Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3604. 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 18-Jan-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures L ab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\exo ts b3lyp 631g d opti mised and jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connectivity gfpr int integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 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=101,11=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=101,11=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 -2.02415 -0.70127 -0.70327 H -2.6194 -1.24494 -1.43 C -1.09571 -1.35479 0.09955 H -0.9367 -2.42852 0.00514 C -2.02283 0.70499 -0.70162 H -2.61723 1.25155 -1.42683 C -1.09255 1.35486 0.10241 H -0.9327 2.42881 0.01106 C -0.70237 0.76864 1.43533 H -1.42086 1.14021 2.19564 H 0.2893 1.15722 1.74281 C -0.70379 -0.77234 1.43351 H 0.28733 -1.1635 1.73959 H -1.42263 -1.14429 2.19332 O 1.69692 -1.16527 -0.20027 C 2.36115 -0.00115 0.3593 H 2.2177 -0.00249 1.44746 H 3.40325 -0.00115 0.01284 O 1.69786 1.16478 -0.19742 C 0.62825 -0.69931 -0.99735 H 0.36719 -1.41462 -1.75386 C 0.62829 0.70156 -0.99531 H 0.36886 1.41854 -1.75096 Add virtual bond connecting atoms H17 and H11 Dist= 4.29D+00. Add virtual bond connecting atoms H17 and H13 Dist= 4.29D+00. Add virtual bond connecting atoms C20 and C3 Dist= 4.06D+00. Add virtual bond connecting atoms C22 and C7 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0854 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3905 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4063 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0895 calculate D2E/DX2 analytically ! ! R5 R(3,12) 1.5074 calculate D2E/DX2 analytically ! ! R6 R(3,20) 2.1459 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0853 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3908 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5075 calculate D2E/DX2 analytically ! ! R11 R(7,22) 2.1431 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1101 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.2695 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1086 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1101 calculate D2E/DX2 analytically ! ! R18 R(13,17) 2.2715 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4524 calculate D2E/DX2 analytically ! ! R20 R(15,20) 1.4123 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0976 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0982 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.4523 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.4125 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0734 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.4009 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.0735 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.1537 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1459 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 117.9478 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.702 calculate D2E/DX2 analytically ! ! A5 A(1,3,12) 120.1929 calculate D2E/DX2 analytically ! ! A6 A(1,3,20) 95.6083 calculate D2E/DX2 analytically ! ! A7 A(4,3,12) 114.8041 calculate D2E/DX2 analytically ! ! A8 A(4,3,20) 98.0181 calculate D2E/DX2 analytically ! ! A9 A(12,3,20) 97.2061 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 120.1515 calculate D2E/DX2 analytically ! ! A11 A(1,5,7) 117.9423 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 121.1519 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 120.6786 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 120.1711 calculate D2E/DX2 analytically ! ! A15 A(5,7,22) 95.6551 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 114.7989 calculate D2E/DX2 analytically ! ! A17 A(8,7,22) 98.0314 calculate D2E/DX2 analytically ! ! A18 A(9,7,22) 97.2685 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.9331 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.9049 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.8047 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.7634 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.5682 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.5894 calculate D2E/DX2 analytically ! ! A25 A(9,11,17) 123.0155 calculate D2E/DX2 analytically ! ! A26 A(3,12,9) 112.8097 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 109.9035 calculate D2E/DX2 analytically ! ! A28 A(3,12,14) 107.9305 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 110.5909 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.5624 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.7665 calculate D2E/DX2 analytically ! ! A32 A(12,13,17) 122.9506 calculate D2E/DX2 analytically ! ! A33 A(16,15,20) 107.4007 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 108.736 calculate D2E/DX2 analytically ! ! A35 A(15,16,18) 108.2056 calculate D2E/DX2 analytically ! ! A36 A(15,16,19) 106.6725 calculate D2E/DX2 analytically ! ! A37 A(17,16,18) 115.8999 calculate D2E/DX2 analytically ! ! A38 A(17,16,19) 108.7434 calculate D2E/DX2 analytically ! ! A39 A(18,16,19) 108.2069 calculate D2E/DX2 analytically ! ! A40 A(11,17,13) 61.4684 calculate D2E/DX2 analytically ! ! A41 A(11,17,16) 103.8539 calculate D2E/DX2 analytically ! ! A42 A(13,17,16) 103.8394 calculate D2E/DX2 analytically ! ! A43 A(16,19,22) 107.4027 calculate D2E/DX2 analytically ! ! A44 A(3,20,15) 102.6288 calculate D2E/DX2 analytically ! ! A45 A(3,20,21) 87.7827 calculate D2E/DX2 analytically ! ! A46 A(3,20,22) 107.7427 calculate D2E/DX2 analytically ! ! A47 A(15,20,21) 111.2197 calculate D2E/DX2 analytically ! ! A48 A(15,20,22) 109.2137 calculate D2E/DX2 analytically ! ! A49 A(21,20,22) 131.8705 calculate D2E/DX2 analytically ! ! A50 A(7,22,19) 102.6331 calculate D2E/DX2 analytically ! ! A51 A(7,22,20) 107.7913 calculate D2E/DX2 analytically ! ! A52 A(7,22,23) 87.8738 calculate D2E/DX2 analytically ! ! A53 A(19,22,20) 109.1954 calculate D2E/DX2 analytically ! ! A54 A(19,22,23) 111.1981 calculate D2E/DX2 analytically ! ! A55 A(20,22,23) 131.8255 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.8492 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,12) -154.6543 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,20) 103.6355 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) -169.225 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,12) 35.2715 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,20) -66.4387 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) 0.0183 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,7) -170.1485 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,6) 170.1965 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,7) 0.0297 calculate D2E/DX2 analytically ! ! D11 D(1,3,12,9) -33.5975 calculate D2E/DX2 analytically ! ! D12 D(1,3,12,13) -157.5177 calculate D2E/DX2 analytically ! ! D13 D(1,3,12,14) 87.5918 calculate D2E/DX2 analytically ! ! D14 D(4,3,12,9) 169.5284 calculate D2E/DX2 analytically ! ! D15 D(4,3,12,13) 45.6082 calculate D2E/DX2 analytically ! ! D16 D(4,3,12,14) -69.2824 calculate D2E/DX2 analytically ! ! D17 D(20,3,12,9) 67.2114 calculate D2E/DX2 analytically ! ! D18 D(20,3,12,13) -56.7087 calculate D2E/DX2 analytically ! ! D19 D(20,3,12,14) -171.5993 calculate D2E/DX2 analytically ! ! D20 D(1,3,20,15) 173.4428 calculate D2E/DX2 analytically ! ! D21 D(1,3,20,21) -75.3021 calculate D2E/DX2 analytically ! ! D22 D(1,3,20,22) 58.2425 calculate D2E/DX2 analytically ! ! D23 D(4,3,20,15) -64.4216 calculate D2E/DX2 analytically ! ! D24 D(4,3,20,21) 46.8336 calculate D2E/DX2 analytically ! ! D25 D(4,3,20,22) -179.6218 calculate D2E/DX2 analytically ! ! D26 D(12,3,20,15) 51.9917 calculate D2E/DX2 analytically ! ! D27 D(12,3,20,21) 163.2469 calculate D2E/DX2 analytically ! ! D28 D(12,3,20,22) -63.2085 calculate D2E/DX2 analytically ! ! D29 D(1,5,7,8) 169.3046 calculate D2E/DX2 analytically ! ! D30 D(1,5,7,9) -35.329 calculate D2E/DX2 analytically ! ! D31 D(1,5,7,22) 66.4786 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) -0.7589 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) 154.6075 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,22) -103.5849 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) -87.5395 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) 157.5715 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) 33.6558 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) 69.2012 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) -45.6879 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) -169.6035 calculate D2E/DX2 analytically ! ! D41 D(22,7,9,10) 171.5631 calculate D2E/DX2 analytically ! ! D42 D(22,7,9,11) 56.674 calculate D2E/DX2 analytically ! ! D43 D(22,7,9,12) -67.2417 calculate D2E/DX2 analytically ! ! D44 D(5,7,22,19) -173.4766 calculate D2E/DX2 analytically ! ! D45 D(5,7,22,20) -58.2756 calculate D2E/DX2 analytically ! ! D46 D(5,7,22,23) 75.2696 calculate D2E/DX2 analytically ! ! D47 D(8,7,22,19) 64.3984 calculate D2E/DX2 analytically ! ! D48 D(8,7,22,20) 179.5994 calculate D2E/DX2 analytically ! ! D49 D(8,7,22,23) -46.8554 calculate D2E/DX2 analytically ! ! D50 D(9,7,22,19) -52.0261 calculate D2E/DX2 analytically ! ! D51 D(9,7,22,20) 63.1749 calculate D2E/DX2 analytically ! ! D52 D(9,7,22,23) -163.2798 calculate D2E/DX2 analytically ! ! D53 D(7,9,11,17) -98.6113 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,17) 145.1266 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,17) 26.5843 calculate D2E/DX2 analytically ! ! D56 D(7,9,12,3) -0.031 calculate D2E/DX2 analytically ! ! D57 D(7,9,12,13) 123.5094 calculate D2E/DX2 analytically ! ! D58 D(7,9,12,14) -120.2883 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,3) 120.2304 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) -116.2292 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -0.0269 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,3) -123.5685 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) -0.0281 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) 116.1742 calculate D2E/DX2 analytically ! ! D65 D(9,11,17,13) -29.1402 calculate D2E/DX2 analytically ! ! D66 D(9,11,17,16) 69.2748 calculate D2E/DX2 analytically ! ! D67 D(3,12,13,17) 98.7091 calculate D2E/DX2 analytically ! ! D68 D(9,12,13,17) -26.493 calculate D2E/DX2 analytically ! ! D69 D(14,12,13,17) -145.0309 calculate D2E/DX2 analytically ! ! D70 D(12,13,17,11) 29.0951 calculate D2E/DX2 analytically ! ! D71 D(12,13,17,16) -69.3442 calculate D2E/DX2 analytically ! ! D72 D(20,15,16,17) 113.8227 calculate D2E/DX2 analytically ! ! D73 D(20,15,16,18) -119.5147 calculate D2E/DX2 analytically ! ! D74 D(20,15,16,19) -3.2927 calculate D2E/DX2 analytically ! ! D75 D(16,15,20,3) -112.0733 calculate D2E/DX2 analytically ! ! D76 D(16,15,20,21) 155.3784 calculate D2E/DX2 analytically ! ! D77 D(16,15,20,22) 2.0565 calculate D2E/DX2 analytically ! ! D78 D(15,16,17,11) -89.6387 calculate D2E/DX2 analytically ! ! D79 D(15,16,17,13) -26.1201 calculate D2E/DX2 analytically ! ! D80 D(18,16,17,11) 148.2581 calculate D2E/DX2 analytically ! ! D81 D(18,16,17,13) -148.2233 calculate D2E/DX2 analytically ! ! D82 D(19,16,17,11) 26.1475 calculate D2E/DX2 analytically ! ! D83 D(19,16,17,13) 89.6661 calculate D2E/DX2 analytically ! ! D84 D(15,16,19,22) 3.317 calculate D2E/DX2 analytically ! ! D85 D(17,16,19,22) -113.7934 calculate D2E/DX2 analytically ! ! D86 D(18,16,19,22) 119.5381 calculate D2E/DX2 analytically ! ! D87 D(16,19,22,7) 112.058 calculate D2E/DX2 analytically ! ! D88 D(16,19,22,20) -2.1215 calculate D2E/DX2 analytically ! ! D89 D(16,19,22,23) -155.2971 calculate D2E/DX2 analytically ! ! D90 D(3,20,22,7) 0.0205 calculate D2E/DX2 analytically ! ! D91 D(3,20,22,19) 110.8099 calculate D2E/DX2 analytically ! ! D92 D(3,20,22,23) -103.5642 calculate D2E/DX2 analytically ! ! D93 D(15,20,22,7) -110.7485 calculate D2E/DX2 analytically ! ! D94 D(15,20,22,19) 0.0408 calculate D2E/DX2 analytically ! ! D95 D(15,20,22,23) 145.6667 calculate D2E/DX2 analytically ! ! D96 D(21,20,22,7) 103.4495 calculate D2E/DX2 analytically ! ! D97 D(21,20,22,19) -145.7612 calculate D2E/DX2 analytically ! ! D98 D(21,20,22,23) -0.1353 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 -2.024155 -0.701274 -0.703266 2 1 0 -2.619401 -1.244940 -1.429998 3 6 0 -1.095711 -1.354791 0.099552 4 1 0 -0.936697 -2.428524 0.005143 5 6 0 -2.022829 0.704992 -0.701621 6 1 0 -2.617227 1.251554 -1.426825 7 6 0 -1.092546 1.354861 0.102408 8 1 0 -0.932695 2.428807 0.011063 9 6 0 -0.702374 0.768635 1.435325 10 1 0 -1.420855 1.140207 2.195642 11 1 0 0.289302 1.157220 1.742809 12 6 0 -0.703785 -0.772342 1.433507 13 1 0 0.287325 -1.163496 1.739585 14 1 0 -1.422628 -1.144291 2.193324 15 8 0 1.696915 -1.165272 -0.200268 16 6 0 2.361146 -0.001145 0.359298 17 1 0 2.217695 -0.002488 1.447457 18 1 0 3.403248 -0.001145 0.012839 19 8 0 1.697858 1.164777 -0.197419 20 6 0 0.628245 -0.699306 -0.997347 21 1 0 0.367188 -1.414617 -1.753855 22 6 0 0.628294 0.701558 -0.995308 23 1 0 0.368860 1.418542 -1.750963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085371 0.000000 3 C 1.390543 2.161764 0.000000 4 H 2.160509 2.508385 1.089542 0.000000 5 C 1.406268 2.165333 2.396692 3.390888 0.000000 6 H 2.165366 2.496497 3.381992 4.291583 1.085339 7 C 2.396810 3.382088 2.709655 3.787843 1.390762 8 H 3.391011 4.291626 3.788142 4.857336 2.160520 9 C 2.912269 3.992437 2.539280 3.510293 2.512805 10 H 3.486931 4.502300 3.274802 4.215274 2.990973 11 H 3.845694 4.929263 3.305867 4.168947 3.394952 12 C 2.512812 3.477441 1.507411 2.199411 2.912244 13 H 3.394718 4.301389 2.153855 2.471197 3.845458 14 H 2.991376 3.817179 2.129569 2.583316 3.487233 15 O 3.783472 4.488782 2.815061 2.928124 4.193535 16 C 4.566190 5.436401 3.721517 4.110154 4.565459 17 H 4.806995 5.763760 3.824164 4.232743 4.806361 18 H 5.519030 6.316732 4.698990 4.972660 5.518278 19 O 4.194211 5.095558 3.773651 4.460238 3.782742 20 C 2.668654 3.321462 2.145897 2.538548 3.014581 21 H 2.707604 3.008885 2.361942 2.412923 3.363350 22 C 3.014749 3.811211 2.898186 3.639713 2.667343 23 H 3.364195 4.015826 3.641531 4.425868 2.707480 6 7 8 9 10 6 H 0.000000 7 C 2.161915 0.000000 8 H 2.508205 1.089613 0.000000 9 C 3.477323 1.507502 2.199487 0.000000 10 H 3.816539 2.129669 2.582862 1.110118 0.000000 11 H 4.301557 2.153946 2.471670 1.108587 1.769176 12 C 3.992357 2.539282 3.510428 1.540979 2.180111 13 H 4.929000 3.305528 4.169038 2.192079 2.903948 14 H 4.502513 3.275156 4.215368 2.180049 2.284500 15 O 5.094832 3.771442 4.458353 3.488803 4.558082 16 C 5.435411 3.719238 4.107958 3.336997 4.356418 17 H 5.762863 3.822205 4.230766 3.020195 3.886461 18 H 6.315695 4.696694 4.970420 4.412727 5.416575 19 O 4.487642 2.812896 2.925926 2.929829 3.931121 20 C 3.810957 2.896582 3.638477 3.137402 4.216373 21 H 4.015240 3.639580 4.424538 4.010165 5.032171 22 C 3.319956 2.143146 2.536308 2.771850 3.817537 23 H 3.008266 2.361090 2.412347 3.423792 4.342377 11 12 13 14 15 11 H 0.000000 12 C 2.192054 0.000000 13 H 2.320719 1.108596 0.000000 14 H 2.903553 1.110137 1.769233 0.000000 15 O 3.339295 2.930354 2.397911 3.932082 0.000000 16 C 2.747444 3.338034 2.748997 4.357451 1.452415 17 H 2.269550 3.021244 2.271477 3.887413 2.082853 18 H 3.745833 4.413702 3.747224 5.417599 2.076579 19 O 2.397618 3.490020 3.341024 4.559044 2.330051 20 C 3.327165 2.772849 2.796872 3.818962 1.412273 21 H 4.341321 3.423270 3.503365 4.342435 2.060092 22 C 2.796396 3.137827 3.327811 4.216730 2.293271 23 H 3.504435 4.011407 4.342522 5.033383 3.293096 16 17 18 19 20 16 C 0.000000 17 H 1.097575 0.000000 18 H 1.098185 1.861093 0.000000 19 O 1.452329 2.082872 2.076521 0.000000 20 C 2.308866 2.998162 3.034559 2.293199 0.000000 21 H 3.230973 3.958141 3.786393 3.293395 1.073371 22 C 2.309010 2.998162 3.034884 1.412503 1.400865 23 H 3.230776 3.958208 3.786029 2.060129 2.262852 21 22 23 21 H 0.000000 22 C 2.263132 0.000000 23 H 2.833161 1.073493 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 -2.024155 -0.701274 -0.703266 2 1 0 -2.619401 -1.244940 -1.429998 3 6 0 -1.095711 -1.354791 0.099552 4 1 0 -0.936697 -2.428524 0.005143 5 6 0 -2.022829 0.704992 -0.701621 6 1 0 -2.617227 1.251554 -1.426825 7 6 0 -1.092546 1.354861 0.102408 8 1 0 -0.932695 2.428807 0.011063 9 6 0 -0.702374 0.768635 1.435325 10 1 0 -1.420855 1.140207 2.195642 11 1 0 0.289302 1.157220 1.742809 12 6 0 -0.703785 -0.772342 1.433507 13 1 0 0.287325 -1.163496 1.739585 14 1 0 -1.422628 -1.144291 2.193324 15 8 0 1.696915 -1.165272 -0.200268 16 6 0 2.361146 -0.001145 0.359298 17 1 0 2.217695 -0.002488 1.447457 18 1 0 3.403248 -0.001145 0.012839 19 8 0 1.697858 1.164777 -0.197419 20 6 0 0.628245 -0.699306 -0.997347 21 1 0 0.367188 -1.414617 -1.753855 22 6 0 0.628294 0.701558 -0.995308 23 1 0 0.368860 1.418542 -1.750963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000200 1.0978156 1.0231976 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.825098690564 -1.325216073713 -1.328980438161 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 -3.825098690564 -1.325216073713 -1.328980438161 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 -3.825098690564 -1.325216073713 -1.328980438161 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.825098690564 -1.325216073713 -1.328980438161 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -4.949950521279 -2.352596021087 -2.702304890165 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -4.949950521279 -2.352596021087 -2.702304890165 0.1612777588D+00 0.1000000000D+01 Atom H2 Shell 7 P 1 bf 18 - 20 -4.949950521279 -2.352596021087 -2.702304890165 0.1100000000D+01 0.1000000000D+01 Atom C3 Shell 8 S 6 bf 21 - 21 -2.070593691479 -2.560184071526 0.188125716390 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 9 SP 3 bf 22 - 25 -2.070593691479 -2.560184071526 0.188125716390 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 10 SP 1 bf 26 - 29 -2.070593691479 -2.560184071526 0.188125716390 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 11 D 1 bf 30 - 35 -2.070593691479 -2.560184071526 0.188125716390 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 12 S 3 bf 36 - 36 -1.770100600499 -4.589245354757 0.009718561911 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 13 S 1 bf 37 - 37 -1.770100600499 -4.589245354757 0.009718561911 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 14 P 1 bf 38 - 40 -1.770100600499 -4.589245354757 0.009718561911 0.1100000000D+01 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 41 - 41 -3.822593149046 1.332241536498 -1.325871838672 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 C5 Shell 16 SP 3 bf 42 - 45 -3.822593149046 1.332241536498 -1.325871838672 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 C5 Shell 17 SP 1 bf 46 - 49 -3.822593149046 1.332241536498 -1.325871838672 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 50 - 55 -3.822593149046 1.332241536498 -1.325871838672 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 56 - 56 -4.945842674446 2.365093931669 -2.696308789145 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 57 - 57 -4.945842674446 2.365093931669 -2.696308789145 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 21 P 1 bf 58 - 60 -4.945842674446 2.365093931669 -2.696308789145 0.1100000000D+01 0.1000000000D+01 Atom C7 Shell 22 S 6 bf 61 - 61 -2.064613161720 2.560316124430 0.193522774226 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 23 SP 3 bf 62 - 65 -2.064613161720 2.560316124430 0.193522774226 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 24 SP 1 bf 66 - 69 -2.064613161720 2.560316124430 0.193522774226 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 25 D 1 bf 70 - 75 -2.064613161720 2.560316124430 0.193522774226 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 76 - 76 -1.762538729374 4.589779972688 0.020905740617 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 77 - 77 -1.762538729374 4.589779972688 0.020905740617 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 28 P 1 bf 78 - 80 -1.762538729374 4.589779972688 0.020905740617 0.1100000000D+01 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 81 - 81 -1.327294838897 1.452509597747 2.712370862093 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 C9 Shell 30 SP 3 bf 82 - 85 -1.327294838897 1.452509597747 2.712370862093 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 C9 Shell 31 SP 1 bf 86 - 89 -1.327294838897 1.452509597747 2.712370862093 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 90 - 95 -1.327294838897 1.452509597747 2.712370862093 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 96 - 96 -2.685027222760 2.154678796160 4.149161766271 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 97 - 97 -2.685027222760 2.154678796160 4.149161766271 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 P 1 bf 98 - 100 -2.685027222760 2.154678796160 4.149161766271 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 36 S 3 bf 101 - 101 0.546701148630 2.186828993048 3.293431412338 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 37 S 1 bf 102 - 102 0.546701148630 2.186828993048 3.293431412338 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 38 P 1 bf 103 - 105 0.546701148630 2.186828993048 3.293431412338 0.1100000000D+01 0.1000000000D+01 Atom C12 Shell 39 S 6 bf 106 - 106 -1.329960984593 -1.459514909565 2.708935339984 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 40 SP 3 bf 107 - 110 -1.329960984593 -1.459514909565 2.708935339984 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 41 SP 1 bf 111 - 114 -1.329960984593 -1.459514909565 2.708935339984 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 42 D 1 bf 115 - 120 -1.329960984593 -1.459514909565 2.708935339984 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 0.542965548430 -2.198688679489 3.287338935285 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 0.542965548430 -2.198688679489 3.287338935285 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 0.542965548430 -2.198688679489 3.287338935285 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -2.688377324890 -2.162396775262 4.144781381095 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -2.688377324890 -2.162396775262 4.144781381095 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -2.688377324890 -2.162396775262 4.144781381095 0.1100000000D+01 0.1000000000D+01 Atom O15 Shell 49 S 6 bf 131 - 131 3.206704608381 -2.202044597210 -0.378451972771 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 O15 Shell 50 SP 3 bf 132 - 135 3.206704608381 -2.202044597210 -0.378451972771 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 O15 Shell 51 SP 1 bf 136 - 139 3.206704608381 -2.202044597210 -0.378451972771 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 52 D 1 bf 140 - 145 3.206704608381 -2.202044597210 -0.378451972771 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 146 - 146 4.461919092541 -0.002163272156 0.678974520503 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 C16 Shell 54 SP 3 bf 147 - 150 4.461919092541 -0.002163272156 0.678974520503 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 C16 Shell 55 SP 1 bf 151 - 154 4.461919092541 -0.002163272156 0.678974520503 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 155 - 160 4.461919092541 -0.002163272156 0.678974520503 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 57 S 3 bf 161 - 161 4.190835989277 -0.004701198358 2.735297019538 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 58 S 1 bf 162 - 162 4.190835989277 -0.004701198358 2.735297019538 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 59 P 1 bf 163 - 165 4.190835989277 -0.004701198358 2.735297019538 0.1100000000D+01 0.1000000000D+01 Atom H18 Shell 60 S 3 bf 166 - 166 6.431206475073 -0.002163097763 0.024261894229 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 61 S 1 bf 167 - 167 6.431206475073 -0.002163097763 0.024261894229 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 62 P 1 bf 168 - 170 6.431206475073 -0.002163097763 0.024261894229 0.1100000000D+01 0.1000000000D+01 Atom O19 Shell 63 S 6 bf 171 - 171 3.208486230198 2.201109889152 -0.373068143019 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 64 SP 3 bf 172 - 175 3.208486230198 2.201109889152 -0.373068143019 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 65 SP 1 bf 176 - 179 3.208486230198 2.201109889152 -0.373068143019 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 66 D 1 bf 180 - 185 3.208486230198 2.201109889152 -0.373068143019 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 67 S 6 bf 186 - 186 1.187210903972 -1.321496648813 -1.884712989046 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 C20 Shell 68 SP 3 bf 187 - 190 1.187210903972 -1.321496648813 -1.884712989046 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 C20 Shell 69 SP 1 bf 191 - 194 1.187210903972 -1.321496648813 -1.884712989046 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 70 D 1 bf 195 - 200 1.187210903972 -1.321496648813 -1.884712989046 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 71 S 3 bf 201 - 201 0.693884788605 -2.673238582340 -3.314305926383 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 72 S 1 bf 202 - 202 0.693884788605 -2.673238582340 -3.314305926383 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 73 P 1 bf 203 - 205 0.693884788605 -2.673238582340 -3.314305926383 0.1100000000D+01 0.1000000000D+01 Atom C22 Shell 74 S 6 bf 206 - 206 1.187303266123 1.325752660614 -1.880859837461 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 C22 Shell 75 SP 3 bf 207 - 210 1.187303266123 1.325752660614 -1.880859837461 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 C22 Shell 76 SP 1 bf 211 - 214 1.187303266123 1.325752660614 -1.880859837461 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 77 D 1 bf 215 - 220 1.187303266123 1.325752660614 -1.880859837461 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 0.697043936579 2.680656018860 -3.308840838407 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 0.697043936579 2.680656018860 -3.308840838407 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 0.697043936579 2.680656018860 -3.308840838407 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4919853136 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= 225 RedAO= T EigKep= 7.71D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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. 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) = -500.499627008 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.19D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.27D-02 4.17D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.82D-04 2.45D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 4.09D-07 7.60D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.92D-10 2.76D-06. 