3.929503 4.373936 4.656239 21 C 4.709681 3.863265 3.863054 4.709591 5.547478 22 H 5.723540 4.879116 4.878893 5.723440 6.499650 23 H 4.900698 3.923876 3.923700 4.900628 5.836390 6 7 8 9 10 6 H 0.000000 7 C 4.007683 0.000000 8 H 4.924980 1.095546 0.000000 9 H 4.524177 1.098886 1.748728 0.000000 10 C 3.490423 1.558178 2.211014 2.183155 0.000000 11 H 4.285473 2.211003 2.367082 2.909182 1.095549 12 H 3.844594 2.183148 2.909430 2.283820 1.098888 13 H 2.468889 3.538737 4.214230 4.218273 2.214523 14 H 4.273630 2.214526 2.487428 2.574122 3.538739 15 C 3.492375 3.205876 3.327965 4.284927 2.848394 16 H 3.170335 4.061170 4.335633 5.091280 3.507592 17 C 3.956567 2.848334 2.790533 3.897145 3.205935 18 H 4.091980 3.507507 3.525926 4.447340 4.061195 19 O 4.656026 3.617108 3.423537 4.671988 3.083280 20 O 5.233824 3.083211 2.507265 4.072348 3.617179 21 C 5.547326 3.437918 2.832339 4.434296 3.437995 22 H 6.499474 4.506289 3.808743 5.474272 4.506366 23 H 5.836274 3.092865 2.349944 3.936382 3.092938 11 12 13 14 15 11 H 0.000000 12 H 1.748740 0.000000 13 H 2.487390 2.574178 0.000000 14 H 4.214485 4.218017 4.889398 0.000000 15 C 2.790979 3.897179 2.719009 3.766580 0.000000 16 H 3.526375 4.447363 2.630802 4.480095 1.077270 17 C 3.328377 4.284928 3.766361 2.719317 1.389221 18 H 4.336013 5.091185 4.479922 2.631050 2.212801 19 O 2.507705 4.072531 3.185385 4.623255 1.392899 20 O 3.423921 4.672111 4.622984 3.185790 2.264852 21 C 2.832723 4.434528 4.284819 4.285170 2.263078 22 H 3.809108 5.474530 5.194152 5.194537 3.065489 23 H 2.350204 3.936687 4.366979 4.367284 2.942225 16 17 18 19 20 16 H 0.000000 17 C 2.212780 0.000000 18 H 2.689227 1.077271 0.000000 19 O 2.081965 2.264869 3.241720 0.000000 20 O 3.241681 1.392897 2.081970 2.295839 0.000000 21 C 3.209000 2.263091 3.209028 1.424426 1.424437 22 H 3.850606 3.065500 3.850645 2.072082 2.072087 23 H 3.937359 2.942235 3.937370 2.073827 2.073838 21 22 23 21 C 0.000000 22 H 1.097996 0.000000 23 H 1.098669 1.800067 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 -2.109705 0.703725 -0.726718 2 6 0 -1.194150 1.364537 0.078120 3 6 0 -1.193907 -1.364519 0.078360 4 6 0 -2.109574 -0.704029 -0.726605 5 1 0 -2.649443 1.244126 -1.501988 6 1 0 -2.649184 -1.244653 -1.501809 7 6 0 -0.792253 0.779262 1.416597 8 1 0 0.181219 1.183714 1.714910 9 1 0 -1.507296 1.142218 2.167948 10 6 0 -0.792329 -0.778916 1.416792 11 1 0 0.181001 -1.183369 1.715577 12 1 0 -1.507693 -1.141602 2.167970 13 1 0 -1.088417 -2.444689 -0.012068 14 1 0 -1.088862 2.444708 -0.012541 15 6 0 0.758510 -0.694696 -0.970916 16 1 0 0.506249 -1.344778 -1.792055 17 6 0 0.758503 0.694525 -0.971075 18 1 0 0.506200 1.344450 -1.792327 19 8 0 1.815883 -1.147922 -0.185604 20 8 0 1.815884 1.147916 -0.185871 21 6 0 2.404047 0.000061 0.418704 22 1 0 3.487472 0.000041 0.240416 23 1 0 2.199767 0.000183 1.498215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100582 1.0127516 0.9486926 ********************************************************************** 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 -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -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 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 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 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 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 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 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 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27992 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 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 0.00002 0.00001 -0.00002 -0.00008 -0.00004 2 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 3 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 4 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 6 3S -0.00117 -0.00009 0.00019 0.00041 -0.00110 7 3PX -0.00046 -0.00002 0.00024 -0.00002 -0.00054 8 3PY 0.00019 -0.00019 -0.00025 0.00017 0.00035 9 3PZ -0.00028 0.00004 0.00019 -0.00007 -0.00057 10 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 11 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 12 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 13 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 14 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 15 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 16 2 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 17 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 18 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 20 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 21 3S 0.00115 0.00007 -0.00079 0.00147 0.00369 22 3PX -0.00003 -0.00012 -0.00019 0.00090 0.00076 23 3PY -0.00049 0.00003 0.00067 -0.00036 -0.00137 24 3PZ -0.00007 -0.00023 -0.00037 0.00000 -0.00002 25 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 26 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 27 4ZZ -0.00002 0.00000 0.00003 -0.00012 -0.00020 28 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 29 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 30 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 31 3 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 32 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 33 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 36 3S -0.00081 0.00081 -0.00079 0.00149 -0.00368 37 3PX -0.00006 -0.00012 -0.00019 0.00090 -0.00076 38 3PY -0.00038 0.00030 -0.00067 0.00037 -0.00137 39 3PZ -0.00010 -0.00021 -0.00037 0.00000 0.00002 40 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 41 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 43 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 44 4XZ -0.00001 0.00001 -0.00003 -0.00009 0.00012 45 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00009 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0.00000 0.00000 0.00000 0.00045 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 171 21 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00280 -0.00007 0.00071 0.00011 0.00087 173 2PX 0.00180 0.00002 0.00006 0.00003 0.00054 174 2PY 0.00191 -0.00017 0.00036 0.00010 0.00075 175 2PZ 0.00188 -0.00009 0.00043 0.00001 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00093 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 187 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 188 23 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 189 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34291 173 2PX 0.00000 0.00000 0.42805 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42487 176 3S -0.02762 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08854 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08272 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00031 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03335 0.09741 0.00000 0.00385 187 2S -0.00112 0.01682 0.05688 0.00000 0.00314 188 23 H 1S -0.00189 0.03298 0.00488 0.00000 0.09572 189 2S -0.00105 0.01599 0.00409 0.00000 0.05685 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06207 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03985 0.04873 0.00000 0.00026 0.00897 187 2S 0.02109 0.04010 0.00000 -0.00020 0.00902 188 23 H 1S 0.04348 0.00168 0.00000 0.04186 -0.00142 189 2S 0.03018 0.00184 0.00000 0.02575 -0.00569 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 187 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 188 23 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 189 2S -0.00314 0.01031 0.00000 0.00010 0.00000 186 187 188 189 186 22 H 1S 0.22350 187 2S 0.11454 0.16572 188 23 H 1S -0.00073 -0.01185 0.22401 189 2S -0.01284 -0.04733 0.12138 0.19879 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64895 4 2PY 0.74796 5 2PZ 0.68314 6 3S 0.50002 7 3PX 0.32197 8 3PY 0.20202 9 3PZ 0.30110 10 4XX -0.01176 11 4YY 0.00154 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61235 19 2PY 0.72536 20 2PZ 0.68244 21 3S 0.59618 22 3PX 0.32768 23 3PY 0.24310 24 3PZ 0.25796 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61237 34 2PY 0.72535 35 2PZ 0.68244 36 3S 0.59620 37 3PX 0.32767 38 3PY 0.24311 39 3PZ 0.25795 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64895 49 2PY 0.74795 50 2PZ 0.68316 51 3S 0.50002 52 3PX 0.32195 53 3PY 0.20204 54 3PZ 0.30110 55 4XX -0.01176 56 4YY 0.00155 57 4ZZ -0.00528 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35110 63 6 H 1S 0.53307 64 2S 0.35110 65 7 C 1S 1.99220 66 2S 0.68132 67 2PX 0.72499 68 2PY 0.68460 69 2PZ 0.69614 70 3S 0.58935 71 3PX 0.33284 72 3PY 0.27010 73 3PZ 0.28727 74 4XX 0.00505 75 4YY -0.00217 76 4ZZ -0.00062 77 4XY 0.00716 78 4XZ 0.00968 79 4YZ 0.00762 80 8 H 1S 0.53199 81 2S 0.32146 82 9 H 1S 0.52953 83 2S 0.32410 84 10 C 1S 1.99220 85 2S 0.68132 86 2PX 0.72499 87 2PY 0.68460 88 2PZ 0.69614 89 3S 0.58935 90 3PX 0.33283 91 3PY 0.27009 92 3PZ 0.28728 93 4XX 0.00505 94 4YY -0.00217 95 4ZZ -0.00062 96 4XY 0.00716 97 4XZ 0.00969 98 4YZ 0.00762 99 11 H 1S 0.53199 100 2S 0.32148 101 12 H 1S 0.52953 102 2S 0.32409 103 13 H 1S 0.53359 104 2S 0.34361 105 14 H 1S 0.53359 106 2S 0.34361 107 15 C 1S 1.99219 108 2S 0.70394 109 2PX 0.59316 110 2PY 0.75710 111 2PZ 0.65429 112 3S 0.49499 113 3PX 0.25385 114 3PY 0.17400 115 3PZ 0.26763 116 4XX -0.00742 117 4YY 0.00527 118 4ZZ -0.00003 119 4XY 0.01112 120 4XZ 0.01091 121 4YZ 0.01425 122 16 H 1S 0.52971 123 2S 0.30213 124 17 C 1S 1.99219 125 2S 0.70394 126 2PX 0.59317 127 2PY 0.75708 128 2PZ 0.65431 129 3S 0.49498 130 3PX 0.25386 131 3PY 0.17399 132 3PZ 0.26763 133 4XX -0.00743 134 4YY 0.00526 135 4ZZ -0.00003 136 4XY 0.01112 137 4XZ 0.01091 138 4YZ 0.01425 139 18 H 1S 0.52970 140 2S 0.30213 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93698 144 2PY 0.96356 145 2PZ 1.01236 146 3S 1.00625 147 3PX 0.52123 148 3PY 0.55959 149 3PZ 0.56879 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93697 159 2PY 0.96358 160 2PZ 1.01234 161 3S 1.00625 162 3PX 0.52123 163 3PY 0.55961 164 3PZ 0.56877 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73003 174 2PY 0.53059 175 2PZ 0.72491 176 3S 0.45533 177 3PX 0.24766 178 3PY 0.09849 179 3PZ 0.23699 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54013 187 2S 0.30933 188 23 H 1S 0.54161 189 2S 0.31784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906196 0.553436 -0.043944 0.509928 0.367130 -0.051750 2 C 0.553436 4.999247 -0.022711 -0.043943 -0.052126 0.006077 3 C -0.043944 -0.022711 4.999290 0.553401 0.006077 -0.052128 4 C 0.509928 -0.043943 0.553401 4.906266 -0.051752 0.367132 5 H 0.367130 -0.052126 0.006077 -0.051752 0.624219 -0.007408 6 H -0.051750 0.006077 -0.052128 0.367132 -0.007408 0.624218 7 C -0.023519 0.374478 -0.033020 -0.031232 0.005698 -0.000156 8 H 0.003492 -0.033822 0.001387 0.001074 -0.000199 0.000017 9 H -0.005860 -0.039429 0.002385 0.001687 -0.000050 -0.000001 10 C -0.031229 -0.033027 0.374473 -0.023518 -0.000156 0.005698 11 H 0.001073 0.001390 -0.033811 0.003494 0.000017 -0.000199 12 H 0.001689 0.002383 -0.039439 -0.005866 -0.000001 -0.000050 13 H 0.007379 0.000137 0.361915 -0.042416 -0.000145 -0.007994 14 H -0.042415 0.361913 0.000137 0.007379 -0.007995 -0.000145 15 C -0.022830 -0.006325 0.109667 -0.016904 -0.000074 0.000631 16 H 0.002106 0.001041 -0.018631 -0.004215 0.000020 0.000298 17 C -0.016884 0.109649 -0.006325 -0.022839 0.000631 -0.000074 18 H -0.004214 -0.018621 0.001041 0.002107 0.000298 0.000020 19 O 0.000474 -0.000388 -0.010799 0.000580 0.000001 -0.000014 20 O 0.000580 -0.010793 -0.000389 0.000474 -0.000014 0.000001 21 C -0.000126 0.000260 0.000260 -0.000126 0.000000 0.000000 22 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 23 H -0.000062 0.000715 0.000715 -0.000062 0.000000 0.000000 7 8 9 10 11 12 1 C -0.023519 0.003492 -0.005860 -0.031229 0.001073 0.001689 2 C 0.374478 -0.033822 -0.039429 -0.033027 0.001390 0.002383 3 C -0.033020 0.001387 0.002385 0.374473 -0.033811 -0.039439 4 C -0.031232 0.001074 0.001687 -0.023518 0.003494 -0.005866 5 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 6 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 7 C 5.060601 0.352741 0.375818 0.333679 -0.027677 -0.034060 8 H 0.352741 0.605955 -0.042571 -0.027675 -0.012412 0.004406 9 H 0.375818 -0.042571 0.602096 -0.034061 0.004404 -0.012447 10 C 0.333679 -0.027675 -0.034061 5.060580 0.352752 0.375820 11 H -0.027677 -0.012412 0.004404 0.352752 0.605942 -0.042566 12 H -0.034060 0.004406 -0.012447 0.375820 -0.042566 0.602092 13 H 0.005215 -0.000156 -0.000112 -0.051199 -0.000667 -0.000655 14 H -0.051200 -0.000664 -0.000657 0.005215 -0.000156 -0.000112 15 C -0.014419 0.000553 0.000341 -0.004126 -0.010500 0.002065 16 H 0.000286 -0.000050 0.000003 0.000462 0.000522 -0.000059 17 C -0.004115 -0.010515 0.002064 -0.014423 0.000554 0.000341 18 H 0.000460 0.000523 -0.000059 0.000286 -0.000050 0.000003 19 O 0.000320 0.000124 -0.000028 -0.004492 0.013071 0.000029 20 O -0.004502 0.013086 0.000029 0.000321 0.000123 -0.000028 21 C -0.000449 -0.000292 -0.000014 -0.000449 -0.000291 -0.000014 22 H 0.000065 0.000259 -0.000002 0.000066 0.000259 -0.000002 23 H 0.000523 -0.001806 0.000088 0.000521 -0.001802 0.000088 13 14 15 16 17 18 1 C 0.007379 -0.042415 -0.022830 0.002106 -0.016884 -0.004214 2 C 0.000137 0.361913 -0.006325 0.001041 0.109649 -0.018621 3 C 0.361915 0.000137 0.109667 -0.018631 -0.006325 0.001041 4 C -0.042416 0.007379 -0.016904 -0.004215 -0.022839 0.002107 5 H -0.000145 -0.007995 -0.000074 0.000020 0.000631 0.000298 6 H -0.007994 -0.000145 0.000631 0.000298 -0.000074 0.000020 7 C 0.005215 -0.051200 -0.014419 0.000286 -0.004115 0.000460 8 H -0.000156 -0.000664 0.000553 -0.000050 -0.010515 0.000523 9 H -0.000112 -0.000657 0.000341 0.000003 0.002064 -0.000059 10 C -0.051199 0.005215 -0.004126 0.000462 -0.014423 0.000286 11 H -0.000667 -0.000156 -0.010500 0.000522 0.000554 -0.000050 12 H -0.000655 -0.000112 0.002065 -0.000059 0.000341 0.000003 13 H 0.613631 -0.000004 -0.008905 -0.000381 0.001100 -0.000034 14 H -0.000004 0.613634 0.001099 -0.000034 -0.008899 -0.000379 15 C -0.008905 0.001099 4.923714 0.381034 0.490222 -0.042177 16 H -0.000381 -0.000034 0.381034 0.540699 -0.042178 -0.000192 17 C 0.001100 -0.008899 0.490222 -0.042178 4.923717 0.381031 18 H -0.000034 -0.000379 -0.042177 -0.000192 0.381031 0.540690 19 O 0.000524 -0.000011 0.230647 -0.036732 -0.039177 0.002500 20 O -0.000011 0.000523 -0.039178 0.002500 0.230651 -0.036732 21 C -0.000038 -0.000038 -0.058176 0.005649 -0.058174 0.005649 22 H 0.000000 0.000000 0.003982 0.000081 0.003983 0.000081 23 H 0.000009 0.000009 0.004888 -0.000394 0.004888 -0.000394 19 20 21 22 23 1 C 0.000474 0.000580 -0.000126 0.000006 -0.000062 2 C -0.000388 -0.010793 0.000260 -0.000074 0.000715 3 C -0.010799 -0.000389 0.000260 -0.000074 0.000715 4 C 0.000580 0.000474 -0.000126 0.000006 -0.000062 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C 0.000320 -0.004502 -0.000449 0.000065 0.000523 8 H 0.000124 0.013086 -0.000292 0.000259 -0.001806 9 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 10 C -0.004492 0.000321 -0.000449 0.000066 0.000521 11 H 0.013071 0.000123 -0.000291 0.000259 -0.001802 12 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 13 H 0.000524 -0.000011 -0.000038 0.000000 0.000009 14 H -0.000011 0.000523 -0.000038 0.000000 0.000009 15 C 0.230647 -0.039178 -0.058176 0.003982 0.004888 16 H -0.036732 0.002500 0.005649 0.000081 -0.000394 17 C -0.039177 0.230651 -0.058174 0.003983 0.004888 18 H 0.002500 -0.036732 0.005649 0.000081 -0.000394 19 O 8.190573 -0.042487 0.255656 -0.035469 -0.050950 20 O -0.042487 8.190558 0.255653 -0.035468 -0.050948 21 C 0.255656 0.255653 4.669071 0.366229 0.360618 22 H -0.035469 -0.035468 0.366229 0.618286 -0.072752 23 H -0.050950 -0.050948 0.360618 -0.072752 0.665554 Mulliken charges: 1 1 C -0.110655 2 C -0.149465 3 C -0.149478 4 C -0.110652 5 H 0.115828 6 H 0.115826 7 C -0.285535 8 H 0.146546 9 H 0.146374 10 C -0.285516 11 H 0.146531 12 H 0.146382 13 H 0.122809 14 H 0.122802 15 C 0.074772 16 H 0.168165 17 C 0.074773 18 H 0.168164 19 O -0.473953 20 O -0.473950 21 C 0.199142 22 H 0.150538 23 H 0.140551 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005173 2 C -0.026663 3 C -0.026669 4 C 0.005174 7 C 0.007385 10 C 0.007397 15 C 0.242937 17 C 0.242937 19 O -0.473953 20 O -0.473950 21 C 0.490231 Electronic spatial extent (au): = 1462.8659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2573 ZZ= -61.0980 XY= -0.0001 XZ= 2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5897 YY= -1.7849 ZZ= 3.3745 XY= -0.0001 XZ= 2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3306 YYY= -0.0014 ZZZ= -4.5903 XYY= -4.5858 XXY= 0.0013 XXZ= 2.3238 XZZ= 4.2927 YZZ= 0.0003 YYZ= -4.6298 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3309 YYYY= -454.0201 ZZZZ= -400.8120 XXXY= 0.0009 XXXZ= 25.2474 YYYX= -0.0023 YYYZ= 0.0012 ZZZX= -1.4231 ZZZY= -0.0020 XXYY= -270.3032 XXZZ= -230.4581 YYZZ= -137.0172 XXYZ= 0.0020 YYXZ= 2.4754 ZZXY= -0.0009 N-N= 6.505347949367D+02 E-N=-2.466038092583D+03 KE= 4.958567422969D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026219 2 O -19.176831 29.026284 3 O -10.292296 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186436 15.890007 7 O -10.186414 15.884507 8 O -10.180370 15.882765 9 O -10.180194 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107171 2.296507 13 O -1.013195 2.785728 14 O -0.829084 1.400528 15 O -0.765909 1.721683 16 O -0.733696 1.473755 17 O -0.728678 1.513930 18 O -0.643757 1.895237 19 O -0.614530 1.756534 20 O -0.603989 1.457206 21 O -0.584677 1.408521 22 O -0.532375 1.336076 23 O -0.511542 1.178825 24 O -0.494177 0.996031 25 O -0.470196 1.352491 26 O -0.446711 1.573918 27 O -0.443553 1.143039 28 O -0.441043 1.573750 29 O -0.405580 1.357447 30 O -0.397903 1.212973 31 O -0.389635 1.719109 32 O -0.384147 1.292315 33 O -0.373292 1.575201 34 O -0.355257 2.366482 35 O -0.348820 1.413678 36 O -0.328580 1.796961 37 O -0.319425 1.470150 38 O -0.317080 1.391307 39 O -0.286259 1.368459 40 O -0.198006 1.279521 41 O -0.185597 1.798741 42 V -0.006986 1.479528 43 V 0.010188 1.673713 44 V 0.083786 0.940083 45 V 0.112325 0.984515 46 V 0.119134 1.770356 47 V 0.122466 1.842668 48 V 0.123157 0.999987 49 V 0.135170 1.073434 50 V 0.144243 1.535421 51 V 0.145257 1.041200 52 V 0.163943 1.653374 53 V 0.171442 1.388377 54 V 0.177647 1.367807 55 V 0.192701 1.270980 56 V 0.197772 2.353389 57 V 0.203001 1.219662 58 V 0.228888 1.314352 59 V 0.236117 1.143584 60 V 0.242721 1.412684 61 V 0.249114 1.439826 62 V 0.304389 1.683473 63 V 0.313625 1.479592 64 V 0.326617 1.752309 65 V 0.370134 2.525633 66 V 0.432158 1.929583 67 V 0.473980 1.814295 68 V 0.477971 1.842659 69 V 0.491401 1.616044 70 V 0.508307 2.036387 71 V 0.523167 2.095520 72 V 0.546532 2.522550 73 V 0.547871 1.755756 74 V 0.548668 2.108101 75 V 0.568907 2.371583 76 V 0.579344 2.171921 77 V 0.607434 2.323821 78 V 0.613354 1.950982 79 V 0.618226 1.942445 80 V 0.636305 2.358906 81 V 0.663089 2.521669 82 V 0.678634 2.532043 83 V 0.712831 2.399499 84 V 0.722927 2.418487 85 V 0.740942 2.512550 86 V 0.751900 2.579568 87 V 0.775363 2.174652 88 V 0.795746 2.393704 89 V 0.798773 2.614823 90 V 0.810710 2.532987 91 V 0.828473 2.500810 92 V 0.842111 2.285814 93 V 0.854432 2.766061 94 V 0.864505 2.706408 95 V 0.880606 2.597067 96 V 0.884448 2.489276 97 V 0.885197 2.710953 98 V 0.887089 2.868305 99 V 0.898056 2.577239 100 V 0.913855 2.700554 101 V 0.937165 2.656041 102 V 0.940304 2.589414 103 V 0.951236 2.714935 104 V 1.007936 2.256277 105 V 1.014390 2.336378 106 V 1.022948 2.836204 107 V 1.027251 2.464857 108 V 1.092088 3.076119 109 V 1.099205 2.654195 110 V 1.114140 2.823577 111 V 1.149206 2.616013 112 V 1.151875 2.999891 113 V 1.189465 2.470872 114 V 1.204054 2.548158 115 V 1.251268 2.394757 116 V 1.264387 2.522642 117 V 1.367263 2.620159 118 V 1.370460 2.851769 119 V 1.398333 2.557558 120 V 1.427038 2.655112 121 V 1.432163 2.569740 122 V 1.438600 2.643862 123 V 1.475739 2.604535 124 V 1.492041 2.727373 125 V 1.526426 2.731802 126 V 1.585296 2.729112 127 V 1.639989 2.848131 128 V 1.661094 2.867850 129 V 1.720443 2.847294 130 V 1.723417 2.956498 131 V 1.758449 2.890034 132 V 1.770891 3.084049 133 V 1.794190 3.089684 134 V 1.860007 3.080341 135 V 1.877783 3.223053 136 V 1.885342 3.369064 137 V 1.908422 3.243955 138 V 1.935620 3.247706 139 V 1.958247 3.419421 140 V 1.976522 3.549611 141 V 1.978381 3.699194 142 V 1.981014 3.551883 143 V 2.000535 3.502409 144 V 2.019366 3.666495 145 V 2.041609 3.521292 146 V 2.088900 3.490912 147 V 2.120237 3.689762 148 V 2.140827 3.517959 149 V 2.160188 3.640535 150 V 2.230130 3.506002 151 V 2.254877 3.549653 152 V 2.262026 3.557635 153 V 2.279915 3.600191 154 V 2.291931 3.680239 155 V 2.309614 3.817477 156 V 2.318551 3.601922 157 V 2.371169 3.779160 158 V 2.401508 3.844965 159 V 2.434357 3.875077 160 V 2.448088 3.771404 161 V 2.451442 3.854184 162 V 2.484078 3.927508 163 V 2.522245 3.909227 164 V 2.545379 4.007367 165 V 2.598900 4.362536 166 V 2.627405 4.427867 167 V 2.645181 4.262202 168 V 2.675686 4.223224 169 V 2.692959 4.304453 170 V 2.694419 4.369060 171 V 2.736159 4.291616 172 V 2.765917 4.303027 173 V 2.803898 4.577678 174 V 2.866864 4.485887 175 V 2.879953 4.651925 176 V 2.944565 4.768118 177 V 3.105760 4.916553 178 V 3.131189 4.838727 179 V 4.006222 10.862464 180 V 4.105776 10.794559 181 V 4.127667 10.147716 182 V 4.252022 10.394601 183 V 4.268090 10.250247 184 V 4.362069 10.479363 185 V 4.370178 10.258845 186 V 4.448584 10.340601 187 V 4.489349 10.367748 188 V 4.649655 10.705344 189 V 4.874520 11.552619 Total kinetic energy from orbitals= 4.958567422969D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RB3LYP|6-31G(d)|C9H12O2|MG5715|23-J an-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,-2.1183760682,0.7042367001,-0.6568343513|C,-1.1760473562,1.3646096 769,0.1168586697|C,-1.1761202977,-1.3644463232,0.1159372013|C,-2.11840 83068,-0.7035178334,-0.6573207399|H,-2.6839606957,1.2450238313,-1.4131 791206|H,-2.6839912215,-1.2437551604,-1.4140604295|C,-0.7291833809,0.7 787225146,1.44073041|H,0.2538693447,1.1829454115,1.706120527|H,-1.4183 635045,1.1414323906,2.2159871327|C,-0.7294372813,-0.7794552024,1.44026 96421|H,0.253393257,-1.1841370146,1.7057946943|H,-1.4190299825,-1.1423 872025,2.2150575453|H,-1.0738765721,-2.4445888844,0.0215370118|H,-1.07 37572268,2.4448084114,0.0231444554|C,0.7397733571,-0.6943791558,-0.998 4863111|H,0.4598090241,-1.3440846531,-1.8108980854|C,0.7399258503,0.69 48418017,-0.9980577622|H,0.460069248,1.3451426525,-1.8100318038|O,1.82 30469443,-1.1480506785,-0.2495750993|O,1.8233105981,1.1477879525,-0.24 88714687|C,2.4314480282,-0.0003865042,0.3349810342|H,3.5082235799,-0.0 00443279,0.1201540664|H,2.2637936624,-0.0007034516,1.4207827816||Versi on=EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=4.521e-009|RMSF=2.23 1e-006|Dipole=0.1110835,0.000006,-0.1022995|Quadrupole=-1.0473466,-1.3 270043,2.3743509,-0.0009243,2.0478155,-0.0013245|PG=C01 [X(C9H12O2)]|| @ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 20 minutes 12.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 21:49:00 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=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\exo\exo_TS_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1183760682,0.7042367001,-0.6568343513 C,0,-1.1760473562,1.3646096769,0.1168586697 C,0,-1.1761202977,-1.3644463232,0.1159372013 C,0,-2.1184083068,-0.7035178334,-0.6573207399 H,0,-2.6839606957,1.2450238313,-1.4131791206 H,0,-2.6839912215,-1.2437551604,-1.4140604295 C,0,-0.7291833809,0.7787225146,1.44073041 H,0,0.2538693447,1.1829454115,1.706120527 H,0,-1.4183635045,1.1414323906,2.2159871327 C,0,-0.7294372813,-0.7794552024,1.4402696421 H,0,0.253393257,-1.1841370146,1.7057946943 H,0,-1.4190299825,-1.1423872025,2.2150575453 H,0,-1.0738765721,-2.4445888844,0.0215370118 H,0,-1.0737572268,2.4448084114,0.0231444554 C,0,0.7397733571,-0.6943791558,-0.9984863111 H,0,0.4598090241,-1.3440846531,-1.8108980854 C,0,0.7399258503,0.6948418017,-0.9980577622 H,0,0.460069248,1.3451426525,-1.8100318038 O,0,1.8230469443,-1.1480506785,-0.2495750993 O,0,1.8233105981,1.1477879525,-0.2488714687 C,0,2.4314480282,-0.0003865042,0.3349810342 H,0,3.5082235799,-0.000443279,0.1201540664 H,0,2.2637936624,-0.0007034516,1.4207827816 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5151 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.3157 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5151 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.3155 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0955 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(8,23) 2.3499 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.0955 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(11,23) 2.3502 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0773 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3892 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0773 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4244 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.098 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4544 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2855 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7792 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.2529 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.2216 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 98.9687 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 115.5329 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 93.7164 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 99.6559 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 120.2485 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 119.2228 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 98.9722 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 115.5325 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 93.7276 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 99.6491 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4535 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7791 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2863 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4899 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.6879 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.7299 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.6688 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 111.6655 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.2795 calculate D2E/DX2 analytically ! ! A25 A(7,8,23) 123.5195 calculate D2E/DX2 analytically ! ! A26 A(3,10,7) 112.7312 calculate D2E/DX2 analytically ! ! A27 A(3,10,11) 109.4941 calculate D2E/DX2 analytically ! ! A28 A(3,10,12) 107.6832 calculate D2E/DX2 analytically ! ! A29 A(7,10,11) 111.6644 calculate D2E/DX2 analytically ! ! A30 A(7,10,12) 109.2788 calculate D2E/DX2 analytically ! ! A31 A(11,10,12) 105.6695 calculate D2E/DX2 analytically ! ! A32 A(10,11,23) 123.5049 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 88.4756 calculate D2E/DX2 analytically ! ! A34 A(3,15,17) 106.8175 calculate D2E/DX2 analytically ! ! A35 A(3,15,19) 106.8861 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 127.1113 calculate D2E/DX2 analytically ! ! A37 A(16,15,19) 114.2774 calculate D2E/DX2 analytically ! ! A38 A(17,15,19) 108.993 calculate D2E/DX2 analytically ! ! A39 A(2,17,15) 106.8151 calculate D2E/DX2 analytically ! ! A40 A(2,17,18) 88.4733 calculate D2E/DX2 analytically ! ! A41 A(2,17,20) 106.889 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 127.1134 calculate D2E/DX2 analytically ! ! A43 A(15,17,20) 108.9919 calculate D2E/DX2 analytically ! ! A44 A(18,17,20) 114.2779 calculate D2E/DX2 analytically ! ! A45 A(15,19,21) 106.8821 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 106.8825 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3905 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.7874 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.8869 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.7872 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.887 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0604 calculate D2E/DX2 analytically ! ! A53 A(8,23,11) 60.4794 calculate D2E/DX2 analytically ! ! A54 A(8,23,21) 104.4996 calculate D2E/DX2 analytically ! ! A55 A(11,23,21) 104.5089 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -34.4274 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 171.6755 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 65.2451 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 159.4828 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 5.5857 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -100.8447 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0011 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -166.1601 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 166.1632 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0021 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 157.5512 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -88.0191 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 32.6007 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -47.6344 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 66.7953 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -172.5849 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 54.9163 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 169.346 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -70.0342 