62 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 5.36D-13 6.66D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 5.90D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 394 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17102 -19.17094 -10.29395 -10.24173 -10.24120 Alpha occ. eigenvalues -- -10.18865 -10.18859 -10.18106 -10.18086 -10.16719 Alpha occ. eigenvalues -- -10.16668 -1.08843 -0.99971 -0.83547 -0.76065 Alpha occ. eigenvalues -- -0.73430 -0.73252 -0.64124 -0.61216 -0.59932 Alpha occ. eigenvalues -- -0.58697 -0.52703 -0.51102 -0.49296 -0.47012 Alpha occ. eigenvalues -- -0.44256 -0.44227 -0.43475 -0.40684 -0.39897 Alpha occ. eigenvalues -- -0.38826 -0.38552 -0.37202 -0.35591 -0.34743 Alpha occ. eigenvalues -- -0.32430 -0.31721 -0.31335 -0.27962 -0.20300 Alpha occ. eigenvalues -- -0.18442 Alpha virt. eigenvalues -- -0.00013 0.01689 0.07996 0.10680 0.11282 Alpha virt. eigenvalues -- 0.12072 0.12476 0.13249 0.14405 0.14627 Alpha virt. eigenvalues -- 0.16372 0.16799 0.17534 0.19146 0.19190 Alpha virt. eigenvalues -- 0.20297 0.22836 0.23497 0.24212 0.25172 Alpha virt. eigenvalues -- 0.30802 0.31193 0.32585 0.35715 0.43453 Alpha virt. eigenvalues -- 0.46899 0.47319 0.48716 0.51055 0.51835 Alpha virt. eigenvalues -- 0.54052 0.54075 0.55056 0.56054 0.57137 Alpha virt. eigenvalues -- 0.60167 0.61518 0.62792 0.64116 0.67547 Alpha virt. eigenvalues -- 0.68292 0.70207 0.71523 0.73884 0.76146 Alpha virt. eigenvalues -- 0.77035 0.78964 0.79359 0.79979 0.82183 Alpha virt. eigenvalues -- 0.83524 0.83811 0.84422 0.86195 0.86468 Alpha virt. eigenvalues -- 0.87178 0.87508 0.87974 0.90294 0.90821 Alpha virt. eigenvalues -- 0.92311 0.93556 0.99396 0.99976 1.01846 Alpha virt. eigenvalues -- 1.02583 1.07835 1.08865 1.11292 1.17072 Alpha virt. eigenvalues -- 1.17635 1.21180 1.22004 1.27045 1.27302 Alpha virt. eigenvalues -- 1.33338 1.34021 1.36824 1.39072 1.39570 Alpha virt. eigenvalues -- 1.44398 1.44532 1.47317 1.49364 1.57976 Alpha virt. eigenvalues -- 1.58883 1.61620 1.66091 1.70211 1.70262 Alpha virt. eigenvalues -- 1.72152 1.72806 1.77001 1.80711 1.84709 Alpha virt. eigenvalues -- 1.85555 1.86996 1.89887 1.91280 1.91394 Alpha virt. eigenvalues -- 1.91752 1.92085 1.94472 1.94765 1.96211 Alpha virt. eigenvalues -- 1.99031 2.00951 2.02048 2.05296 2.06065 Alpha virt. eigenvalues -- 2.06307 2.06699 2.08337 2.13527 2.15158 Alpha virt. eigenvalues -- 2.21536 2.25507 2.26586 2.27566 2.28559 Alpha virt. eigenvalues -- 2.30294 2.32467 2.33992 2.36528 2.39039 Alpha virt. eigenvalues -- 2.39820 2.43139 2.43814 2.44544 2.45300 Alpha virt. eigenvalues -- 2.46768 2.47833 2.49599 2.50469 2.52959 Alpha virt. eigenvalues -- 2.55553 2.55578 2.58724 2.58915 2.60649 Alpha virt. eigenvalues -- 2.61886 2.62133 2.63838 2.69590 2.72015 Alpha virt. eigenvalues -- 2.72880 2.75374 2.76316 2.77371 2.80454 Alpha virt. eigenvalues -- 2.81262 2.83925 2.88992 2.89191 2.91822 Alpha virt. eigenvalues -- 2.95898 2.98217 3.06872 3.09742 3.10840 Alpha virt. eigenvalues -- 3.23884 3.25173 3.26127 3.27562 3.28234 Alpha virt. eigenvalues -- 3.33133 3.35191 3.37729 3.41074 3.47761 Alpha virt. eigenvalues -- 3.53479 3.68064 3.77216 4.08009 4.22000 Alpha virt. eigenvalues -- 4.26322 4.37026 4.41049 4.54297 4.54482 Alpha virt. eigenvalues -- 4.60768 4.68644 4.86214 5.12584 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17102 -19.17094 -10.29395 -10.24173 -10.24120 1 1 C 1S 0.00002 -0.00001 -0.00002 -0.00010 -0.00006 2 2S 0.00013 -0.00003 -0.00008 -0.00018 -0.00015 3 2PX -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 4 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00002 5 2PZ -0.00002 -0.00001 0.00001 0.00002 -0.00002 6 3S -0.00143 0.00041 0.00025 0.00057 -0.00108 7 3PX -0.00059 0.00024 0.00030 0.00008 -0.00060 8 3PY 0.00001 0.00022 0.00028 -0.00014 -0.00039 9 3PZ -0.00034 0.00019 0.00021 -0.00004 -0.00070 10 4XX 0.00000 0.00000 -0.00001 -0.00005 -0.00001 11 4YY 0.00001 0.00000 -0.00003 -0.00007 -0.00009 12 4ZZ 0.00003 0.00000 -0.00003 -0.00012 -0.00008 13 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 14 4XZ -0.00003 0.00000 0.00002 -0.00003 -0.00002 15 4YZ 0.00001 0.00000 0.00001 -0.00007 -0.00008 16 2 H 1S 0.00002 0.00002 0.00003 0.00003 -0.00002 17 2S -0.00008 0.00009 0.00014 -0.00018 -0.00034 18 3PX 0.00002 -0.00001 -0.00001 0.00000 0.00002 19 3PY -0.00001 0.00000 0.00000 0.00002 0.00000 20 3PZ 0.00000 0.00000 0.00001 0.00003 0.00003 21 3 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00023 22 2S -0.00015 0.00003 0.00018 -0.00043 -0.00112 23 2PX 0.00005 0.00002 0.00004 -0.00005 0.00001 24 2PY 0.00000 -0.00001 0.00005 -0.00005 -0.00011 25 2PZ 0.00002 0.00000 0.00002 -0.00005 -0.00017 26 3S 0.00134 -0.00048 -0.00120 0.00171 0.00518 27 3PX -0.00030 -0.00010 -0.00031 0.00106 0.00121 28 3PY 0.00060 -0.00023 -0.00085 0.00042 0.00189 29 3PZ -0.00038 -0.00017 -0.00045 -0.00003 -0.00002 30 4XX 0.00004 -0.00001 0.00005 -0.00003 -0.00009 31 4YY 0.00000 -0.00001 0.00006 -0.00023 -0.00036 32 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00022 33 4XY -0.00001 0.00000 -0.00003 0.00008 0.00013 34 4XZ 0.00001 -0.00001 -0.00004 -0.00010 -0.00016 35 4YZ -0.00001 -0.00001 -0.00002 -0.00004 -0.00008 36 4 H 1S 0.00002 0.00001 -0.00001 -0.00006 -0.00008 37 2S 0.00012 -0.00004 -0.00029 -0.00003 0.00006 38 3PX 0.00003 0.00001 0.00004 -0.00005 -0.00011 39 3PY 0.00000 0.00000 -0.00002 0.00005 0.00004 40 3PZ 0.00002 0.00001 0.00002 -0.00001 0.00002 41 5 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00005 42 2S -0.00003 0.00013 -0.00008 -0.00019 0.00014 43 2PX -0.00001 -0.00001 -0.00001 -0.00006 0.00004 44 2PY -0.00001 -0.00001 0.00005 0.00002 0.00002 45 2PZ -0.00001 -0.00002 0.00001 0.00002 0.00002 46 3S 0.00047 -0.00141 0.00026 0.00051 0.00111 47 3PX 0.00027 -0.00057 0.00030 0.00005 0.00060 48 3PY -0.00022 -0.00002 -0.00029 0.00016 -0.00038 49 3PZ 0.00020 -0.00033 0.00021 -0.00008 0.00069 50 4XX 0.00000 0.00000 -0.00001 -0.00005 0.00000 51 4YY 0.00000 0.00001 -0.00003 -0.00008 0.00008 52 4ZZ 0.00000 0.00003 -0.00003 -0.00012 0.00007 53 4XY 0.00000 -0.00001 -0.00001 0.00003 -0.00001 54 4XZ 0.00000 -0.00003 0.00002 -0.00003 0.00001 55 4YZ 0.00000 -0.00001 -0.00001 0.00008 -0.00008 56 6 H 1S 0.00002 0.00002 0.00003 0.00003 0.00003 57 2S 0.00009 -0.00008 0.00014 -0.00020 0.00032 58 3PX -0.00001 0.00002 -0.00001 0.00000 -0.00002 59 3PY 0.00000 0.00001 0.00000 -0.00002 0.00000 60 3PZ 0.00000 0.00000 0.00001 0.00003 -0.00003 61 7 C 1S 0.00001 -0.00002 0.00006 -0.00008 0.00022 62 2S 0.00004 -0.00015 0.00018 -0.00050 0.00109 63 2PX 0.00001 0.00005 0.00004 -0.00005 -0.00001 64 2PY 0.00001 0.00000 -0.00005 0.00006 -0.00011 65 2PZ 0.00000 0.00002 0.00002 -0.00006 0.00016 66 3S -0.00055 0.00131 -0.00121 0.00204 -0.00507 67 3PX -0.00008 -0.00031 -0.00031 0.00113 -0.00114 68 3PY 0.00026 -0.00059 0.00085 -0.00054 0.00186 69 3PZ -0.00015 -0.00039 -0.00045 -0.00003 0.00002 70 4XX -0.00001 0.00004 0.00005 -0.00004 0.00009 71 4YY -0.00001 0.00000 0.00006 -0.00025 0.00034 72 4ZZ 0.00001 0.00001 0.00006 -0.00013 0.00021 73 4XY 0.00000 0.00001 0.00003 -0.00008 0.00013 74 4XZ -0.00001 0.00001 -0.00004 -0.00011 0.00015 75 4YZ 0.00001 0.00001 0.00002 0.00004 -0.00008 76 8 H 1S 0.00000 0.00002 -0.00001 -0.00007 0.00008 77 2S -0.00005 0.00012 -0.00029 -0.00002 -0.00007 78 3PX 0.00001 0.00004 0.00004 -0.00006 0.00010 79 3PY 0.00000 0.00000 0.00002 -0.00006 0.00004 80 3PZ 0.00001 0.00002 0.00002 -0.00001 -0.00002 81 9 C 1S -0.00002 0.00001 -0.00004 -0.00012 0.00015 82 2S -0.00008 0.00000 -0.00009 -0.00016 0.00035 83 2PX -0.00003 0.00004 -0.00009 -0.00011 0.00012 84 2PY 0.00001 0.00001 0.00006 0.00004 0.00004 85 2PZ 0.00001 -0.00005 0.00001 0.00021 -0.00027 86 3S 0.00073 -0.00013 0.00083 -0.00024 -0.00028 87 3PX 0.00010 0.00008 0.00011 0.00074 -0.00168 88 3PY -0.00021 0.00039 -0.00001 -0.00028 0.00108 89 3PZ -0.00035 0.00046 -0.00061 -0.00030 0.00045 90 4XX -0.00003 0.00006 -0.00009 -0.00008 0.00014 91 4YY -0.00001 0.00002 -0.00005 -0.00013 0.00013 92 4ZZ -0.00003 0.00001 -0.00002 -0.00015 0.00020 93 4XY 0.00000 0.00001 0.00003 0.00003 0.00005 94 4XZ 0.00001 -0.00004 0.00005 0.00001 -0.00002 95 4YZ 0.00001 0.00000 -0.00003 -0.00006 -0.00002 96 10 H 1S 0.00001 -0.00005 0.00003 0.00009 -0.00016 97 2S 0.00011 -0.00016 0.00020 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0.01802 159 4XZ 0.00756 160 4YZ 0.01621 161 17 H 1S 0.54295 162 2S 0.33755 163 3PX 0.00193 164 3PY 0.00132 165 3PZ 0.00788 166 18 H 1S 0.54313 167 2S 0.33172 168 3PX 0.00732 169 3PY 0.00116 170 3PZ 0.00241 171 19 O 1S 1.99239 172 2S 0.89794 173 2PX 0.93195 174 2PY 0.94898 175 2PZ 1.01502 176 3S 1.03229 177 3PX 0.52404 178 3PY 0.56785 179 3PZ 0.58845 180 4XX 0.00027 181 4YY -0.00232 182 4ZZ -0.00713 183 4XY 0.00758 184 4XZ 0.00389 185 4YZ 0.00632 186 20 C 1S 1.99244 187 2S 0.70608 188 2PX 0.58701 189 2PY 0.74964 190 2PZ 0.65209 191 3S 0.49421 192 3PX 0.23125 193 3PY 0.16192 194 3PZ 0.27214 195 4XX -0.00763 196 4YY 0.00242 197 4ZZ -0.00960 198 4XY 0.01065 199 4XZ 0.01079 200 4YZ 0.01311 201 21 H 1S 0.53734 202 2S 0.32259 203 3PX 0.00304 204 3PY 0.00484 205 3PZ 0.00557 206 22 C 1S 1.99244 207 2S 0.70602 208 2PX 0.58691 209 2PY 0.74989 210 2PZ 0.65189 211 3S 0.49448 212 3PX 0.23099 213 3PY 0.16212 214 3PZ 0.27214 215 4XX -0.00759 216 4YY 0.00244 217 4ZZ -0.00961 218 4XY 0.01063 219 4XZ 0.01081 220 4YZ 0.01311 221 23 H 1S 0.53734 222 2S 0.32263 223 3PX 0.00303 224 3PY 0.00485 225 3PZ 0.00556 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.881526 0.378591 0.505404 -0.040300 0.550104 -0.048984 2 H 0.378591 0.653988 -0.051765 -0.008027 -0.049023 -0.007981 3 C 0.505404 -0.051765 5.001532 0.373939 -0.048979 0.006128 4 H -0.040300 -0.008027 0.373939 0.641891 0.007216 -0.000143 5 C 0.550104 -0.049023 -0.048979 0.007216 4.882532 0.378603 6 H -0.048984 -0.007981 0.006128 -0.000143 0.378603 0.653953 7 C -0.048865 0.006128 -0.025240 0.000175 0.504955 -0.051762 8 H 0.007216 -0.000143 0.000178 -0.000004 -0.040279 -0.008028 9 C -0.029160 -0.000127 -0.037057 0.005473 -0.026331 0.005258 10 H 0.002148 0.000006 0.002087 -0.000133 -0.006218 -0.000034 11 H 0.000965 0.000017 0.001877 -0.000180 0.004070 -0.000201 12 C -0.026391 0.005259 0.373635 -0.048587 -0.029157 -0.000126 13 H 0.004065 -0.000201 -0.033826 -0.001381 0.000967 0.000017 14 H -0.006214 -0.000034 -0.038598 -0.001063 0.002144 0.000007 15 O 0.001005 -0.000033 -0.020212 0.001412 0.001013 0.000002 16 C -0.000137 0.000000 0.000249 -0.000080 -0.000138 0.000000 17 H -0.000071 0.000000 0.000877 0.000016 -0.000072 0.000000 18 H 0.000013 0.000000 -0.000126 0.000001 0.000013 0.000000 19 O 0.001008 0.000002 -0.000626 -0.000025 0.001020 -0.000033 20 C -0.034381 0.001017 0.159497 -0.014112 -0.032338 0.000031 21 H -0.006496 0.000635 -0.030414 -0.002118 0.002441 0.000003 22 C -0.032238 0.000033 -0.013107 0.001962 -0.034747 0.001014 23 H 0.002422 0.000003 0.001754 -0.000049 -0.006514 0.000641 7 8 9 10 11 12 1 C -0.048865 0.007216 -0.029160 0.002148 0.000965 -0.026391 2 H 0.006128 -0.000143 -0.000127 0.000006 0.000017 0.005259 3 C -0.025240 0.000178 -0.037057 0.002087 0.001877 0.373635 4 H 0.000175 -0.000004 0.005473 -0.000133 -0.000180 -0.048587 5 C 0.504955 -0.040279 -0.026331 -0.006218 0.004070 -0.029157 6 H -0.051762 -0.008028 0.005258 -0.000034 -0.000201 -0.000126 7 C 5.001867 0.373922 0.373528 -0.038548 -0.033854 -0.037033 8 H 0.373922 0.641895 -0.048567 -0.001075 -0.001371 0.005472 9 C 0.373528 -0.048567 4.950805 0.381669 0.361414 0.343827 10 H -0.038548 -0.001075 0.381669 0.638787 -0.040850 -0.032706 11 H -0.033854 -0.001371 0.361414 -0.040850 0.645253 -0.030768 12 C -0.037033 0.005472 0.343827 -0.032706 -0.030768 4.950631 13 H 0.001869 -0.000180 -0.030741 0.004869 -0.015449 0.361415 14 H 0.002097 -0.000133 -0.032738 -0.014868 0.004870 0.381696 15 O -0.000635 -0.000025 0.001217 -0.000033 -0.000038 -0.008000 16 C 0.000245 -0.000081 -0.000272 -0.000031 -0.001323 -0.000279 17 H 0.000883 0.000016 0.000430 0.000048 -0.002284 0.000437 18 H -0.000126 0.000001 0.000086 -0.000002 0.000308 0.000086 19 O -0.020282 0.001417 -0.008004 0.000090 0.016055 0.001200 20 C -0.013176 0.001977 -0.018452 0.000420 0.001351 -0.009554 21 H 0.001751 -0.000049 0.000305 0.000007 -0.000069 0.001251 22 C 0.159870 -0.014182 -0.009672 0.002568 -0.012569 -0.018382 23 H -0.030583 -0.002142 0.001269 -0.000107 0.000720 0.000302 13 14 15 16 17 18 1 C 0.004065 -0.006214 0.001005 -0.000137 -0.000071 0.000013 2 H -0.000201 -0.000034 -0.000033 0.000000 0.000000 0.000000 3 C -0.033826 -0.038598 -0.020212 0.000249 0.000877 -0.000126 4 H -0.001381 -0.001063 0.001412 -0.000080 0.000016 0.000001 5 C 0.000967 0.002144 0.001013 -0.000138 -0.000072 0.000013 6 H 0.000017 0.000007 0.000002 0.000000 0.000000 0.000000 7 C 0.001869 0.002097 -0.000635 0.000245 0.000883 -0.000126 8 H -0.000180 -0.000133 -0.000025 -0.000081 0.000016 0.000001 9 C -0.030741 -0.032738 0.001217 -0.000272 0.000430 0.000086 10 H 0.004869 -0.014868 -0.000033 -0.000031 0.000048 -0.000002 11 H -0.015449 0.004870 -0.000038 -0.001323 -0.002284 0.000308 12 C 0.361415 0.381696 -0.008000 -0.000279 0.000437 0.000086 13 H 0.645210 -0.040869 0.016065 -0.001316 -0.002279 0.000307 14 H -0.040869 0.638849 0.000089 -0.000031 0.000048 -0.000002 15 O 0.016065 0.000089 8.256324 0.245757 -0.047600 -0.037311 16 C -0.001316 -0.000031 0.245757 4.559989 0.368463 0.375538 17 H -0.002279 0.000048 -0.047600 0.368463 0.674742 -0.063813 18 H 0.000307 -0.000002 -0.037311 0.375538 -0.063813 0.642066 19 O -0.000034 -0.000033 -0.039997 0.245833 -0.047619 -0.037321 20 C -0.012591 0.002560 0.206055 -0.050601 0.005081 0.002906 21 H 0.000719 -0.000107 -0.036925 0.005393 -0.000373 0.000103 22 C 0.001349 0.000419 -0.033181 -0.050593 0.005071 0.002915 23 H -0.000068 0.000007 0.002429 0.005389 -0.000374 0.000104 19 20 21 22 23 1 C 0.001008 -0.034381 -0.006496 -0.032238 0.002422 2 H 0.000002 0.001017 0.000635 0.000033 0.000003 3 C -0.000626 0.159497 -0.030414 -0.013107 0.001754 4 H -0.000025 -0.014112 -0.002118 0.001962 -0.000049 5 C 0.001020 -0.032338 0.002441 -0.034747 -0.006514 6 H -0.000033 0.000031 0.000003 0.001014 0.000641 7 C -0.020282 -0.013176 0.001751 0.159870 -0.030583 8 H 0.001417 0.001977 -0.000049 -0.014182 -0.002142 9 C -0.008004 -0.018452 0.000305 -0.009672 0.001269 10 H 0.000090 0.000420 0.000007 0.002568 -0.000107 11 H 0.016055 0.001351 -0.000069 -0.012569 0.000720 12 C 0.001200 -0.009554 0.001251 -0.018382 0.000302 13 H -0.000034 -0.012591 0.000719 0.001349 -0.000068 14 H -0.000033 0.002560 -0.000107 0.000419 0.000007 15 O -0.039997 0.206055 -0.036925 -0.033181 0.002429 16 C 0.245833 -0.050601 0.005393 -0.050593 0.005389 17 H -0.047619 0.005081 -0.000373 0.005071 -0.000374 18 H -0.037321 0.002906 0.000103 0.002915 0.000104 19 O 8.256623 -0.033140 0.002429 0.205888 -0.036940 20 C -0.033140 4.897793 0.394467 0.451455 -0.039749 21 H 0.002429 0.394467 0.581246 -0.039758 -0.001061 22 C 0.205888 0.451455 -0.039758 4.898093 0.394475 23 H -0.036940 -0.039749 -0.001061 0.394475 0.581482 Mulliken charges: 1 1 C -0.061231 2 H 0.071655 3 C -0.127208 4 H 0.084118 5 C -0.061284 6 H 0.071638 7 C -0.127185 8 H 0.084165 9 C -0.184160 10 H 0.101905 11 H 0.102054 12 C -0.184227 13 H 0.102086 14 H 0.101904 15 O -0.507380 16 C 0.298025 17 H 0.108373 18 H 0.114254 19 O -0.507511 20 C 0.133484 21 H 0.126621 22 C 0.133318 23 H 0.126588 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010424 3 C -0.043091 5 C 0.010353 7 C -0.043020 9 C 0.019799 12 C 0.019762 15 O -0.507380 16 C 0.520652 19 O -0.507511 20 C 0.260105 22 C 0.259906 APT charges: 1 1 C -0.463892 2 H 0.561839 3 C -0.569366 4 H 0.431960 5 C -0.464400 6 H 0.561768 7 C -0.569700 8 H 0.432076 9 C -0.794155 10 H 0.522759 11 H 0.296692 12 C -0.794407 13 H 0.296696 14 H 0.522790 15 O -0.354204 16 C -0.471590 17 H 0.283795 18 H 0.608979 19 O -0.354477 20 C -0.327669 21 H 0.486098 22 C -0.327841 23 H 0.486250 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.097947 3 C -0.137406 5 C 0.097368 7 C -0.137625 9 C 0.025296 12 C 0.025078 15 O -0.354204 16 C 0.421184 19 O -0.354477 20 C 0.158429 22 C 0.158410 Electronic spatial extent (au): = 1390.8741 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3148 Y= -0.0004 Z= -0.1882 Tot= 0.3667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8464 YY= -66.1936 ZZ= -61.7559 XY= -0.0037 XZ= 2.5571 YZ= -0.0057 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2478 YY= -1.5950 ZZ= 2.8427 XY= -0.0037 XZ= 2.5571 YZ= -0.0057 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.9501 YYY= 0.0209 ZZZ= -2.8217 XYY= -5.2232 XXY= -0.0249 XXZ= 1.5639 XZZ= 3.9997 YZZ= -0.0088 YYZ= -5.0499 XYZ= -0.0152 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5407 YYYY= -455.3340 ZZZZ= -407.6939 XXXY= -0.0485 XXXZ= 19.1509 YYYX= 0.0015 YYYZ= -0.0059 ZZZX= -0.4966 ZZZY= 0.0389 XXYY= -253.8433 XXZZ= -216.7789 YYZZ= -138.1503 XXYZ= -0.0278 YYXZ= 3.4670 ZZXY= 0.0068 N-N= 6.604919853136D+02 E-N=-2.486076517718D+03 KE= 4.958256807407D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.171020 29.026934 2 O -19.170945 29.026946 3 O -10.293952 15.890359 4 O -10.241729 15.883057 5 O -10.241201 15.894616 6 O -10.188648 15.890445 7 O -10.188586 15.887426 8 O -10.181057 15.883367 9 O -10.180861 15.890219 10 O -10.167194 15.876677 11 O -10.166681 15.886733 12 O -1.088433 2.285989 13 O -0.999710 2.769674 14 O -0.835474 1.397975 15 O -0.760653 1.682544 16 O -0.734299 1.502881 17 O -0.732519 1.519157 18 O -0.641238 1.904118 19 O -0.612158 1.613615 20 O -0.599317 1.546623 21 O -0.586971 1.404239 22 O -0.527031 1.245800 23 O -0.511017 1.103607 24 O -0.492957 1.045462 25 O -0.470119 1.361001 26 O -0.442563 1.028617 27 O -0.442272 1.604269 28 O -0.434751 1.689149 29 O -0.406844 1.393206 30 O -0.398972 1.217270 31 O -0.388257 1.806753 32 O -0.385524 1.218860 33 O -0.372022 1.431063 34 O -0.355915 1.379850 35 O -0.347431 2.472799 36 O -0.324303 1.478436 37 O -0.317205 1.404497 38 O -0.313354 1.764982 39 O -0.279620 1.501293 40 O -0.202996 1.350215 41 O -0.184418 1.752117 42 V -0.000130 1.510276 43 V 0.016885 1.635818 44 V 0.079962 0.955682 45 V 0.106802 1.045990 46 V 0.112824 1.987689 47 V 0.120723 0.961825 48 V 0.124762 1.536203 49 V 0.132491 1.341638 50 V 0.144047 1.250345 51 V 0.146270 1.258321 52 V 0.163723 1.904732 53 V 0.167994 1.657688 54 V 0.175345 1.300916 55 V 0.191464 1.265350 56 V 0.191898 1.980811 57 V 0.202975 1.232291 58 V 0.228355 1.226710 59 V 0.234969 1.165029 60 V 0.242116 1.420615 61 V 0.251724 1.456314 62 V 0.308017 1.686433 63 V 0.311935 1.501837 64 V 0.325854 1.922095 65 V 0.357147 2.532006 66 V 0.434528 1.964377 67 V 0.468990 1.784851 68 V 0.473186 1.808195 69 V 0.487160 1.666369 70 V 0.510548 2.002975 71 V 0.518353 2.011614 72 V 0.540523 1.915397 73 V 0.540754 2.449720 74 V 0.550565 1.925370 75 V 0.560535 2.261094 76 V 0.571368 2.152372 77 V 0.601667 2.269729 78 V 0.615181 1.931928 79 V 0.627916 2.010664 80 V 0.641155 2.477667 81 V 0.675468 2.494563 82 V 0.682921 2.501911 83 V 0.702070 2.455316 84 V 0.715232 2.454760 85 V 0.738837 2.561768 86 V 0.761459 2.378713 87 V 0.770352 2.348499 88 V 0.789639 2.627872 89 V 0.793588 2.416255 90 V 0.799793 2.401924 91 V 0.821826 2.505475 92 V 0.835239 2.558488 93 V 0.838110 2.622462 94 V 0.844220 2.264488 95 V 0.861948 2.492724 96 V 0.864678 2.537316 97 V 0.871783 2.744749 98 V 0.875080 2.429721 99 V 0.879740 2.381228 100 V 0.902945 2.612788 101 V 0.908208 2.562256 102 V 0.923109 2.463751 103 V 0.935557 2.570821 104 V 0.993963 2.320363 105 V 0.999756 2.224032 106 V 1.018461 2.823378 107 V 1.025832 2.281309 108 V 1.078353 3.045741 109 V 1.088652 2.880827 110 V 1.112925 2.424961 111 V 1.170724 2.972918 112 V 1.176346 2.644418 113 V 1.211800 2.394727 114 V 1.220038 2.442717 115 V 1.270451 2.581549 116 V 1.273021 2.518956 117 V 1.333383 2.569804 118 V 1.340210 2.760107 119 V 1.368243 2.511104 120 V 1.390717 2.545067 121 V 1.395703 2.530093 122 V 1.443981 2.762743 123 V 1.445315 2.544527 124 V 1.473167 2.642884 125 V 1.493644 2.868868 126 V 1.579761 2.700196 127 V 1.588827 2.664676 128 V 1.616198 2.790196 129 V 1.660909 2.818304 130 V 1.702105 2.722429 131 V 1.702621 2.852361 132 V 1.721524 2.904240 133 V 1.728059 2.815842 134 V 1.770008 3.030487 135 V 1.807111 3.092684 136 V 1.847086 3.126808 137 V 1.855553 3.082446 138 V 1.869956 3.156742 139 V 1.898869 3.153621 140 V 1.912803 3.300750 141 V 1.913935 3.395492 142 V 1.917517 3.376359 143 V 1.920854 3.235015 144 V 1.944722 3.122037 145 V 1.947652 3.280305 146 V 1.962109 3.301801 147 V 1.990305 3.120261 148 V 2.009512 3.305256 149 V 2.020478 3.181157 150 V 2.052957 3.357680 151 V 2.060651 3.367444 152 V 2.063071 3.248124 153 V 2.066988 3.309903 154 V 2.083369 3.405723 155 V 2.135271 3.449140 156 V 2.151578 3.291996 157 V 2.215363 3.392167 158 V 2.255069 3.431297 159 V 2.265861 3.392618 160 V 2.275657 3.643122 161 V 2.285593 3.218070 162 V 2.302941 3.566698 163 V 2.324670 3.643133 164 V 2.339922 3.614745 165 V 2.365280 3.543905 166 V 2.390393 3.689861 167 V 2.398205 3.364651 168 V 2.431389 3.501136 169 V 2.438144 3.603336 170 V 2.445440 3.718324 171 V 2.453002 3.622584 172 V 2.467682 3.630417 173 V 2.478330 3.672655 174 V 2.495990 3.727321 175 V 2.504694 3.548146 176 V 2.529589 3.698841 177 V 2.555530 3.710146 178 V 2.555776 3.753769 179 V 2.587244 3.715724 180 V 2.589149 3.842231 181 V 2.606489 3.754550 182 V 2.618857 3.874338 183 V 2.621330 3.940538 184 V 2.638383 3.862026 185 V 2.695901 3.896721 186 V 2.720153 3.783923 187 V 2.728796 3.993538 188 V 2.753739 4.063181 189 V 2.763156 4.142971 190 V 2.773715 4.092312 191 V 2.804544 4.050372 192 V 2.812618 4.056521 193 V 2.839252 4.440252 194 V 2.889921 4.201845 195 V 2.891914 4.131043 196 V 2.918218 4.199024 197 V 2.958982 4.314823 198 V 2.982172 4.287266 199 V 3.068717 4.546785 200 V 3.097421 4.626705 201 V 3.108405 4.908398 202 V 3.238839 4.934496 203 V 3.251733 4.767698 204 V 3.261265 5.016892 205 V 3.275623 5.054851 206 V 3.282342 5.016163 207 V 3.331334 5.082169 208 V 3.351914 5.038217 209 V 3.377295 5.029255 210 V 3.410738 5.006425 211 V 3.477609 5.272688 212 V 3.534786 5.151444 213 V 3.680645 5.934070 214 V 3.772158 5.721898 215 V 4.080089 10.862745 216 V 4.220004 10.060073 217 V 4.263220 10.555491 218 V 4.370263 10.220602 219 V 4.410491 9.977521 220 V 4.542973 10.358371 221 V 4.544817 10.032723 222 V 4.607683 10.336571 223 V 4.686443 10.274895 224 V 4.862136 10.619180 225 V 5.125842 11.863885 Total kinetic energy from orbitals= 4.958256807407D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 196.445 -0.039 177.341 1.110 0.020 130.400 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 -0.018890992 0.018634509 0.000105668 2 1 0.000644955 -0.000542094 -0.001831753 3 6 0.019672083 0.000608396 -0.006828158 4 1 -0.004588975 0.000154724 0.000220742 5 6 -0.018937302 -0.018542170 0.000143273 6 1 0.000639359 0.000547426 -0.001845429 7 6 0.019568294 -0.000634834 -0.006892245 8 1 -0.004563767 -0.000195608 0.000224680 9 6 0.000950572 0.008988911 0.012799902 10 1 0.004961593 -0.001842160 -0.004987452 11 1 -0.008795878 -0.000356090 -0.003228323 12 6 0.000925308 -0.009017901 0.012787573 13 1 -0.008789818 0.000385590 -0.003224454 14 1 0.004976020 0.001837787 -0.004971118 15 8 0.007347959 0.017407066 -0.001411498 16 6 -0.020604774 0.000034247 -0.021308991 17 1 0.007353376 -0.000004358 -0.001531049 18 1 0.000884214 -0.000013836 0.008264733 19 8 0.007317804 -0.017412113 -0.001451685 20 6 0.001721612 -0.021445838 0.021773593 21 1 0.003225211 0.005659787 -0.009309926 22 6 0.001749176 0.021422684 0.021778728 23 1 0.003233969 -0.005674124 -0.009276812 ------------------------------------------------------------------- Cartesian Forces: Max 0.021778728 RMS 0.010034280 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015184593 RMS 0.003629294 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 --- -0.04334 0.00050 0.00053 0.00207 0.00372 Eigenvalues --- 0.00742 0.01349 0.01373 0.01481 0.01577 Eigenvalues --- 0.01849 0.01955 0.02288 0.02339 0.02501 Eigenvalues --- 0.02866 0.03065 0.03283 0.03286 0.03657 Eigenvalues --- 0.04098 0.04253 0.04689 0.04953 0.05229 Eigenvalues --- 0.05241 0.05361 0.05721 0.06133 0.06362 Eigenvalues --- 0.08172 0.08386 0.08749 0.09428 0.11134 Eigenvalues --- 0.11667 0.12073 0.12669 0.15413 0.16193 Eigenvalues --- 0.16877 0.18768 0.22949 0.23776 0.25409 Eigenvalues --- 0.25937 0.27435 0.28217 0.29699 0.30201 Eigenvalues --- 0.30833 0.31892 0.33112 0.33754 0.34975 Eigenvalues --- 0.34999 0.35867 0.35956 0.38578 0.38714 Eigenvalues --- 0.40530 0.40842 0.43175 Eigenvectors required to have negative eigenvalues: R11 R6 D95 D97 R26 1 0.55326 0.55227 0.18553 -0.18551 -0.13843 D89 D76 D92 D96 D33 1 -0.13794 0.13774 0.11670 -0.11660 0.11492 RFO step: Lambda0=4.222956329D-03 Lambda=-1.42576603D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.03212983 RMS(Int)= 0.00051850 Iteration 2 RMS(Cart)= 0.00053867 RMS(Int)= 0.00021888 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05105 0.00114 0.00000 0.00259 0.00259 2.05364 R2 2.62775 0.01518 0.00000 -0.00318 -0.00343 2.62431 R3 2.65746 -0.01387 0.00000 -0.00260 -0.00313 2.65433 R4 2.05894 -0.00084 0.00000 -0.00169 -0.00169 2.05725 R5 2.84859 0.00287 0.00000 0.00807 0.00819 2.85678 R6 4.05516 0.00087 0.00000 0.17344 0.17361 4.22876 R7 2.05099 0.00116 0.00000 0.00262 0.00262 2.05361 R8 2.62816 0.01513 0.00000 -0.00337 -0.00362 2.62454 R9 2.05907 -0.00088 0.00000 -0.00177 -0.00177 2.05730 R10 2.84877 0.00287 0.00000 0.00802 0.00814 2.85691 R11 4.04996 0.00089 0.00000 0.17428 0.17445 4.22441 R12 2.09782 -0.00724 0.00000 -0.01595 -0.01595 2.08187 R13 2.09493 -0.00777 0.00000 -0.01726 -0.01711 2.07781 R14 2.91203 0.00324 0.00000 0.02042 0.02034 2.93237 R15 4.28883 0.00202 0.00000 0.05719 0.05725 4.34608 R16 2.09494 -0.00778 0.00000 -0.01726 -0.01711 2.07783 R17 2.09785 -0.00724 0.00000 -0.01596 -0.01596 2.08189 R18 4.29247 0.00201 0.00000 0.05685 0.05691 4.34938 R19 2.74467 -0.01297 0.00000 -0.03728 -0.03733 2.70734 R20 2.66881 -0.00839 0.00000 -0.02619 -0.02638 2.64243 R21 2.07412 -0.00216 0.00000 -0.00073 -0.00099 2.07312 R22 2.07527 -0.00177 0.00000 0.00064 0.00064 2.07590 R23 2.74450 -0.01297 0.00000 -0.03724 -0.03728 2.70722 R24 2.66924 -0.00840 0.00000 -0.02633 -0.02652 2.64272 R25 2.02838 0.00201 0.00000 0.00333 0.00333 2.03171 R26 2.64725 0.00395 0.00000 -0.01715 -0.01659 2.63066 R27 2.02861 0.00196 0.00000 0.00322 0.00322 2.03183 A1 2.11453 -0.00012 0.00000 -0.00873 -0.00881 2.10572 A2 2.09694 -0.00006 0.00000 -0.00189 -0.00204 2.09490 A3 2.05858 -0.00018 0.00000 0.00589 0.00566 2.06423 A4 2.10665 -0.00134 0.00000 -0.01298 -0.01342 2.09322 A5 2.09776 -0.00056 0.00000 0.00017 0.00068 2.09845 A6 1.66868 0.00668 0.00000 0.03219 0.03196 1.70064 A7 2.00371 0.00028 0.00000 0.01051 0.01046 2.01417 A8 1.71074 0.00005 0.00000 0.00561 0.00613 1.71687 A9 1.69657 -0.00308 0.00000 -0.03398 -0.03405 1.66252 A10 2.09704 -0.00006 0.00000 -0.00194 -0.00209 2.09495 A11 2.05848 -0.00019 0.00000 0.00585 0.00562 2.06410 A12 2.11450 -0.00010 0.00000 -0.00867 -0.00875 2.10575 A13 2.10624 -0.00135 0.00000 -0.01284 -0.01328 2.09296 A14 2.09738 -0.00055 0.00000 0.00026 0.00077 2.09815 A15 1.66950 0.00669 0.00000 0.03212 0.03188 1.70138 A16 2.00362 0.00027 0.00000 0.01047 0.01042 2.01404 A17 1.71097 0.00005 0.00000 0.00540 0.00592 1.71689 A18 1.69766 -0.00309 0.00000 -0.03418 -0.03425 1.66341 A19 1.88379 0.00026 0.00000 -0.00573 -0.00576 1.87802 A20 1.91820 -0.00006 0.00000 0.00347 0.00386 1.92206 A21 1.96881 -0.00113 0.00000 -0.00093 -0.00129 1.96752 A22 1.84592 -0.00037 0.00000 -0.00162 -0.00175 1.84417 A23 1.91233 0.00043 0.00000 -0.00307 -0.00280 1.90953 A24 1.93015 0.00091 0.00000 0.00746 0.00727 1.93742 A25 2.14703 -0.00057 0.00000 0.00466 0.00479 2.15181 A26 1.96890 -0.00115 0.00000 -0.00100 -0.00136 1.96754 A27 1.91818 -0.00006 0.00000 0.00343 0.00381 1.92199 A28 1.88374 0.00028 0.00000 -0.00564 -0.00568 1.87807 A29 1.93018 0.00092 0.00000 0.00750 0.00731 1.93749 A30 1.91222 0.00043 0.00000 -0.00305 -0.00277 1.90946 A31 1.84597 -0.00038 0.00000 -0.00167 -0.00179 1.84418 A32 2.14589 -0.00057 0.00000 0.00474 0.00486 2.15076 A33 1.87450 0.00018 0.00000 -0.00419 -0.00418 1.87031 A34 1.89780 -0.00031 0.00000 0.00804 0.00781 1.90561 A35 1.88854 0.00121 0.00000 0.01824 0.01788 1.90642 A36 1.86179 0.00434 0.00000 0.01031 0.01036 1.87215 A37 2.02284 -0.00533 0.00000 -0.05782 -0.05762 1.96522 A38 1.89793 -0.00032 0.00000 0.00799 0.00775 1.90568 A39 1.88857 0.00122 0.00000 0.01826 0.01789 1.90646 A40 1.07283 -0.00019 0.00000 -0.00561 -0.00580 1.06702 A41 1.81259 -0.00012 0.00000 -0.00156 -0.00157 1.81102 A42 1.81234 -0.00012 0.00000 -0.00159 -0.00160 1.81074 A43 1.87453 0.00019 0.00000 -0.00417 -0.00417 1.87036 A44 1.79121 0.00528 0.00000 0.01987 0.01972 1.81093 A45 1.53210 0.00296 0.00000 0.00534 0.00464 1.53674 A46 1.88047 -0.00065 0.00000 -0.00866 -0.00861 1.87185 A47 1.94115 0.00405 0.00000 0.03587 0.03577 1.97692 A48 1.90614 -0.00240 0.00000 -0.00171 -0.00186 1.90427 A49 2.30157 -0.00516 0.00000 -0.03951 -0.03930 2.26228 A50 1.79129 0.00530 0.00000 0.01981 0.01965 1.81094 A51 1.88131 -0.00065 0.00000 -0.00879 -0.00874 1.87257 A52 1.53369 0.00296 0.00000 0.00509 0.00438 1.53807 A53 1.90582 -0.00241 0.00000 -0.00165 -0.00180 1.90402 A54 1.94077 0.00404 0.00000 0.03588 0.03578 1.97656 A55 2.30079 -0.00516 0.00000 -0.03933 -0.03912 2.26167 D1 0.01482 -0.00296 0.00000 -0.04343 -0.04328 -0.02846 D2 -2.69923 0.00135 0.00000 -0.03972 -0.03970 -2.73893 D3 1.80878 0.00099 0.00000 -0.01951 -0.01937 1.78942 D4 -2.95353 -0.00064 0.00000 -0.01234 -0.01202 -2.96555 D5 0.61560 0.00367 0.00000 -0.00863 -0.00844 0.60716 D6 -1.15957 0.00331 0.00000 0.01158 0.01189 -1.14768 D7 0.00032 -0.00001 0.00000 -0.00014 -0.00014 0.00018 D8 -2.96965 0.00231 0.00000 0.03144 0.03173 -2.93793 D9 2.97049 -0.00231 0.00000 -0.03162 -0.03190 2.93859 D10 0.00052 0.00001 0.00000 -0.00004 -0.00004 0.00048 D11 -0.58639 -0.00319 0.00000 0.01044 0.01025 -0.57613 D12 -2.74920 -0.00352 0.00000 -0.00117 -0.00119 -2.75039 D13 1.52876 -0.00319 0.00000 0.00210 0.00207 1.53083 D14 2.95883 0.00124 0.00000 0.01928 0.01914 2.97797 D15 0.79601 0.00092 0.00000 0.00767 0.00770 0.80371 D16 -1.20921 0.00125 0.00000 0.01095 0.01095 -1.19825 D17 1.17306 0.00266 0.00000 0.02756 0.02714 1.20020 D18 -0.98975 0.00234 0.00000 0.01595 0.01570 -0.97406 D19 -2.99497 0.00267 0.00000 0.01923 0.01895 -2.97602 D20 3.02715 -0.00305 0.00000 -0.01402 -0.01409 3.01306 D21 -1.31427 0.00201 0.00000 0.02488 0.02494 -1.28933 D22 1.01652 -0.00253 0.00000 -0.01778 -0.01754 0.99899 D23 -1.12437 -0.00290 0.00000 -0.01891 -0.01890 -1.14326 D24 0.81740 0.00216 0.00000 0.01999 0.02013 0.83753 D25 -3.13499 -0.00237 0.00000 -0.02267 -0.02234 3.12585 D26 0.90743 -0.00328 0.00000 -0.01436 -0.01428 0.89315 D27 2.84920 0.00179 0.00000 0.02454 0.02475 2.87395 D28 -1.10320 -0.00275 0.00000 -0.01812 -0.01773 -1.12092 D29 2.95492 0.00063 0.00000 0.01189 0.01157 2.96649 D30 -0.61661 -0.00368 0.00000 0.00871 0.00853 -0.60808 D31 1.16027 -0.00333 0.00000 -0.01175 -0.01207 1.14820 D32 -0.01324 0.00296 0.00000 0.04308 0.04294 0.02969 D33 2.69841 -0.00134 0.00000 0.03991 0.03989 2.73830 D34 -1.80790 -0.00100 0.00000 0.01944 0.01930 -1.78860 D35 -1.52785 0.00319 0.00000 -0.00214 -0.00211 -1.52996 D36 2.75014 0.00352 0.00000 0.00111 0.00112 2.75126 D37 0.58740 0.00320 0.00000 -0.01053 -0.01035 0.57706 D38 1.20779 -0.00124 0.00000 -0.01047 -0.01048 1.19731 D39 -0.79740 -0.00091 0.00000 -0.00722 -0.00725 -0.80465 D40 -2.96014 -0.00123 0.00000 -0.01886 -0.01872 -2.97886 D41 2.99434 -0.00267 0.00000 -0.01909 -0.01881 2.97553 D42 0.98915 -0.00235 0.00000 -0.01584 -0.01558 0.97356 D43 -1.17359 -0.00266 0.00000 -0.02747 -0.02705 -1.20064 D44 -3.02774 0.00304 0.00000 0.01400 0.01407 -3.01367 D45 -1.01710 0.00251 0.00000 0.01776 0.01751 -0.99959 D46 1.31370 -0.00202 0.00000 -0.02489 -0.02495 1.28875 D47 1.12396 0.00289 0.00000 0.01878 0.01877 1.14273 D48 3.13460 0.00236 0.00000 0.02254 0.02222 -3.12637 D49 -0.81778 -0.00217 0.00000 -0.02011 -0.02025 -0.83803 D50 -0.90803 0.00328 0.00000 0.01438 0.01430 -0.89373 D51 1.10261 0.00275 0.00000 0.01814 0.01774 1.12035 D52 -2.84977 -0.00178 0.00000 -0.02451 -0.02472 -2.87449 D53 -1.72109 0.00029 0.00000 -0.02631 -0.02633 -1.74742 D54 2.53294 0.00021 0.00000 -0.02042 -0.02052 2.51242 D55 0.46398 -0.00056 0.00000 -0.01974 -0.01999 0.44399 D56 -0.00054 0.00000 0.00000 0.00008 0.00008 -0.00046 D57 2.15565 -0.00023 0.00000 0.00948 0.00964 2.16528 D58 -2.09943 0.00011 0.00000 0.01000 0.01005 -2.08938 D59 2.09842 -0.00010 0.00000 -0.00993 -0.00998 2.08844 D60 -2.02858 -0.00033 0.00000 -0.00052 -0.00042 -2.02900 D61 -0.00047 0.00000 0.00000 -0.00001 -0.00001 -0.00048 D62 -2.15668 0.00023 0.00000 -0.00940 -0.00955 -2.16622 D63 -0.00049 0.00000 0.00000 0.00001 0.00001 -0.00048 D64 2.02762 0.00033 0.00000 0.00052 0.00043 2.02805 D65 -0.50859 0.00085 0.00000 0.02446 0.02459 -0.48400 D66 1.20907 0.00074 0.00000 0.02249 0.02259 1.23166 D67 1.72280 -0.00031 0.00000 0.02610 0.02612 1.74892 D68 -0.46239 0.00056 0.00000 0.01961 0.01987 -0.44252 D69 -2.53127 -0.00022 0.00000 0.02027 0.02037 -2.51090 D70 0.50781 -0.00085 0.00000 -0.02441 -0.02454 0.48326 D71 -1.21028 -0.00074 0.00000 -0.02248 -0.02258 -1.23287 D72 1.98658 0.00029 0.00000 -0.00155 -0.00163 1.98495 D73 -2.08592 -0.00575 0.00000 -0.05611 -0.05643 -2.14236 D74 -0.05747 -0.00150 0.00000 -0.02052 -0.02055 -0.07802 D75 -1.95605 -0.00004 0.00000 0.01370 0.01368 -1.94236 D76 2.71186 -0.00638 0.00000 -0.00876 -0.00903 2.70284 D77 0.03589 0.00081 0.00000 0.01279 0.01270 0.04860 D78 -1.56449 -0.00228 0.00000 -0.00731 -0.00726 -1.57175 D79 -0.45588 -0.00252 0.00000 -0.01363 -0.01378 -0.46966 D80 2.58759 0.00012 0.00000 0.00312 0.00322 2.59081 D81 -2.58698 -0.00012 0.00000 -0.00320 -0.00330 -2.59028 D82 0.45636 0.00252 0.00000 0.01358 0.01373 0.47009 D83 1.56497 0.00228 0.00000 0.00726 0.00721 1.57218 D84 0.05789 0.00150 0.00000 0.02043 0.02046 0.07835 D85 -1.98607 -0.00029 0.00000 0.00141 0.00150 -1.98457 D86 2.08633 0.00575 0.00000 0.05600 0.05633 2.14266 D87 1.95578 0.00004 0.00000 -0.01359 -0.01358 1.94221 D88 -0.03703 -0.00081 0.00000 -0.01253 -0.01244 -0.04947 D89 -2.71045 0.00639 0.00000 0.00859 0.00884 -2.70160 D90 0.00036 -0.00001 0.00000 -0.00006 -0.00005 0.00031 D91 1.93400 0.00467 0.00000 0.01781 0.01755 1.95155 D92 -1.80754 -0.00084 0.00000 0.02283 0.02250 -1.78504 D93 -1.93293 -0.00468 0.00000 -0.01803 -0.01777 -1.95070 D94 0.00071 0.00000 0.00000 -0.00017 -0.00017 0.00055 D95 2.54236 -0.00551 0.00000 0.00486 0.00478 2.54715 D96 1.80553 0.00083 0.00000 -0.02242 -0.02209 1.78344 D97 -2.54401 0.00551 0.00000 -0.00455 -0.00448 -2.54850 D98 -0.00236 0.00000 0.00000 0.00047 0.00046 -0.00190 Item Value Threshold Converged? Maximum Force 0.015185 0.000450 NO RMS Force 0.003629 0.000300 NO Maximum Displacement 0.122333 0.001800 NO RMS Displacement 0.032131 0.001200 NO Predicted change in Energy=-5.072678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.073447 -0.700389 -0.678270 2 1 0 -2.658808 -1.242837 -1.415908 3 6 0 -1.136027 -1.359928 0.105831 4 1 0 -1.001433 -2.435271 0.002507 5 6 0 -2.072224 0.704223 -0.676580 6 1 0 -2.656746 1.249506 -1.412768 7 6 0 -1.133134 1.360131 0.108780 8 1 0 -0.997424 2.435649 0.008489 9 6 0 -0.708649 0.774042 1.436140 10 1 0 -1.411264 1.139812 2.201801 11 1 0 0.276663 1.167014 1.725457 12 6 0 -0.709963 -0.777698 1.434307 13 1 0 0.274801 -1.173091 1.722214 14 1 0 -1.412861 -1.144014 2.199466 15 8 0 1.746318 -1.153917 -0.211844 16 6 0 2.383922 -0.001191 0.351370 17 1 0 2.236042 -0.002484 1.438405 18 1 0 3.445744 -0.001268 0.069797 19 8 0 1.747192 1.153297 -0.209053 20 6 0 0.689619 -0.695000 -1.004343 21 1 0 0.417743 -1.379474 -1.787600 22 6 0 0.689756 0.697084 -1.002407 23 1 0 0.419350 1.383325 -1.784710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086742 0.000000 3 C 1.388727 2.155983 0.000000 4 H 2.149997 2.486099 1.088648 0.000000 5 C 1.404613 2.163731 2.397780 3.385878 0.000000 6 H 2.163750 2.492346 3.380514 4.280262 1.086726 7 C 2.397786 3.380502 2.720062 3.799173 1.388846 8 H 3.385882 4.280229 3.799354 4.870925 2.149965 9 C 2.916736 4.000638 2.550726 3.527140 2.515511 10 H 3.481326 4.507904 3.273766 4.217354 2.985244 11 H 3.845532 4.928747 3.317275 4.192677 3.391346 12 C 2.515561 3.483974 1.511744 2.209650 2.916793 13 H 3.391170 4.296363 2.153610 2.485812 3.845392 14 H 2.985723 3.825321 2.122867 2.581327 3.481721 15 O 3.874771 4.567583 2.907107 3.039400 4.271993 16 C 4.627869 5.485807 3.781070 4.184146 4.627259 17 H 4.851708 5.800442 3.871595 4.296684 4.851159 18 H 5.613363 6.404246 4.779108 5.070136 5.612732 19 O 4.272423 5.158565 3.837760 4.525209 3.874040 20 C 2.782244 3.417817 2.237766 2.627155 3.113362 21 H 2.810302 3.101934 2.449421 2.516594 3.431632 22 C 3.113404 3.891935 2.965294 3.698866 2.781141 23 H 3.432217 4.062979 3.676790 4.449095 2.810173 6 7 8 9 10 6 H 0.000000 7 C 2.156094 0.000000 8 H 2.486012 1.088675 0.000000 9 C 3.483881 1.511811 2.209641 0.000000 10 H 3.824705 2.122883 2.580905 1.101677 0.000000 11 H 4.296528 2.153711 2.486104 1.099532 1.754064 12 C 4.000669 2.550766 3.527206 1.551741 2.181219 13 H 4.928595 3.317026 4.192661 2.200077 2.902127 14 H 4.508262 3.274135 4.217458 2.181174 2.283828 15 O 5.158065 3.835946 4.523456 3.529836 4.588812 16 C 5.484957 3.779118 4.182016 3.367745 4.373720 17 H 5.799659 3.869880 4.294700 3.045357 3.897493 18 H 6.403344 4.777138 5.067944 4.441506 5.425683 19 O 4.566493 2.905182 3.037214 2.980210 3.973443 20 C 3.891795 2.963955 3.697689 3.173199 4.249659 21 H 4.062576 3.675176 4.447898 4.037188 5.060375 22 C 3.416525 2.235463 2.625090 2.812111 3.857102 23 H 3.101389 2.448683 2.515988 3.466624 4.393485 11 12 13 14 15 11 H 0.000000 12 C 2.200023 0.000000 13 H 2.340107 1.099539 0.000000 14 H 2.901728 1.101691 1.754086 0.000000 15 O 3.361509 2.980716 2.430290 3.974283 0.000000 16 C 2.773691 3.368655 2.775059 4.374593 1.432663 17 H 2.299845 3.046295 2.301593 3.898307 2.070977 18 H 3.761538 4.442367 3.762782 5.426546 2.072672 19 O 2.430015 3.530862 3.363006 4.589612 2.307216 20 C 3.330080 2.812948 2.799063 3.858293 1.398311 21 H 4.341207 3.466199 3.518781 4.393546 2.073402 22 C 2.798700 3.173604 3.330660 4.250015 2.273217 23 H 3.519719 4.038247 4.342196 5.061433 3.266856 16 17 18 19 20 16 C 0.000000 17 H 1.097049 0.000000 18 H 1.098521 1.826601 0.000000 19 O 1.432600 2.070972 2.072644 0.000000 20 C 2.278155 2.972881 3.038300 2.273136 0.000000 21 H 3.215698 3.950876 3.810271 3.267136 1.075134 22 C 2.278266 2.972870 3.038550 1.398468 1.392085 23 H 3.215473 3.950862 3.809902 2.073348 2.236393 21 22 23 21 H 0.000000 22 C 2.236652 0.000000 23 H 2.762802 1.075196 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 -2.069261 -0.700662 -0.707851 2 1 0 -2.644177 -1.243252 -1.453556 3 6 0 -1.142858 -1.360021 0.089386 4 1 0 -1.006727 -2.435362 -0.011917 5 6 0 -2.068196 0.703949 -0.706307 6 1 0 -2.642396 1.249091 -1.450678 7 6 0 -1.140265 1.360039 0.092057 8 1 0 -1.003265 2.435558 -0.006447 9 6 0 -0.734365 0.774144 1.425303 10 1 0 -1.447675 1.139935 2.181001 11 1 0 0.246759 1.167244 1.728353 12 6 0 -0.735506 -0.777596 1.423633 13 1 0 0.245164 -1.172861 1.725357 14 1 0 -1.449022 -1.143892 2.178911 15 8 0 1.743636 -1.153768 -0.187893 16 6 0 2.373176 -0.000916 0.384064 17 1 0 2.210078 -0.002097 1.468921 18 1 0 3.438839 -0.000922 0.117398 19 8 0 1.744252 1.153447 -0.185360 20 6 0 0.698101 -0.695044 -0.995175 21 1 0 0.437293 -1.379635 -1.782085 22 6 0 0.698079 0.697039 -0.993400 23 1 0 0.438597 1.383165 -1.779495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9071154 1.0594375 0.9901158 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3733952245 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= 225 RedAO= T EigKep= 8.59D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\exo ts b3lyp 631g d optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000059 0.006063 -0.000045 Ang= 0.69 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. 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) = -500.504731887 A.U. after 13 cycles NFock= 13 Conv=0.50D-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 -0.008176811 0.005889871 0.001091037 2 1 0.000667958 -0.000146876 -0.000990194 3 6 0.008462694 0.000417825 -0.003578393 4 1 -0.002411575 -0.000092757 0.000489695 5 6 -0.008196858 -0.005861501 0.001104824 6 1 0.000667238 0.000148430 -0.000996168 7 6 0.008404533 -0.000415817 -0.003586891 8 1 -0.002390638 0.000078340 0.000487854 9 6 -0.000176418 0.002786252 0.004856405 10 1 0.001560894 -0.000608385 -0.001517735 11 1 -0.003354536 0.000525399 -0.001849442 12 6 -0.000190526 -0.002800394 0.004851248 13 1 -0.003348197 -0.000505029 -0.001847535 14 1 0.001567940 0.000603389 -0.001511507 15 8 0.003943533 0.005643231 -0.001330552 16 6 -0.007000843 0.000012113 -0.007649188 17 1 0.003876573 -0.000006887 0.000274652 18 1 0.000487661 -0.000005840 0.003696798 19 8 0.003934837 -0.005642708 -0.001339484 20 6 -0.000615197 -0.009511782 0.008771502 21 1 0.001436657 0.002887918 -0.004099239 22 6 -0.000574759 0.009494821 0.008759085 23 1 0.001425841 -0.002889611 -0.004086771 ------------------------------------------------------------------- Cartesian Forces: Max 0.009511782 RMS 0.004021050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005605874 RMS 0.001382088 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 --- -0.04196 0.00050 0.00053 0.00207 0.00372 Eigenvalues --- 0.00743 0.01361 0.01372 0.01481 0.01571 Eigenvalues --- 0.01813 0.01955 0.02287 0.02332 0.02500 Eigenvalues --- 0.02862 0.03065 0.03283 0.03285 0.03657 Eigenvalues --- 0.04077 0.04251 0.04688 0.04963 0.05228 Eigenvalues --- 0.05242 0.05359 0.05575 0.06133 0.06361 Eigenvalues --- 0.08169 0.08343 0.08766 0.09376 0.11128 Eigenvalues --- 0.11662 0.12065 0.12665 0.15411 0.16197 Eigenvalues --- 0.16874 0.18780 0.22946 0.23773 0.25403 Eigenvalues --- 0.25928 0.27433 0.28213 0.29686 0.30200 Eigenvalues --- 0.30817 0.31890 0.33143 0.33767 0.34975 Eigenvalues --- 0.35000 0.35866 0.35956 0.38578 0.38713 Eigenvalues --- 0.40526 0.40841 0.43120 Eigenvectors required to have negative eigenvalues: R11 R6 D97 D95 D89 1 -0.55673 -0.55583 0.18166 -0.18165 0.14246 D76 R26 D92 D96 D33 1 -0.14232 0.13466 -0.11339 0.11333 -0.11045 RFO step: Lambda0=6.985366794D-04 Lambda=-3.61655632D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02707916 RMS(Int)= 0.00035384 Iteration 2 RMS(Cart)= 0.00034721 RMS(Int)= 0.00016647 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05364 0.00039 0.00000 0.00137 0.00137 2.05502 R2 2.62431 0.00561 0.00000 -0.00430 -0.00443 2.61989 R3 2.65433 -0.00451 0.00000 0.00331 0.00305 2.65738 R4 2.05725 -0.00025 0.00000 -0.00057 -0.00057 2.05668 R5 2.85678 0.00117 0.00000 0.00491 0.00495 2.86173 R6 4.22876 0.00087 0.00000 0.12267 0.12280 4.35156 R7 2.05361 0.00039 0.00000 0.00140 0.00140 2.05502 R8 2.62454 0.00559 0.00000 -0.00451 -0.00463 2.61991 R9 2.05730 -0.00027 0.00000 -0.00062 -0.00062 2.05668 R10 2.85691 0.00117 0.00000 0.00481 0.00485 2.86176 R11 4.22441 0.00089 0.00000 0.12525 0.12539 4.34980 R12 2.08187 -0.00225 0.00000 -0.00710 -0.00710 2.07477 R13 2.07781 -0.00233 0.00000 -0.00870 -0.00870 2.06912 R14 2.93237 0.00126 0.00000 0.01148 0.01141 2.94378 R15 4.34608 0.00151 0.00000 0.07175 0.07175 4.41783 R16 2.07783 -0.00233 0.00000 -0.00871 -0.00871 2.06911 R17 2.08189 -0.00225 0.00000 -0.00712 -0.00712 2.07477 R18 4.34938 0.00150 0.00000 0.07041 0.07040 4.41978 R19 2.70734 -0.00386 0.00000 -0.01447 -0.01457 2.69277 R20 2.64243 -0.00209 0.00000 -0.01121 -0.01120 2.63123 R21 2.07312 -0.00053 0.00000 0.00220 0.00206 2.07519 R22 2.07590 -0.00048 0.00000 0.00040 0.00040 2.07631 R23 2.70722 -0.00386 0.00000 -0.01438 -0.01449 2.69273 R24 2.64272 -0.00209 0.00000 -0.01145 -0.01144 2.63128 R25 2.03171 0.00078 0.00000 0.00264 0.00264 2.03434 R26 2.63066 0.00233 0.00000 -0.00762 -0.00721 2.62345 R27 2.03183 0.00077 0.00000 0.00253 0.00253 2.03435 A1 2.10572 -0.00009 0.00000 -0.00654 -0.00675 2.09897 A2 2.09490 0.00001 0.00000 -0.00319 -0.00346 2.09144 A3 2.06423 -0.00013 0.00000 0.00325 0.00313 2.06736 A4 2.09322 -0.00069 0.00000 -0.01207 -0.01251 2.08071 A5 2.09845 -0.00032 0.00000 0.00058 0.00081 2.09926 A6 1.70064 0.00289 0.00000 0.02323 0.02311 1.72375 A7 2.01417 0.00022 0.00000 0.00485 0.00495 2.01912 A8 1.71687 0.00019 0.00000 0.01689 0.01712 1.73399 A9 1.66252 -0.00129 0.00000 -0.02481 -0.02478 1.63774 A10 2.09495 0.00001 0.00000 -0.00325 -0.00351 2.09144 A11 2.06410 -0.00014 0.00000 0.00333 0.00321 2.06731 A12 2.10575 -0.00008 0.00000 -0.00655 -0.00676 2.09898 A13 2.09296 -0.00069 0.00000 -0.01183 -0.01226 2.08070 A14 2.09815 -0.00031 0.00000 0.00076 0.00099 2.09915 A15 1.70138 0.00289 0.00000 0.02277 0.02264 1.72402 A16 2.01404 0.00021 0.00000 0.00492 0.00502 2.01905 A17 1.71689 0.00019 0.00000 0.01661 0.01683 1.73373 A18 1.66341 -0.00129 0.00000 -0.02527 -0.02523 1.63818 A19 1.87802 0.00004 0.00000 -0.00056 -0.00060 1.87743 A20 1.92206 0.00002 0.00000 -0.00781 -0.00757 1.91448 A21 1.96752 -0.00037 0.00000 -0.00015 -0.00032 1.96720 A22 1.84417 -0.00013 0.00000 -0.00024 -0.00030 1.84387 A23 1.90953 0.00016 0.00000 -0.00218 -0.00202 1.90751 A24 1.93742 0.00029 0.00000 0.01060 0.01047 1.94789 A25 2.15181 0.00004 0.00000 0.00452 0.00431 2.15613 A26 1.96754 -0.00038 0.00000 -0.00019 -0.00037 1.96717 A27 1.92199 0.00002 0.00000 -0.00782 -0.00758 1.91441 A28 1.87807 0.00005 0.00000 -0.00052 -0.00056 1.87751 A29 1.93749 0.00029 0.00000 0.01058 0.01044 1.94793 A30 1.90946 0.00016 0.00000 -0.00211 -0.00195 1.90750 A31 1.84418 -0.00013 0.00000 -0.00026 -0.00032 1.84386 A32 2.15076 0.00004 0.00000 0.00494 0.00474 2.15550 A33 1.87031 0.00010 0.00000 -0.00280 -0.00295 1.86737 A34 1.90561 -0.00010 0.00000 0.01104 0.01109 1.91671 A35 1.90642 0.00050 0.00000 0.01034 0.01027 1.91669 A36 1.87215 0.00157 0.00000 0.00299 0.00265 1.87480 A37 1.96522 -0.00218 0.00000 -0.04354 -0.04351 1.92171 A38 1.90568 -0.00010 0.00000 0.01096 0.01101 1.91670 A39 1.90646 0.00050 0.00000 0.01032 0.01024 1.91670 A40 1.06702 -0.00022 0.00000 -0.00694 -0.00704 1.05998 A41 1.81102 -0.00016 0.00000 -0.00350 -0.00349 1.80753 A42 1.81074 -0.00016 0.00000 -0.00350 -0.00348 1.80726 A43 1.87036 0.00011 0.00000 -0.00284 -0.00299 1.86737 A44 1.81093 0.00227 0.00000 0.03100 0.03093 1.84186 A45 1.53674 0.00138 0.00000 0.00864 0.00814 1.54488 A46 1.87185 -0.00033 0.00000 -0.00615 -0.00613 1.86572 A47 1.97692 0.00165 0.00000 0.02258 0.02208 1.99900 A48 1.90427 -0.00093 0.00000 -0.00078 -0.00103 1.90324 A49 2.26228 -0.00235 0.00000 -0.03766 -0.03748 2.22480 A50 1.81094 0.00227 0.00000 0.03081 0.03073 1.84166 A51 1.87257 -0.00033 0.00000 -0.00664 -0.00663 1.86594 A52 1.53807 0.00138 0.00000 0.00774 0.00722 1.54529 A53 1.90402 -0.00094 0.00000 -0.00058 -0.00080 1.90322 A54 1.97656 0.00165 0.00000 0.02280 0.02234 1.99890 A55 2.26167 -0.00235 0.00000 -0.03721 -0.03703 2.22464 D1 -0.02846 -0.00158 0.00000 -0.05886 -0.05867 -0.08712 D2 -2.73893 0.00045 0.00000 -0.04247 -0.04246 -2.78139 D3 1.78942 0.00026 0.00000 -0.02762 -0.02760 1.76181 D4 -2.96555 -0.00043 0.00000 -0.02283 -0.02253 -2.98808 D5 0.60716 0.00160 0.00000 -0.00644 -0.00632 0.60084 D6 -1.14768 0.00142 0.00000 0.00842 0.00853 -1.13915 D7 0.00018 0.00000 0.00000 -0.00020 -0.00020 -0.00001 D8 -2.93793 0.00116 0.00000 0.03589 0.03606 -2.90187 D9 2.93859 -0.00116 0.00000 -0.03641 -0.03658 2.90201 D10 0.00048 0.00000 0.00000 -0.00033 -0.00032 0.00016 D11 -0.57613 -0.00144 0.00000 0.00725 0.00713 -0.56901 D12 -2.75039 -0.00157 0.00000 -0.00051 -0.00049 -2.75088 D13 1.53083 -0.00145 0.00000 0.00414 0.00409 1.53492 D14 2.97797 0.00070 0.00000 0.02689 0.02688 3.00485 D15 0.80371 0.00058 0.00000 0.01914 0.01927 0.82298 D16 -1.19825 0.00070 0.00000 0.02378 0.02384 -1.17441 D17 1.20020 0.00110 0.00000 0.01948 0.01927 1.21947 D18 -0.97406 0.00097 0.00000 0.01173 0.01165 -0.96240 D19 -2.97602 0.00109 0.00000 0.01637 0.01623 -2.95979 D20 3.01306 -0.00119 0.00000 -0.00096 -0.00105 3.01200 D21 -1.28933 0.00102 0.00000 0.02667 0.02670 -1.26262 D22 0.99899 -0.00105 0.00000 -0.01176 -0.01163 0.98735 D23 -1.14326 -0.00112 0.00000 -0.00346 -0.00334 -1.14661 D24 0.83753 0.00109 0.00000 0.02417 0.02442 0.86195 D25 3.12585 -0.00098 0.00000 -0.01426 -0.01392 3.11193 D26 0.89315 -0.00114 0.00000 -0.00072 -0.00071 0.89244 D27 2.87395 0.00107 0.00000 0.02691 0.02705 2.90099 D28 -1.12092 -0.00099 0.00000 -0.01152 -0.01129 -1.13221 D29 2.96649 0.00042 0.00000 0.02205 0.02176 2.98825 D30 -0.60808 -0.00160 0.00000 0.00702 0.00691 -0.60117 D31 1.14820 -0.00143 0.00000 -0.00862 -0.00873 1.13947 D32 0.02969 0.00158 0.00000 0.05796 0.05778 0.08747 D33 2.73830 -0.00045 0.00000 0.04294 0.04292 2.78123 D34 -1.78860 -0.00027 0.00000 0.02729 0.02728 -1.76131 D35 -1.52996 0.00145 0.00000 -0.00455 -0.00451 -1.53447 D36 2.75126 0.00157 0.00000 0.00009 0.00007 2.75133 D37 0.57706 0.00145 0.00000 -0.00774 -0.00762 0.56943 D38 1.19731 -0.00069 0.00000 -0.02287 -0.02293 1.17438 D39 -0.80465 -0.00057 0.00000 -0.01823 -0.01836 -0.82301 D40 -2.97886 -0.00070 0.00000 -0.02605 -0.02605 -3.00491 D41 2.97553 -0.00109 0.00000 -0.01600 -0.01585 2.95968 D42 0.97356 -0.00097 0.00000 -0.01136 -0.01128 0.96228 D43 -1.20064 -0.00109 0.00000 -0.01918 -0.01897 -1.21961 D44 -3.01367 0.00119 0.00000 0.00108 0.00117 -3.01250 D45 -0.99959 0.00104 0.00000 0.01184 0.01171 -0.98787 D46 1.28875 -0.00102 0.00000 -0.02658 -0.02662 1.26213 D47 1.14273 0.00112 0.00000 0.00350 0.00339 1.14613 D48 -3.12637 0.00097 0.00000 0.01427 0.01394 -3.11243 D49 -0.83803 -0.00109 0.00000 -0.02416 -0.02440 -0.86243 D50 -0.89373 0.00114 0.00000 0.00084 0.00083 -0.89290 D51 1.12035 0.00099 0.00000 0.01161 0.01138 1.13173 D52 -2.87449 -0.00107 0.00000 -0.02682 -0.02696 -2.90145 D53 -1.74742 -0.00022 0.00000 -0.02866 -0.02869 -1.77611 D54 2.51242 -0.00021 0.00000 -0.02404 -0.02414 2.48828 D55 0.44399 -0.00048 0.00000 -0.02689 -0.02711 0.41688 D56 -0.00046 0.00000 0.00000 0.00023 0.00024 -0.00022 D57 2.16528 -0.00003 0.00000 -0.00211 -0.00202 2.16326 D58 -2.08938 0.00008 0.00000 0.00246 0.00251 -2.08687 D59 2.08844 -0.00008 0.00000 -0.00205 -0.00210 2.08634 D60 -2.02900 -0.00011 0.00000 -0.00440 -0.00436 -2.03336 D61 -0.00048 0.00000 0.00000 0.00017 0.00017 -0.00030 D62 -2.16622 0.00003 0.00000 0.00251 0.00243 -2.16379 D63 -0.00048 0.00000 0.00000 0.00017 0.00017 -0.00031 D64 2.02805 0.00010 0.00000 0.00474 0.00470 2.03275 D65 -0.48400 0.00062 0.00000 0.03278 0.03276 -0.45124 D66 1.23166 0.00049 0.00000 0.02941 0.02941 1.26107 D67 1.74892 0.00022 0.00000 0.02797 0.02800 1.77692 D68 -0.44252 0.00048 0.00000 0.02629 0.02652 -0.41600 D69 -2.51090 0.00021 0.00000 0.02338 0.02349 -2.48741 D70 0.48326 -0.00062 0.00000 -0.03248 -0.03246 0.45080 D71 -1.23287 -0.00049 0.00000 -0.02911 -0.02910 -1.26197 D72 1.98495 -0.00030 0.00000 -0.02226 -0.02228 1.96267 D73 -2.14236 -0.00275 0.00000 -0.06247 -0.06253 -2.20488 D74 -0.07802 -0.00100 0.00000 -0.04292 -0.04308 -0.12111 D75 -1.94236 0.00022 0.00000 0.01922 0.01916 -1.92320 D76 2.70284 -0.00280 0.00000 -0.01054 -0.01109 2.69175 D77 0.04860 0.00056 0.00000 0.02703 0.02706 0.07565 D78 -1.57175 -0.00075 0.00000 -0.00397 -0.00394 -1.57569 D79 -0.46966 -0.00102 0.00000 -0.01225 -0.01229 -0.48196 D80 2.59081 0.00014 0.00000 0.00402 0.00407 2.59488 D81 -2.59028 -0.00014 0.00000 -0.00425 -0.00429 -2.59457 D82 0.47009 0.00102 0.00000 0.01211 0.01216 0.48225 D83 1.57218 0.00075 0.00000 0.00383 0.00380 1.57598 D84 0.07835 0.00100 0.00000 0.04265 0.04282 0.12117 D85 -1.98457 0.00030 0.00000 0.02195 0.02196 -1.96261 D86 2.14266 0.00275 0.00000 0.06222 0.06228 2.20494 D87 1.94221 -0.00022 0.00000 -0.01910 -0.01904 1.92317 D88 -0.04947 -0.00056 0.00000 -0.02634 -0.02636 -0.07583 D89 -2.70160 0.00280 0.00000 0.00965 0.01016 -2.69144 D90 0.00031 0.00000 0.00000 -0.00007 -0.00006 0.00025 D91 1.95155 0.00202 0.00000 0.03207 0.03189 1.98344 D92 -1.78504 -0.00044 0.00000 0.01380 0.01375 -1.77128 D93 -1.95070 -0.00203 0.00000 -0.03258 -0.03239 -1.98309 D94 0.00055 0.00000 0.00000 -0.00044 -0.00044 0.00011 D95 2.54715 -0.00247 0.00000 -0.01871 -0.01858 2.52857 D96 1.78344 0.00045 0.00000 -0.01237 -0.01233 1.77111 D97 -2.54850 0.00247 0.00000 0.01977 0.01962 -2.52888 D98 -0.00190 0.00001 0.00000 0.00150 0.00148 -0.00042 Item Value Threshold Converged? Maximum Force 0.005606 0.000450 NO RMS Force 0.001382 0.000300 NO Maximum Displacement 0.116331 0.001800 NO RMS Displacement 0.027038 0.001200 NO Predicted change in Energy=-1.616998D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111816 -0.701144 -0.659150 2 1 0 -2.679433 -1.240735 -1.413630 3 6 0 -1.169212 -1.363290 0.112292 4 1 0 -1.062622 -2.441670 0.011142 5 6 0 -2.110785 0.705080 -0.657390 6 1 0 -2.677597 1.247390 -1.410522 7 6 0 -1.167057 1.363848 0.115586 8 1 0 -1.058984 2.442343 0.017260 9 6 0 -0.719110 0.777194 1.437902 10 1 0 -1.408602 1.139442 2.211728 11 1 0 0.263348 1.179367 1.706050 12 6 0 -0.720171 -0.780586 1.435966 13 1 0 0.261802 -1.184805 1.702804 14 1 0 -1.409928 -1.143809 2.209102 15 8 0 1.796271 -1.149022 -0.231842 16 6 0 2.414202 -0.001411 0.344045 17 1 0 2.261569 -0.002631 1.431526 18 1 0 3.488461 -0.001585 0.113428 19 8 0 1.797216 1.148046 -0.229111 20 6 0 0.730538 -0.693273 -1.003360 21 1 0 0.452381 -1.347102 -1.812094 22 6 0 0.731039 0.694995 -1.001653 23 1 0 0.453659 1.350880 -1.808994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087468 0.000000 3 C 1.386385 2.150402 0.000000 4 H 2.139984 2.467043 1.088346 0.000000 5 C 1.406225 2.163667 2.399400 3.383432 0.000000 6 H 2.163667 2.488128 3.377846 4.270649 1.087467 7 C 2.399370 3.377815 2.727141 3.808384 1.386394 8 H 3.383415 4.270640 3.808415 4.884019 2.139982 9 C 2.919374 4.005764 2.557637 3.537617 2.516388 10 H 3.481983 4.519234 3.275455 4.217422 2.985560 11 H 3.843422 4.924353 3.325266 4.212222 3.383386 12 C 2.516446 3.488645 1.514363 2.215084 2.919443 13 H 3.383315 4.285575 2.146948 2.489082 3.843351 14 H 2.985878 3.839951 2.121963 2.576061 3.482293 15 O 3.956808 4.630007 2.993064 3.146943 4.345557 16 C 4.688376 5.529056 3.840479 4.260750 4.688018 17 H 4.897483 5.834493 3.919442 4.360808 4.897132 18 H 5.696435 6.473818 4.852645 5.164962 5.696059 19 O 4.345684 5.210542 3.901674 4.595918 3.956276 20 C 2.863131 3.477921 2.302749 2.702134 3.185624 21 H 2.884727 3.158852 2.516563 2.611035 3.480605 22 C 3.185646 3.943107 3.014691 3.752551 2.862618 23 H 3.480604 4.085223 3.700239 4.471626 2.884376 6 7 8 9 10 6 H 0.000000 7 C 2.150418 0.000000 8 H 2.467060 1.088347 0.000000 9 C 3.488593 1.514378 2.215053 0.000000 10 H 3.839622 2.121913 2.575942 1.097920 0.000000 11 H 4.285651 2.147014 2.489113 1.094929 1.747204 12 C 4.005833 2.557677 3.537626 1.557781 2.182258 13 H 4.924271 3.325137 4.212095 2.209480 2.907126 14 H 4.519568 3.275689 4.217561 2.182254 2.283253 15 O 5.210333 3.900838 4.594827 3.581270 4.634578 16 C 5.528511 3.839472 4.259313 3.408870 4.404954 17 H 5.833965 3.918474 4.359371 3.081009 3.922143 18 H 6.473225 4.851625 5.163457 4.479329 5.448489 19 O 4.629207 2.992040 3.145438 3.041112 4.029273 20 C 3.943011 3.014077 3.751819 3.197423 4.274524 21 H 4.085268 3.699701 4.471091 4.055552 5.083041 22 C 3.477228 2.301816 2.701035 2.839211 3.886054 23 H 3.158205 2.516128 2.610476 3.499548 4.436094 11 12 13 14 15 11 H 0.000000 12 C 2.209450 0.000000 13 H 2.364175 1.094928 0.000000 14 H 2.906899 1.097923 1.747198 0.000000 15 O 3.395095 3.041350 2.469560 4.029633 0.000000 16 C 2.806326 3.409355 2.807040 4.405392 1.424954 17 H 2.337813 3.081559 2.338845 3.922601 2.073043 18 H 3.785822 4.479792 3.786483 5.448921 2.073482 19 O 2.469530 3.581807 3.395878 4.635004 2.297070 20 C 3.326552 2.839453 2.790097 3.886449 1.392385 21 H 4.335449 3.499388 3.523800 4.436163 2.083860 22 C 2.790162 3.197708 3.326848 4.274796 2.264448 23 H 3.524368 4.055957 4.335808 5.083456 3.246463 16 17 18 19 20 16 C 0.000000 17 H 1.098141 0.000000 18 H 1.098734 1.800735 0.000000 19 O 1.424932 2.073016 2.073474 0.000000 20 C 2.264707 2.957991 3.054798 2.264448 0.000000 21 H 3.210695 3.949916 3.838728 3.246565 1.076529 22 C 2.264712 2.957966 3.054833 1.392412 1.388269 23 H 3.210606 3.949873 3.838605 2.083823 2.214558 21 22 23 21 H 0.000000 22 C 2.214639 0.000000 23 H 2.697984 1.076534 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 -2.104476 -0.702207 -0.714498 2 1 0 -2.651888 -1.242461 -1.483297 3 6 0 -1.182296 -1.363560 0.081906 4 1 0 -1.072762 -2.441972 -0.015702 5 6 0 -2.103908 0.704018 -0.713628 6 1 0 -2.650873 1.245666 -1.481764 7 6 0 -1.181038 1.363580 0.083477 8 1 0 -1.070734 2.442046 -0.012675 9 6 0 -0.767857 0.777918 1.417502 10 1 0 -1.477575 1.140448 2.172685 11 1 0 0.207087 1.180571 1.711140 12 6 0 -0.768405 -0.779863 1.416554 13 1 0 0.206328 -1.183603 1.709396 14 1 0 -1.478154 -1.142805 2.171514 15 8 0 1.791150 -1.148584 -0.184237 16 6 0 2.393377 -0.000409 0.406958 17 1 0 2.212189 -0.000976 1.490048 18 1 0 3.473331 -0.000395 0.204682 19 8 0 1.791342 1.148486 -0.182979 20 6 0 0.745947 -0.693666 -0.983821 21 1 0 0.489356 -1.348103 -1.799166 22 6 0 0.745991 0.694602 -0.983006 23 1 0 0.489752 1.349880 -1.797792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9111101 1.0259437 0.9602822 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.3316893076 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= 225 RedAO= T EigKep= 9.65D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\exo ts b3lyp 631g d optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000271 0.005013 -0.000091 Ang= 0.58 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. 