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -56.5205 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 71.9795 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) -173.075 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 64.9044 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -166.5956 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) -51.6501 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -178.4035 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) -49.9034 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) 65.0421 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 34.4337 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -159.4776 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -171.6781 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -5.5894 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -65.2532 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 100.8355 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -32.6258 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -157.579 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 87.9909 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 172.5679 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 47.6147 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -66.8155 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 70.0193 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -54.9339 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -169.3641 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -71.9746 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 56.5246 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) 173.08 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 166.6019 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -64.899 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) 51.6565 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) 49.9087 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 178.4079 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) -65.0367 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,23) -101.5006 calculate D2E/DX2 analytically ! ! D54 D(9,7,8,23) 142.7769 calculate D2E/DX2 analytically ! ! D55 D(10,7,8,23) 24.0643 calculate D2E/DX2 analytically ! ! D56 D(2,7,10,3) 0.0159 calculate D2E/DX2 analytically ! ! D57 D(2,7,10,11) 123.777 calculate D2E/DX2 analytically ! ! D58 D(2,7,10,12) -119.6828 calculate D2E/DX2 analytically ! ! D59 D(8,7,10,3) -123.7394 calculate D2E/DX2 analytically ! ! D60 D(8,7,10,11) 0.0217 calculate D2E/DX2 analytically ! ! D61 D(8,7,10,12) 116.5618 calculate D2E/DX2 analytically ! ! D62 D(9,7,10,3) 119.7202 calculate D2E/DX2 analytically ! ! D63 D(9,7,10,11) -116.5187 calculate D2E/DX2 analytically ! ! D64 D(9,7,10,12) 0.0215 calculate D2E/DX2 analytically ! ! D65 D(7,8,23,11) -26.0268 calculate D2E/DX2 analytically ! ! D66 D(7,8,23,21) 72.6546 calculate D2E/DX2 analytically ! ! D67 D(3,10,11,23) 101.4768 calculate D2E/DX2 analytically ! ! D68 D(7,10,11,23) -24.0921 calculate D2E/DX2 analytically ! ! D69 D(12,10,11,23) -142.8037 calculate D2E/DX2 analytically ! ! D70 D(10,11,23,8) 26.0385 calculate D2E/DX2 analytically ! ! D71 D(10,11,23,21) -72.6273 calculate D2E/DX2 analytically ! ! D72 D(3,15,17,2) -0.0012 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,18) -101.1737 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,20) 115.148 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) 101.1755 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 0.003 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,20) -143.6753 calculate D2E/DX2 analytically ! ! D78 D(19,15,17,2) -115.1487 calculate D2E/DX2 analytically ! ! D79 D(19,15,17,18) 143.6787 calculate D2E/DX2 analytically ! ! D80 D(19,15,17,20) 0.0005 calculate D2E/DX2 analytically ! ! D81 D(3,15,19,21) -109.437 calculate D2E/DX2 analytically ! ! D82 D(16,15,19,21) 154.4541 calculate D2E/DX2 analytically ! ! D83 D(17,15,19,21) 5.6663 calculate D2E/DX2 analytically ! ! D84 D(2,17,20,21) 109.4344 calculate D2E/DX2 analytically ! ! D85 D(15,17,20,21) -5.667 calculate D2E/DX2 analytically ! ! D86 D(18,17,20,21) -154.4577 calculate D2E/DX2 analytically ! ! D87 D(15,19,21,20) -9.0727 calculate D2E/DX2 analytically ! ! D88 D(15,19,21,22) -128.3925 calculate D2E/DX2 analytically ! ! D89 D(15,19,21,23) 110.4231 calculate D2E/DX2 analytically ! ! D90 D(17,20,21,19) 9.0731 calculate D2E/DX2 analytically ! ! D91 D(17,20,21,22) 128.393 calculate D2E/DX2 analytically ! ! D92 D(17,20,21,23) -110.4227 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,8) -90.3253 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,11) -27.6342 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,8) 27.6341 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,11) 90.3251 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,8) 148.6543 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,11) -148.6547 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118376 0.704237 -0.656834 2 6 0 -1.176047 1.364610 0.116859 3 6 0 -1.176120 -1.364446 0.115937 4 6 0 -2.118408 -0.703518 -0.657321 5 1 0 -2.683961 1.245024 -1.413179 6 1 0 -2.683991 -1.243755 -1.414060 7 6 0 -0.729183 0.778723 1.440730 8 1 0 0.253869 1.182945 1.706121 9 1 0 -1.418364 1.141432 2.215987 10 6 0 -0.729437 -0.779455 1.440270 11 1 0 0.253393 -1.184137 1.705795 12 1 0 -1.419030 -1.142387 2.215058 13 1 0 -1.073877 -2.444589 0.021537 14 1 0 -1.073757 2.444808 0.023144 15 6 0 0.739773 -0.694379 -0.998486 16 1 0 0.459809 -1.344085 -1.810898 17 6 0 0.739926 0.694842 -0.998058 18 1 0 0.460069 1.345143 -1.810032 19 8 0 1.823047 -1.148051 -0.249575 20 8 0 1.823311 1.147788 -0.248871 21 6 0 2.431448 -0.000387 0.334981 22 1 0 3.508224 -0.000443 0.120154 23 1 0 2.263794 -0.000703 1.420783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386606 0.000000 3 C 2.400931 2.729056 0.000000 4 C 1.407755 2.400948 1.386601 0.000000 5 H 1.088299 2.151539 3.379514 2.165176 0.000000 6 H 2.165175 3.379523 2.151542 1.088299 2.488779 7 C 2.516979 1.515120 2.558906 2.920411 3.490471 8 H 3.382346 2.145557 3.326072 3.843475 4.285409 9 H 2.989023 2.124821 3.278463 3.485657 3.844908 10 C 2.920332 2.558885 1.515123 2.516921 4.007599 11 H 3.843600 3.326278 2.145616 3.382418 4.925126 12 H 3.485236 3.278187 2.124764 2.988694 4.523702 13 H 3.386188 3.811761 1.089070 2.140846 4.273643 14 H 2.140839 1.089071 3.811759 3.386191 2.468859 15 C 3.200292 3.025524 2.315508 2.878486 3.956666 16 H 3.489201 3.705307 2.527721 2.896251 4.092060 17 C 2.878613 2.315725 3.025374 3.200248 3.492567 18 H 2.896378 2.527877 3.705178 3.489169 3.170558 19 O 4.373973 3.929670 3.029097 3.987347 5.233918 20 O 3.987489 3.029343 3.929503 4.373936 4.656239 21 C 4.709681 3.863265 3.863054 4.709591 5.547478 22 H 5.723540 4.879116 4.878893 5.723440 6.499650 23 H 4.900698 3.923876 3.923700 4.900628 5.836390 6 7 8 9 10 6 H 0.000000 7 C 4.007683 0.000000 8 H 4.924980 1.095546 0.000000 9 H 4.524177 1.098886 1.748728 0.000000 10 C 3.490423 1.558178 2.211014 2.183155 0.000000 11 H 4.285473 2.211003 2.367082 2.909182 1.095549 12 H 3.844594 2.183148 2.909430 2.283820 1.098888 13 H 2.468889 3.538737 4.214230 4.218273 2.214523 14 H 4.273630 2.214526 2.487428 2.574122 3.538739 15 C 3.492375 3.205876 3.327965 4.284927 2.848394 16 H 3.170335 4.061170 4.335633 5.091280 3.507592 17 C 3.956567 2.848334 2.790533 3.897145 3.205935 18 H 4.091980 3.507507 3.525926 4.447340 4.061195 19 O 4.656026 3.617108 3.423537 4.671988 3.083280 20 O 5.233824 3.083211 2.507265 4.072348 3.617179 21 C 5.547326 3.437918 2.832339 4.434296 3.437995 22 H 6.499474 4.506289 3.808743 5.474272 4.506366 23 H 5.836274 3.092865 2.349944 3.936382 3.092938 11 12 13 14 15 11 H 0.000000 12 H 1.748740 0.000000 13 H 2.487390 2.574178 0.000000 14 H 4.214485 4.218017 4.889398 0.000000 15 C 2.790979 3.897179 2.719009 3.766580 0.000000 16 H 3.526375 4.447363 2.630802 4.480095 1.077270 17 C 3.328377 4.284928 3.766361 2.719317 1.389221 18 H 4.336013 5.091185 4.479922 2.631050 2.212801 19 O 2.507705 4.072531 3.185385 4.623255 1.392899 20 O 3.423921 4.672111 4.622984 3.185790 2.264852 21 C 2.832723 4.434528 4.284819 4.285170 2.263078 22 H 3.809108 5.474530 5.194152 5.194537 3.065489 23 H 2.350204 3.936687 4.366979 4.367284 2.942225 16 17 18 19 20 16 H 0.000000 17 C 2.212780 0.000000 18 H 2.689227 1.077271 0.000000 19 O 2.081965 2.264869 3.241720 0.000000 20 O 3.241681 1.392897 2.081970 2.295839 0.000000 21 C 3.209000 2.263091 3.209028 1.424426 1.424437 22 H 3.850606 3.065500 3.850645 2.072082 2.072087 23 H 3.937359 2.942235 3.937370 2.073827 2.073838 21 22 23 21 C 0.000000 22 H 1.097996 0.000000 23 H 1.098669 1.800067 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 -2.109705 0.703725 -0.726718 2 6 0 -1.194150 1.364537 0.078120 3 6 0 -1.193907 -1.364519 0.078360 4 6 0 -2.109574 -0.704029 -0.726605 5 1 0 -2.649443 1.244126 -1.501988 6 1 0 -2.649184 -1.244653 -1.501809 7 6 0 -0.792253 0.779262 1.416597 8 1 0 0.181219 1.183714 1.714910 9 1 0 -1.507296 1.142218 2.167948 10 6 0 -0.792329 -0.778916 1.416792 11 1 0 0.181001 -1.183369 1.715577 12 1 0 -1.507693 -1.141602 2.167970 13 1 0 -1.088417 -2.444689 -0.012068 14 1 0 -1.088862 2.444708 -0.012541 15 6 0 0.758510 -0.694696 -0.970916 16 1 0 0.506249 -1.344778 -1.792055 17 6 0 0.758503 0.694525 -0.971075 18 1 0 0.506200 1.344450 -1.792327 19 8 0 1.815883 -1.147922 -0.185604 20 8 0 1.815884 1.147916 -0.185871 21 6 0 2.404047 0.000061 0.418704 22 1 0 3.487472 0.000041 0.240416 23 1 0 2.199767 0.000183 1.498215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100582 1.0127516 0.9486926 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986764207633 1.329848129247 -1.373297522720 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 -3.986764207633 1.329848129247 -1.373297522720 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 -3.986764207633 1.329848129247 -1.373297522720 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986764207633 1.329848129247 -1.373297522720 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.256616389868 2.578601016847 0.147625935763 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 -2.256616389868 2.578601016847 0.147625935763 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 -2.256616389868 2.578601016847 0.147625935763 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.256616389868 2.578601016847 0.147625935763 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.256157790477 -2.578567680218 0.148079494802 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 -2.256157790477 -2.578567680218 0.148079494802 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 -2.256157790477 -2.578567680218 0.148079494802 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.256157790477 -2.578567680218 0.148079494802 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.986516762253 -1.330422540779 -1.373084101063 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 C4 Shell 14 SP 3 bf 47 - 50 -3.986516762253 -1.330422540779 -1.373084101063 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 C4 Shell 15 SP 1 bf 51 - 54 -3.986516762253 -1.330422540779 -1.373084101063 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.986516762253 -1.330422540779 -1.373084101063 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.006721438356 2.351056940522 -2.838346315951 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.006721438356 2.351056940522 -2.838346315951 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.006232618453 -2.352054016846 -2.838007767892 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.006232618453 -2.352054016846 -2.838007767892 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.497142043893 1.472592066225 2.676980595877 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 C7 Shell 22 SP 3 bf 66 - 69 -1.497142043893 1.472592066225 2.676980595877 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 C7 Shell 23 SP 1 bf 70 - 73 -1.497142043893 1.472592066225 2.676980595877 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.497142043893 1.472592066225 2.676980595877 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.342455014272 2.236894753136 3.240709361750 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.342455014272 2.236894753136 3.240709361750 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -2.848376720562 2.158478934464 4.096827721451 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -2.848376720562 2.158478934464 4.096827721451 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.497285251614 -1.471937226435 2.677349421437 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 -1.497285251614 -1.471937226435 2.677349421437 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 -1.497285251614 -1.471937226435 2.677349421437 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.497285251614 -1.471937226435 2.677349421437 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.342042858086 -2.236242702319 3.241970491801 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.342042858086 -2.236242702319 3.241970491801 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.849126268389 -2.157315109374 4.096869328081 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -2.849126268389 -2.157315109374 4.096869328081 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.056809845690 -4.619793575691 -0.022804399219 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.056809845690 -4.619793575691 -0.022804399219 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.057650109568 4.619828688724 -0.023699815745 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.057650109568 4.619828688724 -0.023699815745 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.433376110559 -1.312784911122 -1.834766266809 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 42 SP 3 bf 108 - 111 1.433376110559 -1.312784911122 -1.834766266809 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 43 SP 1 bf 112 - 115 1.433376110559 -1.312784911122 -1.834766266809 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.433376110559 -1.312784911122 -1.834766266809 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 0.956671947414 -2.541261682449 -3.386492719499 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 0.956671947414 -2.541261682449 -3.386492719499 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 1.433363130023 1.312462360122 -1.835066310836 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 C17 Shell 48 SP 3 bf 125 - 128 1.433363130023 1.312462360122 -1.835066310836 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 C17 Shell 49 SP 1 bf 129 - 132 1.433363130023 1.312462360122 -1.835066310836 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 1.433363130023 1.312462360122 -1.835066310836 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.956578429092 2.540641694919 -3.387006451307 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 0.956578429092 2.540641694919 -3.387006451307 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.431521983643 -2.169259030238 -0.350741605560 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 O19 Shell 54 SP 3 bf 142 - 145 3.431521983643 -2.169259030238 -0.350741605560 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 O19 Shell 55 SP 1 bf 146 - 149 3.431521983643 -2.169259030238 -0.350741605560 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.431521983643 -2.169259030238 -0.350741605560 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.431522813351 2.169247430838 -0.351245391493 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 O20 Shell 58 SP 3 bf 157 - 160 3.431522813351 2.169247430838 -0.351245391493 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 O20 Shell 59 SP 1 bf 161 - 164 3.431522813351 2.169247430838 -0.351245391493 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.431522813351 2.169247430838 -0.351245391493 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.542990769768 0.000114830786 0.791235610991 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 C21 Shell 62 SP 3 bf 172 - 175 4.542990769768 0.000114830786 0.791235610991 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 C21 Shell 63 SP 1 bf 176 - 179 4.542990769768 0.000114830786 0.791235610991 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.542990769768 0.000114830786 0.791235610991 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.590367227779 0.000077284990 0.454320303204 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 6.590367227779 0.000077284990 0.454320303204 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.156957760756 0.000345317083 2.831215095089 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 4.156957760756 0.000345317083 2.831215095089 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 650.5347949367 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\exo\exo_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.488668994 A.U. after 1 cycles NFock= 1 Conv=0.28D-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= 1.05D-06 1.29D-04. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.81D-13 1.04D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.43D-16 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 410 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 -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -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 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 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 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 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 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 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 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27992 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 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 0.00002 0.00001 -0.00002 -0.00008 -0.00004 2 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 3 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 4 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 6 3S -0.00117 -0.00009 0.00019 0.00041 -0.00110 7 3PX -0.00046 -0.00002 0.00024 -0.00002 -0.00054 8 3PY 0.00019 -0.00019 -0.00025 0.00017 0.00035 9 3PZ -0.00028 0.00004 0.00019 -0.00007 -0.00057 10 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 11 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 12 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 13 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 14 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 15 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 16 2 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 17 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 18 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 20 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 21 3S 0.00115 0.00007 -0.00079 0.00147 0.00369 22 3PX -0.00003 -0.00012 -0.00019 0.00090 0.00076 23 3PY -0.00049 0.00003 0.00067 -0.00036 -0.00137 24 3PZ -0.00007 -0.00023 -0.00037 0.00000 -0.00002 25 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 26 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 27 4ZZ -0.00002 0.00000 0.00003 -0.00012 -0.00020 28 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 29 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 30 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 31 3 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 32 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 33 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 36 3S -0.00081 0.00081 -0.00079 0.00149 -0.00368 37 3PX -0.00006 -0.00012 -0.00019 0.00090 -0.00075 38 3PY -0.00039 0.00030 -0.00067 0.00037 -0.00137 39 3PZ -0.00010 -0.00022 -0.00037 0.00000 0.00002 40 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 41 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 43 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 44 4XZ -0.00001 0.00001 -0.00003 -0.00009 0.00012 45 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 47 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 48 2PX 0.00000 0.00000 -0.00002 -0.00007 0.00005 49 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 50 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 51 3S 0.00082 -0.00084 0.00019 0.00040 0.00110 52 3PX 0.00034 -0.00032 0.00024 -0.00002 0.00054 53 3PY 0.00027 0.00002 0.00025 -0.00018 0.00035 54 3PZ 0.00024 -0.00016 0.00019 -0.00007 0.00056 55 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 56 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 57 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 58 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 59 4XZ 0.00001 -0.00002 0.00002 0.00000 -0.00001 60 4YZ -0.00001 0.00001 0.00000 -0.00006 0.00006 61 5 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 62 2S -0.00009 0.00005 0.00012 -0.00020 -0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 64 2S 0.00010 -0.00002 0.00012 -0.00020 0.00028 65 7 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 66 2S 0.00001 -0.00006 -0.00005 -0.00012 -0.00029 67 2PX 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0.00002 0.00003 -0.00016 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34291 173 2PX 0.00000 0.00000 0.42805 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42487 176 3S -0.02762 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08854 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08272 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00031 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03335 0.09741 0.00000 0.00385 187 2S -0.00112 0.01682 0.05688 0.00000 0.00314 188 23 H 1S -0.00189 0.03298 0.00488 0.00000 0.09572 189 2S -0.00105 0.01599 0.00409 0.00000 0.05685 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06207 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03985 0.04873 0.00000 0.00026 0.00897 187 2S 0.02109 0.04010 0.00000 -0.00020 0.00902 188 23 H 1S 0.04348 0.00168 0.00000 0.04186 -0.00142 189 2S 0.03018 0.00184 0.00000 0.02575 -0.00569 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 187 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 188 23 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 189 2S -0.00314 0.01031 0.00000 0.00010 0.00000 186 187 188 189 186 22 H 1S 0.22350 187 2S 0.11454 0.16572 188 23 H 1S -0.00073 -0.01185 0.22401 189 2S -0.01284 -0.04733 0.12138 0.19879 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64895 4 2PY 0.74796 5 2PZ 0.68314 6 3S 0.50002 7 3PX 0.32197 8 3PY 0.20202 9 3PZ 0.30110 10 4XX -0.01176 11 4YY 0.00154 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61235 19 2PY 0.72536 20 2PZ 0.68244 21 3S 0.59618 22 3PX 0.32768 23 3PY 0.24310 24 3PZ 0.25796 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61237 34 2PY 0.72535 35 2PZ 0.68244 36 3S 0.59620 37 3PX 0.32767 38 3PY 0.24311 39 3PZ 0.25795 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64895 49 2PY 0.74795 50 2PZ 0.68316 51 3S 0.50002 52 3PX 0.32195 53 3PY 0.20204 54 3PZ 0.30110 55 4XX -0.01176 56 4YY 0.00155 57 4ZZ -0.00528 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35110 63 6 H 1S 0.53307 64 2S 0.35110 65 7 C 1S 1.99220 66 2S 0.68132 67 2PX 0.72499 68 2PY 0.68460 69 2PZ 0.69614 70 3S 0.58935 71 3PX 0.33284 72 3PY 0.27010 73 3PZ 0.28727 74 4XX 0.00505 75 4YY -0.00217 76 4ZZ -0.00062 77 4XY 0.00716 78 4XZ 0.00968 79 4YZ 0.00762 80 8 H 1S 0.53199 81 2S 0.32146 82 9 H 1S 0.52953 83 2S 0.32410 84 10 C 1S 1.99220 85 2S 0.68132 86 2PX 0.72499 87 2PY 0.68460 88 2PZ 0.69614 89 3S 0.58935 90 3PX 0.33283 91 3PY 0.27009 92 3PZ 0.28728 93 4XX 0.00505 94 4YY -0.00217 95 4ZZ -0.00062 96 4XY 0.00716 97 4XZ 0.00969 98 4YZ 0.00762 99 11 H 1S 0.53199 100 2S 0.32148 101 12 H 1S 0.52953 102 2S 0.32409 103 13 H 1S 0.53359 104 2S 0.34361 105 14 H 1S 0.53359 106 2S 0.34361 107 15 C 1S 1.99219 108 2S 0.70394 109 2PX 0.59316 110 2PY 0.75710 111 2PZ 0.65429 112 3S 0.49499 113 3PX 0.25385 114 3PY 0.17400 115 3PZ 0.26763 116 4XX -0.00742 117 4YY 0.00527 118 4ZZ -0.00003 119 4XY 0.01112 120 4XZ 0.01091 121 4YZ 0.01425 122 16 H 1S 0.52971 123 2S 0.30213 124 17 C 1S 1.99219 125 2S 0.70394 126 2PX 0.59317 127 2PY 0.75708 128 2PZ 0.65431 129 3S 0.49498 130 3PX 0.25386 131 3PY 0.17399 132 3PZ 0.26763 133 4XX -0.00743 134 4YY 0.00526 135 4ZZ -0.00003 136 4XY 0.01112 137 4XZ 0.01091 138 4YZ 0.01425 139 18 H 1S 0.52970 140 2S 0.30213 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93698 144 2PY 0.96356 145 2PZ 1.01236 146 3S 1.00625 147 3PX 0.52123 148 3PY 0.55959 149 3PZ 0.56879 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93697 159 2PY 0.96358 160 2PZ 1.01234 161 3S 1.00625 162 3PX 0.52123 163 3PY 0.55961 164 3PZ 0.56877 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73003 174 2PY 0.53059 175 2PZ 0.72491 176 3S 0.45533 177 3PX 0.24766 178 3PY 0.09849 179 3PZ 0.23699 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54013 187 2S 0.30933 188 23 H 1S 0.54161 189 2S 0.31784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906196 0.553436 -0.043944 0.509928 0.367130 -0.051750 2 C 0.553436 4.999247 -0.022711 -0.043943 -0.052126 0.006077 3 C -0.043944 -0.022711 4.999289 0.553401 0.006077 -0.052128 4 C 0.509928 -0.043943 0.553401 4.906267 -0.051752 0.367132 5 H 0.367130 -0.052126 0.006077 -0.051752 0.624219 -0.007408 6 H -0.051750 0.006077 -0.052128 0.367132 -0.007408 0.624218 7 C -0.023519 0.374478 -0.033020 -0.031232 0.005698 -0.000156 8 H 0.003492 -0.033822 0.001387 0.001074 -0.000199 0.000017 9 H -0.005860 -0.039429 0.002385 0.001687 -0.000050 -0.000001 10 C -0.031229 -0.033027 0.374473 -0.023518 -0.000156 0.005698 11 H 0.001073 0.001390 -0.033811 0.003494 0.000017 -0.000199 12 H 0.001689 0.002383 -0.039439 -0.005866 -0.000001 -0.000050 13 H 0.007379 0.000137 0.361915 -0.042416 -0.000145 -0.007994 14 H -0.042415 0.361913 0.000137 0.007379 -0.007995 -0.000145 15 C -0.022830 -0.006325 0.109667 -0.016904 -0.000074 0.000631 16 H 0.002106 0.001041 -0.018631 -0.004215 0.000020 0.000298 17 C -0.016884 0.109649 -0.006324 -0.022839 0.000631 -0.000074 18 H -0.004214 -0.018621 0.001041 0.002107 0.000298 0.000020 19 O 0.000474 -0.000388 -0.010799 0.000580 0.000001 -0.000014 20 O 0.000580 -0.010793 -0.000389 0.000474 -0.000014 0.000001 21 C -0.000126 0.000260 0.000260 -0.000126 0.000000 0.000000 22 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 23 H -0.000062 0.000715 0.000715 -0.000062 0.000000 0.000000 7 8 9 10 11 12 1 C -0.023519 0.003492 -0.005860 -0.031229 0.001073 0.001689 2 C 0.374478 -0.033822 -0.039429 -0.033027 0.001390 0.002383 3 C -0.033020 0.001387 0.002385 0.374473 -0.033811 -0.039439 4 C -0.031232 0.001074 0.001687 -0.023518 0.003494 -0.005866 5 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 6 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 7 C 5.060601 0.352741 0.375818 0.333679 -0.027677 -0.034060 8 H 0.352741 0.605955 -0.042571 -0.027675 -0.012412 0.004406 9 H 0.375818 -0.042571 0.602096 -0.034061 0.004404 -0.012447 10 C 0.333679 -0.027675 -0.034061 5.060580 0.352752 0.375820 11 H -0.027677 -0.012412 0.004404 0.352752 0.605942 -0.042566 12 H -0.034060 0.004406 -0.012447 0.375820 -0.042566 0.602093 13 H 0.005215 -0.000156 -0.000112 -0.051199 -0.000667 -0.000655 14 H -0.051200 -0.000664 -0.000657 0.005215 -0.000156 -0.000112 15 C -0.014419 0.000553 0.000341 -0.004126 -0.010500 0.002065 16 H 0.000286 -0.000050 0.000003 0.000462 0.000522 -0.000059 17 C -0.004115 -0.010515 0.002064 -0.014423 0.000554 0.000341 18 H 0.000460 0.000523 -0.000059 0.000286 -0.000050 0.000003 19 O 0.000320 0.000124 -0.000028 -0.004492 0.013071 0.000029 20 O -0.004502 0.013086 0.000029 0.000321 0.000123 -0.000028 21 C -0.000449 -0.000292 -0.000014 -0.000449 -0.000291 -0.000014 22 H 0.000065 0.000259 -0.000002 0.000066 0.000259 -0.000002 23 H 0.000523 -0.001806 0.000088 0.000521 -0.001802 0.000088 13 14 15 16 17 18 1 C 0.007379 -0.042415 -0.022830 0.002106 -0.016884 -0.004214 2 C 0.000137 0.361913 -0.006325 0.001041 0.109649 -0.018621 3 C 0.361915 0.000137 0.109667 -0.018631 -0.006324 0.001041 4 C -0.042416 0.007379 -0.016904 -0.004215 -0.022839 0.002107 5 H -0.000145 -0.007995 -0.000074 0.000020 0.000631 0.000298 6 H -0.007994 -0.000145 0.000631 0.000298 -0.000074 0.000020 7 C 0.005215 -0.051200 -0.014419 0.000286 -0.004115 0.000460 8 H -0.000156 -0.000664 0.000553 -0.000050 -0.010515 0.000523 9 H -0.000112 -0.000657 0.000341 0.000003 0.002064 -0.000059 10 C -0.051199 0.005215 -0.004126 0.000462 -0.014423 0.000286 11 H -0.000667 -0.000156 -0.010500 0.000522 0.000554 -0.000050 12 H -0.000655 -0.000112 0.002065 -0.000059 0.000341 0.000003 13 H 0.613631 -0.000004 -0.008905 -0.000381 0.001100 -0.000034 14 H -0.000004 0.613634 0.001099 -0.000034 -0.008899 -0.000379 15 C -0.008905 0.001099 4.923714 0.381034 0.490222 -0.042177 16 H -0.000381 -0.000034 0.381034 0.540700 -0.042178 -0.000192 17 C 0.001100 -0.008899 0.490222 -0.042178 4.923717 0.381031 18 H -0.000034 -0.000379 -0.042177 -0.000192 0.381031 0.540690 19 O 0.000524 -0.000011 0.230647 -0.036732 -0.039177 0.002500 20 O -0.000011 0.000523 -0.039178 0.002500 0.230651 -0.036732 21 C -0.000038 -0.000038 -0.058176 0.005649 -0.058174 0.005649 22 H 0.000000 0.000000 0.003982 0.000081 0.003983 0.000081 23 H 0.000009 0.000009 0.004888 -0.000394 0.004888 -0.000394 19 20 21 22 23 1 C 0.000474 0.000580 -0.000126 0.000006 -0.000062 2 C -0.000388 -0.010793 0.000260 -0.000074 0.000715 3 C -0.010799 -0.000389 0.000260 -0.000074 0.000715 4 C 0.000580 0.000474 -0.000126 0.000006 -0.000062 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C 0.000320 -0.004502 -0.000449 0.000065 0.000523 8 H 0.000124 0.013086 -0.000292 0.000259 -0.001806 9 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 10 C -0.004492 0.000321 -0.000449 0.000066 0.000521 11 H 0.013071 0.000123 -0.000291 0.000259 -0.001802 12 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 13 H 0.000524 -0.000011 -0.000038 0.000000 0.000009 14 H -0.000011 0.000523 -0.000038 0.000000 0.000009 15 C 0.230647 -0.039178 -0.058176 0.003982 0.004888 16 H -0.036732 0.002500 0.005649 0.000081 -0.000394 17 C -0.039177 0.230651 -0.058174 0.003983 0.004888 18 H 0.002500 -0.036732 0.005649 0.000081 -0.000394 19 O 8.190572 -0.042487 0.255656 -0.035469 -0.050950 20 O -0.042487 8.190558 0.255653 -0.035468 -0.050948 21 C 0.255656 0.255653 4.669071 0.366229 0.360618 22 H -0.035469 -0.035468 0.366229 0.618286 -0.072752 23 H -0.050950 -0.050948 0.360618 -0.072752 0.665554 Mulliken charges: 1 1 C -0.110654 2 C -0.149465 3 C -0.149478 4 C -0.110653 5 H 0.115828 6 H 0.115826 7 C -0.285535 8 H 0.146546 9 H 0.146374 10 C -0.285516 11 H 0.146531 12 H 0.146382 13 H 0.122809 14 H 0.122802 15 C 0.074772 16 H 0.168165 17 C 0.074774 18 H 0.168163 19 O -0.473953 20 O -0.473950 21 C 0.199142 22 H 0.150538 23 H 0.140551 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C -0.026663 3 C -0.026669 4 C 0.005174 7 C 0.007385 10 C 0.007397 15 C 0.242937 17 C 0.242937 19 O -0.473953 20 O -0.473950 21 C 0.490231 APT charges: 1 1 C -0.099142 2 C 0.123489 3 C 0.123540 4 C -0.099234 5 H 0.001912 6 H 0.001912 7 C 0.068938 8 H -0.021292 9 H -0.041896 10 C 0.068951 11 H -0.021305 12 H -0.041898 13 H -0.027086 14 H -0.027094 15 C 0.345728 16 H 0.008169 17 C 0.345745 18 H 0.008173 19 O -0.678473 20 O -0.678532 21 C 0.788417 22 H -0.078333 23 H -0.070690 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097230 2 C 0.096395 3 C 0.096454 4 C -0.097322 7 C 0.005750 10 C 0.005748 15 C 0.353897 17 C 0.353918 19 O -0.678473 20 O -0.678532 21 C 0.639395 Electronic spatial extent (au): = 1462.8659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2573 ZZ= -61.0980 XY= -0.0001 XZ= 2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5897 YY= -1.7849 ZZ= 3.3745 XY= -0.0001 XZ= 2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3306 YYY= -0.0014 ZZZ= -4.5903 XYY= -4.5858 XXY= 0.0013 XXZ= 2.3238 XZZ= 4.2927 YZZ= 0.0003 YYZ= -4.6298 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3311 YYYY= -454.0201 ZZZZ= -400.8121 XXXY= 0.0009 XXXZ= 25.2474 YYYX= -0.0023 YYYZ= 0.0012 ZZZX= -1.4230 ZZZY= -0.0020 XXYY= -270.3032 XXZZ= -230.4581 YYZZ= -137.0173 XXYZ= 0.0020 YYXZ= 2.4754 ZZXY= -0.0009 N-N= 6.505347949367D+02 E-N=-2.466038084657D+03 KE= 4.958567400597D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026218 2 O -19.176830 29.026284 3 O -10.292295 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186436 15.890008 7 O -10.186414 15.884506 8 O -10.180370 15.882765 9 O -10.180194 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107170 2.296507 13 O -1.013195 2.785728 14 O -0.829084 1.400528 15 O -0.765909 1.721683 16 O -0.733696 1.473755 17 O -0.728678 1.513930 18 O -0.643757 1.895237 19 O -0.614530 1.756534 20 O -0.603989 1.457206 21 O -0.584677 1.408521 22 O -0.532375 1.336076 23 O -0.511542 1.178824 24 O -0.494177 0.996032 25 O -0.470196 1.352490 26 O -0.446711 1.573918 27 O -0.443553 1.143034 28 O -0.441043 1.573754 29 O -0.405580 1.357447 30 O -0.397903 1.212973 31 O -0.389635 1.719107 32 O -0.384147 1.292317 33 O -0.373292 1.575200 34 O -0.355257 2.366482 35 O -0.348819 1.413678 36 O -0.328580 1.796961 37 O -0.319425 1.470151 38 O -0.317080 1.391307 39 O -0.286259 1.368460 40 O -0.198006 1.279521 41 O -0.185597 1.798741 42 V -0.006986 1.479528 43 V 0.010188 1.673713 44 V 0.083786 0.940083 45 V 0.112325 0.984515 46 V 0.119134 1.770355 47 V 0.122466 1.842670 48 V 0.123157 0.999986 49 V 0.135170 1.073434 50 V 0.144243 1.535420 51 V 0.145258 1.041200 52 V 0.163943 1.653375 53 V 0.171442 1.388376 54 V 0.177647 1.367807 55 V 0.192701 1.270980 56 V 0.197772 2.353389 57 V 0.203001 1.219662 58 V 0.228888 1.314352 59 V 0.236117 1.143584 60 V 0.242722 1.412684 61 V 0.249114 1.439826 62 V 0.304389 1.683473 63 V 0.313625 1.479592 64 V 0.326617 1.752309 65 V 0.370134 2.525633 66 V 0.432158 1.929583 67 V 0.473980 1.814295 68 V 0.477971 1.842659 69 V 0.491401 1.616044 70 V 0.508307 2.036387 71 V 0.523167 2.095520 72 V 0.546532 2.522550 73 V 0.547871 1.755756 74 V 0.548668 2.108101 75 V 0.568907 2.371583 76 V 0.579344 2.171921 77 V 0.607434 2.323822 78 V 0.613354 1.950981 79 V 0.618226 1.942445 80 V 0.636305 2.358906 81 V 0.663089 2.521669 82 V 0.678634 2.532043 83 V 0.712831 2.399499 84 V 0.722927 2.418487 85 V 0.740942 2.512550 86 V 0.751900 2.579568 87 V 0.775363 2.174652 88 V 0.795746 2.393704 89 V 0.798773 2.614823 90 V 0.810710 2.532987 91 V 0.828473 2.500810 92 V 0.842111 2.285814 93 V 0.854432 2.766061 94 V 0.864505 2.706408 95 V 0.880606 2.597068 96 V 0.884448 2.489276 97 V 0.885197 2.710953 98 V 0.887089 2.868305 99 V 0.898056 2.577239 100 V 0.913856 2.700554 101 V 0.937165 2.656041 102 V 0.940304 2.589414 103 V 0.951236 2.714935 104 V 1.007936 2.256277 105 V 1.014390 2.336378 106 V 1.022948 2.836204 107 V 1.027251 2.464857 108 V 1.092088 3.076119 109 V 1.099205 2.654195 110 V 1.114140 2.823577 111 V 1.149206 2.616013 112 V 1.151875 2.999891 113 V 1.189465 2.470872 114 V 1.204054 2.548158 115 V 1.251268 2.394757 116 V 1.264387 2.522642 117 V 1.367263 2.620159 118 V 1.370460 2.851769 119 V 1.398333 2.557558 120 V 1.427038 2.655113 121 V 1.432163 2.569740 122 V 1.438600 2.643862 123 V 1.475739 2.604535 124 V 1.492041 2.727373 125 V 1.526426 2.731802 126 V 1.585296 2.729112 127 V 1.639989 2.848131 128 V 1.661094 2.867850 129 V 1.720443 2.847294 130 V 1.723417 2.956498 131 V 1.758449 2.890034 132 V 1.770891 3.084049 133 V 1.794190 3.089684 134 V 1.860007 3.080341 135 V 1.877783 3.223053 136 V 1.885342 3.369064 137 V 1.908422 3.243955 138 V 1.935620 3.247706 139 V 1.958247 3.419420 140 V 1.976522 3.549611 141 V 1.978381 3.699189 142 V 1.981014 3.551889 143 V 2.000535 3.502409 144 V 2.019366 3.666495 145 V 2.041609 3.521292 146 V 2.088900 3.490912 147 V 2.120237 3.689762 148 V 2.140827 3.517959 149 V 2.160188 3.640535 150 V 2.230130 3.506002 151 V 2.254877 3.549653 152 V 2.262026 3.557635 153 V 2.279915 3.600191 154 V 2.291931 3.680239 155 V 2.309614 3.817477 156 V 2.318551 3.601922 157 V 2.371169 3.779160 158 V 2.401508 3.844965 159 V 2.434357 3.875077 160 V 2.448088 3.771404 161 V 2.451442 3.854184 162 V 2.484078 3.927508 163 V 2.522245 3.909227 164 V 2.545379 4.007367 165 V 2.598900 4.362536 166 V 2.627405 4.427867 167 V 2.645181 4.262202 168 V 2.675686 4.223223 169 V 2.692959 4.304453 170 V 2.694419 4.369060 171 V 2.736159 4.291616 172 V 2.765917 4.303027 173 V 2.803899 4.577678 174 V 2.866864 4.485887 175 V 2.879953 4.651925 176 V 2.944564 4.768118 177 V 3.105760 4.916553 178 V 3.131189 4.838727 179 V 4.006222 10.862464 180 V 4.105777 10.794559 181 V 4.127667 10.147716 182 V 4.252022 10.394601 183 V 4.268090 10.250247 184 V 4.362069 10.479363 185 V 4.370178 10.258845 186 V 4.448584 10.340601 187 V 4.489349 10.367748 188 V 4.649655 10.705344 189 V 4.874520 11.552619 Total kinetic energy from orbitals= 4.958567400597D+02 Exact polarizability: 121.186 0.000 96.577 6.401 0.001 86.090 Approx polarizability: 204.011 0.004 180.117 8.211 -0.002 127.240 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 --- -528.8179 -6.6239 -0.0010 -0.0008 -0.0005 1.1228 Low frequencies --- 12.4694 98.5339 123.3629 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5949139 5.1133293 9.0030838 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 -- -528.8179 98.5291 123.3594 Red. masses -- 6.9481 4.2689 2.4727 Frc consts -- 1.1448 0.0244 0.0222 IR Inten -- 0.4122 0.0098 10.1091 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.08 0.09 0.02 0.02 0.00 0.02 2 6 0.33 -0.08 -0.14 0.19 -0.06 0.01 0.01 0.00 0.03 3 6 0.33 0.08 -0.14 -0.19 -0.06 -0.01 0.01 0.00 0.03 4 6 0.01 0.06 -0.03 -0.08 0.09 -0.02 0.02 0.00 0.02 5 1 -0.16 0.01 0.14 0.14 0.17 0.03 0.03 0.00 0.01 6 1 -0.16 -0.01 0.14 -0.14 0.17 -0.03 0.03 0.00 0.01 7 6 0.00 0.00 0.02 0.07 -0.15 0.02 -0.03 0.00 0.04 8 1 -0.03 -0.01 0.14 0.09 -0.24 0.08 -0.04 0.01 0.08 9 1 -0.11 0.02 -0.10 0.07 -0.10 -0.02 -0.06 -0.01 0.02 10 6 0.00 0.00 0.02 -0.07 -0.15 -0.02 -0.03 0.00 0.04 11 1 -0.03 0.01 0.14 -0.09 -0.24 -0.08 -0.04 -0.01 0.08 12 1 -0.11 -0.02 -0.10 -0.07 -0.10 0.02 -0.06 0.01 0.02 13 1 0.16 0.06 -0.05 -0.31 -0.06 -0.07 0.01 0.00 0.03 14 1 0.16 -0.06 -0.05 0.31 -0.06 0.07 0.02 0.00 0.03 15 6 -0.28 -0.10 0.20 0.05 -0.06 0.06 0.00 0.00 -0.02 16 1 0.23 0.15 -0.19 0.07 -0.18 0.15 -0.04 0.00 -0.01 17 6 -0.28 0.10 0.20 -0.05 -0.06 -0.06 0.00 0.00 -0.02 18 1 0.23 -0.15 -0.19 -0.07 -0.18 -0.15 -0.04 0.00 -0.01 19 8 -0.03 0.02 -0.03 0.03 0.08 0.15 0.09 0.01 -0.13 20 8 -0.03 -0.02 -0.03 -0.03 0.08 -0.15 0.09 -0.01 -0.13 21 6 -0.04 0.00 -0.01 0.00 0.18 0.00 -0.18 0.00 0.15 22 1 -0.04 0.00 -0.01 0.00 0.18 0.00 -0.11 0.00 0.63 23 1 -0.04 0.00 -0.01 0.00 0.30 0.00 -0.67 0.00 0.06 4 5 6 A A A Frequencies -- 135.1431 173.0645 200.1031 Red. masses -- 4.5152 4.0357 1.8497 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0263 0.4418 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 -0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 2 6 0.21 -0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 3 6 -0.21 -0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 4 6 -0.08 -0.02 0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 5 1 0.16 -0.05 -0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 6 1 -0.16 -0.05 0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 7 6 -0.03 0.01 -0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 8 1 -0.10 0.05 0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 9 1 -0.20 0.04 -0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 10 6 0.03 0.01 0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 11 1 0.10 0.05 -0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 12 1 0.20 0.04 0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 13 1 -0.28 -0.08 0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 14 1 0.28 -0.08 -0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 15 6 0.06 0.07 -0.09 0.02 0.00 -0.09 0.01 0.02 0.00 16 1 -0.09 0.09 -0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 17 6 -0.06 0.07 0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 18 1 0.09 0.09 0.06 0.09 0.01 -0.10 0.00 0.03 0.01 19 8 0.08 0.02 -0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 20 8 -0.08 0.02 0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 21 6 0.00 -0.02 0.00 -0.19 0.00 0.16 0.00 0.00 0.00 22 1 0.00 0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 23 1 0.00 -0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 244.2576 278.3724 369.6633 Red. masses -- 6.9576 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3912 0.2550 0.6309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 3 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 4 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 5 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 6 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 7 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 8 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 9 1 -0.05 0.00 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 10 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 11 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 12 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 13 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 14 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 15 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 16 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 17 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 18 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 19 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 20 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 22 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 23 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 10 11 12 A A A Frequencies -- 507.8229 539.4781 592.9143 Red. masses -- 4.7175 4.0281 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5667 0.8389 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.04 -0.20 0.21 -0.14 0.00 -0.04 -0.06 0.16 2 6 -0.11 0.05 0.02 0.02 -0.03 0.14 0.10 -0.04 0.01 3 6 0.11 0.05 -0.02 -0.02 -0.03 -0.14 -0.11 -0.03 -0.01 4 6 -0.14 0.04 0.20 -0.21 -0.14 0.00 0.04 -0.06 -0.16 5 1 0.31 -0.03 -0.37 0.45 -0.05 -0.11 -0.18 0.04 0.33 6 1 -0.31 -0.03 0.37 -0.45 -0.05 0.11 0.18 0.04 -0.33 7 6 -0.02 -0.11 -0.05 0.03 0.15 0.16 0.01 0.06 0.04 8 1 0.02 -0.10 -0.17 0.08 0.09 0.12 -0.05 0.08 0.25 9 1 0.10 -0.10 0.06 0.09 0.09 0.25 -0.17 0.03 -0.11 10 6 0.02 -0.11 0.05 -0.03 0.15 -0.16 -0.01 0.06 -0.04 11 1 -0.02 -0.10 0.17 -0.08 0.09 -0.12 0.05 0.08 -0.25 12 1 -0.10 -0.10 -0.06 -0.09 0.09 -0.25 0.17 0.03 0.11 13 1 -0.03 0.03 -0.06 0.01 -0.05 0.10 0.05 -0.02 0.02 14 1 0.03 0.03 0.06 -0.01 -0.05 -0.10 -0.05 -0.02 -0.02 15 6 -0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 16 1 -0.13 0.03 0.12 0.10 0.05 -0.11 -0.24 -0.04 0.23 17 6 0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 -0.18 18 1 0.13 0.03 -0.12 -0.10 0.05 0.11 0.24 -0.04 -0.23 19 8 0.06 0.03 -0.06 -0.01 0.01 0.01 0.05 0.03 -0.06 20 8 -0.06 0.03 0.06 0.01 0.01 -0.01 -0.05 0.03 0.06 21 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 595.6406 707.3964 745.7558 Red. masses -- 5.4318 1.2350 5.6443 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8944 31.5964 1.8725 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.03 0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 2 6 0.02 0.31 -0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 3 6 0.02 -0.31 -0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 4 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 5 1 0.03 -0.21 0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 6 1 0.03 0.21 0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 7 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 8 1 -0.09 -0.04 0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 9 1 -0.14 -0.11 -0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 10 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 11 1 -0.09 0.04 0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 12 1 -0.14 0.11 -0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 13 