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) = -500.506453096 A.U. after 13 cycles NFock= 13 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 -0.001257147 0.000217263 0.000020225 2 1 0.000001440 0.000008676 -0.000051597 3 6 0.000903680 -0.000056922 -0.000516918 4 1 -0.000276382 -0.000079754 0.000317224 5 6 -0.001275582 -0.000220399 0.000008628 6 1 0.000000804 -0.000008945 -0.000051066 7 6 0.000907708 0.000069528 -0.000508858 8 1 -0.000277929 0.000079775 0.000317458 9 6 -0.000443273 -0.000049197 0.000435758 10 1 0.000003069 -0.000011690 0.000039954 11 1 -0.000211520 0.000221405 -0.000415141 12 6 -0.000445089 0.000044727 0.000427013 13 1 -0.000204972 -0.000213689 -0.000411733 14 1 0.000001186 0.000009580 0.000039357 15 8 0.001304378 0.000042403 -0.000322978 16 6 0.000119511 -0.000000771 -0.000634463 17 1 0.000231912 -0.000004506 0.000346724 18 1 0.000046041 -0.000001115 0.000213752 19 8 0.001312834 -0.000044135 -0.000326742 20 6 -0.000467029 -0.001293687 0.001050033 21 1 0.000250835 0.000351370 -0.000513492 22 6 -0.000472201 0.001289403 0.001054668 23 1 0.000247727 -0.000349323 -0.000517805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312834 RMS 0.000515300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000965861 RMS 0.000239188 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 --- -0.04115 0.00051 0.00053 0.00207 0.00372 Eigenvalues --- 0.00743 0.01372 0.01417 0.01480 0.01525 Eigenvalues --- 0.01766 0.01954 0.02286 0.02329 0.02499 Eigenvalues --- 0.02856 0.03064 0.03278 0.03283 0.03656 Eigenvalues --- 0.04036 0.04248 0.04685 0.04972 0.05224 Eigenvalues --- 0.05234 0.05356 0.05420 0.06137 0.06359 Eigenvalues --- 0.08160 0.08286 0.08770 0.09301 0.11109 Eigenvalues --- 0.11645 0.12039 0.12653 0.15403 0.16188 Eigenvalues --- 0.16865 0.18769 0.22900 0.23766 0.25389 Eigenvalues --- 0.25894 0.27431 0.28194 0.29664 0.30200 Eigenvalues --- 0.30799 0.31879 0.33143 0.33761 0.34975 Eigenvalues --- 0.35000 0.35866 0.35955 0.38577 0.38712 Eigenvalues --- 0.40518 0.40824 0.43034 Eigenvectors required to have negative eigenvalues: R11 R6 D97 D95 D76 1 0.55879 0.55828 -0.17884 0.17870 0.14481 D89 R26 D96 D92 D5 1 -0.14476 -0.13278 -0.11104 0.11089 -0.10569 RFO step: Lambda0=2.228990326D-06 Lambda=-2.07039406D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00847061 RMS(Int)= 0.00008593 Iteration 2 RMS(Cart)= 0.00007841 RMS(Int)= 0.00004923 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05502 0.00003 0.00000 0.00009 0.00009 2.05511 R2 2.61989 0.00095 0.00000 0.00051 0.00051 2.62040 R3 2.65738 -0.00006 0.00000 0.00182 0.00182 2.65920 R4 2.05668 0.00002 0.00000 0.00010 0.00010 2.05678 R5 2.86173 0.00008 0.00000 0.00078 0.00074 2.86247 R6 4.35156 0.00063 0.00000 0.02075 0.02077 4.37233 R7 2.05502 0.00003 0.00000 0.00010 0.00010 2.05511 R8 2.61991 0.00097 0.00000 0.00045 0.00045 2.62036 R9 2.05668 0.00002 0.00000 0.00010 0.00010 2.05678 R10 2.86176 0.00009 0.00000 0.00072 0.00068 2.86244 R11 4.34980 0.00063 0.00000 0.02266 0.02268 4.37249 R12 2.07477 0.00002 0.00000 0.00014 0.00014 2.07490 R13 2.06912 0.00016 0.00000 -0.00016 -0.00022 2.06890 R14 2.94378 -0.00003 0.00000 0.00034 0.00029 2.94407 R15 4.41783 0.00049 0.00000 -0.00803 -0.00804 4.40979 R16 2.06911 0.00016 0.00000 -0.00016 -0.00022 2.06889 R17 2.07477 0.00002 0.00000 0.00013 0.00013 2.07490 R18 4.41978 0.00049 0.00000 -0.00962 -0.00963 4.41014 R19 2.69277 -0.00014 0.00000 0.00073 0.00070 2.69347 R20 2.63123 0.00051 0.00000 0.00102 0.00109 2.63232 R21 2.07519 0.00025 0.00000 0.00180 0.00184 2.07702 R22 2.07631 0.00000 0.00000 -0.00095 -0.00095 2.07536 R23 2.69273 -0.00014 0.00000 0.00079 0.00076 2.69349 R24 2.63128 0.00052 0.00000 0.00091 0.00098 2.63225 R25 2.03434 0.00011 0.00000 0.00054 0.00054 2.03488 R26 2.62345 0.00083 0.00000 0.00190 0.00198 2.62543 R27 2.03435 0.00011 0.00000 0.00051 0.00051 2.03487 A1 2.09897 0.00007 0.00000 0.00011 0.00012 2.09908 A2 2.09144 0.00001 0.00000 -0.00059 -0.00058 2.09086 A3 2.06736 -0.00010 0.00000 0.00018 0.00017 2.06754 A4 2.08071 -0.00004 0.00000 -0.00058 -0.00061 2.08010 A5 2.09926 -0.00011 0.00000 -0.00070 -0.00070 2.09856 A6 1.72375 0.00057 0.00000 0.00462 0.00465 1.72839 A7 2.01912 0.00000 0.00000 -0.00190 -0.00189 2.01724 A8 1.73399 0.00002 0.00000 0.00593 0.00593 1.73992 A9 1.63774 -0.00025 0.00000 -0.00337 -0.00340 1.63435 A10 2.09144 0.00001 0.00000 -0.00059 -0.00058 2.09086 A11 2.06731 -0.00010 0.00000 0.00026 0.00025 2.06757 A12 2.09898 0.00007 0.00000 0.00009 0.00009 2.09907 A13 2.08070 -0.00004 0.00000 -0.00054 -0.00057 2.08013 A14 2.09915 -0.00011 0.00000 -0.00054 -0.00055 2.09860 A15 1.72402 0.00057 0.00000 0.00427 0.00430 1.72832 A16 2.01905 0.00000 0.00000 -0.00179 -0.00178 2.01727 A17 1.73373 0.00002 0.00000 0.00604 0.00603 1.73976 A18 1.63818 -0.00026 0.00000 -0.00381 -0.00383 1.63435 A19 1.87743 -0.00004 0.00000 0.00168 0.00170 1.87913 A20 1.91448 0.00000 0.00000 -0.00505 -0.00508 1.90941 A21 1.96720 0.00007 0.00000 0.00043 0.00044 1.96764 A22 1.84387 0.00003 0.00000 0.00030 0.00031 1.84418 A23 1.90751 0.00000 0.00000 0.00001 0.00000 1.90751 A24 1.94789 -0.00006 0.00000 0.00263 0.00263 1.95052 A25 2.15613 0.00020 0.00000 -0.00274 -0.00277 2.15336 A26 1.96717 0.00007 0.00000 0.00046 0.00047 1.96764 A27 1.91441 0.00000 0.00000 -0.00496 -0.00499 1.90942 A28 1.87751 -0.00004 0.00000 0.00159 0.00160 1.87911 A29 1.94793 -0.00006 0.00000 0.00258 0.00258 1.95051 A30 1.90750 0.00000 0.00000 0.00003 0.00001 1.90752 A31 1.84386 0.00003 0.00000 0.00031 0.00033 1.84419 A32 2.15550 0.00021 0.00000 -0.00224 -0.00227 2.15323 A33 1.86737 -0.00004 0.00000 -0.00126 -0.00151 1.86586 A34 1.91671 -0.00022 0.00000 0.00258 0.00271 1.91941 A35 1.91669 -0.00005 0.00000 -0.00019 -0.00015 1.91654 A36 1.87480 0.00037 0.00000 -0.00171 -0.00197 1.87283 A37 1.92171 0.00017 0.00000 -0.00297 -0.00304 1.91866 A38 1.91670 -0.00022 0.00000 0.00258 0.00270 1.91940 A39 1.91670 -0.00005 0.00000 -0.00022 -0.00018 1.91652 A40 1.05998 -0.00017 0.00000 0.00503 0.00502 1.06500 A41 1.80753 0.00013 0.00000 0.01556 0.01550 1.82303 A42 1.80726 0.00012 0.00000 0.01582 0.01576 1.82302 A43 1.86737 -0.00004 0.00000 -0.00127 -0.00152 1.86585 A44 1.84186 0.00052 0.00000 0.01906 0.01910 1.86097 A45 1.54488 0.00013 0.00000 -0.00003 -0.00006 1.54482 A46 1.86572 -0.00010 0.00000 -0.00120 -0.00121 1.86451 A47 1.99900 0.00010 0.00000 -0.00078 -0.00084 1.99816 A48 1.90324 -0.00016 0.00000 -0.00086 -0.00098 1.90227 A49 2.22480 -0.00023 0.00000 -0.00783 -0.00782 2.21697 A50 1.84166 0.00052 0.00000 0.01911 0.01915 1.86081 A51 1.86594 -0.00010 0.00000 -0.00150 -0.00150 1.86444 A52 1.54529 0.00013 0.00000 -0.00061 -0.00065 1.54464 A53 1.90322 -0.00016 0.00000 -0.00077 -0.00088 1.90233 A54 1.99890 0.00010 0.00000 -0.00061 -0.00066 1.99824 A55 2.22464 -0.00023 0.00000 -0.00757 -0.00757 2.21707 D1 -0.08712 -0.00024 0.00000 -0.00989 -0.00989 -0.09701 D2 -2.78139 0.00014 0.00000 -0.00144 -0.00145 -2.78284 D3 1.76181 0.00012 0.00000 -0.00013 -0.00012 1.76170 D4 -2.98808 -0.00014 0.00000 -0.00844 -0.00844 -2.99652 D5 0.60084 0.00024 0.00000 0.00001 0.00000 0.60084 D6 -1.13915 0.00022 0.00000 0.00132 0.00133 -1.13781 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 -2.90187 0.00009 0.00000 0.00110 0.00110 -2.90077 D9 2.90201 -0.00009 0.00000 -0.00135 -0.00135 2.90067 D10 0.00016 0.00000 0.00000 -0.00025 -0.00025 -0.00009 D11 -0.56901 -0.00028 0.00000 -0.00009 -0.00009 -0.56909 D12 -2.75088 -0.00025 0.00000 -0.00002 0.00000 -2.75088 D13 1.53492 -0.00026 0.00000 0.00130 0.00130 1.53622 D14 3.00485 0.00010 0.00000 0.00776 0.00776 3.01261 D15 0.82298 0.00013 0.00000 0.00784 0.00785 0.83083 D16 -1.17441 0.00012 0.00000 0.00915 0.00915 -1.16526 D17 1.21947 0.00021 0.00000 0.00314 0.00315 1.22262 D18 -0.96240 0.00024 0.00000 0.00321 0.00324 -0.95917 D19 -2.95979 0.00023 0.00000 0.00453 0.00454 -2.95525 D20 3.01200 -0.00010 0.00000 0.00589 0.00587 3.01787 D21 -1.26262 0.00010 0.00000 0.00700 0.00700 -1.25562 D22 0.98735 -0.00011 0.00000 -0.00161 -0.00161 0.98574 D23 -1.14661 0.00003 0.00000 0.00830 0.00829 -1.13831 D24 0.86195 0.00022 0.00000 0.00941 0.00943 0.87138 D25 3.11193 0.00001 0.00000 0.00080 0.00082 3.11275 D26 0.89244 -0.00003 0.00000 0.00656 0.00654 0.89898 D27 2.90099 0.00017 0.00000 0.00767 0.00768 2.90867 D28 -1.13221 -0.00004 0.00000 -0.00094 -0.00093 -1.13315 D29 2.98825 0.00014 0.00000 0.00816 0.00816 2.99641 D30 -0.60117 -0.00024 0.00000 0.00049 0.00049 -0.60068 D31 1.13947 -0.00022 0.00000 -0.00153 -0.00154 1.13793 D32 0.08747 0.00024 0.00000 0.00935 0.00935 0.09682 D33 2.78123 -0.00014 0.00000 0.00168 0.00169 2.78292 D34 -1.76131 -0.00012 0.00000 -0.00033 -0.00034 -1.76166 D35 -1.53447 0.00026 0.00000 -0.00186 -0.00187 -1.53633 D36 2.75133 0.00024 0.00000 -0.00054 -0.00055 2.75077 D37 0.56943 0.00027 0.00000 -0.00045 -0.00045 0.56898 D38 1.17438 -0.00012 0.00000 -0.00898 -0.00898 1.16540 D39 -0.82301 -0.00013 0.00000 -0.00766 -0.00767 -0.83068 D40 -3.00491 -0.00010 0.00000 -0.00757 -0.00756 -3.01247 D41 2.95968 -0.00023 0.00000 -0.00444 -0.00446 2.95522 D42 0.96228 -0.00024 0.00000 -0.00312 -0.00314 0.95914 D43 -1.21961 -0.00021 0.00000 -0.00303 -0.00304 -1.22265 D44 -3.01250 0.00010 0.00000 -0.00551 -0.00548 -3.01798 D45 -0.98787 0.00011 0.00000 0.00199 0.00199 -0.98589 D46 1.26213 -0.00010 0.00000 -0.00663 -0.00663 1.25550 D47 1.14613 -0.00002 0.00000 -0.00788 -0.00788 1.13824 D48 -3.11243 -0.00001 0.00000 -0.00039 -0.00041 -3.11285 D49 -0.86243 -0.00022 0.00000 -0.00901 -0.00903 -0.87146 D50 -0.89290 0.00003 0.00000 -0.00617 -0.00616 -0.89906 D51 1.13173 0.00004 0.00000 0.00132 0.00131 1.13304 D52 -2.90145 -0.00017 0.00000 -0.00730 -0.00731 -2.90876 D53 -1.77611 -0.00016 0.00000 -0.00651 -0.00646 -1.78257 D54 2.48828 -0.00013 0.00000 -0.00619 -0.00616 2.48212 D55 0.41688 -0.00012 0.00000 -0.00780 -0.00776 0.40912 D56 -0.00022 0.00000 0.00000 0.00027 0.00027 0.00005 D57 2.16326 0.00001 0.00000 -0.00396 -0.00399 2.15927 D58 -2.08687 0.00001 0.00000 -0.00204 -0.00206 -2.08893 D59 2.08634 0.00000 0.00000 0.00267 0.00269 2.08903 D60 -2.03336 0.00000 0.00000 -0.00156 -0.00157 -2.03493 D61 -0.00030 0.00000 0.00000 0.00036 0.00036 0.00006 D62 -2.16379 -0.00001 0.00000 0.00459 0.00463 -2.15917 D63 -0.00031 0.00000 0.00000 0.00036 0.00036 0.00006 D64 2.03275 0.00000 0.00000 0.00228 0.00229 2.03504 D65 -0.45124 0.00014 0.00000 0.00806 0.00802 -0.44322 D66 1.26107 0.00019 0.00000 0.01892 0.01895 1.28003 D67 1.77692 0.00016 0.00000 0.00567 0.00563 1.78255 D68 -0.41600 0.00011 0.00000 0.00690 0.00687 -0.40914 D69 -2.48741 0.00013 0.00000 0.00529 0.00527 -2.48214 D70 0.45080 -0.00014 0.00000 -0.00761 -0.00757 0.44323 D71 -1.26197 -0.00019 0.00000 -0.01804 -0.01807 -1.28004 D72 1.96267 -0.00041 0.00000 -0.03694 -0.03689 1.92578 D73 -2.20488 -0.00037 0.00000 -0.03910 -0.03904 -2.24392 D74 -0.12111 -0.00024 0.00000 -0.04048 -0.04050 -0.16161 D75 -1.92320 0.00005 0.00000 0.01758 0.01753 -1.90568 D76 2.69175 -0.00039 0.00000 0.00860 0.00857 2.70031 D77 0.07565 0.00012 0.00000 0.02544 0.02545 0.10110 D78 -1.57569 -0.00002 0.00000 -0.00556 -0.00557 -1.58126 D79 -0.48196 -0.00016 0.00000 0.00426 0.00443 -0.47753 D80 2.59488 0.00007 0.00000 -0.00509 -0.00517 2.58971 D81 -2.59457 -0.00007 0.00000 0.00474 0.00483 -2.58974 D82 0.48225 0.00016 0.00000 -0.00457 -0.00473 0.47752 D83 1.57598 0.00002 0.00000 0.00526 0.00527 1.58126 D84 0.12117 0.00024 0.00000 0.04034 0.04037 0.16154 D85 -1.96261 0.00041 0.00000 0.03680 0.03675 -1.92586 D86 2.20494 0.00037 0.00000 0.03898 0.03892 2.24386 D87 1.92317 -0.00005 0.00000 -0.01749 -0.01743 1.90573 D88 -0.07583 -0.00013 0.00000 -0.02508 -0.02508 -0.10091 D89 -2.69144 0.00039 0.00000 -0.00911 -0.00907 -2.70051 D90 0.00025 0.00000 0.00000 -0.00018 -0.00018 0.00007 D91 1.98344 0.00048 0.00000 0.02091 0.02092 2.00437 D92 -1.77128 0.00001 0.00000 0.00543 0.00545 -1.76584 D93 -1.98309 -0.00048 0.00000 -0.02132 -0.02133 -2.00442 D94 0.00011 0.00000 0.00000 -0.00023 -0.00023 -0.00012 D95 2.52857 -0.00047 0.00000 -0.01570 -0.01570 2.51286 D96 1.77111 -0.00001 0.00000 -0.00487 -0.00489 1.76622 D97 -2.52888 0.00047 0.00000 0.01621 0.01621 -2.51266 D98 -0.00042 0.00000 0.00000 0.00074 0.00074 0.00032 Item Value Threshold Converged? Maximum Force 0.000966 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.042445 0.001800 NO RMS Displacement 0.008458 0.001200 NO Predicted change in Energy=-1.042763D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118867 -0.701662 -0.656593 2 1 0 -2.686820 -1.240802 -1.411213 3 6 0 -1.174815 -1.364010 0.113387 4 1 0 -1.074296 -2.443485 0.017243 5 6 0 -2.118056 0.705527 -0.654808 6 1 0 -2.685378 1.247236 -1.408065 7 6 0 -1.173344 1.364856 0.116914 8 1 0 -1.071504 2.444441 0.023445 9 6 0 -0.723308 0.777446 1.438599 10 1 0 -1.409846 1.139595 2.215194 11 1 0 0.259523 1.182371 1.700700 12 6 0 -0.724181 -0.780488 1.436605 13 1 0 0.258182 -1.187168 1.697722 14 1 0 -1.411166 -1.143865 2.212228 15 8 0 1.818553 -1.148688 -0.249090 16 6 0 2.424114 -0.001722 0.341937 17 1 0 2.250919 -0.002998 1.427318 18 1 0 3.502661 -0.001981 0.134926 19 8 0 1.819678 1.147337 -0.246192 20 6 0 0.738400 -0.693856 -1.001912 21 1 0 0.457157 -1.341099 -1.815243 22 6 0 0.739166 0.695459 -1.000215 23 1 0 0.458402 1.345077 -1.811805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087518 0.000000 3 C 1.386654 2.150754 0.000000 4 H 2.139891 2.467219 1.088400 0.000000 5 C 1.407190 2.164218 2.400585 3.384873 0.000000 6 H 2.164220 2.488041 3.378642 4.271827 1.087520 7 C 2.400588 3.378645 2.728869 3.810933 1.386633 8 H 3.384876 4.271828 3.810914 4.887931 2.139888 9 C 2.919790 4.006262 2.558492 3.538056 2.516514 10 H 3.484264 4.521923 3.277327 4.216876 2.987790 11 H 3.842285 4.923080 3.325800 4.214254 3.380633 12 C 2.516514 3.489113 1.514753 2.214211 2.919784 13 H 3.380662 4.282685 2.143565 2.485526 3.842291 14 H 2.987728 3.842658 2.123549 2.573024 3.484227 15 O 3.983613 4.653752 3.022914 3.180567 4.370310 16 C 4.703792 5.543510 3.854914 4.278610 4.703724 17 H 4.891405 5.828438 3.913365 4.359053 4.891339 18 H 5.719933 6.498838 4.871793 5.188769 5.719852 19 O 4.370282 5.231540 3.924685 4.619360 3.983455 20 C 2.878069 3.492679 2.313739 2.717672 3.199702 21 H 2.896075 3.171418 2.526554 2.630325 3.488124 22 C 3.199747 3.956692 3.024045 3.765214 2.878043 23 H 3.487975 4.091414 3.703095 4.477474 2.895826 6 7 8 9 10 6 H 0.000000 7 C 2.150731 0.000000 8 H 2.467207 1.088399 0.000000 9 C 3.489114 1.514739 2.214220 0.000000 10 H 3.842730 2.123548 2.573103 1.097992 0.000000 11 H 4.282648 2.143545 2.485485 1.094815 1.747378 12 C 4.006258 2.558482 3.538053 1.557935 2.182443 13 H 4.923087 3.325815 4.214244 2.211374 2.909282 14 H 4.521891 3.277282 4.216880 2.182449 2.283462 15 O 5.231546 3.924705 4.619230 3.608233 4.661705 16 C 5.543403 3.854851 4.278376 3.422870 4.417120 17 H 5.828337 3.913280 4.358820 3.074939 3.915031 18 H 6.498706 4.871713 5.188486 4.490644 5.455588 19 O 4.653542 3.022803 3.180269 3.072803 4.060579 20 C 3.956647 3.024042 3.765105 3.202720 4.280920 21 H 4.091552 3.703236 4.477487 4.058228 5.087629 22 C 3.492607 2.313820 2.717599 2.844884 3.892861 23 H 3.171109 2.526448 2.630087 3.504820 4.444018 11 12 13 14 15 11 H 0.000000 12 C 2.211388 0.000000 13 H 2.369542 1.094809 0.000000 14 H 2.909336 1.097990 1.747373 0.000000 15 O 3.415566 3.072886 2.495258 4.060688 0.000000 16 C 2.816695 3.422942 2.816860 4.417222 1.425324 17 H 2.333558 3.075027 2.333748 3.915166 2.076027 18 H 3.791079 4.490727 3.791259 5.455710 2.073313 19 O 2.495134 3.608258 3.415697 4.661736 2.296028 20 C 3.324705 2.844822 2.786035 3.892793 1.392963 21 H 4.332299 3.504905 3.521961 4.444103 2.084048 22 C 2.786051 3.202795 3.324830 4.280985 2.264982 23 H 3.521891 4.058163 4.332335 5.087529 3.242060 16 17 18 19 20 16 C 0.000000 17 H 1.099113 0.000000 18 H 1.098233 1.799204 0.000000 19 O 1.425334 2.076024 2.073310 0.000000 20 C 2.264203 2.943834 3.067936 2.265010 0.000000 21 H 3.211896 3.939835 3.856357 3.242021 1.076814 22 C 2.264174 2.943833 3.067877 1.392928 1.389317 23 H 3.211930 3.939840 3.856401 2.084062 2.211690 21 22 23 21 H 0.000000 22 C 2.211644 0.000000 23 H 2.686178 1.076805 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 -2.111092 -0.703525 -0.720470 2 1 0 -2.654720 -1.243896 -1.491938 3 6 0 -1.191464 -1.364428 0.079717 4 1 0 -1.087449 -2.443970 -0.011853 5 6 0 -2.111009 0.703665 -0.720431 6 1 0 -2.654564 1.244145 -1.491877 7 6 0 -1.191405 1.364441 0.079854 8 1 0 -1.087185 2.443961 -0.011716 9 6 0 -0.782974 0.778906 1.415806 10 1 0 -1.493822 1.141666 2.169919 11 1 0 0.190915 1.184664 1.708246 12 6 0 -0.783040 -0.779029 1.415746 13 1 0 0.190798 -1.184877 1.708209 14 1 0 -1.493958 -1.141796 2.169787 15 8 0 1.811740 -1.148012 -0.188499 16 6 0 2.397824 0.000001 0.419877 17 1 0 2.190503 -0.000016 1.499260 18 1 0 3.482359 0.000042 0.246965 19 8 0 1.811677 1.148016 -0.188457 20 6 0 0.755636 -0.694673 -0.975566 21 1 0 0.500478 -1.343071 -1.796542 22 6 0 0.755686 0.694644 -0.975594 23 1 0 0.500334 1.343107 -1.796447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9107458 1.0157717 0.9512575 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.9511676971 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\exo ts b3lyp 631g d optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000303 0.001960 -0.000080 Ang= 0.23 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. 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) = -500.506561927 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049157 -0.000057561 0.000016682 2 1 -0.000012093 -0.000007036 0.000019293 3 6 -0.000357340 0.000047769 -0.000027498 4 1 0.000037231 0.000005599 0.000005411 5 6 0.000033630 0.000054457 0.000016801 6 1 -0.000012465 0.000006169 0.000019656 7 6 -0.000345751 -0.000041446 -0.000033465 8 1 0.000031292 -0.000004875 0.000009984 9 6 0.000005800 -0.000012624 0.000025451 10 1 -0.000020537 -0.000002523 -0.000050068 11 1 0.000007979 -0.000092324 0.000072713 12 6 0.000004764 0.000013134 0.000021086 13 1 0.000011874 0.000090224 0.000072713 14 1 -0.000021442 0.000003747 -0.000049520 15 8 0.000149459 0.000145416 0.000234907 16 6 0.000098741 -0.000000423 -0.000594832 17 1 -0.000190768 0.000000527 -0.000123288 18 1 -0.000074890 -0.000000976 -0.000028313 19 8 0.000158270 -0.000146792 0.000229253 20 6 0.000283897 0.000226229 0.000031551 21 1 -0.000052779 -0.000006190 0.000045406 22 6 0.000261772 -0.000226262 0.000045690 23 1 -0.000045800 0.000005760 0.000040386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594832 RMS 0.000131027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312753 RMS 0.000060233 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 --- -0.04194 0.00053 0.00119 0.00207 0.00372 Eigenvalues --- 0.00723 0.01372 0.01394 0.01480 0.01501 Eigenvalues --- 0.01803 0.01954 0.02286 0.02339 0.02499 Eigenvalues --- 0.02858 0.03064 0.03273 0.03282 0.03656 Eigenvalues --- 0.04013 0.04246 0.04683 0.04967 0.05222 Eigenvalues --- 0.05226 0.05354 0.05433 0.06127 0.06358 Eigenvalues --- 0.08155 0.08265 0.08766 0.09272 0.11104 Eigenvalues --- 0.11644 0.12034 0.12650 0.15395 0.16180 Eigenvalues --- 0.16857 0.18756 0.22849 0.23763 0.25382 Eigenvalues --- 0.25876 0.27427 0.28165 0.29660 0.30200 Eigenvalues --- 0.30797 0.31875 0.33136 0.33755 0.34975 Eigenvalues --- 0.35000 0.35865 0.35955 0.38577 0.38712 Eigenvalues --- 0.40516 0.40817 0.43035 Eigenvectors required to have negative eigenvalues: R11 R6 D95 D97 D89 1 -0.56377 -0.56258 -0.17249 0.17246 0.14682 D76 R26 D92 D96 D30 1 -0.14674 0.13308 -0.11268 0.11267 -0.10560 RFO step: Lambda0=2.232065616D-06 Lambda=-7.22388320D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00190816 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05511 0.00000 0.00000 -0.00001 -0.00001 2.05510 R2 2.62040 -0.00007 0.00000 0.00034 0.00034 2.62073 R3 2.65920 0.00001 0.00000 -0.00052 -0.00051 2.65869 R4 2.05678 0.00000 0.00000 0.00001 0.00001 2.05679 R5 2.86247 -0.00003 0.00000 0.00025 0.00025 2.86272 R6 4.37233 0.00022 0.00000 -0.00180 -0.00180 4.37053 R7 2.05511 0.00000 0.00000 -0.00002 -0.00002 2.05509 R8 2.62036 -0.00006 0.00000 0.00044 0.00044 2.62079 R9 2.05678 0.00000 0.00000 0.00002 0.00002 2.05679 R10 2.86244 -0.00003 0.00000 0.00032 0.00032 2.86276 R11 4.37249 0.00023 0.00000 -0.00311 -0.00311 4.36937 R12 2.07490 -0.00002 0.00000 -0.00009 -0.00009 2.07481 R13 2.06890 0.00001 0.00000 0.00001 0.00001 2.06891 R14 2.94407 -0.00013 0.00000 -0.00040 -0.00041 2.94366 R15 4.40979 0.00003 0.00000 0.01333 0.01334 4.42312 R16 2.06889 0.00001 0.00000 0.00004 0.00003 2.06892 R17 2.07490 -0.00002 0.00000 -0.00008 -0.00008 2.07482 R18 4.41014 0.00002 0.00000 0.01301 0.01301 4.42316 R19 2.69347 -0.00031 0.00000 -0.00104 -0.00104 2.69243 R20 2.63232 0.00000 0.00000 -0.00021 -0.00021 2.63211 R21 2.07702 0.00006 0.00000 -0.00020 -0.00020 2.07682 R22 2.07536 -0.00007 0.00000 -0.00013 -0.00013 2.07523 R23 2.69349 -0.00031 0.00000 -0.00109 -0.00109 2.69240 R24 2.63225 0.00000 0.00000 -0.00005 -0.00004 2.63221 R25 2.03488 -0.00002 0.00000 0.00001 0.00001 2.03489 R26 2.62543 -0.00014 0.00000 0.00065 0.00065 2.62608 R27 2.03487 -0.00002 0.00000 0.00005 0.00005 2.03492 A1 2.09908 0.00000 0.00000 0.00004 0.00004 2.09913 A2 2.09086 0.00001 0.00000 0.00026 0.00026 2.09111 A3 2.06754 -0.00002 0.00000 -0.00015 -0.00015 2.06738 A4 2.08010 -0.00001 0.00000 -0.00004 -0.00004 2.08006 A5 2.09856 0.00002 0.00000 -0.00019 -0.00019 2.09837 A6 1.72839 0.00007 0.00000 0.00033 0.00033 1.72873 A7 2.01724 -0.00001 0.00000 -0.00033 -0.00033 2.01691 A8 1.73992 -0.00002 0.00000 0.00037 0.00037 1.74028 A9 1.63435 -0.00006 0.00000 0.00056 0.00056 1.63490 A10 2.09086 0.00002 0.00000 0.00027 0.00027 2.09113 A11 2.06757 -0.00002 0.00000 -0.00026 -0.00026 2.06730 A12 2.09907 0.00001 0.00000 0.00009 0.00009 2.09916 A13 2.08013 0.00000 0.00000 -0.00011 -0.00011 2.08002 A14 2.09860 0.00002 0.00000 -0.00033 -0.00034 2.09826 A15 1.72832 0.00007 0.00000 0.00062 0.00063 1.72894 A16 2.01727 -0.00001 0.00000 -0.00041 -0.00041 2.01687 A17 1.73976 -0.00002 0.00000 0.00048 0.00048 1.74024 A18 1.63435 -0.00006 0.00000 0.00081 0.00081 1.63515 A19 1.87913 -0.00001 0.00000 -0.00020 -0.00020 1.87892 A20 1.90941 0.00000 0.00000 0.00055 0.00055 1.90996 A21 1.96764 0.00000 0.00000 -0.00017 -0.00017 1.96747 A22 1.84418 0.00003 0.00000 0.00043 0.00043 1.84461 A23 1.90751 -0.00001 0.00000 0.00032 0.00032 1.90783 A24 1.95052 -0.00001 0.00000 -0.00086 -0.00087 1.94966 A25 2.15336 0.00002 0.00000 0.00146 0.00145 2.15481 A26 1.96764 0.00000 0.00000 -0.00018 -0.00017 1.96747 A27 1.90942 0.00000 0.00000 0.00054 0.00054 1.90997 A28 1.87911 -0.00001 0.00000 -0.00016 -0.00016 1.87895 A29 1.95051 -0.00001 0.00000 -0.00085 -0.00085 1.94966 A30 1.90752 -0.00001 0.00000 0.00030 0.00030 1.90782 A31 1.84419 0.00003 0.00000 0.00040 0.00040 1.84459 A32 2.15323 0.00002 0.00000 0.00163 0.00162 2.15485 A33 1.86586 -0.00006 0.00000 0.00006 0.00006 1.86592 A34 1.91941 -0.00013 0.00000 -0.00123 -0.00123 1.91819 A35 1.91654 -0.00001 0.00000 0.00037 0.00037 1.91691 A36 1.87283 0.00017 0.00000 0.00079 0.00078 1.87361 A37 1.91866 0.00011 0.00000 0.00081 0.00081 1.91948 A38 1.91940 -0.00013 0.00000 -0.00117 -0.00117 1.91823 A39 1.91652 -0.00001 0.00000 0.00042 0.00042 1.91694 A40 1.06500 -0.00005 0.00000 -0.00449 -0.00448 1.06052 A41 1.82303 0.00011 0.00000 -0.00012 -0.00013 1.82290 A42 1.82302 0.00011 0.00000 -0.00014 -0.00015 1.82288 A43 1.86585 -0.00006 0.00000 0.00009 0.00009 1.86593 A44 1.86097 0.00010 0.00000 0.00227 0.00227 1.86323 A45 1.54482 -0.00007 0.00000 -0.00039 -0.00039 1.54442 A46 1.86451 -0.00002 0.00000 -0.00020 -0.00020 1.86431 A47 1.99816 -0.00001 0.00000 0.00006 0.00006 1.99822 A48 1.90227 -0.00002 0.00000 -0.00012 -0.00012 1.90215 A49 2.21697 0.00003 0.00000 -0.00082 -0.00082 2.21615 A50 1.86081 0.00010 0.00000 0.00244 0.00244 1.86325 A51 1.86444 -0.00002 0.00000 0.00013 0.00013 1.86456 A52 1.54464 -0.00007 0.00000 0.00011 0.00011 1.54475 A53 1.90233 -0.00002 0.00000 -0.00029 -0.00029 1.90204 A54 1.99824 -0.00001 0.00000 -0.00012 -0.00012 1.99812 A55 2.21707 0.00002 0.00000 -0.00109 -0.00109 2.21599 D1 -0.09701 0.00001 0.00000 0.00025 0.00025 -0.09676 D2 -2.78284 0.00000 0.00000 0.00170 0.00170 -2.78114 D3 1.76170 0.00003 0.00000 0.00088 0.00088 1.76258 D4 -2.99652 0.00000 0.00000 -0.00046 -0.00046 -2.99698 D5 0.60084 -0.00001 0.00000 0.00099 0.00099 0.60183 D6 -1.13781 0.00002 0.00000 0.00017 0.00017 -1.13764 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D8 -2.90077 0.00000 0.00000 -0.00046 -0.00046 -2.90123 D9 2.90067 0.00001 0.00000 0.00068 0.00068 2.90135 D10 -0.00009 0.00000 0.00000 0.00022 0.00022 0.00012 D11 -0.56909 0.00000 0.00000 -0.00088 -0.00088 -0.56998 D12 -2.75088 0.00001 0.00000 -0.00006 -0.00006 -2.75094 D13 1.53622 -0.00002 0.00000 -0.00072 -0.00072 1.53550 D14 3.01261 -0.00001 0.00000 0.00045 0.00044 3.01306 D15 0.83083 0.00000 0.00000 0.00126 0.00127 0.83209 D16 -1.16526 -0.00003 0.00000 0.00061 0.00061 -1.16465 D17 1.22262 0.00005 0.00000 -0.00019 -0.00019 1.22243 D18 -0.95917 0.00006 0.00000 0.00063 0.00063 -0.95853 D19 -2.95525 0.00003 0.00000 -0.00003 -0.00003 -2.95528 D20 3.01787 0.00002 0.00000 0.00092 0.00092 3.01880 D21 -1.25562 0.00000 0.00000 0.00112 0.00112 -1.25450 D22 0.98574 0.00000 0.00000 0.00006 0.00006 0.98580 D23 -1.13831 0.00003 0.00000 0.00109 0.00109 -1.13722 D24 0.87138 0.00001 0.00000 0.00128 0.00128 0.87267 D25 3.11275 0.00000 0.00000 0.00022 0.00022 3.11297 D26 0.89898 0.00000 0.00000 0.00094 0.00094 0.89992 D27 2.90867 -0.00002 0.00000 0.00113 0.00113 2.90980 D28 -1.13315 -0.00002 0.00000 0.00007 0.00007 -1.13308 D29 2.99641 0.00000 0.00000 0.00073 0.00073 2.99714 D30 -0.60068 0.00001 0.00000 -0.00145 -0.00145 -0.60213 D31 1.13793 -0.00002 0.00000 -0.00020 -0.00020 1.13774 D32 0.09682 -0.00001 0.00000 0.00024 0.00024 0.09706 D33 2.78292 0.00000 0.00000 -0.00194 -0.00194 2.78097 D34 -1.76166 -0.00003 0.00000 -0.00069 -0.00069 -1.76234 D35 -1.53633 0.00002 0.00000 0.00129 0.00129 -1.53504 D36 2.75077 -0.00001 0.00000 0.00062 0.00061 2.75139 D37 0.56898 0.00000 0.00000 0.00145 0.00145 0.57043 D38 1.16540 0.00002 0.00000 -0.00075 -0.00075 1.16466 D39 -0.83068 -0.00001 0.00000 -0.00142 -0.00142 -0.83210 D40 -3.01247 0.00001 0.00000 -0.00059 -0.00059 -3.01306 D41 2.95522 -0.00003 0.00000 0.00013 0.00013 2.95535 D42 0.95914 -0.00006 0.00000 -0.00054 -0.00055 0.95859 D43 -1.22265 -0.00005 0.00000 0.00029 0.00029 -1.22237 D44 -3.01798 -0.00002 0.00000 -0.00090 -0.00090 -3.01888 D45 -0.98589 0.00001 0.00000 0.00001 0.00001 -0.98587 D46 1.25550 0.00000 0.00000 -0.00108 -0.00108 1.25442 D47 1.13824 -0.00003 0.00000 -0.00111 -0.00111 1.13713 D48 -3.11285 0.00000 0.00000 -0.00020 -0.00020 -3.11305 D49 -0.87146 -0.00001 0.00000 -0.00129 -0.00129 -0.87275 D50 -0.89906 0.00000 0.00000 -0.00095 -0.00095 -0.90001 D51 1.13304 0.00002 0.00000 -0.00004 -0.00004 1.13299 D52 -2.90876 0.00002 0.00000 -0.00113 -0.00113 -2.90989 D53 -1.78257 0.00005 0.00000 0.00520 0.00520 -1.77736 D54 2.48212 0.00004 0.00000 0.00495 0.00495 2.48707 D55 0.40912 0.00004 0.00000 0.00477 0.00477 0.41389 D56 0.00005 0.00000 0.00000 -0.00029 -0.00029 -0.00025 D57 2.15927 -0.00001 0.00000 -0.00036 -0.00036 2.15891 D58 -2.08893 0.00001 0.00000 -0.00019 -0.00019 -2.08912 D59 2.08903 -0.00001 0.00000 -0.00044 -0.00044 2.08859 D60 -2.03493 -0.00002 0.00000 -0.00051 -0.00051 -2.03544 D61 0.00006 0.00000 0.00000 -0.00033 -0.00033 -0.00028 D62 -2.15917 0.00001 0.00000 -0.00023 -0.00023 -2.15940 D63 0.00006 0.00000 0.00000 -0.00030 -0.00030 -0.00024 D64 2.03504 0.00002 0.00000 -0.00012 -0.00012 2.03492 D65 -0.44322 -0.00004 0.00000 -0.00463 -0.00463 -0.44785 D66 1.28003 0.00002 0.00000 -0.00551 -0.00551 1.27451 D67 1.78255 -0.00005 0.00000 -0.00480 -0.00481 1.77774 D68 -0.40914 -0.00004 0.00000 -0.00437 -0.00437 -0.41351 D69 -2.48214 -0.00004 0.00000 -0.00452 -0.00452 -2.48666 D70 0.44323 0.00004 0.00000 0.00445 0.00445 0.44768 D71 -1.28004 -0.00002 0.00000 0.00531 0.00531 -1.27473 D72 1.92578 -0.00006 0.00000 0.00106 0.00106 1.92684 D73 -2.24392 -0.00002 0.00000 0.00153 0.00153 -2.24239 D74 -0.16161 0.00007 0.00000 0.00270 0.00270 -0.15891 D75 -1.90568 -0.00008 0.00000 -0.00276 -0.00276 -1.90844 D76 2.70031 -0.00005 0.00000 -0.00344 -0.00344 2.69687 D77 0.10110 -0.00006 0.00000 -0.00188 -0.00188 0.09922 D78 -1.58126 -0.00002 0.00000 0.00258 0.00258 -1.57869 D79 -0.47753 -0.00003 0.00000 -0.00215 -0.00214 -0.47967 D80 2.58971 0.00001 0.00000 0.00238 0.00238 2.59208 D81 -2.58974 -0.00001 0.00000 -0.00235 -0.00234 -2.59209 D82 0.47752 0.00004 0.00000 0.00209 0.00209 0.47961 D83 1.58126 0.00002 0.00000 -0.00264 -0.00263 1.57863 D84 0.16154 -0.00007 0.00000 -0.00256 -0.00256 0.15898 D85 -1.92586 0.00006 0.00000 -0.00089 -0.00088 -1.92674 D86 2.24386 0.00002 0.00000 -0.00141 -0.00141 2.24244 D87 1.90573 0.00008 0.00000 0.00278 0.00278 1.90851 D88 -0.10091 0.00005 0.00000 0.00151 0.00151 -0.09941 D89 -2.70051 0.00005 0.00000 0.00405 0.00405 -2.69646 D90 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D91 2.00437 0.00011 0.00000 0.00272 0.00272 2.00708 D92 -1.76584 0.00009 0.00000 0.00020 0.00020 -1.76563 D93 -2.00442 -0.00010 0.00000 -0.00253 -0.00253 -2.00695 D94 -0.00012 0.00000 0.00000 0.00024 0.00024 0.00012 D95 2.51286 -0.00001 0.00000 -0.00228 -0.00228 2.51059 D96 1.76622 -0.00010 0.00000 -0.00112 -0.00112 1.76511 D97 -2.51266 0.00001 0.00000 0.00165 0.00165 -2.51101 D98 0.00032 0.00000 0.00000 -0.00087 -0.00087 -0.00055 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.011730 0.001800 NO RMS Displacement 0.001908 0.001200 NO Predicted change in Energy=-2.495773D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118729 -0.701526 -0.657387 2 1 0 -2.686678 -1.240914 -1.411826 3 6 0 -1.174944 -1.363773 0.113327 4 1 0 -1.074593 -2.443312 0.017664 5 6 0 -2.117885 0.705390 -0.655644 6 1 0 -2.685174 1.247338 -1.408738 7 6 0 -1.173147 1.364511 0.116640 8 1 0 -1.071586 2.444185 0.023776 9 6 0 -0.725379 0.777308 1.439379 10 1 0 -1.413314 1.139779 2.214518 11 1 0 0.257336 1.181375 1.703253 12 6 0 -0.726221 -0.780410 1.437415 13 1 0 0.256125 -1.186209 1.700034 14 1 0 -1.414340 -1.144084 2.211834 15 8 0 1.819880 -1.148520 -0.248703 16 6 0 2.427435 -0.001683 0.339191 17 1 0 2.256871 -0.003045 1.424879 18 1 0 3.505242 -0.001943 0.128719 19 8 0 1.820990 1.147259 -0.245697 20 6 0 0.738526 -0.693948 -0.999751 21 1 0 0.457076 -1.340431 -1.813622 22 6 0 0.739097 0.695710 -0.997889 23 1 0 0.458583 1.344467 -1.810290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087512 0.000000 3 C 1.386832 2.150936 0.000000 4 H 2.140031 2.467392 1.088406 0.000000 5 C 1.406918 2.164125 2.400393 3.384690 0.000000 6 H 2.164130 2.488254 3.378665 4.271943 1.087509 7 C 2.400366 3.378642 2.728286 3.810384 1.386864 8 H 3.384670 4.271935 3.810412 4.887502 2.140037 9 C 2.919726 4.006155 2.558270 3.537741 2.516618 10 H 3.483655 4.521009 3.277131 4.216567 2.987129 11 H 3.842347 4.923253 3.325216 4.213502 3.381218 12 C 2.516644 3.489073 1.514884 2.214114 2.919799 13 H 3.381166 4.283312 2.144091 2.486260 3.842302 14 H 2.987382 3.841762 2.123512 2.572509 3.483957 15 O 3.984905 4.655153 3.024296 3.182044 4.371335 16 C 4.706438 5.545800 3.857905 4.281253 4.706334 17 H 4.895875 5.832486 3.917793 4.362776 4.895809 18 H 5.721576 6.499861 4.874316 5.191098 5.721460 19 O 4.371372 5.232810 3.925532 4.620169 3.984726 20 C 2.877704 3.492993 2.312785 2.717132 3.199319 21 H 2.894797 3.170888 2.525305 2.629822 3.486649 22 C 3.199279 3.956993 3.023214 3.764875 2.877424 23 H 3.486806 4.090921 3.701794 4.476530 2.894791 6 7 8 9 10 6 H 0.000000 7 C 2.150984 0.000000 8 H 2.467429 1.088408 0.000000 9 C 3.489054 1.514907 2.214107 0.000000 10 H 3.841507 2.123506 2.572469 1.097943 0.000000 11 H 4.283364 2.144100 2.486235 1.094820 1.747626 12 C 4.006226 2.558296 3.537748 1.557719 2.182455 13 H 4.923196 3.325076 4.213361 2.210585 2.908941 14 H 4.521334 3.277356 4.216722 2.182452 2.283864 15 O 5.232717 3.925177 4.619778 3.610648 4.664473 16 C 5.545636 3.857487 4.280760 3.428918 4.423928 17 H 5.832380 3.917490 4.362413 3.082690 3.924262 18 H 6.499671 4.873876 5.190560 4.497023 5.463175 19 O 4.654911 3.023796 3.181451 3.075767 4.063673 20 C 3.956967 3.022925 3.764571 3.202650 4.280712 21 H 4.090747 3.701385 4.476177 4.057713 5.086817 22 C 3.492667 2.312174 2.716530 2.844578 3.892252 23 H 3.170787 2.525075 2.629562 3.504823 4.443532 11 12 13 14 15 11 H 0.000000 12 C 2.210577 0.000000 13 H 2.367586 1.094827 0.000000 14 H 2.908765 1.097948 1.747618 0.000000 15 O 3.417614 3.075895 2.498865 4.063796 0.000000 16 C 2.823052 3.429003 2.823044 4.423924 1.424773 17 H 2.340615 3.082741 2.340635 3.924163 2.074598 18 H 3.798459 4.497108 3.798457 5.463162 2.073049 19 O 2.498916 3.610687 3.417564 4.664447 2.295782 20 C 3.324847 2.844774 2.786372 3.892523 1.392851 21 H 4.332183 3.504720 3.522775 4.443540 2.083995 22 C 2.786419 3.202623 3.324706 4.280707 2.265073 23 H 3.523079 4.057888 4.332169 5.087063 3.241399 16 17 18 19 20 16 C 0.000000 17 H 1.099006 0.000000 18 H 1.098165 1.799573 0.000000 19 O 1.424759 2.074612 2.073055 0.000000 20 C 2.263715 2.943051 3.067088 2.265032 0.000000 21 H 3.210788 3.939004 3.854290 3.241490 1.076820 22 C 2.263763 2.943077 3.067168 1.392905 1.389660 23 H 3.210727 3.939029 3.854180 2.083986 2.211443 21 22 23 21 H 0.000000 22 C 2.211522 0.000000 23 H 2.684901 1.076833 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 -2.110895 -0.703165 -0.722335 2 1 0 -2.654264 -1.243617 -1.493920 3 6 0 -1.191886 -1.364156 0.078800 4 1 0 -1.088074 -2.443750 -0.012450 5 6 0 -2.110707 0.703752 -0.722083 6 1 0 -2.653921 1.244637 -1.493470 7 6 0 -1.191360 1.364131 0.079225 8 1 0 -1.087350 2.443751 -0.011516 9 6 0 -0.785754 0.778542 1.416204 10 1 0 -1.498214 1.141521 2.168618 11 1 0 0.187874 1.183342 1.710848 12 6 0 -0.785868 -0.779177 1.415895 13 1 0 0.187777 -1.184243 1.710146 14 1 0 -1.498179 -1.142344 2.168366 15 8 0 1.812868 -1.147908 -0.187770 16 6 0 2.400876 -0.000166 0.417963 17 1 0 2.195775 -0.000451 1.497661 18 1 0 3.484847 -0.000153 0.241971 19 8 0 1.812902 1.147874 -0.187206 20 6 0 0.755823 -0.694634 -0.973411 21 1 0 0.500747 -1.342113 -1.795146 22 6 0 0.755741 0.695025 -0.973031 23 1 0 0.501001 1.342788 -1.794664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9115246 1.0149567 0.9504923 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8937162713 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\exo ts b3lyp 631g d optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000093 0.000252 0.000022 Ang= -0.03 deg. 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) = -500.506564732 A.U. after 9 cycles NFock= 9 Conv=0.60D-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 0.000022758 -0.000051529 0.000001687 2 1 -0.000006069 -0.000004459 0.000009021 3 6 -0.000097257 0.000006327 0.000022170 4 1 0.000027328 0.000005105 -0.000011543 5 6 0.000033892 0.000052511 0.000006826 6 1 -0.000005749 0.000004875 0.000008484 7 6 -0.000113323 -0.000008859 0.000025054 8 1 0.000030792 -0.000005701 -0.000012961 9 6 0.000008579 0.000001755 -0.000040760 10 1 -0.000011595 0.000000071 -0.000006676 11 1 -0.000005926 -0.000012256 0.000048093 12 6 0.000008750 -0.000001056 -0.000034782 13 1 -0.000008698 0.000012299 0.000045768 14 1 -0.000010904 0.000000543 -0.000006755 15 8 -0.000011591 -0.000059141 -0.000023155 16 6 0.000084577 0.000001314 -0.000008407 17 1 -0.000009803 0.000000621 0.000010387 18 1 -0.000003141 0.000000846 -0.000014295 19 8 -0.000012258 0.000059261 -0.000021219 20 6 0.000049137 0.000131173 -0.000024900 21 1 -0.000017875 -0.000017926 0.000027586 22 6 0.000070468 -0.000133183 -0.000031405 23 1 -0.000022090 0.000017410 0.000031784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133183 RMS 0.000038868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053386 RMS 0.000012588 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 --- -0.04028 0.00052 0.00093 0.00207 0.00373 Eigenvalues --- 0.00521 0.01372 0.01426 0.01478 0.01480 Eigenvalues --- 0.01791 0.01954 0.02286 0.02332 0.02499 Eigenvalues --- 0.02859 0.03064 0.03278 0.03283 0.03656 Eigenvalues --- 0.04010 0.04246 0.04683 0.04940 0.05223 Eigenvalues --- 0.05230 0.05354 0.05425 0.06078 0.06358 Eigenvalues --- 0.08154 0.08256 0.08775 0.09273 0.11104 Eigenvalues --- 0.11644 0.12035 0.12651 0.15396 0.16153 Eigenvalues --- 0.16858 0.18773 0.22885 0.23764 0.25384 Eigenvalues --- 0.25874 0.27422 0.28167 0.29652 0.30200 Eigenvalues --- 0.30797 0.31874 0.33139 0.33766 0.34975 Eigenvalues --- 0.35000 0.35865 0.35955 0.38577 0.38712 Eigenvalues --- 0.40516 0.40823 0.43029 Eigenvectors required to have negative eigenvalues: R6 R11 D97 D95 D76 1 -0.56736 -0.56414 0.17099 -0.16888 -0.14415 D89 R26 D96 D92 D5 1 0.14224 0.13247 0.11738 -0.11444 0.10578 RFO step: Lambda0=2.375392751D-07 Lambda=-1.10272193D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00149101 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05510 0.00000 0.00000 -0.00002 -0.00002 2.05508 R2 2.62073 -0.00003 0.00000 0.00040 0.00040 2.62114 R3 2.65869 0.00003 0.00000 -0.00007 -0.00007 2.65862 R4 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R5 2.86272 -0.00001 0.00000 0.00008 0.00008 2.86279 R6 4.37053 0.00005 0.00000 -0.00508 -0.00509 4.36544 R7 2.05509 0.00000 0.00000 0.00001 0.00001 2.05511 R8 2.62079 -0.00004 0.00000 0.00001 0.00001 2.62080 R9 2.05679 0.00000 0.00000 -0.00003 -0.00003 2.05677 R10 2.86276 -0.00001 0.00000 -0.00021 -0.00021 2.86255 R11 4.36937 0.00005 0.00000 0.00156 0.00156 4.37093 R12 2.07481 0.00000 0.00000 0.00005 0.00005 2.07486 R13 2.06891 0.00002 0.00000 0.00005 0.00005 2.06896 R14 2.94366 -0.00001 0.00000 -0.00009 -0.00009 2.94357 R15 4.42312 0.00001 0.00000 0.01153 0.01154 4.43466 R16 2.06892 0.00001 0.00000 -0.00003 -0.00003 2.06889 R17 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 R18 4.42316 0.00002 0.00000 0.01163 0.01164 4.43480 R19 2.69243 0.00003 0.00000 0.00022 0.00022 2.69265 R20 2.63211 0.00001 0.00000 0.00037 0.00037 2.63248 R21 2.07682 0.00005 0.00000 0.00000 0.00000 2.07682 R22 2.07523 0.00000 0.00000 0.00004 0.00004 2.07527 R23 2.69240 0.00002 0.00000 0.00043 0.00043 2.69284 R24 2.63221 0.00001 0.00000 -0.00032 -0.00032 2.63189 R25 2.03489 -0.00001 0.00000 0.00007 0.00007 2.03496 R26 2.62608 -0.00005 0.00000 0.00003 0.00003 2.62611 R27 2.03492 -0.00001 0.00000 -0.00009 -0.00009 2.03483 A1 2.09913 0.00000 0.00000 0.00016 0.00016 2.09929 A2 2.09111 0.00001 0.00000 0.00013 0.00013 2.09125 A3 2.06738 -0.00001 0.00000 -0.00037 -0.00037 2.06702 A4 2.08006 0.00000 0.00000 0.00004 0.00004 2.08010 A5 2.09837 0.00000 0.00000 -0.00070 -0.00070 2.09767 A6 1.72873 0.00000 0.00000 0.00069 0.00069 1.72942 A7 2.01691 0.00000 0.00000 -0.00014 -0.00014 2.01677 A8 1.74028 -0.00001 0.00000 -0.00049 -0.00049 1.73979 A9 1.63490 0.00000 0.00000 0.00158 0.00158 1.63648 A10 2.09113 0.00000 0.00000 0.00006 0.00006 2.09118 A11 2.06730 0.00000 0.00000 0.00012 0.00012 2.06743 A12 2.09916 0.00000 0.00000 -0.00006 -0.00006 2.09911 A13 2.08002 0.00000 0.00000 0.00028 0.00028 2.08030 A14 2.09826 0.00000 0.00000 -0.00001 -0.00001 2.09825 A15 1.72894 0.00000 0.00000 -0.00063 -0.00063 1.72832 A16 2.01687 0.00000 0.00000 0.00018 0.00018 2.01704 A17 1.74024 -0.00001 0.00000 -0.00048 -0.00048 1.73976 A18 1.63515 0.00000 0.00000 0.00011 0.00011 1.63526 A19 1.87892 -0.00001 0.00000 -0.00013 -0.00013 1.87879 A20 1.90996 0.00001 0.00000 0.00064 0.00065 1.91060 A21 1.96747 0.00000 0.00000 -0.00010 -0.00010 1.96738 A22 1.84461 0.00000 0.00000 -0.00015 -0.00015 1.84446 A23 1.90783 0.00000 0.00000 -0.00012 -0.00012 1.90771 A24 1.94966 -0.00001 0.00000 -0.00015 -0.00015 1.94950 A25 2.15481 0.00001 0.00000 0.00065 0.00065 2.15546 A26 1.96747 0.00000 0.00000 -0.00002 -0.00001 1.96745 A27 1.90997 0.00001 0.00000 0.00065 0.00065 1.91062 A28 1.87895 -0.00001 0.00000 -0.00038 -0.00038 1.87857 A29 1.94966 -0.00001 0.00000 -0.00019 -0.00020 1.94946 A30 1.90782 0.00000 0.00000 -0.00008 -0.00008 1.90774 A31 1.84459 0.00000 0.00000 0.00001 0.00001 1.84460 A32 2.15485 0.00001 0.00000 0.00029 0.00028 2.15513 A33 1.86592 -0.00001 0.00000 0.00016 0.00016 1.86608 A34 1.91819 -0.00001 0.00000 0.00004 0.00004 1.91823 A35 1.91691 0.00000 0.00000 0.00006 0.00006 1.91697 A36 1.87361 0.00000 0.00000 0.00004 0.00004 1.87365 A37 1.91948 0.00002 0.00000 0.00014 0.00014 1.91961 A38 1.91823 -0.00001 0.00000 -0.00018 -0.00018 1.91805 A39 1.91694 0.00000 0.00000 -0.00011 -0.00011 1.91683 A40 1.06052 -0.00001 0.00000 -0.00327 -0.00326 1.05726 A41 1.82290 0.00001 0.00000 -0.00136 -0.00136 1.82155 A42 1.82288 0.00001 0.00000 -0.00103 -0.00103 1.82185 A43 1.86593 -0.00001 0.00000 0.00004 0.00004 1.86597 A44 1.86323 0.00000 0.00000 0.00074 0.00074 1.86397 A45 1.54442 -0.00002 0.00000 0.00067 0.00067 1.54509 A46 1.86431 0.00000 0.00000 0.00080 0.00080 1.86510 A47 1.99822 -0.00002 0.00000 -0.00052 -0.00053 1.99769 A48 1.90215 0.00001 0.00000 -0.00024 -0.00024 1.90191 A49 2.21615 0.00001 0.00000 -0.00059 -0.00059 2.21556 A50 1.86325 0.00000 0.00000 0.00044 0.00044 1.86368 A51 1.86456 0.00000 0.00000 -0.00067 -0.00067 1.86389 A52 1.54475 -0.00002 0.00000 -0.00148 -0.00148 1.54326 A53 1.90204 0.00002 0.00000 0.00045 0.00045 1.90249 A54 1.99812 -0.00002 0.00000 0.00017 0.00017 1.99829 A55 2.21599 0.00001 0.00000 0.00049 0.00048 2.21647 D1 -0.09676 0.00001 0.00000 -0.00031 -0.00031 -0.09707 D2 -2.78114 0.00000 0.00000 0.00167 0.00167 -2.77947 D3 1.76258 0.00000 0.00000 -0.00045 -0.00045 1.76213 D4 -2.99698 0.00001 0.00000 0.00000 0.00000 -2.99698 D5 0.60183 0.00000 0.00000 0.00198 0.00198 0.60381 D6 -1.13764 0.00000 0.00000 -0.00014 -0.00014 -1.13778 D7 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D8 -2.90123 0.00000 0.00000 -0.00056 -0.00056 -2.90179 D9 2.90135 0.00000 0.00000 -0.00031 -0.00031 2.90104 D10 0.00012 0.00000 0.00000 -0.00086 -0.00086 -0.00074 D11 -0.56998 0.00000 0.00000 -0.00236 -0.00236 -0.57233 D12 -2.75094 0.00000 0.00000 -0.00258 -0.00258 -2.75352 D13 1.53550 0.00000 0.00000 -0.00272 -0.00272 1.53278 D14 3.01306 -0.00001 0.00000 -0.00049 -0.00049 3.01257 D15 0.83209 -0.00001 0.00000 -0.00072 -0.00072 0.83138 D16 -1.16465 -0.00001 0.00000 -0.00086 -0.00086 -1.16551 D17 1.22243 0.00000 0.00000 -0.00072 -0.00072 1.22172 D18 -0.95853 0.00000 0.00000 -0.00094 -0.00094 -0.95947 D19 -2.95528 0.00000 0.00000 -0.00108 -0.00108 -2.95636 D20 3.01880 0.00002 0.00000 0.00074 0.00074 3.01954 D21 -1.25450 0.00000 0.00000 0.00049 0.00049 -1.25401 D22 0.98580 0.00000 0.00000 0.00027 0.00027 0.98607 D23 -1.13722 0.00002 0.00000 0.00085 0.00085 -1.13637 D24 0.87267 -0.00001 0.00000 0.00059 0.00059 0.87326 D25 3.11297 0.00000 0.00000 0.00037 0.00037 3.11334 D26 0.89992 0.00002 0.00000 0.00098 0.00098 0.90090 D27 2.90980 -0.00001 0.00000 0.00073 0.00073 2.91053 D28 -1.13308 0.00000 0.00000 0.00050 0.00051 -1.13257 D29 2.99714 -0.00001 0.00000 -0.00111 -0.00111 2.99603 D30 -0.60213 0.00000 0.00000 0.00002 0.00002 -0.60211 D31 1.13774 0.00000 0.00000 -0.00024 -0.00024 1.13750 D32 0.09706 -0.00001 0.00000 -0.00169 -0.00169 0.09538 D33 2.78097 0.00000 0.00000 -0.00055 -0.00055 2.78042 D34 -1.76234 0.00000 0.00000 -0.00081 -0.00081 -1.76315 D35 -1.53504 0.00000 0.00000 -0.00017 -0.00017 -1.53521 D36 2.75139 0.00000 0.00000 -0.00025 -0.00025 2.75114 D37 0.57043 0.00000 0.00000 -0.00047 -0.00047 0.56996 D38 1.16466 0.00001 0.00000 0.00095 0.00096 1.16561 D39 -0.83210 0.00001 0.00000 0.00088 0.00087 -0.83123 D40 -3.01306 0.00001 0.00000 0.00065 0.00065 -3.01240 D41 2.95535 0.00000 0.00000 0.00050 0.00050 2.95585 D42 0.95859 0.00000 0.00000 0.00042 0.00042 0.95901 D43 -1.22237 0.00000 0.00000 0.00020 0.00020 -1.22217 D44 -3.01888 -0.00002 0.00000 -0.00034 -0.00034 -3.01921 D45 -0.98587 0.00000 0.00000 0.00007 0.00007 -0.98580 D46 1.25442 0.00000 0.00000 -0.00009 -0.00009 1.25434 D47 1.13713 -0.00002 0.00000 -0.00030 -0.00030 1.13683 D48 -3.11305 0.00000 0.00000 0.00011 0.00011 -3.11294 D49 -0.87275 0.00001 0.00000 -0.00005 -0.00005 -0.87280 D50 -0.90001 -0.00002 0.00000 -0.00043 -0.00043 -0.90044 D51 1.13299 0.00000 0.00000 -0.00002 -0.00002 1.13297 D52 -2.90989 0.00001 0.00000 -0.00018 -0.00018 -2.91008 D53 -1.77736 0.00001 0.00000 0.00234 0.00234 -1.77502 D54 2.48707 0.00001 0.00000 0.00227 0.00227 2.48933 D55 0.41389 0.00001 0.00000 0.00259 0.00259 0.41648 D56 -0.00025 0.00000 0.00000 0.00153 0.00153 0.00128 D57 2.15891 0.00001 0.00000 0.00222 0.00222 2.16113 D58 -2.08912 0.00001 0.00000 0.00207 0.00207 -2.08705 D59 2.08859 -0.00001 0.00000 0.00122 0.00122 2.08981 D60 -2.03544 0.00000 0.00000 0.00191 0.00191 -2.03353 D61 -0.00028 0.00000 0.00000 0.00176 0.00176 0.00148 D62 -2.15940 -0.00001 0.00000 0.00086 0.00086 -2.15853 D63 -0.00024 0.00000 0.00000 0.00156 0.00156 0.00132 D64 2.03492 0.00000 0.00000 0.00141 0.00141 2.03633 D65 -0.44785 -0.00001 0.00000 -0.00318 -0.00318 -0.45103 D66 1.27451 -0.00001 0.00000 -0.00423 -0.00422 1.27029 D67 1.77774 -0.00001 0.00000 -0.00466 -0.00466 1.77308 D68 -0.41351 -0.00001 0.00000 -0.00498 -0.00498 -0.41850 D69 -2.48666 -0.00001 0.00000 -0.00479 -0.00479 -2.49145 D70 0.44768 0.00001 0.00000 0.00425 0.00425 0.45192 D71 -1.27473 0.00001 0.00000 0.00585 0.00585 -1.26888 D72 1.92684 -0.00002 0.00000 0.00200 0.00200 1.92884 D73 -2.24239 0.00000 0.00000 0.00224 0.00224 -2.24015 D74 -0.15891 0.00000 0.00000 0.00217 0.00217 -0.15674 D75 -1.90844 -0.00001 0.00000 -0.00202 -0.00202 -1.91046 D76 2.69687 0.00002 0.00000 -0.00297 -0.00297 2.69390 D77 0.09922 0.00000 0.00000 -0.00082 -0.00082 0.09840 D78 -1.57869 0.00001 0.00000 0.00196 0.00195 -1.57673 D79 -0.47967 0.00000 0.00000 -0.00183 -0.00183 -0.48150 D80 2.59208 0.00000 0.00000 0.00176 0.00176 2.59384 D81 -2.59209 -0.00001 0.00000 -0.00202 -0.00202 -2.59411 D82 0.47961 0.00000 0.00000 0.00192 0.00192 0.48153 D83 1.57863 -0.00001 0.00000 -0.00186 -0.00186 1.57677 D84 0.15898 0.00000 0.00000 -0.00270 -0.00270 0.15628 D85 -1.92674 0.00002 0.00000 -0.00267 -0.00267 -1.92941 D86 2.24244 0.00000 0.00000 -0.00266 -0.00266 2.23979 D87 1.90851 0.00001 0.00000 0.00188 0.00188 1.91038 D88 -0.09941 0.00000 0.00000 0.00220 0.00220 -0.09720 D89 -2.69646 -0.00002 0.00000 0.00044 0.00044 -2.69602 D90 0.00002 0.00000 0.00000 -0.00009 -0.00009 -0.00007 D91 2.00708 0.00001 0.00000 0.00030 0.00030 2.00738 D92 -1.76563 0.00002 0.00000 0.00221 0.00221 -1.76342 D93 -2.00695 -0.00001 0.00000 -0.00125 -0.00125 -2.00820 D94 0.00012 0.00000 0.00000 -0.00087 -0.00087 -0.00075 D95 2.51059 0.00001 0.00000 0.00105 0.00105 2.51164 D96 1.76511 -0.00002 0.00000 0.00119 0.00119 1.76630 D97 -2.51101 -0.00001 0.00000 0.00158 0.00158 -2.50944 D98 -0.00055 0.00000 0.00000 0.00349 0.00349 0.00295 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.009596 0.001800 NO RMS Displacement 0.001491 0.001200 NO Predicted change in Energy=-4.326184D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118150 -0.701585 -0.657867 2 1 0 -2.685802 -1.241141 -1.412390 3 6 0 -1.173652 -1.363318 0.112799 4 1 0 -1.072631 -2.442801 0.017199 5 6 0 -2.117767 0.705295 -0.655867 6 1 0 -2.685145 1.247252 -1.408900 7 6 0 -1.173810 1.364734 0.117105 8 1 0 -1.071703 2.444310 0.023867 9 6 0 -0.726681 0.777594 1.439960 10 1 0 -1.415258 1.139895 2.214645 11 1 0 0.255826 1.181479 1.704997 12 6 0 -0.727543 -0.780074 1.437870 13 1 0 0.254150 -1.185702 1.703113 14 1 0 -1.417648 -1.143713 2.210533 15 8 0 1.819817 -1.149055 -0.248248 16 6 0 2.429387 -0.002165 0.337733 17 1 0 2.261949 -0.003237 1.423908 18 1 0 3.506574 -0.002548 0.124005 19 8 0 1.821339 1.147037 -0.245536 20 6 0 0.737815 -0.694256 -0.998589 21 1 0 0.456981 -1.340356 -1.813023 22 6 0 0.739355 0.695420 -0.997246 23 1 0 0.457770 1.344456 -1.808987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087499 0.000000 3 C 1.387045 2.151216 0.000000 4 H 2.140247 2.467799 1.088406 0.000000 5 C 1.406882 2.164164 2.400284 3.384647 0.000000 6 H 2.164140 2.488395 3.378647 4.272054 1.087517 7 C 2.400424 3.378766 2.728056 3.810189 1.386868 8 H 3.384741 4.272084 3.810031 4.887115 2.140201 9 C 2.919767 4.006164 2.558250 3.537637 2.516514 10 H 3.483739 4.520952 3.277530 4.216856 2.987012 11 H 3.842502 4.923451 3.324829 4.212940 3.381475 12 C 2.516358 3.488745 1.514925 2.214058 2.919380 13 H 3.381776 4.284012 2.144590 2.486554 3.842741 14 H 2.985615 3.839698 2.123263 2.572427 3.482132 15 O 3.984420 4.654494 3.022767 3.179700 4.371423 16 C 4.707494 5.546454 3.858137 4.280604 4.707903 17 H 4.899668 5.835858 3.920737 4.364599 4.899939 18 H 5.721670 6.499242 4.874047 5.189928 5.722103 19 O 4.371155 5.232520 3.924316 4.618552 3.984980 20 C 2.876227 3.491628 2.310094 2.714212 3.198523 21 H 2.893737 3.169769 2.523546 2.627700 3.486119 22 C 3.198771 3.956553 3.021622 3.763086 2.877461 23 H 3.485216 4.089578 3.699574 4.474416 2.893373 6 7 8 9 10 6 H 0.000000 7 C 2.150959 0.000000 8 H 2.467583 1.088395 0.000000 9 C 3.488862 1.514795 2.214114 0.000000 10 H 3.841122 2.123329 2.572749 1.097970 0.000000 11 H 4.283689 2.144491 2.486619 1.094845 1.747567 12 C 4.005789 2.558080 3.537584 1.557670 2.182341 13 H 4.923754 3.325540 4.213638 2.210388 2.908091 14 H 4.519242 3.276310 4.216052 2.182347 2.283613 15 O 5.232981 3.926120 4.620304 3.612018 4.665924 16 C 5.547090 3.860067 4.282684 3.432738 4.428137 17 H 5.836288 3.922183 4.366215 3.088991 3.931141 18 H 6.499938 4.876013 5.192087 4.501201 5.468125 19 O 4.655304 3.024866 3.182010 3.077302 4.065478 20 C 3.956572 3.022998 3.764355 3.202750 4.280737 21 H 4.090475 3.701673 4.476018 4.058161 5.087145 22 C 3.493018 2.312997 2.716840 2.845344 3.893091 23 H 3.169769 2.524340 2.628368 3.504270 4.442938 11 12 13 14 15 11 H 0.000000 12 C 2.210443 0.000000 13 H 2.367182 1.094811 0.000000 14 H 2.909054 1.097946 1.747612 0.000000 15 O 3.419448 3.077042 2.502092 4.065318 0.000000 16 C 2.827506 3.432441 2.827840 4.428339 1.424888 17 H 2.346720 3.088808 2.346793 3.931781 2.074725 18 H 3.803791 4.500949 3.804169 5.468439 2.073210 19 O 2.501320 3.611705 3.419794 4.665924 2.296094 20 C 3.325668 2.844463 2.788305 3.891849 1.393048 21 H 4.333196 3.505042 3.525376 4.443186 2.083853 22 C 2.787861 3.202914 3.326557 4.280761 2.265057 23 H 3.523553 4.057176 4.333360 5.085737 3.241709 16 17 18 19 20 16 C 0.000000 17 H 1.099005 0.000000 18 H 1.098186 1.799678 0.000000 19 O 1.424988 2.074683 2.073192 0.000000 20 C 2.264103 2.944313 3.066709 2.265275 0.000000 21 H 3.210435 3.939990 3.852510 3.241237 1.076856 22 C 2.263847 2.944214 3.066247 1.392737 1.389677 23 H 3.210774 3.939917 3.853062 2.083908 2.211678 21 22 23 21 H 0.000000 22 C 2.211247 0.000000 23 H 2.684816 1.076783 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 -2.109885 -0.704862 -0.722545 2 1 0 -2.652551 -1.246677 -1.493651 3 6 0 -1.190141 -1.363968 0.079668 4 1 0 -1.085248 -2.443584 -0.010071 5 6 0 -2.110674 0.702020 -0.723875 6 1 0 -2.653965 1.241717 -1.496050 7 6 0 -1.192584 1.364086 0.077487 8 1 0 -1.088381 2.443528 -0.014982 9 6 0 -0.787771 0.780440 1.415428 10 1 0 -1.501193 1.143965 2.166706 11 1 0 0.185385 1.185794 1.710967 12 6 0 -0.787340 -0.777229 1.417010 13 1 0 0.185634 -1.181386 1.714651 14 1 0 -1.501652 -1.139648 2.167941 15 8 0 1.813222 -1.147970 -0.185430 16 6 0 2.402727 0.000819 0.417126 17 1 0 2.200443 0.002153 1.497354 18 1 0 3.486231 0.000863 0.238153 19 8 0 1.812849 1.148122 -0.188123 20 6 0 0.755554 -0.695868 -0.971258 21 1 0 0.501568 -1.344121 -1.792766 22 6 0 0.755956 0.693808 -0.973166 23 1 0 0.500114 1.340693 -1.795083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116423 1.0146706 0.9502147 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8549304271 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\exo ts b3lyp 631g d optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000662 0.000164 -0.000156 Ang= 0.08 deg. 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) = -500.506564901 A.U. after 9 cycles NFock= 9 Conv=0.44D-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 0.000032291 0.000010608 0.000004661 2 1 0.000002220 -0.000000207 -0.000003025 3 6 -0.000028937 0.000021209 0.000007831 4 1 0.000007814 0.000001608 -0.000010435 5 6 -0.000041037 -0.000020897 -0.000011686 6 1 -0.000000901 -0.000002389 0.000000473 7 6 0.000059265 0.000001193 -0.000016878 8 1 -0.000016022 0.000002667 0.000004473 9 6 -0.000008610 0.000003280 0.000026686 10 1 0.000004964 -0.000002550 -0.000000497 11 1 0.000005657 0.000004657 -0.000013919 12 6 -0.000006642 -0.000009324 -0.000001702 13 1 0.000018902 -0.000007174 -0.000005526 14 1 0.000003387 0.000000637 0.000002407 15 8 0.000004231 0.000053751 0.000022587 16 6 -0.000049426 -0.000004682 -0.000039432 17 1 -0.000014741 0.000000288 -0.000004822 18 1 -0.000000480 -0.000004873 -0.000004030 19 8 0.000031940 -0.000057521 0.000013210 20 6 0.000060860 -0.000033133 -0.000003729 21 1 -0.000013120 -0.000001969 0.000011353 22 6 -0.000070344 0.000042670 0.000037563 23 1 0.000018733 0.000002151 -0.000015562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070344 RMS 0.000023108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050581 RMS 0.000007982 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 --- -0.03990 0.00053 0.00116 0.00210 0.00378 Eigenvalues --- 0.00537 0.01372 0.01425 0.01473 0.01480 Eigenvalues --- 0.01779 0.01956 0.02287 0.02329 0.02501 Eigenvalues --- 0.02858 0.03065 0.03281 0.03284 0.03657 Eigenvalues --- 0.04016 0.04246 0.04683 0.04933 0.05223 Eigenvalues --- 0.05230 0.05355 0.05420 0.06065 0.06359 Eigenvalues --- 0.08154 0.08261 0.08777 0.09277 0.11104 Eigenvalues --- 0.11644 0.12035 0.12651 0.15398 0.16157 Eigenvalues --- 0.16859 0.18778 0.22885 0.23765 0.25386 Eigenvalues --- 0.25873 0.27419 0.28169 0.29652 0.30200 Eigenvalues --- 0.30796 0.31875 0.33140 0.33769 0.34975 Eigenvalues --- 0.35000 0.35866 0.35955 0.38578 0.38712 Eigenvalues --- 0.40519 0.40824 0.43029 Eigenvectors required to have negative eigenvalues: R6 R11 D97 D95 D76 1 0.56843 0.56276 -0.17133 0.16853 0.14818 D89 R26 D96 D92 D5 1 -0.14555 -0.13228 -0.11724 0.11371 -0.10661 RFO step: Lambda0=1.480868383D-08 Lambda=-4.87722659D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087119 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05508 0.00000 0.00000 0.00004 0.00004 2.05511 R2 2.62114 -0.00001 0.00000 -0.00042 -0.00042 2.62072 R3 2.65862 -0.00001 0.00000 -0.00001 -0.00001 2.65862 R4 2.05679 0.00000 0.00000 -0.00002 -0.00002 2.05677 R5 2.86279 -0.00001 0.00000 -0.00028 -0.00028 2.86252 R6 4.36544 -0.00001 0.00000 0.00636 0.00636 4.37180 R7 2.05511 0.00000 0.00000 -0.00004 -0.00004 2.05507 R8 2.62080 0.00003 0.00000 0.00036 0.00036 2.62116 R9 2.05677 0.00000 0.00000 0.00003 0.00003 2.05680 R10 2.86255 0.00001 0.00000 0.00029 0.00029 2.86283 R11 4.37093 -0.00002 0.00000 -0.00603 -0.00603 4.36490 R12 2.07486 0.00000 0.00000 -0.00006 -0.00006 2.07481 R13 2.06896 0.00000 0.00000 -0.00005 -0.00005 2.06890 R14 2.94357 0.00000 0.00000 0.00003 0.00003 2.94360 R15 4.43466 0.00000 0.00000 0.00112 0.00113 4.43578 R16 2.06889 0.00001 0.00000 0.00010 0.00010 2.06899 R17 2.07482 0.00000 0.00000 0.00005 0.00005 2.07487 R18 4.43480 -0.00001 0.00000 0.00102 0.00102 4.43582 R19 2.69265 -0.00005 0.00000 0.00008 0.00008 2.69273 R20 2.63248 -0.00002 0.00000 -0.00072 -0.00072 2.63176 R21 2.07682 -0.00001 0.00000 -0.00002 -0.00002 2.07680 R22 2.07527 0.00000 0.00000 0.00003 0.00003 2.07530 R23 2.69284 -0.00004 0.00000 -0.00035 -0.00035 2.69249 R24 2.63189 -0.00001 0.00000 0.00065 0.00065 2.63254 R25 2.03496 0.00000 0.00000 -0.00016 -0.00016 2.03480 R26 2.62611 0.00001 0.00000 0.00000 0.00000 2.62611 R27 2.03483 0.00001 0.00000 0.00016 0.00016 2.03498 A1 2.09929 -0.00001 0.00000 -0.00021 -0.00021 2.09908 A2 2.09125 -0.00001 0.00000 -0.00007 -0.00007 2.09117 A3 2.06702 0.00001 0.00000 0.00047 0.00047 2.06748 A4 2.08010 0.00000 0.00000 0.00021 0.00021 2.08031 A5 2.09767 0.00001 0.00000 0.00071 0.00071 2.09837 A6 1.72942 0.00000 0.00000 -0.00129 -0.00129 1.72813 A7 2.01677 0.00000 0.00000 0.00033 0.00033 2.01710 A8 1.73979 -0.00001 0.00000 -0.00012 -0.00012 1.73968 A9 1.63648 0.00000 0.00000 -0.00137 -0.00137 1.63511 A10 2.09118 0.00000 0.00000 0.00007 0.00007 2.09126 A11 2.06743 -0.00001 0.00000 -0.00046 -0.00046 2.06696 A12 2.09911 0.00001 0.00000 0.00020 0.00020 2.09931 A13 2.08030 0.00000 0.00000 -0.00027 -0.00027 2.08003 A14 2.09825 0.00000 0.00000 -0.00059 -0.00059 2.09766 A15 1.72832 0.00000 0.00000 0.00122 0.00122 1.72954 A16 2.01704 0.00000 0.00000 -0.00029 -0.00029 2.01675 A17 1.73976 0.00001 0.00000 0.00006 0.00006 1.73982 A18 1.63526 0.00000 0.00000 0.00130 0.00130 1.63656 A19 1.87879 0.00000 0.00000 -0.00021 -0.00021 1.87858 A20 1.91060 -0.00001 0.00000 -0.00001 -0.00001 1.91060 A21 1.96738 0.00000 0.00000 0.00007 0.00007 1.96744 A22 1.84446 0.00000 0.00000 0.00015 0.00015 1.84461 A23 1.90771 0.00000 0.00000 0.00004 0.00004 1.90775 A24 1.94950 0.00000 0.00000 -0.00003 -0.00003 1.94947 A25 2.15546 -0.00001 0.00000 -0.00020 -0.00020 2.15526 A26 1.96745 0.00000 0.00000 -0.00009 -0.00009 1.96736 A27 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 A28 1.87857 0.00000 0.00000 0.00024 0.00024 1.87881 A29 1.94946 0.00000 0.00000 0.00005 0.00005 1.94951 A30 1.90774 0.00000 0.00000 -0.00004 -0.00004 1.90769 A31 1.84460 0.00000 0.00000 -0.00016 -0.00016 1.84444 A32 2.15513 -0.00001 0.00000 0.00042 0.00042 2.15555 A33 1.86608 0.00000 0.00000 -0.00008 -0.00008 1.86600 A34 1.91823 0.00000 0.00000 -0.00022 -0.00022 1.91801 A35 1.91697 -0.00001 0.00000 -0.00017 -0.00017 1.91680 A36 1.87365 0.00001 0.00000 0.00005 0.00005 1.87370 A37 1.91961 0.00000 0.00000 -0.00002 -0.00002 1.91959 A38 1.91805 0.00000 0.00000 0.00020 0.00020 1.91825 A39 1.91683 0.00000 0.00000 0.00017 0.00017 1.91700 A40 1.05726 0.00001 0.00000 -0.00026 -0.00026 1.05700 A41 1.82155 0.00000 0.00000 -0.00001 -0.00001 1.82154 A42 1.82185 0.00000 0.00000 -0.00056 -0.00056 1.82129 A43 1.86597 0.00001 0.00000 0.00017 0.00017 1.86614 A44 1.86397 0.00001 0.00000 -0.00035 -0.00035 1.86362 A45 1.54509 -0.00001 0.00000 -0.00218 -0.00218 1.54292 A46 1.86510 -0.00001 0.00000 -0.00140 -0.00140 1.86370 A47 1.99769 0.00000 0.00000 0.00070 0.00070 1.99840 A48 1.90191 0.00000 0.00000 0.00066 0.00066 1.90257 A49 2.21556 0.00000 0.00000 0.00111 0.00111 2.21667 A50 1.86368 0.00001 0.00000 0.00036 0.00036 1.86404 A51 1.86389 0.00000 0.00000 0.00137 0.00137 1.86527 A52 1.54326 0.00000 0.00000 0.00201 0.00201 1.54527 A53 1.90249 -0.00002 0.00000 -0.00071 -0.00071 1.90179 A54 1.99829 0.00001 0.00000 -0.00066 -0.00067 1.99762 A55 2.21647 0.00000 0.00000 -0.00096 -0.00097 2.21550 D1 -0.09707 0.00000 0.00000 0.00194 0.00194 -0.09513 D2 -2.77947 0.00000 0.00000 -0.00118 -0.00118 -2.78065 D3 1.76213 0.00000 0.00000 0.00106 0.00106 1.76319 D4 -2.99698 0.00000 0.00000 0.00111 0.00111 -2.99587 D5 0.60381 -0.00001 0.00000 -0.00201 -0.00201 0.60179 D6 -1.13778 -0.00001 0.00000 0.00022 0.00022 -1.13755 D7 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D8 -2.90179 0.00000 0.00000 0.00091 0.00091 -2.90088 D9 2.90104 0.00000 0.00000 0.00087 0.00087 2.90191 D10 -0.00074 0.00001 0.00000 0.00172 0.00172 0.00098 D11 -0.57233 0.00000 0.00000 0.00267 0.00267 -0.56966 D12 -2.75352 0.00000 0.00000 0.00267 0.00267 -2.75085 D13 1.53278 0.00000 0.00000 0.00273 0.00273 1.53550 D14 3.01257 0.00000 0.00000 -0.00030 -0.00030 3.01226 D15 0.83138 0.00000 0.00000 -0.00031 -0.00031 0.83107 D16 -1.16551 0.00000 0.00000 -0.00025 -0.00025 -1.16576 D17 1.22172 0.00000 0.00000 0.00046 0.00046 1.22218 D18 -0.95947 0.00000 0.00000 0.00045 0.00045 -0.95902 D19 -2.95636 0.00000 0.00000 0.00051 0.00051 -2.95585 D20 3.01954 0.00000 0.00000 -0.00034 -0.00034 3.01920 D21 -1.25401 0.00000 0.00000 -0.00034 -0.00034 -1.25436 D22 0.98607 0.00000 0.00000 -0.00024 -0.00024 0.98582 D23 -1.13637 -0.00001 0.00000 -0.00054 -0.00054 -1.13692 D24 0.87326 0.00000 0.00000 -0.00054 -0.00054 0.87272 D25 3.11334 0.00000 0.00000 -0.00044 -0.00044 3.11290 D26 0.90090 -0.00001 0.00000 -0.00053 -0.00054 0.90036 D27 2.91053 -0.00001 0.00000 -0.00053 -0.00054 2.91000 D28 -1.13257 -0.00001 0.00000 -0.00044 -0.00044 -1.13301 D29 2.99603 0.00000 0.00000 0.00105 0.00105 2.99708 D30 -0.60211 0.00000 0.00000 -0.00184 -0.00184 -0.60395 D31 1.13750 0.00000 0.00000 0.00030 0.00030 1.13780 D32 0.09538 0.00001 0.00000 0.00193 0.00193 0.09731 D33 2.78042 0.00000 0.00000 -0.00096 -0.00096 2.77946 D34 -1.76315 0.00000 0.00000 0.00118 0.00118 -1.76197 