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 14 1 0.04 0.30 -0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 15 6 -0.05 0.02 0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 16 1 -0.20 0.00 0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 17 6 -0.05 -0.02 0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 18 1 -0.20 0.00 0.14 -0.26 0.06 0.19 0.14 0.22 0.04 19 8 -0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 20 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 21 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 22 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 23 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 16 17 18 A A A Frequencies -- 782.8980 811.9929 834.9241 Red. masses -- 1.2028 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7271 0.0033 19.2688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.10 0.04 0.02 -0.06 0.01 0.00 2 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 3 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 4 6 -0.03 0.00 0.03 0.10 0.04 -0.03 0.06 0.01 0.00 5 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 0.14 -0.04 -0.18 6 1 0.22 0.09 -0.21 -0.15 0.00 0.17 -0.14 -0.04 0.18 7 6 -0.03 0.03 0.02 -0.03 0.02 0.03 -0.02 0.01 0.06 8 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 -0.01 -0.05 9 1 0.15 0.12 0.15 0.06 0.03 0.11 0.07 -0.02 0.15 10 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 0.02 0.01 -0.06 11 1 0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 -0.02 0.05 12 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 -0.07 -0.02 -0.15 13 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 -0.17 -0.05 0.10 14 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 0.17 -0.05 -0.10 15 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 0.08 0.06 0.05 16 1 0.36 0.21 -0.32 0.18 0.05 -0.21 -0.36 -0.21 0.42 17 6 -0.01 0.02 0.00 0.08 -0.07 0.02 -0.08 0.06 -0.05 18 1 0.37 -0.21 -0.32 -0.18 0.05 0.21 0.36 -0.21 -0.42 19 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 -0.01 -0.01 20 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 -0.01 0.01 21 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 22 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 23 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 19 20 21 A A A Frequencies -- 840.1800 855.6480 875.8253 Red. masses -- 2.2467 1.4308 3.2615 Frc consts -- 0.9344 0.6172 1.4740 IR Inten -- 0.0201 0.2014 20.3595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.05 0.01 0.01 -0.04 -0.04 0.02 0.03 2 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 3 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 4 6 -0.05 -0.01 -0.05 0.02 -0.01 -0.04 0.04 0.02 -0.03 5 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 6 1 -0.03 0.02 -0.09 -0.26 0.01 0.14 -0.13 0.01 0.10 7 6 0.11 0.14 0.10 -0.05 0.06 0.08 -0.02 0.01 -0.01 8 1 -0.08 0.41 0.35 0.13 -0.18 -0.17 -0.01 0.04 -0.05 9 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 10 6 0.11 -0.14 0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 11 1 -0.08 -0.41 0.35 0.13 0.18 -0.17 0.01 0.04 0.05 12 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 13 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 14 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 15 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.17 0.08 16 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.35 0.38 -0.20 17 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 18 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 21 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 23 24 A A A Frequencies -- 924.8031 948.6798 961.8719 Red. masses -- 2.2214 3.1664 1.2944 Frc consts -- 1.1194 1.6790 0.7056 IR Inten -- 0.6119 48.4215 1.5857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 2 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 3 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 4 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 5 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 -0.25 0.10 0.20 6 1 0.22 -0.24 0.07 -0.22 0.03 0.11 -0.24 -0.10 0.19 7 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 8 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 9 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 10 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 11 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 12 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.02 13 1 -0.05 0.11 0.26 0.06 -0.02 -0.08 0.50 0.07 -0.15 14 1 0.05 0.11 -0.25 -0.05 -0.02 0.08 0.50 -0.07 -0.15 15 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 16 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 17 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 18 1 -0.01 0.10 0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 19 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 20 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 21 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 22 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 23 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 25 26 27 A A A Frequencies -- 962.4947 1007.0789 1012.0946 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9708 19.6793 7.3886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.12 0.00 -0.01 0.03 0.08 -0.06 0.05 2 6 0.01 0.10 -0.02 0.02 -0.03 -0.04 -0.05 0.09 0.04 3 6 -0.01 0.10 0.02 0.02 0.03 -0.04 0.05 0.09 -0.04 4 6 0.03 -0.04 -0.12 0.00 0.01 0.03 -0.08 -0.06 -0.05 5 1 0.51 -0.13 -0.33 0.09 -0.01 -0.04 -0.15 0.02 0.27 6 1 -0.51 -0.13 0.33 0.09 0.01 -0.04 0.15 0.02 -0.27 7 6 0.02 -0.04 -0.06 -0.01 0.02 0.01 -0.02 -0.03 -0.08 8 1 -0.02 -0.06 0.09 0.02 -0.04 0.00 -0.04 -0.01 -0.05 9 1 -0.06 -0.08 -0.12 0.04 0.12 0.00 -0.01 -0.05 -0.06 10 6 -0.02 -0.04 0.06 -0.01 -0.02 0.01 0.02 -0.03 0.08 11 1 0.02 -0.06 -0.09 0.02 0.04 0.00 0.04 -0.01 0.05 12 1 0.06 -0.07 0.12 0.04 -0.12 0.00 0.01 -0.05 0.06 13 1 0.13 0.11 0.01 -0.23 0.00 0.02 -0.49 0.00 0.33 14 1 -0.13 0.11 -0.01 -0.23 0.00 0.02 0.49 0.00 -0.34 15 6 0.01 -0.01 -0.01 0.21 0.06 0.18 0.02 0.02 -0.01 16 1 0.07 -0.04 -0.01 0.15 0.24 0.08 -0.08 -0.01 0.05 17 6 -0.01 -0.01 0.01 0.21 -0.06 0.18 -0.02 0.02 0.01 18 1 -0.07 -0.04 0.01 0.15 -0.24 0.08 0.08 -0.01 -0.05 19 8 0.00 0.02 0.00 -0.05 0.17 -0.02 -0.01 -0.01 0.00 20 8 0.00 0.02 0.00 -0.05 -0.16 -0.02 0.01 -0.01 0.00 21 6 0.00 -0.03 0.00 -0.27 0.00 -0.27 0.00 0.02 0.00 22 1 0.00 -0.06 0.00 -0.27 0.00 -0.26 0.00 0.02 0.00 23 1 0.00 -0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1022.2364 1053.6335 1071.1441 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1917 5.9461 96.9390 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 0.01 -0.03 0.00 2 6 -0.05 -0.13 0.02 -0.07 -0.04 0.05 -0.03 0.00 0.04 3 6 -0.05 0.13 0.02 0.07 -0.04 -0.05 -0.03 0.00 0.04 4 6 0.11 0.11 0.07 0.03 0.02 0.06 0.01 0.03 0.00 5 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 6 1 -0.03 0.07 0.21 0.00 0.01 0.08 -0.05 0.08 0.01 7 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 8 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 -0.03 0.10 -0.06 9 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 -0.12 0.05 10 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 11 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.06 12 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 0.12 0.05 13 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 14 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 0.14 -0.03 -0.08 15 6 -0.01 0.02 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 16 1 0.01 0.13 -0.09 0.06 0.00 0.03 0.29 -0.50 0.16 17 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 18 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 0.29 0.50 0.16 19 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.08 0.00 0.06 20 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.08 0.00 0.06 21 6 0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 -0.13 22 1 0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 -0.11 23 1 0.01 0.00 0.02 0.00 -0.05 0.00 -0.09 0.00 -0.11 31 32 33 A A A Frequencies -- 1095.3076 1111.4542 1158.1975 Red. masses -- 3.1550 1.7231 1.4831 Frc consts -- 2.2301 1.2541 1.1721 IR Inten -- 0.6398 0.6254 6.9887 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 2 6 0.02 0.01 -0.02 0.04 0.00 0.06 0.00 0.00 0.00 3 6 -0.02 0.01 0.02 0.04 0.00 0.06 0.00 0.00 0.00 4 6 -0.02 -0.01 -0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 5 1 -0.01 -0.01 0.02 0.13 0.47 0.10 0.01 0.02 0.01 6 1 0.01 -0.01 -0.02 0.13 -0.47 0.10 0.01 -0.02 0.01 7 6 -0.04 0.00 0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 8 1 0.01 -0.05 -0.09 -0.01 0.16 -0.12 0.01 -0.03 0.02 9 1 0.05 0.01 0.08 -0.03 0.24 -0.11 -0.01 0.03 -0.02 10 6 0.04 0.00 -0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 11 1 -0.01 -0.05 0.09 -0.01 -0.16 -0.12 0.01 0.03 0.02 12 1 -0.05 0.01 -0.08 -0.03 -0.24 -0.11 -0.01 -0.03 -0.02 13 1 0.04 0.03 -0.01 0.10 -0.03 0.31 -0.02 0.00 -0.02 14 1 -0.04 0.03 0.01 0.10 0.03 0.31 -0.02 0.00 -0.02 15 6 0.13 0.00 0.21 -0.01 -0.01 0.00 -0.02 0.01 -0.01 16 1 0.58 0.12 -0.04 0.03 -0.03 0.00 -0.02 0.01 -0.01 17 6 -0.13 0.00 -0.21 -0.01 0.01 0.00 -0.02 -0.01 -0.01 18 1 -0.58 0.12 0.04 0.03 0.03 0.00 -0.02 -0.01 -0.01 19 8 -0.10 -0.04 -0.10 0.01 0.00 0.00 -0.02 0.01 0.05 20 8 0.10 -0.04 0.10 0.01 0.00 0.00 -0.02 -0.01 0.05 21 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.12 0.00 -0.14 22 1 0.00 -0.16 0.00 -0.01 0.00 -0.01 0.27 0.00 0.65 23 1 0.00 -0.19 0.00 -0.01 0.00 -0.01 -0.61 0.00 -0.29 34 35 36 A A A Frequencies -- 1184.5435 1184.7840 1206.1949 Red. masses -- 1.1409 1.1724 1.8403 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0204 0.0018 208.2170 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.02 0.03 0.02 0.00 -0.01 0.00 2 6 -0.02 0.00 -0.01 -0.04 -0.04 -0.05 -0.01 -0.01 0.00 3 6 -0.02 0.00 -0.01 0.04 -0.04 0.05 -0.01 0.01 0.00 4 6 0.01 -0.02 0.01 -0.02 0.03 -0.02 0.00 0.01 0.00 5 1 0.17 0.38 0.15 0.16 0.36 0.15 -0.10 -0.23 -0.09 6 1 0.17 -0.38 0.15 -0.16 0.36 -0.15 -0.10 0.23 -0.09 7 6 0.01 -0.02 0.00 0.01 -0.01 0.01 0.02 0.00 0.01 8 1 0.06 -0.28 0.19 0.01 -0.06 0.04 0.02 -0.01 0.02 9 1 -0.02 0.03 -0.05 0.01 -0.10 0.05 -0.07 0.27 -0.20 10 6 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 11 1 0.06 0.28 0.19 -0.01 -0.06 -0.04 0.02 0.01 0.02 12 1 -0.02 -0.03 -0.05 -0.01 -0.10 -0.05 -0.07 -0.27 -0.20 13 1 -0.18 0.02 -0.37 0.29 -0.05 0.46 0.10 0.00 0.18 14 1 -0.18 -0.02 -0.37 -0.29 -0.05 -0.46 0.10 0.00 0.18 15 6 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 16 1 0.00 0.03 -0.05 0.00 0.00 0.01 -0.31 0.31 -0.18 17 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 18 1 0.00 -0.03 -0.05 0.00 0.00 -0.01 -0.31 -0.31 -0.18 19 8 0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 0.08 20 8 0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 0.08 21 6 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 -0.06 22 1 -0.04 0.00 -0.06 0.00 0.02 0.00 -0.09 0.00 -0.09 23 1 0.05 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 -0.03 37 38 39 A A A Frequencies -- 1208.1339 1236.3044 1298.8964 Red. masses -- 1.0528 1.1806 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0166 22.3015 3.1959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.04 -0.01 0.02 -0.02 0.00 0.01 3 6 0.00 0.00 0.00 -0.04 0.01 0.02 0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.00 -0.05 -0.14 -0.05 0.02 0.02 0.00 6 1 0.00 -0.01 0.00 -0.05 0.14 -0.05 -0.02 0.02 0.00 7 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 0.02 8 1 0.00 -0.01 0.00 0.06 -0.22 0.21 0.07 -0.40 0.14 9 1 0.00 0.01 0.00 -0.10 0.41 -0.33 -0.04 0.51 -0.21 10 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 -0.02 11 1 0.00 -0.01 0.00 0.06 0.22 0.21 -0.07 -0.40 -0.14 12 1 0.00 0.01 0.00 -0.10 -0.41 -0.33 0.04 0.51 0.21 13 1 -0.01 0.00 -0.01 0.10 0.02 0.03 0.01 -0.01 0.04 14 1 0.01 0.00 0.01 0.10 -0.02 0.03 -0.01 -0.01 -0.04 15 6 0.00 0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 16 1 0.02 -0.03 0.02 0.21 -0.15 0.07 0.03 -0.05 0.02 17 6 0.00 0.00 -0.01 0.01 0.01 0.03 0.01 0.01 0.01 18 1 -0.02 -0.03 -0.02 0.21 0.15 0.07 -0.03 -0.05 -0.02 19 8 -0.02 0.01 0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 20 8 0.02 0.01 -0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 23 1 0.00 -0.70 0.00 0.02 0.00 0.02 0.00 0.03 0.00 40 41 42 A A A Frequencies -- 1307.2838 1318.7118 1371.3559 Red. masses -- 1.2656 1.9468 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0248 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 -0.02 -0.04 -0.02 2 6 0.00 0.00 0.00 0.05 -0.02 0.10 -0.02 -0.01 -0.03 3 6 0.00 0.00 0.00 0.05 0.02 0.10 0.02 -0.01 0.03 4 6 0.00 0.00 0.00 -0.05 0.05 -0.05 0.02 -0.04 0.02 5 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 0.11 0.24 0.09 6 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 -0.11 0.24 -0.09 7 6 0.00 0.00 0.01 -0.01 0.12 -0.08 -0.02 0.08 -0.06 8 1 0.01 -0.04 0.01 0.09 -0.42 0.34 0.06 -0.36 0.27 9 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 0.08 -0.24 0.18 10 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 0.02 0.08 0.06 11 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 -0.06 -0.36 -0.27 12 1 0.01 0.05 0.03 0.07 0.23 0.17 -0.08 -0.24 -0.18 13 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.17 -0.01 -0.28 14 1 0.00 0.00 0.00 -0.02 -0.02 0.02 0.17 -0.01 0.28 15 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 16 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 17 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 18 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 19 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 -0.03 0.00 23 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 43 44 45 A A A Frequencies -- 1403.4386 1453.8210 1464.5510 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7746 81.0478 4.2217 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 2 6 0.04 -0.04 0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 3 6 -0.04 -0.04 -0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 4 6 -0.01 0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 5 1 -0.20 -0.39 -0.16 -0.05 -0.07 0.00 0.00 -0.01 -0.01 6 1 0.20 -0.39 0.16 -0.05 0.07 0.00 0.00 -0.01 0.01 7 6 -0.03 0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 8 1 0.01 -0.24 0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 9 1 0.07 -0.16 0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 10 6 0.03 0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 11 1 -0.01 -0.24 -0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 12 1 -0.07 -0.16 -0.11 0.02 0.24 0.17 0.02 -0.02 0.01 13 1 0.21 -0.05 0.30 0.04 0.03 0.27 0.01 0.00 0.00 14 1 -0.21 -0.05 -0.30 0.04 -0.03 0.27 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 -0.07 0.21 -0.01 0.04 -0.03 0.03 16 