D35 -1.53521 0.00000 0.00000 0.00256 0.00256 -1.53266 D36 2.75114 0.00000 0.00000 0.00250 0.00250 2.75364 D37 0.56996 0.00000 0.00000 0.00251 0.00251 0.57246 D38 1.16561 0.00000 0.00000 -0.00023 -0.00023 1.16538 D39 -0.83123 -0.00001 0.00000 -0.00028 -0.00028 -0.83151 D40 -3.01240 -0.00001 0.00000 -0.00028 -0.00028 -3.01268 D41 2.95585 0.00000 0.00000 0.00045 0.00045 2.95630 D42 0.95901 0.00000 0.00000 0.00039 0.00039 0.95940 D43 -1.22217 0.00000 0.00000 0.00040 0.00040 -1.22177 D44 -3.01921 0.00001 0.00000 -0.00031 -0.00031 -3.01953 D45 -0.98580 0.00000 0.00000 -0.00028 -0.00028 -0.98608 D46 1.25434 0.00000 0.00000 -0.00030 -0.00030 1.25404 D47 1.13683 0.00001 0.00000 -0.00041 -0.00041 1.13642 D48 -3.11294 0.00000 0.00000 -0.00038 -0.00038 -3.11332 D49 -0.87280 0.00000 0.00000 -0.00040 -0.00040 -0.87320 D50 -0.90044 0.00001 0.00000 -0.00041 -0.00041 -0.90085 D51 1.13297 0.00000 0.00000 -0.00038 -0.00038 1.13259 D52 -2.91008 0.00000 0.00000 -0.00040 -0.00040 -2.91047 D53 -1.77502 0.00000 0.00000 0.00217 0.00217 -1.77285 D54 2.48933 0.00000 0.00000 0.00234 0.00234 2.49167 D55 0.41648 0.00000 0.00000 0.00222 0.00222 0.41870 D56 0.00128 0.00000 0.00000 -0.00276 -0.00276 -0.00148 D57 2.16113 -0.00001 0.00000 -0.00277 -0.00277 2.15836 D58 -2.08705 0.00000 0.00000 -0.00297 -0.00297 -2.09002 D59 2.08981 0.00000 0.00000 -0.00296 -0.00296 2.08685 D60 -2.03353 0.00000 0.00000 -0.00297 -0.00297 -2.03649 D61 0.00148 0.00000 0.00000 -0.00317 -0.00317 -0.00168 D62 -2.15853 0.00001 0.00000 -0.00277 -0.00277 -2.16130 D63 0.00132 0.00000 0.00000 -0.00279 -0.00279 -0.00147 D64 2.03633 0.00000 0.00000 -0.00298 -0.00298 2.03335 D65 -0.45103 0.00000 0.00000 -0.00100 -0.00100 -0.45203 D66 1.27029 0.00000 0.00000 -0.00169 -0.00169 1.26860 D67 1.77308 0.00000 0.00000 0.00200 0.00200 1.77508 D68 -0.41850 0.00000 0.00000 0.00207 0.00207 -0.41642 D69 -2.49145 0.00000 0.00000 0.00220 0.00220 -2.48925 D70 0.45192 0.00000 0.00000 -0.00091 -0.00091 0.45101 D71 -1.26888 0.00000 0.00000 -0.00115 -0.00115 -1.27004 D72 1.92884 0.00001 0.00000 0.00110 0.00110 1.92994 D73 -2.24015 0.00000 0.00000 0.00082 0.00082 -2.23933 D74 -0.15674 0.00000 0.00000 0.00096 0.00096 -0.15579 D75 -1.91046 0.00000 0.00000 -0.00016 -0.00016 -1.91061 D76 2.69390 0.00000 0.00000 0.00228 0.00228 2.69618 D77 0.09840 -0.00001 0.00000 -0.00165 -0.00165 0.09675 D78 -1.57673 -0.00001 0.00000 0.00010 0.00010 -1.57664 D79 -0.48150 0.00000 0.00000 -0.00027 -0.00027 -0.48177 D80 2.59384 0.00000 0.00000 0.00046 0.00046 2.59431 D81 -2.59411 0.00001 0.00000 0.00010 0.00010 -2.59401 D82 0.48153 0.00001 0.00000 0.00014 0.00014 0.48167 D83 1.57677 0.00001 0.00000 -0.00022 -0.00022 1.57654 D84 0.15628 0.00000 0.00000 0.00010 0.00010 0.15639 D85 -1.92941 0.00000 0.00000 0.00023 0.00023 -1.92918 D86 2.23979 0.00000 0.00000 0.00002 0.00002 2.23981 D87 1.91038 0.00000 0.00000 0.00033 0.00033 1.91071 D88 -0.09720 -0.00001 0.00000 -0.00112 -0.00111 -0.09832 D89 -2.69602 0.00001 0.00000 0.00259 0.00259 -2.69343 D90 -0.00007 0.00000 0.00000 0.00013 0.00013 0.00006 D91 2.00738 0.00001 0.00000 0.00091 0.00091 2.00829 D92 -1.76342 -0.00001 0.00000 -0.00325 -0.00325 -1.76667 D93 -2.00820 0.00000 0.00000 0.00094 0.00095 -2.00725 D94 -0.00075 0.00001 0.00000 0.00173 0.00173 0.00098 D95 2.51164 -0.00001 0.00000 -0.00243 -0.00243 2.50921 D96 1.76630 -0.00001 0.00000 -0.00342 -0.00343 1.76287 D97 -2.50944 0.00000 0.00000 -0.00264 -0.00264 -2.51208 D98 0.00295 -0.00002 0.00000 -0.00680 -0.00680 -0.00385 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003596 0.001800 NO RMS Displacement 0.000871 0.001200 YES Predicted change in Energy=-2.364612D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118544 -0.701461 -0.657708 2 1 0 -2.686411 -1.240883 -1.412194 3 6 0 -1.175543 -1.363933 0.113759 4 1 0 -1.074534 -2.443362 0.017672 5 6 0 -2.117393 0.705417 -0.656148 6 1 0 -2.684368 1.247505 -1.409360 7 6 0 -1.172123 1.364108 0.116204 8 1 0 -1.070003 2.443734 0.023391 9 6 0 -0.726787 0.777041 1.439869 10 1 0 -1.416558 1.139499 2.213375 11 1 0 0.255335 1.180927 1.706204 12 6 0 -0.727640 -0.780645 1.438037 13 1 0 0.254451 -1.186291 1.701987 14 1 0 -1.416538 -1.144126 2.211887 15 8 0 1.820125 -1.148332 -0.248364 16 6 0 2.429531 -0.001304 0.337618 17 1 0 2.262492 -0.002915 1.423843 18 1 0 3.506658 -0.001509 0.123516 19 8 0 1.820990 1.147682 -0.245110 20 6 0 0.738767 -0.693669 -0.999011 21 1 0 0.456249 -1.340451 -1.812209 22 6 0 0.738476 0.696006 -0.996654 23 1 0 0.458544 1.344483 -1.809524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087520 0.000000 3 C 1.386824 2.150906 0.000000 4 H 2.140167 2.467513 1.088394 0.000000 5 C 1.406879 2.164133 2.400427 3.384730 0.000000 6 H 2.164164 2.488391 3.378765 4.272059 1.087497 7 C 2.400256 3.378616 2.728045 3.809995 1.387060 8 H 3.384610 4.272012 3.810202 4.887101 2.140221 9 C 2.919380 4.005796 2.558069 3.537593 2.516387 10 H 3.482102 4.519236 3.276225 4.216039 2.985592 11 H 3.842755 4.923763 3.325599 4.213687 3.381812 12 C 2.516551 3.488899 1.514779 2.214135 2.919829 13 H 3.381468 4.283664 2.144507 2.486633 3.842526 14 H 2.987196 3.841341 2.123331 2.572850 3.483910 15 O 3.985018 4.655312 3.025168 3.182283 4.371124 16 C 4.708065 5.547185 3.860496 4.283045 4.707605 17 H 4.900439 5.836721 3.922853 4.366788 4.900152 18 H 5.722163 6.499889 4.876403 5.192414 5.721676 19 O 4.371441 5.232972 3.926348 4.620466 3.984397 20 C 2.877633 3.493137 2.313459 2.717191 3.198851 21 H 2.893223 3.169580 2.524410 2.628340 3.485066 22 C 3.198494 3.956522 3.023216 3.764504 2.876112 23 H 3.486252 4.090567 3.701996 4.476242 2.893810 6 7 8 9 10 6 H 0.000000 7 C 2.151238 0.000000 8 H 2.467775 1.088409 0.000000 9 C 3.488777 1.514947 2.214063 0.000000 10 H 3.839690 2.123282 2.572385 1.097940 0.000000 11 H 4.284043 2.144596 2.486576 1.094816 1.747617 12 C 4.006226 2.558276 3.537663 1.557687 2.182364 13 H 4.923465 3.324810 4.212950 2.210476 2.909139 14 H 4.521142 3.277631 4.216912 2.182349 2.283625 15 O 5.232438 3.924132 4.618401 3.611641 4.665881 16 C 5.546478 3.858145 4.280618 3.432655 4.428577 17 H 5.836267 3.921129 4.364961 3.089398 3.932414 18 H 6.499119 4.874009 5.189901 4.501221 5.468772 19 O 4.654428 3.022601 3.179574 3.076963 4.065211 20 C 3.956563 3.021531 3.763011 3.202963 4.280812 21 H 4.089410 3.699326 4.474252 4.057013 5.085557 22 C 3.491466 2.309806 2.713971 2.844329 3.891677 23 H 3.169769 2.523467 2.627620 3.505076 4.443168 11 12 13 14 15 11 H 0.000000 12 C 2.210412 0.000000 13 H 2.367222 1.094862 0.000000 14 H 2.908049 1.097972 1.747565 0.000000 15 O 3.419701 3.077377 2.501328 4.065568 0.000000 16 C 2.828043 3.433078 2.827837 4.428450 1.424929 17 H 2.347315 3.089653 2.347332 3.931747 2.074596 18 H 3.804492 4.501589 3.804225 5.468522 2.073136 19 O 2.502000 3.612056 3.419453 4.665919 2.296016 20 C 3.326560 2.845543 2.787943 3.893342 1.392668 21 H 4.333237 3.504151 3.523359 4.442884 2.083910 22 C 2.788192 3.202767 3.325656 4.280760 2.265279 23 H 3.525391 4.058307 4.333264 5.087323 3.241180 16 17 18 19 20 16 C 0.000000 17 H 1.098995 0.000000 18 H 1.098200 1.799667 0.000000 19 O 1.424802 2.074657 2.073162 0.000000 20 C 2.263764 2.944334 3.066003 2.264983 0.000000 21 H 3.210750 3.939994 3.852894 3.241778 1.076771 22 C 2.264109 2.944474 3.066618 1.393079 1.389677 23 H 3.210319 3.940098 3.852186 2.083838 2.211225 21 22 23 21 H 0.000000 22 C 2.211773 0.000000 23 H 2.684936 1.076866 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 -2.110739 -0.701730 -0.724083 2 1 0 -2.653986 -1.241213 -1.496442 3 6 0 -1.192945 -1.364094 0.077296 4 1 0 -1.088762 -2.443509 -0.015503 5 6 0 -2.109816 0.705148 -0.722474 6 1 0 -2.652349 1.247175 -1.493521 7 6 0 -1.189950 1.363948 0.079876 8 1 0 -1.085035 2.443588 -0.009595 9 6 0 -0.787328 0.776918 1.417170 10 1 0 -1.501657 1.139279 2.168103 11 1 0 0.185673 1.180925 1.714947 12 6 0 -0.787925 -0.780768 1.415296 13 1 0 0.185225 -1.186293 1.710681 14 1 0 -1.501300 -1.144346 2.166594 15 8 0 1.812790 -1.148111 -0.188323 16 6 0 2.402895 -0.001014 0.416960 17 1 0 2.201020 -0.002660 1.497254 18 1 0 3.486350 -0.001080 0.237600 19 8 0 1.813260 1.147903 -0.185020 20 6 0 0.756067 -0.693573 -0.973344 21 1 0 0.499922 -1.340380 -1.795211 22 6 0 0.755525 0.696102 -0.970985 23 1 0 0.501791 1.344554 -1.792428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116749 1.0146329 0.9501828 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8533241811 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\exo ts b3lyp 631g d optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001218 0.000004 0.000287 Ang= -0.14 deg. 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) = -500.506564819 A.U. after 8 cycles NFock= 8 Conv=0.44D-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 -0.000054381 0.000014308 -0.000013560 2 1 -0.000001818 0.000002348 0.000001920 3 6 0.000070098 -0.000016189 -0.000015956 4 1 -0.000019745 -0.000003388 0.000009736 5 6 0.000047472 0.000001149 0.000011394 6 1 0.000002479 0.000001194 -0.000002935 7 6 -0.000050845 -0.000016973 0.000015339 8 1 0.000013710 -0.000002617 -0.000010199 9 6 -0.000000421 0.000005406 -0.000011325 10 1 0.000000439 0.000000210 0.000002347 11 1 0.000016231 0.000003304 -0.000005146 12 6 -0.000003947 0.000003716 0.000028710 13 1 -0.000001175 -0.000000396 -0.000019551 14 1 0.000004344 0.000002209 -0.000000430 15 8 0.000025156 0.000016735 -0.000002753 16 6 -0.000011707 0.000006193 -0.000007200 17 1 -0.000014043 0.000000118 0.000004982 18 1 0.000000067 0.000006786 -0.000000647 19 8 -0.000013527 -0.000010579 0.000010951 20 6 -0.000096235 -0.000020599 0.000032698 21 1 0.000022633 -0.000000489 -0.000020139 22 6 0.000085404 0.000008610 -0.000024213 23 1 -0.000020187 -0.000001054 0.000015978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096235 RMS 0.000023756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035398 RMS 0.000006571 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 --- -0.03932 0.00071 0.00121 0.00217 0.00472 Eigenvalues --- 0.00540 0.01372 0.01417 0.01470 0.01480 Eigenvalues --- 0.01771 0.01965 0.02296 0.02326 0.02517 Eigenvalues --- 0.02856 0.03070 0.03280 0.03302 0.03663 Eigenvalues --- 0.04018 0.04247 0.04684 0.04928 0.05223 Eigenvalues --- 0.05231 0.05355 0.05414 0.06056 0.06359 Eigenvalues --- 0.08155 0.08263 0.08779 0.09283 0.11106 Eigenvalues --- 0.11644 0.12041 0.12657 0.15407 0.16159 Eigenvalues --- 0.16861 0.18785 0.22894 0.23774 0.25400 Eigenvalues --- 0.25873 0.27420 0.28170 0.29652 0.30200 Eigenvalues --- 0.30796 0.31875 0.33141 0.33773 0.34975 Eigenvalues --- 0.35000 0.35867 0.35955 0.38583 0.38712 Eigenvalues --- 0.40554 0.40826 0.43030 Eigenvectors required to have negative eigenvalues: R11 R6 D97 D95 D76 1 -0.56583 -0.56434 0.17043 -0.17016 -0.14876 D89 R26 D96 D92 D30 1 0.14871 0.13183 0.11555 -0.11500 -0.10637 RFO step: Lambda0=2.465830144D-09 Lambda=-4.81317542D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086455 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05511 0.00000 0.00000 -0.00002 -0.00002 2.05509 R2 2.62072 0.00004 0.00000 0.00020 0.00020 2.62092 R3 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R4 2.05677 0.00000 0.00000 0.00001 0.00001 2.05678 R5 2.86252 0.00001 0.00000 0.00018 0.00018 2.86269 R6 4.37180 -0.00001 0.00000 -0.00358 -0.00358 4.36823 R7 2.05507 0.00000 0.00000 0.00002 0.00002 2.05509 R8 2.62116 -0.00003 0.00000 -0.00023 -0.00023 2.62093 R9 2.05680 0.00000 0.00000 -0.00001 -0.00001 2.05678 R10 2.86283 -0.00001 0.00000 -0.00015 -0.00015 2.86269 R11 4.36490 0.00000 0.00000 0.00389 0.00389 4.36879 R12 2.07481 0.00000 0.00000 0.00002 0.00002 2.07483 R13 2.06890 0.00000 0.00000 0.00004 0.00004 2.06894 R14 2.94360 0.00000 0.00000 0.00001 0.00001 2.94361 R15 4.43578 -0.00001 0.00000 -0.00622 -0.00621 4.42957 R16 2.06899 0.00000 0.00000 -0.00004 -0.00004 2.06895 R17 2.07487 0.00000 0.00000 -0.00004 -0.00004 2.07483 R18 4.43582 0.00000 0.00000 -0.00555 -0.00555 4.43026 R19 2.69273 0.00000 0.00000 -0.00019 -0.00019 2.69253 R20 2.63176 0.00001 0.00000 0.00039 0.00039 2.63215 R21 2.07680 0.00000 0.00000 0.00005 0.00005 2.07685 R22 2.07530 0.00000 0.00000 -0.00007 -0.00007 2.07523 R23 2.69249 -0.00002 0.00000 0.00008 0.00008 2.69256 R24 2.63254 -0.00001 0.00000 -0.00039 -0.00039 2.63215 R25 2.03480 0.00001 0.00000 0.00009 0.00009 2.03489 R26 2.62611 0.00000 0.00000 0.00002 0.00002 2.62613 R27 2.03498 -0.00001 0.00000 -0.00009 -0.00009 2.03489 A1 2.09908 0.00001 0.00000 0.00012 0.00012 2.09920 A2 2.09117 0.00001 0.00000 0.00004 0.00004 2.09121 A3 2.06748 -0.00002 0.00000 -0.00026 -0.00026 2.06723 A4 2.08031 0.00000 0.00000 -0.00013 -0.00013 2.08018 A5 2.09837 -0.00001 0.00000 -0.00037 -0.00037 2.09800 A6 1.72813 0.00000 0.00000 0.00077 0.00077 1.72890 A7 2.01710 0.00000 0.00000 -0.00019 -0.00019 2.01690 A8 1.73968 0.00001 0.00000 0.00004 0.00004 1.73972 A9 1.63511 0.00000 0.00000 0.00075 0.00075 1.63587 A10 2.09126 -0.00001 0.00000 -0.00004 -0.00004 2.09121 A11 2.06696 0.00002 0.00000 0.00028 0.00028 2.06725 A12 2.09931 -0.00001 0.00000 -0.00012 -0.00012 2.09918 A13 2.08003 0.00000 0.00000 0.00011 0.00011 2.08014 A14 2.09766 0.00001 0.00000 0.00045 0.00045 2.09811 A15 1.72954 0.00000 0.00000 -0.00072 -0.00072 1.72881 A16 2.01675 0.00000 0.00000 0.00017 0.00017 2.01691 A17 1.73982 -0.00001 0.00000 0.00007 0.00007 1.73989 A18 1.63656 0.00000 0.00000 -0.00098 -0.00098 1.63559 A19 1.87858 0.00000 0.00000 0.00023 0.00023 1.87881 A20 1.91060 0.00000 0.00000 -0.00016 -0.00016 1.91043 A21 1.96744 0.00000 0.00000 -0.00005 -0.00005 1.96739 A22 1.84461 0.00000 0.00000 -0.00007 -0.00007 1.84454 A23 1.90775 0.00000 0.00000 -0.00002 -0.00002 1.90773 A24 1.94947 0.00000 0.00000 0.00007 0.00007 1.94954 A25 2.15526 0.00000 0.00000 -0.00020 -0.00020 2.15506 A26 1.96736 0.00000 0.00000 0.00006 0.00006 1.96743 A27 1.91063 0.00000 0.00000 -0.00009 -0.00009 1.91054 A28 1.87881 0.00000 0.00000 -0.00012 -0.00012 1.87869 A29 1.94951 0.00000 0.00000 0.00000 0.00000 1.94951 A30 1.90769 0.00000 0.00000 0.00002 0.00002 1.90771 A31 1.84444 0.00000 0.00000 0.00013 0.00013 1.84456 A32 2.15555 0.00000 0.00000 -0.00085 -0.00085 2.15470 A33 1.86600 0.00000 0.00000 -0.00004 -0.00004 1.86595 A34 1.91801 0.00000 0.00000 0.00012 0.00012 1.91813 A35 1.91680 0.00000 0.00000 0.00010 0.00010 1.91690 A36 1.87370 0.00000 0.00000 -0.00007 -0.00007 1.87362 A37 1.91959 0.00000 0.00000 0.00007 0.00007 1.91966 A38 1.91825 0.00000 0.00000 -0.00012 -0.00012 1.91813 A39 1.91700 0.00000 0.00000 -0.00010 -0.00010 1.91690 A40 1.05700 0.00000 0.00000 0.00159 0.00159 1.05859 A41 1.82154 0.00000 0.00000 0.00113 0.00113 1.82266 A42 1.82129 0.00000 0.00000 0.00161 0.00161 1.82290 A43 1.86614 0.00000 0.00000 -0.00018 -0.00018 1.86596 A44 1.86362 0.00001 0.00000 0.00026 0.00026 1.86388 A45 1.54292 0.00001 0.00000 0.00127 0.00127 1.54418 A46 1.86370 0.00001 0.00000 0.00080 0.00080 1.86450 A47 1.99840 0.00000 0.00000 -0.00044 -0.00044 1.99796 A48 1.90257 -0.00002 0.00000 -0.00042 -0.00042 1.90214 A49 2.21667 0.00000 0.00000 -0.00059 -0.00059 2.21607 A50 1.86404 0.00000 0.00000 -0.00009 -0.00009 1.86396 A51 1.86527 -0.00001 0.00000 -0.00082 -0.00082 1.86445 A52 1.54527 0.00000 0.00000 -0.00115 -0.00115 1.54413 A53 1.90179 0.00001 0.00000 0.00033 0.00033 1.90211 A54 1.99762 0.00000 0.00000 0.00035 0.00035 1.99797 A55 2.21550 0.00000 0.00000 0.00063 0.00063 2.21613 D1 -0.09513 -0.00001 0.00000 -0.00116 -0.00116 -0.09629 D2 -2.78065 0.00000 0.00000 0.00060 0.00060 -2.78005 D3 1.76319 0.00000 0.00000 -0.00067 -0.00067 1.76252 D4 -2.99587 0.00000 0.00000 -0.00071 -0.00071 -2.99658 D5 0.60179 0.00000 0.00000 0.00106 0.00105 0.60285 D6 -1.13755 0.00001 0.00000 -0.00022 -0.00022 -1.13777 D7 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D8 -2.90088 -0.00001 0.00000 -0.00051 -0.00051 -2.90139 D9 2.90191 -0.00001 0.00000 -0.00043 -0.00043 2.90147 D10 0.00098 -0.00001 0.00000 -0.00095 -0.00095 0.00003 D11 -0.56966 0.00000 0.00000 -0.00162 -0.00162 -0.57128 D12 -2.75085 0.00000 0.00000 -0.00160 -0.00160 -2.75245 D13 1.53550 0.00000 0.00000 -0.00164 -0.00164 1.53386 D14 3.01226 0.00001 0.00000 0.00007 0.00007 3.01233 D15 0.83107 0.00001 0.00000 0.00009 0.00009 0.83115 D16 -1.16576 0.00001 0.00000 0.00005 0.00005 -1.16572 D17 1.22218 0.00000 0.00000 -0.00033 -0.00033 1.22185 D18 -0.95902 0.00000 0.00000 -0.00031 -0.00031 -0.95933 D19 -2.95585 0.00000 0.00000 -0.00035 -0.00035 -2.95620 D20 3.01920 -0.00001 0.00000 0.00019 0.00019 3.01939 D21 -1.25436 0.00000 0.00000 0.00017 0.00016 -1.25419 D22 0.98582 0.00000 0.00000 0.00016 0.00016 0.98598 D23 -1.13692 -0.00001 0.00000 0.00029 0.00029 -1.13662 D24 0.87272 0.00000 0.00000 0.00027 0.00027 0.87299 D25 3.11290 0.00000 0.00000 0.00026 0.00026 3.11316 D26 0.90036 0.00000 0.00000 0.00027 0.00027 0.90063 D27 2.91000 0.00000 0.00000 0.00025 0.00025 2.91024 D28 -1.13301 0.00001 0.00000 0.00024 0.00024 -1.13277 D29 2.99708 0.00000 0.00000 -0.00057 -0.00057 2.99652 D30 -0.60395 0.00001 0.00000 0.00125 0.00125 -0.60270 D31 1.13780 0.00001 0.00000 -0.00024 -0.00024 1.13756 D32 0.09731 -0.00001 0.00000 -0.00110 -0.00110 0.09621 D33 2.77946 0.00000 0.00000 0.00071 0.00071 2.78017 D34 -1.76197 0.00000 0.00000 -0.00078 -0.00078 -1.76275 D35 -1.53266 0.00000 0.00000 -0.00191 -0.00191 -1.53457 D36 2.75364 0.00000 0.00000 -0.00187 -0.00188 2.75176 D37 0.57246 0.00000 0.00000 -0.00181 -0.00181 0.57066 D38 1.16538 0.00001 0.00000 -0.00018 -0.00018 1.16521 D39 -0.83151 0.00001 0.00000 -0.00014 -0.00014 -0.83165 D40 -3.01268 0.00001 0.00000 -0.00007 -0.00007 -3.01275 D41 2.95630 0.00000 0.00000 -0.00056 -0.00056 2.95574 D42 0.95940 0.00000 0.00000 -0.00052 -0.00052 0.95888 D43 -1.22177 0.00000 0.00000 -0.00045 -0.00045 -1.22222 D44 -3.01953 0.00000 0.00000 0.00027 0.00027 -3.01926 D45 -0.98608 0.00000 0.00000 0.00020 0.00020 -0.98588 D46 1.25404 0.00000 0.00000 0.00028 0.00028 1.25432 D47 1.13642 0.00000 0.00000 0.00034 0.00034 1.13676 D48 -3.11332 0.00000 0.00000 0.00028 0.00028 -3.11305 D49 -0.87320 0.00000 0.00000 0.00035 0.00035 -0.87285 D50 -0.90085 0.00000 0.00000 0.00038 0.00038 -0.90047 D51 1.13259 0.00001 0.00000 0.00031 0.00031 1.13291 D52 -2.91047 0.00000 0.00000 0.00039 0.00039 -2.91008 D53 -1.77285 0.00000 0.00000 -0.00232 -0.00232 -1.77518 D54 2.49167 0.00000 0.00000 -0.00248 -0.00248 2.48919 D55 0.41870 0.00000 0.00000 -0.00246 -0.00246 0.41624 D56 -0.00148 0.00000 0.00000 0.00188 0.00188 0.00040 D57 2.15836 0.00000 0.00000 0.00181 0.00181 2.16017 D58 -2.09002 0.00000 0.00000 0.00197 0.00197 -2.08804 D59 2.08685 0.00000 0.00000 0.00213 0.00213 2.08898 D60 -2.03649 0.00000 0.00000 0.00206 0.00206 -2.03444 D61 -0.00168 0.00000 0.00000 0.00222 0.00222 0.00054 D62 -2.16130 0.00000 0.00000 0.00208 0.00208 -2.15923 D63 -0.00147 0.00000 0.00000 0.00201 0.00201 0.00054 D64 2.03335 0.00000 0.00000 0.00217 0.00217 2.03552 D65 -0.45203 0.00000 0.00000 0.00150 0.00150 -0.45053 D66 1.26860 0.00000 0.00000 0.00305 0.00305 1.27165 D67 1.77508 0.00000 0.00000 -0.00050 -0.00050 1.77458 D68 -0.41642 0.00001 0.00000 -0.00052 -0.00052 -0.41694 D69 -2.48925 0.00000 0.00000 -0.00062 -0.00062 -2.48987 D70 0.45101 0.00000 0.00000 -0.00019 -0.00019 0.45082 D71 -1.27004 0.00000 0.00000 -0.00092 -0.00092 -1.27096 D72 1.92994 0.00000 0.00000 -0.00249 -0.00249 1.92745 D73 -2.23933 0.00000 0.00000 -0.00227 -0.00227 -2.24160 D74 -0.15579 0.00000 0.00000 -0.00237 -0.00237 -0.15816 D75 -1.91061 0.00001 0.00000 0.00120 0.00120 -1.90941 D76 2.69618 -0.00001 0.00000 -0.00023 -0.00023 2.69595 D77 0.09675 0.00001 0.00000 0.00207 0.00207 0.09881 D78 -1.57664 -0.00001 0.00000 -0.00096 -0.00096 -1.57759 D79 -0.48177 0.00000 0.00000 0.00113 0.00113 -0.48063 D80 2.59431 -0.00001 0.00000 -0.00120 -0.00120 2.59311 D81 -2.59401 -0.00001 0.00000 0.00089 0.00089 -2.59312 D82 0.48167 0.00000 0.00000 -0.00105 -0.00105 0.48063 D83 1.57654 0.00000 0.00000 0.00104 0.00104 1.57758 D84 0.15639 0.00000 0.00000 0.00178 0.00178 0.15817 D85 -1.92918 0.00000 0.00000 0.00175 0.00175 -1.92743 D86 2.23981 0.00000 0.00000 0.00181 0.00181 2.24161 D87 1.91071 0.00000 0.00000 -0.00136 -0.00136 1.90935 D88 -0.09832 0.00001 0.00000 -0.00053 -0.00052 -0.09884 D89 -2.69343 0.00000 0.00000 -0.00261 -0.00261 -2.69604 D90 0.00006 0.00000 0.00000 -0.00009 -0.00009 -0.00003 D91 2.00829 -0.00001 0.00000 -0.00045 -0.00045 2.00784 D92 -1.76667 0.00001 0.00000 0.00183 0.00183 -1.76483 D93 -2.00725 -0.00001 0.00000 -0.00060 -0.00060 -2.00785 D94 0.00098 -0.00001 0.00000 -0.00096 -0.00096 0.00002 D95 2.50921 0.00000 0.00000 0.00132 0.00132 2.51053 D96 1.76287 0.00001 0.00000 0.00199 0.00199 1.76487 D97 -2.51208 0.00001 0.00000 0.00163 0.00163 -2.51045 D98 -0.00385 0.00002 0.00000 0.00391 0.00391 0.00006 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005490 0.001800 NO RMS Displacement 0.000865 0.001200 YES Predicted change in Energy=-2.394224D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118292 -0.701564 -0.657669 2 1 0 -2.686117 -1.241071 -1.412110 3 6 0 -1.174298 -1.363573 0.113170 4 1 0 -1.073278 -2.443030 0.017342 5 6 0 -2.117688 0.705316 -0.655801 6 1 0 -2.685086 1.247314 -1.408775 7 6 0 -1.173107 1.364494 0.116760 8 1 0 -1.071164 2.444109 0.023713 9 6 0 -0.726177 0.777384 1.439781 10 1 0 -1.414769 1.139822 2.214363 11 1 0 0.256353 1.181248 1.704722 12 6 0 -0.727160 -0.780307 1.437824 13 1 0 0.254730 -1.186049 1.702284 14 1 0 -1.416633 -1.143803 2.211128 15 8 0 1.820127 -1.148683 -0.248864 16 6 0 2.428677 -0.001828 0.338097 17 1 0 2.259587 -0.003122 1.424033 18 1 0 3.506159 -0.002161 0.125963 19 8 0 1.821414 1.147218 -0.245941 20 6 0 0.738243 -0.694001 -0.999125 21 1 0 0.456604 -1.340424 -1.812973 22 6 0 0.739008 0.695688 -0.997349 23 1 0 0.458040 1.344546 -1.809492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087508 0.000000 3 C 1.386929 2.151066 0.000000 4 H 2.140186 2.467648 1.088401 0.000000 5 C 1.406881 2.164148 2.400334 3.384671 0.000000 6 H 2.164149 2.488387 3.378687 4.272046 1.087507 7 C 2.400356 3.378700 2.728070 3.810130 1.386939 8 H 3.384674 4.272027 3.810129 4.887144 2.140176 9 C 2.919686 4.006096 2.558204 3.537638 2.516537 10 H 3.483420 4.520650 3.277167 4.216675 2.986759 11 H 3.842500 4.923454 3.325043 4.213142 3.381516 12 C 2.516453 3.488831 1.514873 2.214095 2.919573 13 H 3.381618 4.283814 2.144509 2.486492 3.842680 14 H 2.986285 3.840430 2.123311 2.572661 3.482814 15 O 3.984743 4.654880 3.023876 3.180879 4.371418 16 C 4.707028 5.546176 3.858287 4.280893 4.707157 17 H 4.897665 5.834056 3.919280 4.363476 4.897768 18 H 5.721686 6.499604 4.874452 5.190461 5.721830 19 O 4.371361 5.232754 3.925217 4.619356 3.984946 20 C 2.876880 3.492290 2.311567 2.715496 3.198797 21 H 2.893606 3.169741 2.523966 2.627990 3.485840 22 C 3.198727 3.956582 3.022342 3.763712 2.877058 23 H 3.485792 4.090117 3.700685 4.475265 2.893786 6 7 8 9 10 6 H 0.000000 7 C 2.151062 0.000000 8 H 2.467607 1.088402 0.000000 9 C 3.488901 1.514869 2.214100 0.000000 10 H 3.840883 2.123397 2.572581 1.097951 0.000000 11 H 4.283724 2.144425 2.486546 1.094836 1.747598 12 C 4.005976 2.558173 3.537641 1.557692 2.182364 13 H 4.923663 3.325338 4.213507 2.210465 2.908458 14 H 4.519967 3.276772 4.216307 2.182352 2.283628 15 O 5.232890 3.925454 4.619742 3.611776 4.665757 16 C 5.546395 3.858585 4.281394 3.431325 4.426716 17 H 5.834225 3.919531 4.363913 3.086134 3.928337 18 H 6.499856 4.874768 5.191010 4.499609 5.466358 19 O 4.655185 3.024222 3.181454 3.077119 4.065222 20 C 3.956729 3.022559 3.764025 3.202774 4.280756 21 H 4.090230 3.700866 4.475509 4.057646 5.086560 22 C 3.492561 2.311866 2.715929 2.844828 3.892442 23 H 3.170059 2.524181 2.628335 3.504543 4.443054 11 12 13 14 15 11 H 0.000000 12 C 2.210481 0.000000 13 H 2.367298 1.094840 0.000000 14 H 2.908812 1.097953 1.747616 0.000000 15 O 3.419132 3.077221 2.501768 4.065489 0.000000 16 C 2.826009 3.431434 2.826558 4.427049 1.424828 17 H 2.344027 3.086238 2.344395 3.928774 2.074614 18 H 3.801865 4.499720 3.802389 5.466730 2.073093 19 O 2.501132 3.611876 3.419680 4.665931 2.295904 20 C 3.325592 2.844921 2.788101 3.892497 1.392874 21 H 4.332795 3.504670 3.524432 4.443092 2.083841 22 C 2.787456 3.202854 3.326180 4.280752 2.265116 23 H 3.523783 4.057679 4.333338 5.086420 3.241455 16 17 18 19 20 16 C 0.000000 17 H 1.099023 0.000000 18 H 1.098166 1.799703 0.000000 19 O 1.424842 2.074630 2.073101 0.000000 20 C 2.263809 2.943381 3.066891 2.265090 0.000000 21 H 3.210610 3.939205 3.853597 3.241398 1.076816 22 C 2.263830 2.943397 3.066911 1.392874 1.389690 23 H 3.210650 3.939221 3.853652 2.083847 2.211534 21 22 23 21 H 0.000000 22 C 2.211503 0.000000 23 H 2.684973 1.076818 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 -2.110255 -0.703658 -0.722951 2 1 0 -2.653223 -1.244572 -1.494490 3 6 0 -1.191216 -1.364022 0.078835 4 1 0 -1.086603 -2.443559 -0.012120 5 6 0 -2.110443 0.703223 -0.723113 6 1 0 -2.653594 1.243815 -1.494747 7 6 0 -1.191560 1.364047 0.078488 8 1 0 -1.087237 2.443585 -0.012802 9 6 0 -0.787139 0.779095 1.416062 10 1 0 -1.500493 1.142257 2.167551 11 1 0 0.186145 1.183897 1.711900 12 6 0 -0.787249 -0.778597 1.416343 13 1 0 0.185832 -1.183401 1.712859 14 1 0 -1.501064 -1.141371 2.167584 15 8 0 1.813197 -1.147957 -0.186949 16 6 0 2.401944 0.000087 0.417624 17 1 0 2.197990 0.000260 1.497556 18 1 0 3.485696 0.000059 0.240279 19 8 0 1.813196 1.147947 -0.187329 20 6 0 0.755786 -0.694968 -0.972302 21 1 0 0.500823 -1.342721 -1.793852 22 6 0 0.755770 0.694722 -0.972527 23 1 0 0.500750 1.342252 -1.794237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9115953 1.0147424 0.9503074 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8689240250 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\exo ts b3lyp 631g d optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000748 -0.000023 -0.000173 Ang= 0.09 deg. 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) = -500.506565045 A.U. after 8 cycles NFock= 8 Conv=0.46D-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 -0.000006750 0.000001181 -0.000003548 2 1 0.000000627 0.000000463 -0.000000160 3 6 0.000007088 -0.000001161 0.000001477 4 1 -0.000002213 -0.000000249 -0.000001564 5 6 0.000006209 0.000002368 0.000007121 6 1 0.000000929 0.000000007 -0.000000865 7 6 -0.000005184 -0.000005840 -0.000002114 8 1 0.000002233 -0.000000478 -0.000002136 9 6 0.000000200 0.000001500 -0.000003116 10 1 -0.000002382 0.000000696 -0.000000568 11 1 0.000000514 0.000001276 0.000004945 12 6 -0.000000956 0.000000325 0.000005087 13 1 -0.000001151 -0.000001480 -0.000002409 14 1 0.000002089 -0.000000391 0.000001900 15 8 0.000002930 -0.000002556 -0.000002260 16 6 0.000003653 0.000002158 -0.000000462 17 1 0.000001171 0.000000864 -0.000002312 18 1 -0.000000449 0.000000940 -0.000000818 19 8 0.000000929 0.000004690 0.000004284 20 6 -0.000012984 -0.000003908 0.000000950 21 1 -0.000000194 -0.000001321 -0.000000979 22 6 0.000005303 0.000001989 -0.000003827 23 1 -0.000001612 -0.000001074 0.000001377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012984 RMS 0.000003210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006753 RMS 0.000001272 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 --- -0.03877 0.00087 0.00105 0.00217 0.00476 Eigenvalues --- 0.00533 0.01372 0.01414 0.01473 0.01480 Eigenvalues --- 0.01765 0.01965 0.02296 0.02325 0.02517 Eigenvalues --- 0.02854 0.03070 0.03278 0.03301 0.03662 Eigenvalues --- 0.04018 0.04247 0.04684 0.04923 0.05223 Eigenvalues --- 0.05231 0.05355 0.05409 0.06051 0.06359 Eigenvalues --- 0.08155 0.08265 0.08780 0.09289 0.11107 Eigenvalues --- 0.11645 0.12041 0.12657 0.15407 0.16162 Eigenvalues --- 0.16861 0.18794 0.22917 0.23774 0.25400 Eigenvalues --- 0.25873 0.27423 0.28169 0.29652 0.30200 Eigenvalues --- 0.30796 0.31876 0.33144 0.33780 0.34975 Eigenvalues --- 0.35000 0.35867 0.35955 0.38583 0.38712 Eigenvalues --- 0.40555 0.40829 0.43030 Eigenvectors required to have negative eigenvalues: R11 R6 D95 D97 D89 1 -0.56545 -0.56449 -0.17037 0.17027 0.14870 D76 R26 D92 D96 D30 1 -0.14846 0.13141 -0.11574 0.11522 -0.10703 RFO step: Lambda0=9.155874323D-11 Lambda=-1.28129630D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016188 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R2 2.62092 0.00000 0.00000 0.00001 0.00001 2.62092 R3 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R4 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R5 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R6 4.36823 0.00000 0.00000 0.00028 0.00028 4.36851 R7 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R8 2.62093 -0.00001 0.00000 -0.00002 -0.00002 2.62092 R9 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R10 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R11 4.36879 0.00000 0.00000 -0.00027 -0.00027 4.36852 R12 2.07483 0.00000 0.00000 0.00001 0.00001 2.07483 R13 2.06894 0.00000 0.00000 0.00001 0.00001 2.06895 R14 2.94361 0.00000 0.00000 0.00001 0.00001 2.94362 R15 4.42957 0.00000 0.00000 0.00118 0.00118 4.43075 R16 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R17 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R18 4.43026 0.00000 0.00000 0.00030 0.00030 4.43057 R19 2.69253 0.00000 0.00000 0.00003 0.00003 2.69256 R20 2.63215 0.00000 0.00000 0.00000 0.00000 2.63215 R21 2.07685 0.00000 0.00000 -0.00001 -0.00001 2.07684 R22 2.07523 0.00000 0.00000 0.00001 0.00001 2.07524 R23 2.69256 0.00000 0.00000 -0.00001 -0.00001 2.69255 R24 2.63215 0.00000 0.00000 0.00001 0.00001 2.63216 R25 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R26 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R27 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 A1 2.09920 0.00000 0.00000 -0.00001 -0.00001 2.09919 A2 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A3 2.06723 0.00000 0.00000 0.00001 0.00001 2.06723 A4 2.08018 0.00000 0.00000 -0.00003 -0.00003 2.08015 A5 2.09800 0.00000 0.00000 0.00007 0.00007 2.09807 A6 1.72890 0.00000 0.00000 -0.00006 -0.00006 1.72884 A7 2.01690 0.00000 0.00000 0.00002 0.00002 2.01693 A8 1.73972 0.00000 0.00000 0.00005 0.00005 1.73978 A9 1.63587 0.00000 0.00000 -0.00012 -0.00012 1.63574 A10 2.09121 0.00000 0.00000 -0.00001 -0.00001 2.09121 A11 2.06725 0.00000 0.00000 -0.00001 -0.00001 2.06723 A12 2.09918 0.00000 0.00000 0.00001 0.00001 2.09919 A13 2.08014 0.00000 0.00000 0.00001 0.00001 2.08016 A14 2.09811 0.00000 0.00000 -0.00006 -0.00006 2.09805 A15 1.72881 0.00000 0.00000 0.00003 0.00003 1.72884 A16 2.01691 0.00000 0.00000 0.00000 0.00000 2.01692 A17 1.73989 0.00000 0.00000 -0.00011 -0.00011 1.73979 A18 1.63559 0.00000 0.00000 0.00017 0.00017 1.63575 A19 1.87881 0.00000 0.00000 -0.00008 -0.00008 1.87873 A20 1.91043 0.00000 0.00000 0.00007 0.00007 1.91050 A21 1.96739 0.00000 0.00000 0.00002 0.00002 1.96741 A22 1.84454 0.00000 0.00000 0.00001 0.00001 1.84455 A23 1.90773 0.00000 0.00000 -0.00001 -0.00001 1.90772 A24 1.94954 0.00000 0.00000 -0.00001 -0.00001 1.94952 A25 2.15506 0.00000 0.00000 -0.00017 -0.00017 2.15489 A26 1.96743 0.00000 0.00000 -0.00003 -0.00003 1.96740 A27 1.91054 0.00000 0.00000 -0.00005 -0.00005 1.91049 A28 1.87869 0.00000 0.00000 0.00007 0.00007 1.87876 A29 1.94951 0.00000 0.00000 0.00002 0.00002 1.94953 A30 1.90771 0.00000 0.00000 0.00001 0.00001 1.90772 A31 1.84456 0.00000 0.00000 -0.00002 -0.00002 1.84454 A32 2.15470 0.00000 0.00000 0.00027 0.00027 2.15497 A33 1.86595 0.00000 0.00000 0.00002 0.00002 1.86597 A34 1.91813 0.00000 0.00000 0.00000 0.00000 1.91812 A35 1.91690 0.00000 0.00000 -0.00001 -0.00001 1.91690 A36 1.87362 0.00000 0.00000 0.00001 0.00001 1.87364 A37 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A38 1.91813 0.00000 0.00000 -0.00001 -0.00001 1.91812 A39 1.91690 0.00000 0.00000 0.00001 0.00001 1.91691 A40 1.05859 0.00000 0.00000 -0.00019 -0.00019 1.05840 A41 1.82266 0.00000 0.00000 -0.00002 -0.00002 1.82265 A42 1.82290 0.00000 0.00000 -0.00026 -0.00026 1.82264 A43 1.86596 0.00000 0.00000 0.00000 0.00000 1.86596 A44 1.86388 0.00000 0.00000 0.00005 0.00005 1.86393 A45 1.54418 0.00000 0.00000 -0.00006 -0.00006 1.54412 A46 1.86450 0.00000 0.00000 -0.00002 -0.00002 1.86448 A47 1.99796 0.00000 0.00000 0.00000 0.00000 1.99796 A48 1.90214 0.00000 0.00000 -0.00001 -0.00001 1.90213 A49 2.21607 0.00000 0.00000 0.00004 0.00004 2.21611 A50 1.86396 0.00000 0.00000 -0.00004 -0.00004 1.86391 A51 1.86445 0.00000 0.00000 0.00002 0.00002 1.86447 A52 1.54413 0.00000 0.00000 0.00001 0.00001 1.54413 A53 1.90211 0.00000 0.00000 0.00003 0.00003 1.90214 A54 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A55 2.21613 0.00000 0.00000 -0.00003 -0.00003 2.21610 D1 -0.09629 0.00000 0.00000 0.00003 0.00003 -0.09626 D2 -2.78005 0.00000 0.00000 -0.00012 -0.00012 -2.78016 D3 1.76252 0.00000 0.00000 0.00005 0.00005 1.76257 D4 -2.99658 0.00000 0.00000 0.00007 0.00007 -2.99652 D5 0.60285 0.00000 0.00000 -0.00008 -0.00008 0.60277 D6 -1.13777 0.00000 0.00000 0.00008 0.00008 -1.13769 D7 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D8 -2.90139 0.00000 0.00000 0.00001 0.00001 -2.90138 D9 2.90147 0.00000 0.00000 -0.00008 -0.00008 2.90139 D10 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D11 -0.57128 0.00000 0.00000 0.00033 0.00033 -0.57094 D12 -2.75245 0.00000 0.00000 0.00037 0.00037 -2.75208 D13 1.53386 0.00000 0.00000 0.00038 0.00038 1.53425 D14 3.01233 0.00000 0.00000 0.00021 0.00021 3.01253 D15 0.83115 0.00000 0.00000 0.00024 0.00024 0.83139 D16 -1.16572 0.00000 0.00000 0.00025 0.00025 -1.16546 D17 1.22185 0.00000 0.00000 0.00020 0.00020 1.22205 D18 -0.95933 0.00000 0.00000 0.00024 0.00024 -0.95909 D19 -2.95620 0.00000 0.00000 0.00025 0.00025 -2.95595 D20 3.01939 0.00000 0.00000 -0.00003 -0.00003 3.01935 D21 -1.25419 0.00000 0.00000 -0.00004 -0.00004 -1.25423 D22 0.98598 0.00000 0.00000 -0.00003 -0.00003 0.98595 D23 -1.13662 0.00000 0.00000 -0.00007 -0.00007 -1.13669 D24 0.87299 0.00000 0.00000 -0.00008 -0.00008 0.87291 D25 3.11316 0.00000 0.00000 -0.00006 -0.00006 3.11309 D26 0.90063 0.00000 0.00000 -0.00006 -0.00006 0.90057 D27 2.91024 0.00000 0.00000 -0.00007 -0.00007 2.91017 D28 -1.13277 0.00000 0.00000 -0.00006 -0.00006 -1.13283 D29 2.99652 0.00000 0.00000 0.00001 0.00001 2.99652 D30 -0.60270 0.00000 0.00000 -0.00009 -0.00009 -0.60279 D31 1.13756 0.00000 0.00000 0.00011 0.00011 1.13767 D32 0.09621 0.00000 0.00000 0.00007 0.00007 0.09627 D33 2.78017 0.00000 0.00000 -0.00003 -0.00003 2.78014 D34 -1.76275 0.00000 0.00000 0.00017 0.00017 -1.76258 D35 -1.53457 0.00000 0.00000 0.00040 0.00040 -1.53417 D36 2.75176 0.00000 0.00000 0.00039 0.00039 2.75215 D37 0.57066 0.00000 0.00000 0.00034 0.00034 0.57100 D38 1.16521 0.00000 0.00000 0.00031 0.00031 1.16551 D39 -0.83165 0.00000 0.00000 0.00030 0.00030 -0.83135 D40 -3.01275 0.00000 0.00000 0.00025 0.00025 -3.01250 D41 2.95574 0.00000 0.00000 0.00027 0.00027 2.95601 D42 0.95888 0.00000 0.00000 0.00026 0.00026 0.95915 D43 -1.22222 0.00000 0.00000 0.00022 0.00022 -1.22201 D44 -3.01926 0.00000 0.00000 -0.00007 -0.00007 -3.01933 D45 -0.98588 0.00000 0.00000 -0.00005 -0.00005 -0.98593 D46 1.25432 0.00000 0.00000 -0.00007 -0.00007 1.25425 D47 1.13676 0.00000 0.00000 -0.00006 -0.00006 1.13670 D48 -3.11305 0.00000 0.00000 -0.00004 -0.00004 -3.11309 D49 -0.87285 0.00000 0.00000 -0.00006 -0.00006 -0.87291 D50 -0.90047 0.00000 0.00000 -0.00009 -0.00009 -0.90056 D51 1.13291 0.00000 0.00000 -0.00007 -0.00007 1.13284 D52 -2.91008 0.00000 0.00000 -0.00009 -0.00009 -2.91017 D53 -1.77518 0.00000 0.00000 0.00044 0.00044 -1.77474 D54 2.48919 0.00000 0.00000 0.00049 0.00049 2.48968 D55 0.41624 0.00000 0.00000 0.00050 0.00050 0.41674 D56 0.00040 0.00000 0.00000 -0.00043 -0.00043 -0.00003 D57 2.16017 0.00000 0.00000 -0.00051 -0.00051 2.15966 D58 -2.08804 0.00000 0.00000 -0.00051 -0.00051 -2.08855 D59 2.08898 0.00000 0.00000 -0.00053 -0.00053 2.08845 D60 -2.03444 0.00000 0.00000 -0.00060 -0.00060 -2.03504 D61 0.00054 0.00000 0.00000 -0.00061 -0.00061 -0.00007 D62 -2.15923 0.00000 0.00000 -0.00052 -0.00052 -2.15975 D63 0.00054 0.00000 0.00000 -0.00060 -0.00060 -0.00006 D64 2.03552 0.00000 0.00000 -0.00061 -0.00061 2.03491 D65 -0.45053 0.00000 0.00000 -0.00027 -0.00027 -0.45080 D66 1.27165 0.00000 0.00000 -0.00059 -0.00059 1.27105 D67 1.77458 0.00000 0.00000 0.00019 0.00019 1.77477 D68 -0.41694 0.00000 0.00000 0.00025 0.00025 -0.41669 D69 -2.48987 0.00000 0.00000 0.00023 0.00023 -2.48963 D70 0.45082 0.00000 0.00000 -0.00004 -0.00004 0.45078 D71 -1.27096 0.00000 0.00000 -0.00013 -0.00013 -1.27108 D72 1.92745 0.00000 0.00000 0.00021 0.00021 1.92766 D73 -2.24160 0.00000 0.00000 0.00020 0.00020 -2.24139 D74 -0.15816 0.00000 0.00000 0.00022 0.00022 -0.15794 D75 -1.90941 0.00000 0.00000 -0.00010 -0.00010 -1.90951 D76 2.69595 0.00000 0.00000 -0.00006 -0.00006 2.69589 D77 0.09881 0.00000 0.00000 -0.00011 -0.00011 0.09870 D78 -1.57759 0.00000 0.00000 0.00011 0.00011 -1.57748 D79 -0.48063 0.00000 0.00000 -0.00013 -0.00013 -0.48077 D80 2.59311 0.00000 0.00000 0.00012 0.00012 2.59323 D81 -2.59312 0.00000 0.00000 -0.00012 -0.00012 -2.59324 D82 0.48063 0.00000 0.00000 0.00012 0.00012 0.48074 D83 1.57758 0.00000 0.00000 -0.00012 -0.00012 1.57746 D84 0.15817 0.00000 0.00000 -0.00024 -0.00024 0.15793 D85 -1.92743 0.00000 0.00000 -0.00024 -0.00024 -1.92767 D86 2.24161 0.00000 0.00000 -0.00024 -0.00024 2.24137 D87 1.90935 0.00000 0.00000 0.00019 0.00019 1.90954 D88 -0.09884 0.00000 0.00000 0.00018 0.00018 -0.09866 D89 -2.69604 0.00000 0.00000 0.00018 0.00018 -2.69586 D90 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D91 2.00784 0.00000 0.00000 -0.00001 -0.00001 2.00783 D92 -1.76483 0.00000 0.00000 0.00001 0.00001 -1.76483 D93 -2.00785 0.00000 0.00000 -0.00002 -0.00002 -2.00787 D94 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D95 2.51053 0.00000 0.00000 -0.00003 -0.00003 2.51050 D96 1.76487 0.00000 0.00000 -0.00006 -0.00006 1.76480 D97 -2.51045 0.00000 0.00000 -0.00009 -0.00009 -2.51054 D98 0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00001 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000916 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-6.360688D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0875 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3869 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4069 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0884 -DE/DX = 0.0 ! ! R5 R(3,12) 1.5149 -DE/DX = 0.0 ! ! R6 R(3,20) 2.3116 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0875 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3869 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0884 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5149 -DE/DX = 0.0 ! ! R11 R(7,22) 2.3119 -DE/DX = 0.0 ! ! R12 R(9,10) 1.098 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0948 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(11,17) 2.344 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0948 -DE/DX = 0.0 ! ! R17 R(12,14) 1.098 -DE/DX = 0.0 ! ! R18 R(13,17) 2.3444 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4248 -DE/DX = 0.0 ! ! R20 R(15,20) 1.3929 -DE/DX = 0.0 ! ! R21 R(16,17) 1.099 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0982 -DE/DX = 0.0 ! ! R23 R(16,19) 1.4248 -DE/DX = 0.0 ! ! R24 R(19,22) 1.3929 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0768 -DE/DX = 0.0 ! ! R26 R(20,22) 1.3897 -DE/DX = 0.0 ! ! R27 R(22,23) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.2754 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.8175 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.4433 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.1854 -DE/DX = 0.0 ! ! A5 A(1,3,12) 120.2065 -DE/DX = 0.0 ! ! A6 A(1,3,20) 99.0586 -DE/DX = 0.0 ! ! A7 A(4,3,12) 115.5601 -DE/DX = 0.0 ! ! A8 A(4,3,20) 99.6787 -DE/DX = 0.0 ! ! A9 A(12,3,20) 93.7282 -DE/DX = 0.0 ! ! A10 A(1,5,6) 119.8177 -DE/DX = 0.0 ! ! A11 A(1,5,7) 118.4445 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.2743 -DE/DX = 0.0 ! ! A13 A(5,7,8) 119.1835 -DE/DX = 0.0 ! ! A14 A(5,7,9) 120.2128 -DE/DX = 0.0 ! ! A15 A(5,7,22) 99.0538 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.5606 -DE/DX = 0.0 ! ! A17 A(8,7,22) 99.6885 -DE/DX = 0.0 ! ! A18 A(9,7,22) 93.7122 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.648 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.4598 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.7233 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6845 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.3049 -DE/DX = 0.0 ! ! A24 A(11,9,12) 111.7002 -DE/DX = 0.0 ! ! A25 A(9,11,17) 123.4759 -DE/DX = 0.0 ! ! A26 A(3,12,9) 112.7252 -DE/DX = 0.0 ! ! A27 A(3,12,13) 109.4659 -DE/DX = 0.0 ! ! A28 A(3,12,14) 107.641 -DE/DX = 0.0 ! ! A29 A(9,12,13) 111.6987 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.3039 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6856 -DE/DX = 0.0 ! ! A32 A(12,13,17) 123.4551 -DE/DX = 0.0 ! ! A33 A(16,15,20) 106.9112 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.9005 -DE/DX = 0.0 ! ! A35 A(15,16,18) 109.8305 -DE/DX = 0.0 ! ! A36 A(15,16,19) 107.3507 -DE/DX = 0.0 ! ! A37 A(17,16,18) 109.9883 -DE/DX = 0.0 ! ! A38 A(17,16,19) 109.9008 -DE/DX = 0.0 ! ! A39 A(18,16,19) 109.8302 -DE/DX = 0.0 ! ! A40 A(11,17,13) 60.6526 -DE/DX = 0.0 ! ! A41 A(11,17,16) 104.4309 -DE/DX = 0.0 ! ! A42 A(13,17,16) 104.4444 -DE/DX = 0.0 ! ! A43 A(16,19,22) 106.9118 -DE/DX = 0.0 ! ! A44 A(3,20,15) 106.7924 -DE/DX = 0.0 ! ! A45 A(3,20,21) 88.4752 -DE/DX = 0.0 ! ! A46 A(3,20,22) 106.8281 -DE/DX = 0.0 ! ! A47 A(15,20,21) 114.4747 -DE/DX = 0.0 ! ! A48 A(15,20,22) 108.9849 -DE/DX = 0.0 ! ! A49 A(21,20,22) 126.9716 -DE/DX = 0.0 ! ! A50 A(7,22,19) 106.7968 -DE/DX = 0.0 ! ! A51 A(7,22,20) 106.8252 -DE/DX = 0.0 ! ! A52 A(7,22,23) 88.4719 -DE/DX = 0.0 ! ! A53 A(19,22,20) 108.9831 -DE/DX = 0.0 ! ! A54 A(19,22,23) 114.4751 -DE/DX = 0.0 ! ! A55 A(20,22,23) 126.9747 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -5.5172 -DE/DX = 0.0 ! ! D2 D(2,1,3,12) -159.2849 -DE/DX = 0.0 ! ! D3 D(2,1,3,20) 100.985 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) -171.6915 -DE/DX = 0.0 ! ! D5 D(5,1,3,12) 34.5407 -DE/DX = 0.0 ! ! D6 D(5,1,3,20) -65.1893 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 0.0029 -DE/DX = 0.0 ! ! D8 D(2,1,5,7) -166.2375 -DE/DX = 0.0 ! ! D9 D(3,1,5,6) 166.2423 -DE/DX = 0.0 ! ! D10 D(3,1,5,7) 0.0018 -DE/DX = 0.0 ! ! D11 D(1,3,12,9) -32.7317 -DE/DX = 0.0 ! ! D12 D(1,3,12,13) -157.7039 -DE/DX = 0.0 ! ! D13 D(1,3,12,14) 87.8839 -DE/DX = 0.0 ! ! D14 D(4,3,12,9) 172.5937 -DE/DX = 0.0 ! ! D15 D(4,3,12,13) 47.6216 -DE/DX = 0.0 ! ! D16 D(4,3,12,14) -66.7906 -DE/DX = 0.0 ! ! D17 D(20,3,12,9) 70.0068 -DE/DX = 0.0 ! ! D18 D(20,3,12,13) -54.9653 -DE/DX = 0.0 ! ! D19 D(20,3,12,14) -169.3775 -DE/DX = 0.0 ! ! D20 D(1,3,20,15) 172.998 -DE/DX = 0.0 ! ! D21 D(1,3,20,21) -71.8599 -DE/DX = 0.0 ! ! D22 D(1,3,20,22) 56.4926 -DE/DX = 0.0 ! ! D23 D(4,3,20,15) -65.1237 -DE/DX = 0.0 ! ! D24 D(4,3,20,21) 50.0184 -DE/DX = 0.0 ! ! D25 D(4,3,20,22) 178.3708 -DE/DX = 0.0 ! ! D26 D(12,3,20,15) 51.6026 -DE/DX = 0.0 ! ! D27 D(12,3,20,21) 166.7447 -DE/DX = 0.0 ! ! D28 D(12,3,20,22) -64.9029 -DE/DX = 0.0 ! ! D29 D(1,5,7,8) 171.6878 -DE/DX = 0.0 ! ! D30 D(1,5,7,9) -34.5322 -DE/DX = 0.0 ! ! D31 D(1,5,7,22) 65.1774 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) 5.5122 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) 159.2922 -DE/DX = 0.0 ! ! D34 D(6,5,7,22) -100.9981 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) -87.9242 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) 157.6643 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) 32.6962 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) 66.7614 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) -47.65 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) -172.6181 -DE/DX = 0.0 ! ! D41 D(22,7,9,10) 169.3514 -DE/DX = 0.0 ! ! D42 D(22,7,9,11) 54.94 -DE/DX = 0.0 ! ! D43 D(22,7,9,12) -70.0282 -DE/DX = 0.0 ! ! D44 D(5,7,22,19) -172.9908 -DE/DX = 0.0 ! ! D45 D(5,7,22,20) -56.4867 -DE/DX = 0.0 ! ! D46 D(5,7,22,23) 71.8673 -DE/DX = 0.0 ! ! D47 D(8,7,22,19) 65.1314 -DE/DX = 0.0 ! ! D48 D(8,7,22,20) -178.3644 -DE/DX = 0.0 ! ! D49 D(8,7,22,23) -50.0105 -DE/DX = 0.0 ! ! D50 D(9,7,22,19) -51.5934 -DE/DX = 0.0 ! ! D51 D(9,7,22,20) 64.9107 -DE/DX = 0.0 ! ! D52 D(9,7,22,23) -166.7353 -DE/DX = 0.0 ! ! D53 D(7,9,11,17) -101.7101 -DE/DX = 0.0 ! ! D54 D(10,9,11,17) 142.6202 -DE/DX = 0.0 ! ! D55 D(12,9,11,17) 23.8489 -DE/DX = 0.0 ! ! D56 D(7,9,12,3) 0.0227 -DE/DX = 0.0 ! ! D57 D(7,9,12,13) 123.7683 -DE/DX = 0.0 ! ! D58 D(7,9,12,14) -119.6361 -DE/DX = 0.0 ! ! D59 D(10,9,12,3) 119.6897 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) -116.5647 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 0.0309 -DE/DX = 0.0 ! ! D62 D(11,9,12,3) -123.7145 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 0.0311 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) 116.6267 -DE/DX = 0.0 ! ! D65 D(9,11,17,13) -25.8133 -DE/DX = 0.0 ! ! D66 D(9,11,17,16) 72.8601 -DE/DX = 0.0 ! ! D67 D(3,12,13,17) 101.6759 -DE/DX = 0.0 ! ! D68 D(9,12,13,17) -23.8889 -DE/DX = 0.0 ! ! D69 D(14,12,13,17) -142.6588 -DE/DX = 0.0 ! ! D70 D(12,13,17,11) 25.8302 -DE/DX = 0.0 ! ! D71 D(12,13,17,16) -72.8204 -DE/DX = 0.0 ! ! D72 D(20,15,16,17) 110.4347 -DE/DX = 0.0 ! ! D73 D(20,15,16,18) -128.4341 -DE/DX = 0.0 ! ! D74 D(20,15,16,19) -9.0619 -DE/DX = 0.0 ! ! D75 D(16,15,20,3) -109.4011 -DE/DX = 0.0 ! ! D76 D(16,15,20,21) 154.4665 -DE/DX = 0.0 ! ! D77 D(16,15,20,22) 5.6617 -DE/DX = 0.0 ! ! D78 D(15,16,17,11) -90.3894 -DE/DX = 0.0 ! ! D79 D(15,16,17,13) -27.5383 -DE/DX = 0.0 ! ! D80 D(18,16,17,11) 148.5741 -DE/DX = 0.0 ! ! D81 D(18,16,17,13) -148.5748 -DE/DX = 0.0 ! ! D82 D(19,16,17,11) 27.5378 -DE/DX = 0.0 ! ! D83 D(19,16,17,13) 90.3889 -DE/DX = 0.0 ! ! D84 D(15,16,19,22) 9.0625 -DE/DX = 0.0 ! ! D85 D(17,16,19,22) -110.4338 -DE/DX = 0.0 ! ! D86 D(18,16,19,22) 128.4349 -DE/DX = 0.0 ! ! D87 D(16,19,22,7) 109.3976 -DE/DX = 0.0 ! ! D88 D(16,19,22,20) -5.6632 -DE/DX = 0.0 ! ! D89 D(16,19,22,23) -154.4715 -DE/DX = 0.0 ! ! D90 D(3,20,22,7) -0.0017 -DE/DX = 0.0 ! ! D91 D(3,20,22,19) 115.0407 -DE/DX = 0.0 ! ! D92 D(3,20,22,23) -101.1174 -DE/DX = 0.0 ! ! D93 D(15,20,22,7) -115.0414 -DE/DX = 0.0 ! ! D94 D(15,20,22,19) 0.001 -DE/DX = 0.0 ! ! D95 D(15,20,22,23) 143.8428 -DE/DX = 0.0 ! ! D96 D(21,20,22,7) 101.1194 -DE/DX = 0.0 ! ! D97 D(21,20,22,19) -143.8382 -DE/DX = 0.0 ! ! D98 D(21,20,22,23) 0.0037 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118292 -0.701564 -0.657669 2 1 0 -2.686117 -1.241071 -1.412110 3 6 0 -1.174298 -1.363573 0.113170 4 1 0 -1.073278 -2.443030 0.017342 5 6 0 -2.117688 0.705316 -0.655801 6 1 0 -2.685086 1.247314 -1.408775 7 6 0 -1.173107 1.364494 0.116760 8 1 0 -1.071164 2.444109 0.023713 9 6 0 -0.726177 0.777384 1.439781 10 1 0 -1.414769 1.139822 2.214363 11 1 0 0.256353 1.181248 1.704722 12 6 0 -0.727160 -0.780307 1.437824 13 1 0 0.254730 -1.186049 1.702284 14 1 0 -1.416633 -1.143803 2.211128 15 8 0 1.820127 -1.148683 -0.248864 16 6 0 2.428677 -0.001828 0.338097 17 1 0 2.259587 -0.003122 1.424033 18 1 0 3.506159 -0.002161 0.125963 19 8 0 1.821414 1.147218 -0.245941 20 6 0 0.738243 -0.694001 -0.999125 21 1 0 0.456604 -1.340424 -1.812973 22 6 0 0.739008 0.695688 -0.997349 23 1 0 0.458040 1.344546 -1.809492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087508 0.000000 3 C 1.386929 2.151066 0.000000 4 H 2.140186 2.467648 1.088401 0.000000 5 C 1.406881 2.164148 2.400334 3.384671 0.000000 6 H 2.164149 2.488387 3.378687 4.272046 1.087507 7 C 2.400356 3.378700 2.728070 3.810130 1.386939 8 H 3.384674 4.272027 3.810129 4.887144 2.140176 9 C 2.919686 4.006096 2.558204 3.537638 2.516537 10 H 3.483420 4.520650 3.277167 4.216675 2.986759 11 H 3.842500 4.923454 3.325043 4.213142 3.381516 12 C 2.516453 3.488831 1.514873 2.214095 2.919573 13 H 3.381618 4.283814 2.144509 2.486492 3.842680 14 H 2.986285 3.840430 2.123311 2.572661 3.482814 15 O 3.984743 4.654880 3.023876 3.180879 4.371418 16 C 4.707028 5.546176 3.858287 4.280893 4.707157 17 H 4.897665 5.834056 3.919280 4.363476 4.897768 18 H 5.721686 6.499604 4.874452 5.190461 5.721830 19 O 4.371361 5.232754 3.925217 4.619356 3.984946 20 C 2.876880 3.492290 2.311567 2.715496 3.198797 21 H 2.893606 3.169741 2.523966 2.627990 3.485840 22 C 3.198727 3.956582 3.022342 3.763712 2.877058 23 H 3.485792 4.090117 3.700685 4.475265 2.893786 6 7 8 9 10 6 H 0.000000 7 C 2.151062 0.000000 8 H 2.467607 1.088402 0.000000 9 C 3.488901 1.514869 2.214100 0.000000 10 H 3.840883 2.123397 2.572581 1.097951 0.000000 11 H 4.283724 2.144425 2.486546 1.094836 1.747598 12 C 4.005976 2.558173 3.537641 1.557692 2.182364 13 H 4.923663 3.325338 4.213507 2.210465 2.908458 14 H 4.519967 3.276772 4.216307 2.182352 2.283628 15 O 5.232890 3.925454 4.619742 3.611776 4.665757 16 C 5.546395 3.858585 4.281394 3.431325 4.426716 17 H 5.834225 3.919531 4.363913 3.086134 3.928337 18 H 6.499856 4.874768 5.191010 4.499609 5.466358 19 O 4.655185 3.024222 3.181454 3.077119 4.065222 20 C 3.956729 3.022559 3.764025 3.202774 4.280756 21 H 4.090230 3.700866 4.475509 4.057646 5.086560 22 C 3.492561 2.311866 2.715929 2.844828 3.892442 23 H 3.170059 2.524181 2.628335 3.504543 4.443054 11 12 13 14 15 11 H 0.000000 12 C 2.210481 0.000000 13 H 2.367298 1.094840 0.000000 14 H 2.908812 1.097953 1.747616 0.000000 15 O 3.419132 3.077221 2.501768 4.065489 0.000000 16 C 2.826009 3.431434 2.826558 4.427049 1.424828 17 H 2.344027 3.086238 2.344395 3.928774 2.074614 18 H 3.801865 4.499720 3.802389 5.466730 2.073093 19 O 2.501132 3.611876 3.419680 4.665931 2.295904 20 C 3.325592 2.844921 2.788101 3.892497 1.392874 21 H 4.332795 3.504670 3.524432 4.443092 2.083841 22 C 2.787456 3.202854 3.326180 4.280752 2.265116 23 H 3.523783 4.057679 4.333338 5.086420 3.241455 16 17 18 19 20 16 C 0.000000 17 H 1.099023 0.000000 18 H 1.098166 1.799703 0.000000 19 O 1.424842 2.074630 2.073101 0.000000 20 C 2.263809 2.943381 3.066891 2.265090 0.000000 21 H 3.210610 3.939205 3.853597 3.241398 1.076816 22 C 2.263830 2.943397 3.066911 1.392874 1.389690 23 H 3.210650 3.939221 3.853652 2.083847 2.211534 21 22 23 21 H 0.000000 22 C 2.211503 0.000000 23 H 2.684973 1.076818 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 -2.110255 -0.703658 -0.722951 2 1 0 -2.653223 -1.244572 -1.494490 3 6 0 -1.191216 -1.364022 0.078835 4 1 0 -1.086603 -2.443559 -0.012120 5 6 0 -2.110443 0.703223 -0.723113 6 1 0 -2.653594 1.243815 -1.494747 7 6 0 -1.191560 1.364047 0.078488 8 1 0 -1.087237 2.443585 -0.012802 9 6 0 -0.787139 0.779095 1.416062 10 1 0 -1.500493 1.142257 2.167551 11 1 0 0.186145 1.183897 1.711900 12 6 0 -0.787249 -0.778597 1.416343 13 1 0 0.185832 -1.183401 1.712859 14 1 0 -1.501064 -1.141371 2.167584 15 8 0 1.813197 -1.147957 -0.186949 16 6 0 2.401944 0.000087 0.417624 17 1 0 2.197990 0.000260 1.497556 18 1 0 3.485696 0.000059 0.240279 19 8 0 1.813196 1.147947 -0.187329 20 6 0 0.755786 -0.694968 -0.972302 21 1 0 0.500823 -1.342721 -1.793852 22 6 0 0.755770 0.694722 -0.972527 23 1 0 0.500750 1.342252 -1.794237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9115953 1.0147424 0.9503074 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18675 -10.18673 -10.18061 -10.18043 -10.16952 Alpha occ. eigenvalues -- -10.16902 -1.10743 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73396 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58461 -0.53191 -0.51125 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44622 -0.44318 -0.44090 -0.40589 -0.39729 Alpha occ. eigenvalues -- -0.38930 -0.38390 -0.37337 -0.35540 -0.34901 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28639 -0.19840 Alpha occ. eigenvalues -- -0.18616 Alpha virt. eigenvalues -- -0.00763 0.00954 0.08359 0.11235 0.11804 Alpha virt. eigenvalues -- 0.12094 0.12310 0.13534 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16316 0.17130 0.17726 0.19269 0.19699 Alpha virt. eigenvalues -- 0.20331 0.22864 0.23589 0.24205 0.24832 Alpha virt. eigenvalues -- 0.30317 0.31164 0.32470 0.36850 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47508 0.48508 0.50603 0.52006 Alpha virt. eigenvalues -- 0.54455 0.54457 0.54649 0.56783 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60772 0.61228 0.63136 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70391 0.71606 0.73550 0.74798 Alpha virt. eigenvalues -- 0.76531 0.78404 0.78729 0.79542 0.81923 Alpha virt. eigenvalues -- 0.83521 0.83625 0.84762 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86783 0.87210 0.87919 0.90082 0.91502 Alpha virt. eigenvalues -- 0.92343 0.94176 0.99475 1.00113 1.01421 Alpha virt. eigenvalues -- 1.01446 1.07573 1.08805 1.09965 1.13574 Alpha virt. eigenvalues -- 1.13782 1.17556 1.19387 1.23492 1.25413 Alpha virt. eigenvalues -- 1.32782 1.33259 1.35519 1.37542 1.37718 Alpha virt. eigenvalues -- 1.39080 1.42798 1.45749 1.46390 1.53864 Alpha virt. eigenvalues -- 1.58275 1.62009 1.66130 1.68204 1.70186 Alpha virt. eigenvalues -- 1.71892 1.72680 1.75094 1.82025 1.84668 Alpha virt. eigenvalues -- 1.85738 1.85856 1.86687 1.89240 1.90825 Alpha virt. eigenvalues -- 1.93107 1.93643 1.93851 1.94835 1.94979 Alpha virt. eigenvalues -- 1.97466 2.01521 2.01645 2.04340 2.05463 Alpha virt. eigenvalues -- 2.05647 2.07353 2.09078 2.13134 2.14939 Alpha virt. eigenvalues -- 2.21399 2.25845 2.26459 2.27527 2.29608 Alpha virt. eigenvalues -- 2.30063 2.32923 2.33014 2.35662 2.37027 Alpha virt. eigenvalues -- 2.39162 2.42145 2.43429 2.44434 2.44810 Alpha virt. eigenvalues -- 2.45639 2.48159 2.48242 2.50093 2.53533 Alpha virt. eigenvalues -- 2.54170 2.55564 2.58450 2.59446 2.60120 Alpha virt. eigenvalues -- 2.60716 2.63136 2.63887 2.70086 2.72591 Alpha virt. eigenvalues -- 2.73446 2.75381 2.77409 2.77855 2.81135 Alpha virt. eigenvalues -- 2.82604 2.85032 2.85783 2.89833 2.93318 Alpha virt. eigenvalues -- 2.95612 2.97256 3.04670 3.07410 3.11395 Alpha virt. eigenvalues -- 3.24275 3.24913 3.26567 3.26794 3.27985 Alpha virt. eigenvalues -- 3.32657 3.36977 3.40040 3.43033 3.47483 Alpha virt. eigenvalues -- 3.55595 3.63655 3.75670 4.05926 4.18898 Alpha virt. eigenvalues -- 4.21727 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0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 207 208 209 210 206 22 C 1S 2.05296 207 2S -0.01407 0.33505 208 2PX 0.00000 0.00000 0.34552 209 2PY 0.00000 0.00000 0.00000 0.42837 210 2PZ 0.00000 0.00000 0.00000 0.00000 0.37493 211 3S -0.03145 0.21842 0.00000 0.00000 0.00000 212 3PX 0.00000 0.00000 0.09263 0.00000 0.00000 213 3PY 0.00000 0.00000 0.00000 0.06710 0.00000 214 3PZ 0.00000 0.00000 0.00000 0.00000 0.09018 215 4XX -0.00091 -0.00959 0.00000 0.00000 0.00000 216 4YY -0.00123 -0.00282 0.00000 0.00000 0.00000 217 4ZZ -0.00105 -0.00599 0.00000 0.00000 0.00000 218 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 219 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 220 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S -0.00243 0.03945 0.00587 0.03821 0.05474 222 2S -0.00240 0.02722 0.00259 0.02288 0.03239 223 3PX -0.00002 0.00018 0.00084 0.00009 0.00048 224 3PY -0.00010 0.00120 0.00000 -0.00004 0.00186 225 3PZ -0.00017 0.00184 0.00040 0.00186 0.00025 211 212 213 214 215 211 3S 0.29613 212 3PX 0.00000 0.10388 213 3PY 0.00000 0.00000 0.05076 214 3PZ 0.00000 0.00000 0.00000 0.09105 215 4XX -0.00713 0.00000 0.00000 0.00000 0.00286 216 4YY -0.00157 0.00000 0.00000 0.00000 -0.00024 217 4ZZ -0.00422 0.00000 0.00000 0.00000 -0.00012 218 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 219 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 220 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.05153 0.00171 0.01133 0.02382 -0.00150 222 2S 0.04055 -0.00037 0.00992 0.02332 -0.00274 223 3PX 0.00002 0.00071 -0.00003 0.00016 0.00000 224 3PY 0.00054 -0.00004 0.00011 0.00039 -0.00005 225 3PZ 0.00100 0.00013 0.00029 0.00002 -0.00003 216 217 218 219 220 216 4YY 0.00139 217 4ZZ -0.00008 0.00168 218 4XY 0.00000 0.00000 0.00144 219 4XZ 0.00000 0.00000 0.00000 0.00145 220 4YZ 0.00000 0.00000 0.00000 0.00000 0.00161 221 23 H 1S -0.00096 0.00114 0.00033 0.00010 0.00279 222 2S -0.00107 0.00226 0.00009 0.00001 0.00052 223 3PX -0.00001 0.00000 0.00000 -0.00005 -0.00001 224 3PY 0.00000 -0.00004 0.00001 -0.00001 0.00001 225 3PZ -0.00008 -0.00001 -0.00001 0.00001 0.00007 221 222 223 224 225 221 23 H 1S 0.21997 222 2S 0.10725 0.13510 223 3PX 0.00000 0.00000 0.00023 224 3PY 0.00000 0.00000 0.00000 0.00029 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00039 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70686 3 2PX 0.64843 4 2PY 0.74715 5 2PZ 0.68007 6 3S 0.49462 7 3PX 0.31228 8 3PY 0.19411 9 3PZ 0.29451 10 4XX -0.01448 11 4YY -0.00121 12 4ZZ -0.01163 13 4XY 0.00853 14 4XZ 0.00465 15 4YZ 0.00943 16 2 H 1S 0.53781 17 2S 0.37695 18 3PX 0.00400 19 3PY 0.00352 20 3PZ 0.00548 21 3 C 1S 1.99270 22 2S 0.70447 23 2PX 0.61291 24 2PY 0.72136 25 2PZ 0.68173 26 3S 0.60237 27 3PX 0.32121 28 3PY 0.23183 29 3PZ 0.25506 30 4XX -0.01531 31 4YY -0.00188 32 4ZZ -0.00541 33 4XY 0.00405 34 4XZ 0.00669 35 4YZ 0.00647 36 4 H 1S 0.53825 37 2S 0.36911 38 3PX 0.00261 39 3PY 0.00787 40 3PZ 0.00230 41 5 C 1S 1.99196 42 2S 0.70687 43 2PX 0.64842 44 2PY 0.74716 45 2PZ 0.68005 46 3S 0.49462 47 3PX 0.31231 48 3PY 0.19408 49 3PZ 0.29452 50 4XX -0.01448 51 4YY -0.00121 52 4ZZ -0.01163 53 4XY 0.00853 54 4XZ 0.00465 55 4YZ 0.00942 56 6 H 1S 0.53781 57 2S 0.37695 58 3PX 0.00400 59 3PY 0.00352 60 3PZ 0.00548 61 7 C 1S 1.99270 62 2S 0.70447 63 2PX 0.61289 64 2PY 0.72138 65 2PZ 0.68172 66 3S 0.60235 67 3PX 0.32123 68 3PY 0.23181 69 3PZ 0.25507 70 4XX -0.01531 71 4YY -0.00188 72 4ZZ -0.00541 73 4XY 0.00405 74 4XZ 0.00669 75 4YZ 0.00647 76 8 H 1S 0.53825 77 2S 0.36912 78 3PX 0.00261 79 3PY 0.00787 80 3PZ 0.00230 81 9 C 1S 1.99229 82 2S 0.68594 83 2PX 0.72128 84 2PY 0.68397 85 2PZ 0.69442 86 3S 0.57701 87 3PX 0.31307 88 3PY 0.25479 89 3PZ 0.26658 90 4XX -0.00909 91 4YY -0.00422 92 4ZZ -0.00639 93 4XY 0.00658 94 4XZ 0.00884 95 4YZ 0.00725 96 10 H 1S 0.53368 97 2S 0.34968 98 3PX 0.00455 99 3PY 0.00279 100 3PZ 0.00473 101 11 H 1S 0.53585 102 2S 0.34826 103 3PX 0.00651 104 3PY 0.00291 