1 -0.01 0.00 0.01 0.39 -0.15 0.17 -0.10 0.14 -0.05 17 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 18 1 0.01 0.00 -0.01 0.39 0.15 0.17 0.10 0.14 0.05 19 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 20 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 21 6 0.00 0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 22 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 23 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.70 0.00 46 47 48 A A A Frequencies -- 1482.8112 1521.1474 1540.2829 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8111 IR Inten -- 17.0262 1.3330 6.2107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 -0.03 -0.02 -0.01 -0.02 -0.02 -0.06 -0.02 2 6 0.09 0.00 0.12 0.01 0.01 0.01 0.02 0.02 0.02 3 6 0.09 0.00 0.12 -0.01 0.01 -0.01 0.02 -0.02 0.02 4 6 -0.02 -0.11 -0.03 0.02 -0.01 0.02 -0.02 0.06 -0.02 5 1 -0.20 -0.23 -0.18 0.02 0.06 0.01 0.03 0.05 0.02 6 1 -0.20 0.23 -0.18 -0.02 0.06 -0.01 0.03 -0.05 0.02 7 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 -0.01 -0.04 -0.05 8 1 -0.01 0.09 -0.17 -0.23 0.26 0.37 -0.23 0.26 0.34 9 1 -0.06 0.05 -0.10 0.36 0.25 0.21 0.35 0.26 0.18 10 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 -0.01 0.04 -0.05 11 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 -0.23 -0.26 0.34 12 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 0.35 -0.26 0.18 13 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 -0.02 -0.03 14 1 -0.30 0.00 -0.41 -0.02 0.01 -0.02 0.00 0.02 -0.03 15 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 16 1 0.11 -0.04 0.06 -0.01 0.01 0.00 0.06 -0.03 0.05 17 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 18 1 0.11 0.04 0.06 0.01 0.01 0.00 0.06 0.03 0.05 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 21 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.03 0.00 -0.01 0.00 -0.08 23 1 0.01 0.00 0.00 0.00 0.02 0.00 -0.09 0.00 -0.02 49 50 51 A A A Frequencies -- 1559.5855 1583.0466 1601.7122 Red. masses -- 2.9908 1.0960 3.6475 Frc consts -- 4.2860 1.6183 5.5133 IR Inten -- 8.0769 7.1228 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.22 0.05 0.00 0.00 0.00 0.16 0.12 0.16 2 6 -0.05 -0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 3 6 -0.05 0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 0.17 4 6 0.07 -0.22 0.05 0.00 0.00 0.00 -0.16 0.12 -0.16 5 1 -0.15 -0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 -0.04 6 1 -0.15 0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 0.04 7 6 -0.01 0.01 -0.03 0.00 0.01 0.00 0.02 0.00 0.03 8 1 -0.14 0.07 0.37 0.03 -0.04 -0.03 -0.04 0.01 0.23 9 1 0.28 0.09 0.22 -0.04 -0.03 -0.03 0.11 0.07 0.09 10 6 -0.01 -0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 11 1 -0.14 -0.07 0.37 0.03 0.04 -0.03 0.04 0.01 -0.23 12 1 0.28 -0.08 0.22 -0.04 0.03 -0.03 -0.11 0.06 -0.09 13 1 -0.06 0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 14 1 -0.06 -0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 0.25 15 6 0.00 -0.13 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 16 1 -0.09 0.06 -0.14 0.00 0.00 -0.01 -0.02 0.00 0.01 17 6 0.00 0.13 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 18 1 -0.09 -0.06 -0.14 0.00 0.00 -0.01 0.02 0.00 -0.01 19 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 21 6 0.01 0.00 0.01 0.06 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 -0.04 -0.09 0.00 -0.68 0.00 0.00 0.00 23 1 -0.03 0.00 0.00 -0.70 0.00 -0.12 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4176 3020.9052 3036.3404 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6744 5.8096 IR Inten -- 20.5769 106.6174 72.4744 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 8 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 9 1 -0.46 0.22 0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 10 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 11 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 12 1 0.46 0.22 -0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 14 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 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 0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.52 0.00 -0.11 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 55 56 57 A A A Frequencies -- 3061.2219 3069.1122 3087.3800 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.5393 7.6583 35.9170 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 8 1 -0.06 -0.02 -0.02 0.62 0.25 0.18 0.60 0.24 0.18 9 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 10 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 11 1 -0.06 0.02 -0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 12 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 13 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 14 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.84 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 0.01 23 1 -0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 0.09 58 59 60 A A A Frequencies -- 3153.4892 3159.2505 3171.8837 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9197 5.7973 49.5596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.03 2 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 3 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 4 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.03 5 1 0.25 -0.25 0.35 -0.15 0.15 -0.21 -0.25 0.25 -0.36 6 1 -0.25 -0.25 -0.35 -0.15 -0.15 -0.21 0.25 0.25 0.36 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 9 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 12 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 13 1 -0.05 0.50 0.04 -0.07 0.63 0.06 -0.05 0.49 0.04 14 1 0.05 0.50 -0.04 -0.07 -0.63 0.06 0.05 0.49 -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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8077 3290.9072 3307.6457 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7684 0.0857 1.5879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 -0.01 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 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 16 1 0.00 0.00 0.00 0.18 0.43 0.53 0.18 0.43 0.53 17 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 18 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.861901782.017591902.34563 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 0.00003 Z -0.01599 -0.00003 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): 1.91006 1.01275 0.94869 1 imaginary frequencies ignored. Zero-point vibrational energy 509190.1 (Joules/Mol) 121.69935 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.76 177.49 194.44 249.00 287.90 (Kelvin) 351.43 400.52 531.86 730.64 776.19 853.07 856.99 1017.78 1072.97 1126.41 1168.28 1201.27 1208.83 1231.09 1260.12 1330.58 1364.94 1383.92 1384.81 1448.96 1456.18 1470.77 1515.94 1541.14 1575.90 1599.13 1666.39 1704.29 1704.64 1735.44 1738.23 1778.76 1868.82 1880.89 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.59 2216.12 2243.89 2277.65 2304.50 4341.39 4346.40 4368.61 4404.41 4415.76 4442.05 4537.16 4545.45 4563.63 4583.66 4734.88 4758.96 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= 0.159506 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= -500.329163 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.076 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 23.558 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.047 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 0.429078D-73 -73.367464 -168.934829 Total V=0 0.689716D+16 15.838670 36.469886 Vib (Bot) 0.908501D-87 -87.041675 -200.420862 Vib (Bot) 1 0.208350D+01 0.318794 0.734050 Vib (Bot) 2 0.165530D+01 0.218876 0.503980 Vib (Bot) 3 0.150653D+01 0.177979 0.409811 Vib (Bot) 4 0.116328D+01 0.065685 0.151245 Vib (Bot) 5 0.996424D+00 -0.001556 -0.003583 Vib (Bot) 6 0.801193D+00 -0.096263 -0.221653 Vib (Bot) 7 0.691256D+00 -0.160361 -0.369245 Vib (Bot) 8 0.492613D+00 -0.307494 -0.708032 Vib (Bot) 9 0.321389D+00 -0.492969 -1.135104 Vib (Bot) 10 0.293827D+00 -0.531909 -1.224765 Vib (Bot) 11 0.253674D+00 -0.595724 -1.371705 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.146036D+03 2.164460 4.983852 Vib (V=0) 1 0.264266D+01 0.422041 0.971785 Vib (V=0) 2 0.222916D+01 0.348142 0.801626 Vib (V=0) 3 0.208734D+01 0.319593 0.735890 Vib (V=0) 4 0.176619D+01 0.247036 0.568822 Vib (V=0) 5 0.161484D+01 0.208129 0.479234 Vib (V=0) 6 0.144441D+01 0.159691 0.367701 Vib (V=0) 7 0.135313D+01 0.131340 0.302422 Vib (V=0) 8 0.120190D+01 0.079869 0.183906 Vib (V=0) 9 0.109438D+01 0.039169 0.090190 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058900 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 0.640665D+06 5.806631 13.370263 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004002 0.000001911 0.000005198 2 6 -0.000003169 -0.000003954 -0.000001567 3 6 0.000004929 -0.000000539 0.000001109 4 6 -0.000004232 0.000000503 -0.000001925 5 1 0.000000750 -0.000000055 -0.000000672 6 1 0.000000522 0.000000316 -0.000000235 7 6 0.000000437 0.000001181 -0.000001482 8 1 0.000000118 0.000000794 0.000002697 9 1 -0.000001447 0.000000503 -0.000000336 10 6 -0.000000465 0.000000020 0.000004023 11 1 -0.000000941 -0.000000944 -0.000002372 12 1 0.000001504 -0.000000267 0.000001331 13 1 -0.000001499 -0.000000177 -0.000001255 14 1 0.000001470 -0.000000335 -0.000001600 15 6 -0.000008956 -0.000002863 0.000000821 16 1 -0.000000562 -0.000000750 -0.000000768 17 6 0.000002626 0.000001272 -0.000002373 18 1 -0.000001475 -0.000000748 0.000000965 19 8 0.000001968 -0.000002814 -0.000002516 20 8 0.000000795 0.000004302 0.000001875 21 6 0.000003549 0.000001494 0.000000618 22 1 -0.000000327 0.000000599 -0.000000179 23 1 0.000000404 0.000000551 -0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008956 RMS 0.000002226 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004820 RMS 0.000000917 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 --- 0.01688 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 --- 0.18369 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30786 0.32287 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38194 0.38371 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R10 R6 D77 D79 D82 1 -0.56541 -0.56534 0.16959 -0.16958 -0.14496 D86 D75 D73 R20 D29 1 0.14494 0.11839 -0.11836 0.11436 0.11054 Angle between quadratic step and forces= 74.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009418 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R5 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R6 4.37609 0.00000 0.00000 -0.00018 -0.00018 4.37590 R7 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R8 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 4.37568 0.00000 0.00000 0.00021 0.00021 4.37589 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 4.44075 0.00000 0.00000 0.00041 0.00041 4.44116 R16 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R17 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R18 4.44124 0.00000 0.00000 -0.00008 -0.00008 4.44116 R19 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R20 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R21 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R22 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R23 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R24 2.69178 0.00000 0.00000 0.00002 0.00002 2.69179 R25 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R26 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R27 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A1 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A2 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A3 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A4 2.09881 0.00000 0.00000 -0.00003 -0.00003 2.09878 A5 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A6 1.72733 0.00000 0.00000 0.00001 0.00001 1.72733 A7 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A8 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A9 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73924 A10 2.09873 0.00000 0.00000 0.00004 0.00004 2.09878 A11 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A12 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A13 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A14 1.63586 0.00000 0.00000 -0.00007 -0.00007 1.63579 A15 1.73920 0.00000 0.00000 0.00003 0.00003 1.73924 A16 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A17 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A18 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A19 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A20 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A21 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A22 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A23 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A24 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A25 2.15582 0.00000 0.00000 -0.00014 -0.00014 2.15568 A26 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A27 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91100 A28 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A29 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A30 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A31 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A32 2.15557 0.00000 0.00000 0.00011 0.00011 2.15568 A33 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A34 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A35 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A36 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A37 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A38 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A39 1.86427 0.00000 0.00000 0.00002 0.00002 1.86429 A40 1.54415 0.00000 0.00000 -0.00002 -0.00002 1.54413 A41 1.86557 0.00000 0.00000 0.00001 0.00001 1.86557 A42 2.21855 0.00000 0.00000 -0.00001 -0.00001 2.21853 A43 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A44 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A45 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A46 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A50 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A51 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A52 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A53 1.05556 0.00000 0.00000 -0.00003 -0.00003 1.05553 A54 1.82386 0.00000 0.00000 0.00012 0.00012 1.82398 A55 1.82402 0.00000 0.00000 -0.00004 -0.00004 1.82398 D1 -0.60087 0.00000 0.00000 -0.00005 -0.00005 -0.60092 D2 2.99630 0.00000 0.00000 -0.00001 -0.00001 2.99629 D3 1.13874 0.00000 0.00000 0.00009 0.00009 1.13883 D4 2.78350 0.00000 0.00000 0.00000 0.00000 2.78350 D5 0.09749 0.00000 0.00000 0.00005 0.00005 0.09753 D6 -1.76007 0.00000 0.00000 0.00014 0.00014 -1.75993 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 -2.90004 0.00000 0.00000 0.00002 0.00002 -2.90002 D9 2.90010 0.00000 0.00000 -0.00007 -0.00007 2.90002 D10 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D11 2.74979 0.00000 0.00000 0.00024 0.00024 2.75003 D12 -1.53622 0.00000 0.00000 0.00025 0.00025 -1.53598 D13 0.56899 0.00000 0.00000 0.00021 0.00021 0.56920 D14 -0.83138 0.00000 0.00000 0.00020 0.00020 -0.83118 D15 1.16580 0.00000 0.00000 0.00020 0.00020 1.16600 D16 -3.01217 0.00000 0.00000 0.00017 0.00017 -3.01200 D17 0.95847 0.00000 0.00000 0.00017 0.00017 0.95864 D18 2.95564 0.00000 0.00000 0.00017 0.00017 2.95581 D19 -1.22233 0.00000 0.00000 0.00014 0.00014 -1.22219 D20 -0.98647 0.00000 0.00000 -0.00005 -0.00005 -0.98652 D21 1.25628 0.00000 0.00000 -0.00006 -0.00006 1.25622 D22 -3.02073 0.00000 0.00000 -0.00007 -0.00007 -3.02080 D23 1.13279 0.00000 0.00000 -0.00005 -0.00005 1.13274 D24 -2.90764 0.00000 0.00000 -0.00007 -0.00007 -2.90771 D25 -0.90146 0.00000 0.00000 -0.00008 -0.00008 -0.90154 D26 -3.11373 0.00000 0.00000 -0.00003 -0.00003 -3.11376 D27 -0.87098 0.00000 0.00000 -0.00005 -0.00005 -0.87102 D28 1.13520 0.00000 0.00000 -0.00006 -0.00006 1.13514 D29 0.60098 0.00000 0.00000 -0.00005 -0.00005 0.60093 D30 -2.78341 0.00000 0.00000 -0.00009 -0.00009 -2.78350 D31 -2.99635 0.00000 0.00000 0.00005 0.00005 -2.99630 D32 -0.09755 0.00000 0.00000 0.00002 0.00002 -0.09754 D33 -1.13888 0.00000 0.00000 0.00005 0.00005 -1.13883 D34 1.75991 0.00000 0.00000 0.00002 0.00002 1.75993 D35 -0.56943 0.00000 0.00000 0.00022 0.00022 -0.56921 D36 -2.75027 0.00000 0.00000 0.00023 0.00023 -2.75004 D37 1.53573 0.00000 0.00000 0.00024 0.00024 1.53597 D38 3.01188 0.00000 0.00000 0.00012 0.00012 3.01200 D39 0.83103 0.00000 0.00000 0.00014 0.00014 0.83118 D40 -1.16615 0.00000 0.00000 0.00015 0.00015 -1.16600 D41 1.22207 0.00000 0.00000 0.00012 0.00012 1.22219 D42 -0.95878 0.00000 0.00000 0.00014 0.00014 -0.95864 D43 -2.95596 0.00000 0.00000 0.00014 0.00014 -2.95582 D44 -1.25619 0.00000 0.00000 -0.00002 -0.00002 -1.25621 D45 0.98654 0.00000 0.00000 -0.00002 -0.00002 0.98652 D46 3.02082 0.00000 0.00000 -0.00001 -0.00001 3.02080 D47 2.90775 0.00000 0.00000 -0.00004 -0.00004 2.90771 D48 -1.13270 0.00000 0.00000 -0.00004 -0.00004 -1.13274 D49 0.90158 0.00000 0.00000 -0.00003 -0.00003 0.90154 D50 0.87107 0.00000 0.00000 -0.00005 -0.00005 0.87103 D51 3.11380 0.00000 0.00000 -0.00005 -0.00005 3.11376 D52 -1.13510 0.00000 0.00000 -0.00004 -0.00004 -1.13514 D53 -1.77152 0.00000 0.00000 0.00028 0.00028 -1.77124 D54 2.49193 0.00000 0.00000 0.00030 0.00030 2.49223 D55 0.42000 0.00000 0.00000 0.00031 0.00031 0.42031 D56 0.00028 0.00000 0.00000 -0.00027 -0.00027 0.00000 D57 2.16032 0.00000 0.00000 -0.00032 -0.00032 2.16000 D58 -2.08886 0.00000 0.00000 -0.00032 -0.00032 -2.08918 D59 -2.15966 0.00000 0.00000 -0.00033 -0.00033 -2.15999 D60 0.00038 0.00000 0.00000 -0.00037 -0.00037 0.00000 D61 2.03439 0.00000 0.00000 -0.00037 -0.00037 2.03402 D62 2.08951 0.00000 0.00000 -0.00033 -0.00033 2.08919 D63 -2.03363 0.00000 0.00000 -0.00037 -0.00037 -2.03401 D64 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D65 -0.45425 0.00000 0.00000 -0.00017 -0.00017 -0.45443 D66 1.26806 0.00000 0.00000 -0.00029 -0.00029 1.26777 D67 1.77110 0.00000 0.00000 0.00013 0.00013 1.77124 D68 -0.42049 0.00000 0.00000 0.00017 0.00017 -0.42032 D69 -2.49239 0.00000 0.00000 0.00016 0.00016 -2.49224 D70 0.45446 0.00000 0.00000 -0.00003 -0.00003 0.45443 D71 -1.26758 0.00000 0.00000 -0.00018 -0.00018 -1.26777 D72 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D73 -1.76581 0.00000 0.00000 0.00003 0.00003 -1.76578 D74 2.00971 0.00000 0.00000 0.00004 0.00004 2.00976 D75 1.76585 0.00000 0.00000 -0.00006 -0.00006 1.76579 D76 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D77 -2.50761 0.00000 0.00000 -0.00004 -0.00004 -2.50764 D78 -2.00972 0.00000 0.00000 -0.00003 -0.00003 -2.00976 D79 2.50767 0.00000 0.00000 -0.00002 -0.00002 2.50765 D80 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D81 -1.91004 0.00000 0.00000 0.00003 0.00003 -1.91001 D82 2.69573 0.00000 0.00000 0.00006 0.00006 2.69579 D83 0.09890 0.00000 0.00000 0.00003 0.00003 0.09893 D84 1.90999 0.00000 0.00000 0.00001 0.00001 1.91001 D85 -0.09891 0.00000 0.00000 -0.00002 -0.00002 -0.09892 D86 -2.69580 0.00000 0.00000 0.00000 0.00000 -2.69580 D87 -0.15835 0.00000 0.00000 -0.00004 -0.00004 -0.15839 D88 -2.24087 0.00000 0.00000 -0.00004 -0.00004 -2.24092 D89 1.92725 0.00000 0.00000 -0.00005 -0.00005 1.92720 D90 0.15835 0.00000 0.00000 0.00003 0.00003 0.15839 D91 2.24088 0.00000 0.00000 0.00004 0.00004 2.24092 D92 -1.92724 0.00000 0.00000 0.00004 0.00004 -1.92720 D93 -1.57647 0.00000 0.00000 0.00001 0.00001 -1.57646 D94 -0.48231 0.00000 0.00000 -0.00001 -0.00001 -0.48232 D95 0.48231 0.00000 0.00000 0.00001 0.00001 0.48232 D96 1.57647 0.00000 0.00000 -0.00001 -0.00001 1.57646 D97 2.59451 0.00000 0.00000 0.00002 0.00002 2.59452 D98 -2.59451 0.00000 0.00000 -0.00001 -0.00001 -2.59452 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000521 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-2.587514D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5151 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,17) 2.3157 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5151 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,15) 2.3155 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0955 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5582 -DE/DX = 0.0 ! ! R15 R(8,23) 2.3499 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0955 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0989 -DE/DX = 0.0 ! ! R18 R(11,23) 2.3502 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0773 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3892 -DE/DX = 0.0 ! ! R21 R(15,19) 1.3929 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0773 -DE/DX = 0.0 ! ! R23 R(17,20) 1.3929 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4544 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2855 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7792 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.2529 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.2216 -DE/DX = 0.0 ! ! A6 A(1,2,17) 98.9687 -DE/DX = 0.0 ! ! A7 A(7,2,14) 115.5329 -DE/DX = 0.0 ! ! A8 A(7,2,17) 93.7164 -DE/DX = 0.0 ! ! A9 A(14,2,17) 99.6559 -DE/DX = 0.0 ! ! A10 A(4,3,10) 120.2485 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.2228 -DE/DX = 0.0 ! ! A12 A(4,3,15) 98.9722 -DE/DX = 0.0 ! ! A13 A(10,3,13) 115.5325 -DE/DX = 0.0 ! ! A14 A(10,3,15) 93.7276 -DE/DX = 0.0 ! ! A15 A(13,3,15) 99.6491 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4535 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7791 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2863 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.4899 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.6879 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.7299 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.6688 -DE/DX = 0.0 ! ! A23 A(8,7,10) 111.6655 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.2795 -DE/DX = 0.0 ! ! A25 A(7,8,23) 123.5195 -DE/DX = 0.0 ! ! A26 A(3,10,7) 112.7312 -DE/DX = 0.0 ! ! A27 A(3,10,11) 109.4941 -DE/DX = 0.0 ! ! A28 A(3,10,12) 107.6832 -DE/DX = 0.0 ! ! A29 A(7,10,11) 111.6644 -DE/DX = 0.0 ! ! A30 A(7,10,12) 109.2788 -DE/DX = 0.0 ! ! A31 A(11,10,12) 105.6695 -DE/DX = 0.0 ! ! A32 A(10,11,23) 123.5049 -DE/DX = 0.0 ! ! A33 A(3,15,16) 88.4756 -DE/DX = 0.0 ! ! A34 A(3,15,17) 106.8175 -DE/DX = 0.0 ! ! A35 A(3,15,19) 106.8861 -DE/DX = 0.0 ! ! A36 A(16,15,17) 127.1113 -DE/DX = 0.0 ! ! A37 A(16,15,19) 114.2774 -DE/DX = 0.0 ! ! A38 A(17,15,19) 108.993 -DE/DX = 0.0 ! ! A39 A(2,17,15) 106.8151 -DE/DX = 0.0 ! ! A40 A(2,17,18) 88.4733 -DE/DX = 0.0 ! ! A41 A(2,17,20) 106.889 -DE/DX = 0.0 ! ! A42 A(15,17,18) 127.1134 -DE/DX = 0.0 ! ! A43 A(15,17,20) 108.9919 -DE/DX = 0.0 ! ! A44 A(18,17,20) 114.2779 -DE/DX = 0.0 ! ! A45 A(15,19,21) 106.8821 -DE/DX = 0.0 ! ! A46 A(17,20,21) 106.8825 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3905 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.7874 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.8869 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7872 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.887 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0604 -DE/DX = 0.0 ! ! A53 A(8,23,11) 60.4794 -DE/DX = 0.0 ! ! A54 A(8,23,21) 104.4996 -DE/DX = 0.0 ! ! A55 A(11,23,21) 104.5089 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -34.4274 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 171.6755 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 65.2451 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 159.4828 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 5.5857 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -100.8447 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0011 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -166.1601 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 166.1632 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0021 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 157.5512 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -88.0191 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 32.6007 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -47.6344 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 66.7953 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -172.5849 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 54.9163 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 169.346 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -70.0342 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -56.5205 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 71.9795 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) -173.075 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 64.9044 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -166.5956 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) -51.6501 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.4035 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) -49.9034 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) 65.0421 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 34.4337 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -159.4776 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -171.6781 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -5.5894 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -65.2532 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 100.8355 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -32.6258 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -157.579 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 87.9909 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 172.5679 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 47.6147 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -66.8155 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 70.0193 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -54.9339 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -169.3641 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -71.9746 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 56.5246 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) 173.08 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 166.6019 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -64.899 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) 51.6565 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) 49.9087 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.4079 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) -65.0367 -DE/DX = 0.0 ! ! D53 D(2,7,8,23) -101.5006 -DE/DX = 0.0 ! ! D54 D(9,7,8,23) 142.7769 -DE/DX = 0.0 ! ! D55 D(10,7,8,23) 24.0643 -DE/DX = 0.0 ! ! D56 D(2,7,10,3) 0.0159 -DE/DX = 0.0 ! ! D57 D(2,7,10,11) 123.777 -DE/DX = 0.0 ! ! D58 D(2,7,10,12) -119.6828 -DE/DX = 0.0 ! ! D59 D(8,7,10,3) -123.7394 -DE/DX = 0.0 ! ! D60 D(8,7,10,11) 0.0217 -DE/DX = 0.0 ! ! D61 D(8,7,10,12) 116.5618 -DE/DX = 0.0 ! ! D62 D(9,7,10,3) 119.7202 -DE/DX = 0.0 ! ! D63 D(9,7,10,11) -116.5187 -DE/DX = 0.0 ! ! D64 D(9,7,10,12) 0.0215 -DE/DX = 0.0 ! ! D65 D(7,8,23,11) -26.0268 -DE/DX = 0.0 ! ! D66 D(7,8,23,21) 72.6546 -DE/DX = 0.0 ! ! D67 D(3,10,11,23) 101.4768 -DE/DX = 0.0 ! ! D68 D(7,10,11,23) -24.0921 -DE/DX = 0.0 ! ! D69 D(12,10,11,23) -142.8037 -DE/DX = 0.0 ! ! D70 D(10,11,23,8) 26.0385 -DE/DX = 0.0 ! ! D71 D(10,11,23,21) -72.6273 -DE/DX = 0.0 ! ! D72 D(3,15,17,2) -0.0012 -DE/DX = 0.0 ! ! D73 D(3,15,17,18) -101.1737 -DE/DX = 0.0 ! ! D74 D(3,15,17,20) 115.148 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) 101.1755 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 0.003 -DE/DX = 0.0 ! ! D77 D(16,15,17,20) -143.6753 -DE/DX = 0.0 ! ! D78 D(19,15,17,2) -115.1487 -DE/DX = 0.0 ! ! D79 D(19,15,17,18) 143.6787 -DE/DX = 0.0 ! ! D80 D(19,15,17,20) 0.0005 -DE/DX = 0.0 ! ! D81 D(3,15,19,21) -109.437 -DE/DX = 0.0 ! ! D82 D(16,15,19,21) 154.4541 -DE/DX = 0.0 ! ! D83 D(17,15,19,21) 5.6663 -DE/DX = 0.0 ! ! D84 D(2,17,20,21) 109.4344 -DE/DX = 0.0 ! ! D85 D(15,17,20,21) -5.667 -DE/DX = 0.0 ! ! D86 D(18,17,20,21) -154.4577 -DE/DX = 0.0 ! ! D87 D(15,19,21,20) -9.0727 -DE/DX = 0.0 ! ! D88 D(15,19,21,22) -128.3925 -DE/DX = 0.0 ! ! D89 D(15,19,21,23) 110.4231 -DE/DX = 0.0 ! ! D90 D(17,20,21,19) 9.0731 -DE/DX = 0.0 ! ! D91 D(17,20,21,22) 128.393 -DE/DX = 0.0 ! ! D92 D(17,20,21,23) -110.4227 -DE/DX = 0.0 ! ! D93 D(19,21,23,8) -90.3253 -DE/DX = 0.0 ! ! D94 D(19,21,23,11) -27.6342 -DE/DX = 0.0 ! ! D95 D(20,21,23,8) 27.6341 -DE/DX = 0.0 ! ! D96 D(20,21,23,11) 90.3251 -DE/DX = 0.0 ! ! D97 D(22,21,23,8) 148.6543 -DE/DX = 0.0 ! ! D98 D(22,21,23,11) -148.6547 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RB3LYP|6-31G(d)|C9H12O2|MG5715|23- Jan-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-2.1183760682,0.7042367001,-0.6 568343513|C,-1.1760473562,1.3646096769,0.1168586697|C,-1.1761202977,-1 .3644463232,0.1159372013|C,-2.1184083068,-0.7035178334,-0.6573207399|H ,-2.6839606957,1.2450238313,-1.4131791206|H,-2.6839912215,-1.243755160 4,-1.4140604295|C,-0.7291833809,0.7787225146,1.44073041|H,0.2538693447 ,1.1829454115,1.706120527|H,-1.4183635045,1.1414323906,2.2159871327|C, -0.7294372813,-0.7794552024,1.4402696421|H,0.253393257,-1.1841370146,1 .7057946943|H,-1.4190299825,-1.1423872025,2.2150575453|H,-1.0738765721 ,-2.4445888844,0.0215370118|H,-1.0737572268,2.4448084114,0.0231444554| 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0000055,0.00000136|||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 10 minutes 23.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 21:59:24 2018.