105 3PZ 0.00270 106 12 C 1S 1.99229 107 2S 0.68594 108 2PX 0.72127 109 2PY 0.68397 110 2PZ 0.69442 111 3S 0.57700 112 3PX 0.31306 113 3PY 0.25478 114 3PZ 0.26659 115 4XX -0.00909 116 4YY -0.00422 117 4ZZ -0.00640 118 4XY 0.00657 119 4XZ 0.00885 120 4YZ 0.00725 121 13 H 1S 0.53585 122 2S 0.34828 123 3PX 0.00650 124 3PY 0.00291 125 3PZ 0.00270 126 14 H 1S 0.53368 127 2S 0.34967 128 3PX 0.00455 129 3PY 0.00279 130 3PZ 0.00473 131 15 O 1S 1.99235 132 2S 0.89798 133 2PX 0.93668 134 2PY 0.96336 135 2PZ 1.01160 136 3S 1.01593 137 3PX 0.52455 138 3PY 0.56225 139 3PZ 0.57282 140 4XX 0.00066 141 4YY -0.00194 142 4ZZ -0.00549 143 4XY 0.00770 144 4XZ 0.00378 145 4YZ 0.00700 146 16 C 1S 1.99198 147 2S 0.71728 148 2PX 0.72543 149 2PY 0.52979 150 2PZ 0.72027 151 3S 0.42460 152 3PX 0.22916 153 3PY 0.09160 154 3PZ 0.22086 155 4XX 0.00128 156 4YY 0.00328 157 4ZZ 0.00110 158 4XY 0.01767 159 4XZ 0.00682 160 4YZ 0.01932 161 17 H 1S 0.54544 162 2S 0.34424 163 3PX 0.00208 164 3PY 0.00122 165 3PZ 0.00765 166 18 H 1S 0.54470 167 2S 0.33549 168 3PX 0.00783 169 3PY 0.00102 170 3PZ 0.00199 171 19 O 1S 1.99235 172 2S 0.89798 173 2PX 0.93667 174 2PY 0.96340 175 2PZ 1.01156 176 3S 1.01593 177 3PX 0.52455 178 3PY 0.56228 179 3PZ 0.57279 180 4XX 0.00066 181 4YY -0.00194 182 4ZZ -0.00549 183 4XY 0.00770 184 4XZ 0.00378 185 4YZ 0.00700 186 20 C 1S 1.99225 187 2S 0.70624 188 2PX 0.59264 189 2PY 0.75504 190 2PZ 0.65110 191 3S 0.48420 192 3PX 0.24700 193 3PY 0.16557 194 3PZ 0.26046 195 4XX -0.00806 196 4YY 0.00068 197 4ZZ -0.00738 198 4XY 0.01101 199 4XZ 0.01078 200 4YZ 0.01312 201 21 H 1S 0.53483 202 2S 0.32639 203 3PX 0.00302 204 3PY 0.00433 205 3PZ 0.00614 206 22 C 1S 1.99225 207 2S 0.70624 208 2PX 0.59265 209 2PY 0.75500 210 2PZ 0.65113 211 3S 0.48419 212 3PX 0.24701 213 3PY 0.16556 214 3PZ 0.26046 215 4XX -0.00806 216 4YY 0.00068 217 4ZZ -0.00738 218 4XY 0.01101 219 4XZ 0.01078 220 4YZ 0.01312 221 23 H 1S 0.53482 222 2S 0.32639 223 3PX 0.00302 224 3PY 0.00433 225 3PZ 0.00614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.861684 0.376962 0.546143 -0.041026 0.511652 -0.050026 2 H 0.376962 0.655784 -0.050187 -0.008626 -0.050023 -0.007978 3 C 0.546143 -0.050187 4.971142 0.372417 -0.048941 0.005962 4 H -0.041026 -0.008626 0.372417 0.644880 0.007435 -0.000152 5 C 0.511652 -0.050023 -0.048941 0.007435 4.861592 0.376960 6 H -0.050026 -0.007978 0.005962 -0.000152 0.376960 0.655784 7 C -0.048941 0.005961 -0.023911 0.000126 0.546188 -0.050184 8 H 0.007435 -0.000152 0.000126 -0.000005 -0.041024 -0.008626 9 C -0.029569 -0.000095 -0.034991 0.005246 -0.028129 0.005510 10 H 0.001735 -0.000001 0.002439 -0.000120 -0.006026 -0.000043 11 H 0.001088 0.000018 0.001530 -0.000161 0.003711 -0.000209 12 C -0.028126 0.005509 0.372354 -0.049689 -0.029564 -0.000096 13 H 0.003713 -0.000209 -0.033725 -0.001265 0.001087 0.000018 14 H -0.006035 -0.000043 -0.039899 -0.000941 0.001738 -0.000001 15 O 0.000583 -0.000015 -0.010671 0.000539 0.000486 0.000001 16 C -0.000122 0.000000 0.000223 -0.000030 -0.000122 0.000000 17 H -0.000064 0.000000 0.000703 0.000012 -0.000063 0.000000 18 H 0.000006 0.000000 -0.000072 0.000000 0.000006 0.000000 19 O 0.000486 0.000001 -0.000381 -0.000013 0.000582 -0.000014 20 C -0.017752 0.000521 0.112303 -0.008889 -0.022314 -0.000046 21 H -0.004307 0.000359 -0.018279 -0.000751 0.002087 0.000019 22 C -0.022326 -0.000046 -0.007049 0.001180 -0.017725 0.000522 23 H 0.002089 0.000019 0.001023 -0.000035 -0.004304 0.000358 7 8 9 10 11 12 1 C -0.048941 0.007435 -0.029569 0.001735 0.001088 -0.028126 2 H 0.005961 -0.000152 -0.000095 -0.000001 0.000018 0.005509 3 C -0.023911 0.000126 -0.034991 0.002439 0.001530 0.372354 4 H 0.000126 -0.000005 0.005246 -0.000120 -0.000161 -0.049689 5 C 0.546188 -0.041024 -0.028129 -0.006026 0.003711 -0.029564 6 H -0.050184 -0.008626 0.005510 -0.000043 -0.000209 -0.000096 7 C 4.971084 0.372415 0.372362 -0.039886 -0.033741 -0.035001 8 H 0.372415 0.644883 -0.049691 -0.000944 -0.001261 0.005247 9 C 0.372362 -0.049691 4.950600 0.385653 0.362154 0.338147 10 H -0.039886 -0.000944 0.385653 0.636244 -0.042530 -0.033942 11 H -0.033741 -0.001261 0.362154 -0.042530 0.642351 -0.028223 12 C -0.035001 0.005247 0.338147 -0.033942 -0.028223 4.950580 13 H 0.001534 -0.000161 -0.028225 0.004603 -0.013682 0.362165 14 H 0.002435 -0.000120 -0.033940 -0.014117 0.004606 0.385657 15 O -0.000381 -0.000013 0.000395 -0.000028 0.000136 -0.005137 16 C 0.000223 -0.000030 -0.000354 -0.000020 -0.000771 -0.000353 17 H 0.000703 0.000012 0.000443 0.000089 -0.002386 0.000439 18 H -0.000072 0.000000 0.000060 -0.000002 0.000255 0.000060 19 O -0.010662 0.000538 -0.005151 0.000032 0.013119 0.000396 20 C -0.007049 0.001179 -0.014401 0.000382 0.000517 -0.004414 21 H 0.001023 -0.000035 0.000295 0.000004 -0.000050 0.000395 22 C 0.112279 -0.008881 -0.004400 0.001980 -0.010797 -0.014408 23 H -0.018266 -0.000748 0.000393 -0.000067 0.000553 0.000296 13 14 15 16 17 18 1 C 0.003713 -0.006035 0.000583 -0.000122 -0.000064 0.000006 2 H -0.000209 -0.000043 -0.000015 0.000000 0.000000 0.000000 3 C -0.033725 -0.039899 -0.010671 0.000223 0.000703 -0.000072 4 H -0.001265 -0.000941 0.000539 -0.000030 0.000012 0.000000 5 C 0.001087 0.001738 0.000486 -0.000122 -0.000063 0.000006 6 H 0.000018 -0.000001 0.000001 0.000000 0.000000 0.000000 7 C 0.001534 0.002435 -0.000381 0.000223 0.000703 -0.000072 8 H -0.000161 -0.000120 -0.000013 -0.000030 0.000012 0.000000 9 C -0.028225 -0.033940 0.000395 -0.000354 0.000443 0.000060 10 H 0.004603 -0.014117 -0.000028 -0.000020 0.000089 -0.000002 11 H -0.013682 0.004606 0.000136 -0.000771 -0.002386 0.000255 12 C 0.362165 0.385657 -0.005137 -0.000353 0.000439 0.000060 13 H 0.642331 -0.042525 0.013099 -0.000768 -0.002379 0.000254 14 H -0.042525 0.636235 0.000032 -0.000020 0.000089 -0.000002 15 O 0.013099 0.000032 8.207634 0.255534 -0.050699 -0.035053 16 C -0.000768 -0.000020 0.255534 4.546190 0.371220 0.376651 17 H -0.002379 0.000089 -0.050699 0.371220 0.698738 -0.074246 18 H 0.000254 -0.000002 -0.035053 0.376651 -0.074246 0.650472 19 O 0.000136 -0.000028 -0.042334 0.255530 -0.050697 -0.035051 20 C -0.010776 0.001980 0.227818 -0.056681 0.004751 0.003812 21 H 0.000552 -0.000067 -0.035463 0.005403 -0.000396 0.000071 22 C 0.000518 0.000382 -0.039774 -0.056679 0.004751 0.003813 23 H -0.000050 0.000004 0.002530 0.005403 -0.000396 0.000071 19 20 21 22 23 1 C 0.000486 -0.017752 -0.004307 -0.022326 0.002089 2 H 0.000001 0.000521 0.000359 -0.000046 0.000019 3 C -0.000381 0.112303 -0.018279 -0.007049 0.001023 4 H -0.000013 -0.008889 -0.000751 0.001180 -0.000035 5 C 0.000582 -0.022314 0.002087 -0.017725 -0.004304 6 H -0.000014 -0.000046 0.000019 0.000522 0.000358 7 C -0.010662 -0.007049 0.001023 0.112279 -0.018266 8 H 0.000538 0.001179 -0.000035 -0.008881 -0.000748 9 C -0.005151 -0.014401 0.000295 -0.004400 0.000393 10 H 0.000032 0.000382 0.000004 0.001980 -0.000067 11 H 0.013119 0.000517 -0.000050 -0.010797 0.000553 12 C 0.000396 -0.004414 0.000395 -0.014408 0.000296 13 H 0.000136 -0.010776 0.000552 0.000518 -0.000050 14 H -0.000028 0.001980 -0.000067 0.000382 0.000004 15 O -0.042334 0.227818 -0.035463 -0.039774 0.002530 16 C 0.255530 -0.056681 0.005403 -0.056679 0.005403 17 H -0.050697 0.004751 -0.000396 0.004751 -0.000396 18 H -0.035051 0.003812 0.000071 0.003813 0.000071 19 O 8.207615 -0.039777 0.002530 0.227822 -0.035462 20 C -0.039777 4.864815 0.393099 0.487552 -0.041981 21 H 0.002530 0.393099 0.570502 -0.041982 -0.000318 22 C 0.227822 0.487552 -0.041982 4.864822 0.393095 23 H -0.035462 -0.041981 -0.000318 0.393095 0.570489 Mulliken charges: 1 1 C -0.065284 2 H 0.072240 3 C -0.118257 4 H 0.079867 5 C -0.065288 6 H 0.072242 7 C -0.118238 8 H 0.079856 9 C -0.192312 10 H 0.104563 11 H 0.103774 12 C -0.192292 13 H 0.103756 14 H 0.104578 15 O -0.489219 16 C 0.299576 17 H 0.099375 18 H 0.108967 19 O -0.489217 20 C 0.125349 21 H 0.125307 22 C 0.125353 23 H 0.125304 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006956 3 C -0.038390 5 C 0.006954 7 C -0.038382 9 C 0.016025 12 C 0.016042 15 O -0.489219 16 C 0.507919 19 O -0.489217 20 C 0.250656 22 C 0.250656 Electronic spatial extent (au): = 1460.8229 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3009 Y= -0.0001 Z= -0.2274 Tot= 0.3772 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0170 YY= -66.3013 ZZ= -61.1335 XY= -0.0001 XZ= 2.5801 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5331 YY= -1.8174 ZZ= 3.3504 XY= -0.0001 XZ= 2.5801 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3688 YYY= -0.0020 ZZZ= -4.4633 XYY= -4.5796 XXY= 0.0018 XXZ= 2.4204 XZZ= 4.3618 YZZ= 0.0004 YYZ= -4.5691 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.7643 YYYY= -454.4609 ZZZZ= -400.8243 XXXY= 0.0013 XXXZ= 25.0848 YYYX= -0.0032 YYYZ= 0.0017 ZZZX= -1.5772 ZZZY= -0.0029 XXYY= -270.1094 XXZZ= -230.5248 YYZZ= -137.1149 XXYZ= 0.0028 YYXZ= 2.5002 ZZXY= -0.0013 N-N= 6.508689240250D+02 E-N=-2.466752027606D+03 KE= 4.958816388149D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177410 29.026238 2 O -19.177403 29.026358 3 O -10.293248 15.889055 4 O -10.239130 15.881496 5 O -10.238551 15.892767 6 O -10.186751 15.890830 7 O -10.186729 15.884934 8 O -10.180608 15.883420 9 O -10.180432 15.890072 10 O -10.169522 15.876468 11 O -10.169017 15.886374 12 O -1.107425 2.299105 13 O -1.013460 2.787815 14 O -0.829600 1.403783 15 O -0.766032 1.725782 16 O -0.733958 1.479830 17 O -0.728922 1.518941 18 O -0.643853 1.896831 19 O -0.614329 1.758599 20 O -0.603901 1.462035 21 O -0.584606 1.411768 22 O -0.531905 1.336007 23 O -0.511250 1.177398 24 O -0.493638 0.993039 25 O -0.469480 1.355134 26 O -0.446217 1.569129 27 O -0.443180 1.216147 28 O -0.440897 1.502145 29 O -0.405890 1.356202 30 O -0.397288 1.211948 31 O -0.389301 1.709526 32 O -0.383897 1.292501 33 O -0.373370 1.586682 34 O -0.355404 2.365681 35 O -0.349006 1.408483 36 O -0.328273 1.781534 37 O -0.319073 1.470244 38 O -0.316853 1.391173 39 O -0.286388 1.369376 40 O -0.198400 1.279163 41 O -0.186157 1.796809 42 V -0.007625 1.480681 43 V 0.009541 1.671253 44 V 0.083591 0.941503 45 V 0.112351 0.987016 46 V 0.118040 1.786142 47 V 0.120936 1.828533 48 V 0.123101 0.999668 49 V 0.135343 1.073486 50 V 0.143717 1.562865 51 V 0.145463 1.037743 52 V 0.163163 1.617932 53 V 0.171298 1.396820 54 V 0.177260 1.369859 55 V 0.192689 1.270960 56 V 0.196990 2.347293 57 V 0.203311 1.218422 58 V 0.228644 1.304851 59 V 0.235895 1.139642 60 V 0.242046 1.407179 61 V 0.248320 1.431262 62 V 0.303165 1.679662 63 V 0.311636 1.475000 64 V 0.324704 1.763878 65 V 0.368495 2.506090 66 V 0.429407 1.911063 67 V 0.471061 1.799981 68 V 0.475081 1.839884 69 V 0.485082 1.593959 70 V 0.506034 1.998392 71 V 0.520061 2.130022 72 V 0.544546 2.494308 73 V 0.544573 1.919619 74 V 0.546486 1.917804 75 V 0.567830 2.363004 76 V 0.576829 2.179812 77 V 0.603925 2.293865 78 V 0.607722 1.954659 79 V 0.612283 1.907035 80 V 0.631361 2.376027 81 V 0.661818 2.527807 82 V 0.675160 2.540655 83 V 0.703914 2.359728 84 V 0.716057 2.416874 85 V 0.735503 2.508933 86 V 0.747981 2.574637 87 V 0.765306 2.165237 88 V 0.784035 2.361034 89 V 0.787288 2.564255 90 V 0.795417 2.382243 91 V 0.819229 2.476502 92 V 0.835214 2.290607 93 V 0.836252 2.666272 94 V 0.847624 2.529146 95 V 0.860022 2.460689 96 V 0.863662 2.556756 97 V 0.867826 2.411573 98 V 0.872102 2.752425 99 V 0.879187 2.409440 100 V 0.900823 2.602748 101 V 0.915016 2.639585 102 V 0.923426 2.492887 103 V 0.941756 2.594349 104 V 0.994754 2.296361 105 V 1.001132 2.224601 106 V 1.014213 2.834040 107 V 1.014457 2.336892 108 V 1.075735 2.982928 109 V 1.088046 2.552594 110 V 1.099645 2.725766 111 V 1.135741 3.041762 112 V 1.137817 2.581287 113 V 1.175555 2.452530 114 V 1.193870 2.504029 115 V 1.234921 2.356009 116 V 1.254129 2.494519 117 V 1.327816 2.512611 118 V 1.332589 2.666346 119 V 1.355187 2.527580 120 V 1.375416 2.508595 121 V 1.377178 2.450086 122 V 1.390799 2.814665 123 V 1.427980 2.547627 124 V 1.457486 2.581000 125 V 1.463899 2.703830 126 V 1.538645 2.649677 127 V 1.582747 2.718074 128 V 1.620090 2.782010 129 V 1.661303 2.817213 130 V 1.682041 2.687307 131 V 1.701860 2.848343 132 V 1.718922 2.803459 133 V 1.726796 2.920905 134 V 1.750940 3.005882 135 V 1.820247 3.067802 136 V 1.846685 3.167266 137 V 1.857380 3.068217 138 V 1.858559 3.127950 139 V 1.866872 3.032145 140 V 1.892404 3.101653 141 V 1.908247 3.321515 142 V 1.931069 3.281540 143 V 1.936430 3.299334 144 V 1.938515 3.524798 145 V 1.948349 3.218466 146 V 1.949795 3.419760 147 V 1.974662 3.142630 148 V 2.015208 3.249844 149 V 2.016452 3.263109 150 V 2.043399 3.221006 151 V 2.054628 3.464886 152 V 2.056469 3.319898 153 V 2.073531 3.265922 154 V 2.090776 3.273807 155 V 2.131341 3.338089 156 V 2.149393 3.282798 157 V 2.213993 3.412110 158 V 2.258455 3.421573 159 V 2.264587 3.281213 160 V 2.275275 3.505485 161 V 2.296076 3.342749 162 V 2.300634 3.667818 163 V 2.329235 3.562475 164 V 2.330137 3.621829 165 V 2.356623 3.788346 166 V 2.370268 3.507726 167 V 2.391624 3.454325 168 V 2.421446 3.518646 169 V 2.434295 3.756322 170 V 2.444339 3.691344 171 V 2.448099 3.538524 172 V 2.456385 3.674612 173 V 2.481585 3.631245 174 V 2.482422 3.607477 175 V 2.500933 3.544501 176 V 2.535330 3.701445 177 V 2.541704 3.863614 178 V 2.555641 3.714384 179 V 2.584496 3.667421 180 V 2.594461 3.901827 181 V 2.601197 3.852862 182 V 2.607161 3.711901 183 V 2.631359 3.865435 184 V 2.638873 3.980879 185 V 2.700859 3.827983 186 V 2.725906 4.019898 187 V 2.734455 3.883734 188 V 2.753810 4.054102 189 V 2.774087 4.142972 190 V 2.778551 4.124032 191 V 2.811348 4.113214 192 V 2.826040 3.961619 193 V 2.850320 4.178856 194 V 2.857828 4.577928 195 V 2.898334 4.104334 196 V 2.933180 4.205205 197 V 2.956121 4.302164 198 V 2.972562 4.224833 199 V 3.046702 4.645777 200 V 3.074097 4.513425 201 V 3.113951 4.866596 202 V 3.242751 4.741846 203 V 3.249130 4.962782 204 V 3.265666 4.934512 205 V 3.267936 4.985005 206 V 3.279852 5.143023 207 V 3.326568 5.031917 208 V 3.369768 5.092761 209 V 3.400402 5.056349 210 V 3.430328 5.091860 211 V 3.474825 5.238772 212 V 3.555946 5.205222 213 V 3.636551 5.841071 214 V 3.756705 5.671772 215 V 4.059261 10.853611 216 V 4.188983 10.068677 217 V 4.217269 10.648964 218 V 4.354606 10.265762 219 V 4.417060 9.954807 220 V 4.492103 9.942279 221 V 4.528771 10.275711 222 V 4.577987 10.238957 223 V 4.654967 10.193098 224 V 4.827650 10.589041 225 V 5.038327 11.487153 Total kinetic energy from orbitals= 4.958816388149D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RB3LYP|6-31G(d,p)|C9H12O2|CF1014|18 -Jan-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=conn ectivity gfprint integral=grid=ultrafine pop=full||Title Card Required ||0,1|C,-2.1182915012,-0.7015639562,-0.6576693544|H,-2.6861170358,-1.2 410709939,-1.4121101241|C,-1.1742982125,-1.3635732278,0.1131701299|H,- 1.0732782349,-2.4430304986,0.0173415482|C,-2.1176880539,0.7053157208,- 0.6558005524|H,-2.6850862885,1.2473138387,-1.4087745225|C,-1.173107114 8,1.3644940369,0.1167604401|H,-1.0711643542,2.4441090094,0.0237131732| C,-0.7261774913,0.7773836127,1.4397812203|H,-1.4147690787,1.1398215768 ,2.2143627253|H,0.2563531251,1.1812476156,1.7047221204|C,-0.727160231, -0.780306637,1.4378237366|H,0.254730408,-1.1860486285,1.702283998|H,-1 .4166330654,-1.1438029888,2.2111277761|O,1.8201266629,-1.1486832308,-0 .2488643971|C,2.4286774574,-0.0018278553,0.3380971192|H,2.2595868558,- 0.0031217767,1.4240332155|H,3.5061590231,-0.0021610699,0.1259629765|O, 1.8214144426,1.1472183738,-0.2459406303|C,0.738243403,-0.6940007851,-0 .9991247371|H,0.4566040058,-1.3404239866,-1.8129733455|C,0.7390081078, 0.6956876161,-0.9973486181|H,0.4580401707,1.3445462346,-1.8094918978|| Version=EM64W-G09RevD.01|State=1-A|HF=-500.506565|RMSD=4.614e-009|RMSF =3.210e-006|Dipole=0.1154547,0.0000309,-0.0932493|Quadrupole=-1.012624 1,-1.3511502,2.3637742,-0.0031546,2.0310431,-0.0058089|PG=C01 [X(C9H12 O2)]||@ THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 30 minutes 51.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 18 16:01:24 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=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: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\exo ts b3lyp 631g d optimised and jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1182915012,-0.7015639562,-0.6576693544 H,0,-2.6861170358,-1.2410709939,-1.4121101241 C,0,-1.1742982125,-1.3635732278,0.1131701299 H,0,-1.0732782349,-2.4430304986,0.0173415482 C,0,-2.1176880539,0.7053157208,-0.6558005524 H,0,-2.6850862885,1.2473138387,-1.4087745225 C,0,-1.1731071148,1.3644940369,0.1167604401 H,0,-1.0711643542,2.4441090094,0.0237131732 C,0,-0.7261774913,0.7773836127,1.4397812203 H,0,-1.4147690787,1.1398215768,2.2143627253 H,0,0.2563531251,1.1812476156,1.7047221204 C,0,-0.727160231,-0.780306637,1.4378237366 H,0,0.254730408,-1.1860486285,1.702283998 H,0,-1.4166330654,-1.1438029888,2.2111277761 O,0,1.8201266629,-1.1486832308,-0.2488643971 C,0,2.4286774574,-0.0018278553,0.3380971192 H,0,2.2595868558,-0.0031217767,1.4240332155 H,0,3.5061590231,-0.0021610699,0.1259629765 O,0,1.8214144426,1.1472183738,-0.2459406303 C,0,0.738243403,-0.6940007851,-0.9991247371 H,0,0.4566040058,-1.3404239866,-1.8129733455 C,0,0.7390081078,0.6956876161,-0.9973486181 H,0,0.4580401707,1.3445462346,-1.8094918978 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0875 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3869 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4069 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0884 calculate D2E/DX2 analytically ! ! R5 R(3,12) 1.5149 calculate D2E/DX2 analytically ! ! R6 R(3,20) 2.3116 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0875 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3869 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0884 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5149 calculate D2E/DX2 analytically ! ! R11 R(7,22) 2.3119 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.098 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0948 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.344 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0948 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.098 calculate D2E/DX2 analytically ! ! R18 R(13,17) 2.3444 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4248 calculate D2E/DX2 analytically ! ! R20 R(15,20) 1.3929 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.099 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0982 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.4248 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.3929 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0768 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.3897 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.0768 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.2754 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.8175 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.4433 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.1854 calculate D2E/DX2 analytically ! ! A5 A(1,3,12) 120.2065 calculate D2E/DX2 analytically ! ! A6 A(1,3,20) 99.0586 calculate D2E/DX2 analytically ! ! A7 A(4,3,12) 115.5601 calculate D2E/DX2 analytically ! ! A8 A(4,3,20) 99.6787 calculate D2E/DX2 analytically ! ! A9 A(12,3,20) 93.7282 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 119.8177 calculate D2E/DX2 analytically ! ! A11 A(1,5,7) 118.4445 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.2743 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 119.1835 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 120.2128 calculate D2E/DX2 analytically ! ! A15 A(5,7,22) 99.0538 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 115.5606 calculate D2E/DX2 analytically ! ! A17 A(8,7,22) 99.6885 calculate D2E/DX2 analytically ! ! A18 A(9,7,22) 93.7122 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.648 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.4598 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.7233 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6845 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.3049 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 111.7002 calculate D2E/DX2 analytically ! ! A25 A(9,11,17) 123.4759 calculate D2E/DX2 analytically ! ! A26 A(3,12,9) 112.7252 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 109.4659 calculate D2E/DX2 analytically ! ! A28 A(3,12,14) 107.641 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 111.6987 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.3039 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.6856 calculate D2E/DX2 analytically ! ! A32 A(12,13,17) 123.4551 calculate D2E/DX2 analytically ! ! A33 A(16,15,20) 106.9112 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.9005 calculate D2E/DX2 analytically ! ! A35 A(15,16,18) 109.8305 calculate D2E/DX2 analytically ! ! A36 A(15,16,19) 107.3507 calculate D2E/DX2 analytically ! ! A37 A(17,16,18) 109.9883 calculate D2E/DX2 analytically ! ! A38 A(17,16,19) 109.9008 calculate D2E/DX2 analytically ! ! A39 A(18,16,19) 109.8302 calculate D2E/DX2 analytically ! ! A40 A(11,17,13) 60.6526 calculate D2E/DX2 analytically ! ! A41 A(11,17,16) 104.4309 calculate D2E/DX2 analytically ! ! A42 A(13,17,16) 104.4444 calculate D2E/DX2 analytically ! ! A43 A(16,19,22) 106.9118 calculate D2E/DX2 analytically ! ! A44 A(3,20,15) 106.7924 calculate D2E/DX2 analytically ! ! A45 A(3,20,21) 88.4752 calculate D2E/DX2 analytically ! ! A46 A(3,20,22) 106.8281 calculate D2E/DX2 analytically ! ! A47 A(15,20,21) 114.4747 calculate D2E/DX2 analytically ! ! A48 A(15,20,22) 108.9849 calculate D2E/DX2 analytically ! ! A49 A(21,20,22) 126.9716 calculate D2E/DX2 analytically ! ! A50 A(7,22,19) 106.7968 calculate D2E/DX2 analytically ! ! A51 A(7,22,20) 106.8252 calculate D2E/DX2 analytically ! ! A52 A(7,22,23) 88.4719 calculate D2E/DX2 analytically ! ! A53 A(19,22,20) 108.9831 calculate D2E/DX2 analytically ! ! A54 A(19,22,23) 114.4751 calculate D2E/DX2 analytically ! ! A55 A(20,22,23) 126.9747 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -5.5172 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,12) -159.2849 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,20) 100.985 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) -171.6915 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,12) 34.5407 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,20) -65.1893 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) 0.0029 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,7) -166.2375 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,6) 166.2423 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,7) 0.0018 calculate D2E/DX2 analytically ! ! D11 D(1,3,12,9) -32.7317 calculate D2E/DX2 analytically ! ! D12 D(1,3,12,13) -157.7039 calculate D2E/DX2 analytically ! ! D13 D(1,3,12,14) 87.8839 calculate D2E/DX2 analytically ! ! D14 D(4,3,12,9) 172.5937 calculate D2E/DX2 analytically ! ! D15 D(4,3,12,13) 47.6216 calculate D2E/DX2 analytically ! ! D16 D(4,3,12,14) -66.7906 calculate D2E/DX2 analytically ! ! D17 D(20,3,12,9) 70.0068 calculate D2E/DX2 analytically ! ! D18 D(20,3,12,13) -54.9653 calculate D2E/DX2 analytically ! ! D19 D(20,3,12,14) -169.3775 calculate D2E/DX2 analytically ! ! D20 D(1,3,20,15) 172.998 calculate D2E/DX2 analytically ! ! D21 D(1,3,20,21) -71.8599 calculate D2E/DX2 analytically ! ! D22 D(1,3,20,22) 56.4926 calculate D2E/DX2 analytically ! ! D23 D(4,3,20,15) -65.1237 calculate D2E/DX2 analytically ! ! D24 D(4,3,20,21) 50.0184 calculate D2E/DX2 analytically ! ! D25 D(4,3,20,22) 178.3708 calculate D2E/DX2 analytically ! ! D26 D(12,3,20,15) 51.6026 calculate D2E/DX2 analytically ! ! D27 D(12,3,20,21) 166.7447 calculate D2E/DX2 analytically ! ! D28 D(12,3,20,22) -64.9029 calculate D2E/DX2 analytically ! ! D29 D(1,5,7,8) 171.6878 calculate D2E/DX2 analytically ! ! D30 D(1,5,7,9) -34.5322 calculate D2E/DX2 analytically ! ! D31 D(1,5,7,22) 65.1774 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) 5.5122 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) 159.2922 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,22) -100.9981 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) -87.9242 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) 157.6643 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) 32.6962 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) 66.7614 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) -47.65 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) -172.6181 calculate D2E/DX2 analytically ! ! D41 D(22,7,9,10) 169.3514 calculate D2E/DX2 analytically ! ! D42 D(22,7,9,11) 54.94 calculate D2E/DX2 analytically ! ! D43 D(22,7,9,12) -70.0282 calculate D2E/DX2 analytically ! ! D44 D(5,7,22,19) -172.9908 calculate D2E/DX2 analytically ! ! D45 D(5,7,22,20) -56.4867 calculate D2E/DX2 analytically ! ! D46 D(5,7,22,23) 71.8673 calculate D2E/DX2 analytically ! ! D47 D(8,7,22,19) 65.1314 calculate D2E/DX2 analytically ! ! D48 D(8,7,22,20) -178.3644 calculate D2E/DX2 analytically ! ! D49 D(8,7,22,23) -50.0105 calculate D2E/DX2 analytically ! ! D50 D(9,7,22,19) -51.5934 calculate D2E/DX2 analytically ! ! D51 D(9,7,22,20) 64.9107 calculate D2E/DX2 analytically ! ! D52 D(9,7,22,23) -166.7353 calculate D2E/DX2 analytically ! ! D53 D(7,9,11,17) -101.7101 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,17) 142.6202 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,17) 23.8489 calculate D2E/DX2 analytically ! ! D56 D(7,9,12,3) 0.0227 calculate D2E/DX2 analytically ! ! D57 D(7,9,12,13) 123.7683 calculate D2E/DX2 analytically ! ! D58 D(7,9,12,14) -119.6361 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,3) 119.6897 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) -116.5647 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 0.0309 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,3) -123.7145 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 0.0311 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) 116.6267 calculate D2E/DX2 analytically ! ! D65 D(9,11,17,13) -25.8133 calculate D2E/DX2 analytically ! ! D66 D(9,11,17,16) 72.8601 calculate D2E/DX2 analytically ! ! D67 D(3,12,13,17) 101.6759 calculate D2E/DX2 analytically ! ! D68 D(9,12,13,17) -23.8889 calculate D2E/DX2 analytically ! ! D69 D(14,12,13,17) -142.6588 calculate D2E/DX2 analytically ! ! D70 D(12,13,17,11) 25.8302 calculate D2E/DX2 analytically ! ! D71 D(12,13,17,16) -72.8204 calculate D2E/DX2 analytically ! ! D72 D(20,15,16,17) 110.4347 calculate D2E/DX2 analytically ! ! D73 D(20,15,16,18) -128.4341 calculate D2E/DX2 analytically ! ! D74 D(20,15,16,19) -9.0619 calculate D2E/DX2 analytically ! ! D75 D(16,15,20,3) -109.4011 calculate D2E/DX2 analytically ! ! D76 D(16,15,20,21) 154.4665 calculate D2E/DX2 analytically ! ! D77 D(16,15,20,22) 5.6617 calculate D2E/DX2 analytically ! ! D78 D(15,16,17,11) -90.3894 calculate D2E/DX2 analytically ! ! D79 D(15,16,17,13) -27.5383 calculate D2E/DX2 analytically ! ! D80 D(18,16,17,11) 148.5741 calculate D2E/DX2 analytically ! ! D81 D(18,16,17,13) -148.5748 calculate D2E/DX2 analytically ! ! D82 D(19,16,17,11) 27.5378 calculate D2E/DX2 analytically ! ! D83 D(19,16,17,13) 90.3889 calculate D2E/DX2 analytically ! ! D84 D(15,16,19,22) 9.0625 calculate D2E/DX2 analytically ! ! D85 D(17,16,19,22) -110.4338 calculate D2E/DX2 analytically ! ! D86 D(18,16,19,22) 128.4349 calculate D2E/DX2 analytically ! ! D87 D(16,19,22,7) 109.3976 calculate D2E/DX2 analytically ! ! D88 D(16,19,22,20) -5.6632 calculate D2E/DX2 analytically ! ! D89 D(16,19,22,23) -154.4715 calculate D2E/DX2 analytically ! ! D90 D(3,20,22,7) -0.0017 calculate D2E/DX2 analytically ! ! D91 D(3,20,22,19) 115.0407 calculate D2E/DX2 analytically ! ! D92 D(3,20,22,23) -101.1174 calculate D2E/DX2 analytically ! ! D93 D(15,20,22,7) -115.0414 calculate D2E/DX2 analytically ! ! D94 D(15,20,22,19) 0.001 calculate D2E/DX2 analytically ! ! D95 D(15,20,22,23) 143.8428 calculate D2E/DX2 analytically ! ! D96 D(21,20,22,7) 101.1194 calculate D2E/DX2 analytically ! ! D97 D(21,20,22,19) -143.8382 calculate D2E/DX2 analytically ! ! D98 D(21,20,22,23) 0.0037 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 -2.118292 -0.701564 -0.657669 2 1 0 -2.686117 -1.241071 -1.412110 3 6 0 -1.174298 -1.363573 0.113170 4 1 0 -1.073278 -2.443030 0.017342 5 6 0 -2.117688 0.705316 -0.655801 6 1 0 -2.685086 1.247314 -1.408775 7 6 0 -1.173107 1.364494 0.116760 8 1 0 -1.071164 2.444109 0.023713 9 6 0 -0.726177 0.777384 1.439781 10 1 0 -1.414769 1.139822 2.214363 11 1 0 0.256353 1.181248 1.704722 12 6 0 -0.727160 -0.780307 1.437824 13 1 0 0.254730 -1.186049 1.702284 14 1 0 -1.416633 -1.143803 2.211128 15 8 0 1.820127 -1.148683 -0.248864 16 6 0 2.428677 -0.001828 0.338097 17 1 0 2.259587 -0.003122 1.424033 18 1 0 3.506159 -0.002161 0.125963 19 8 0 1.821414 1.147218 -0.245941 20 6 0 0.738243 -0.694001 -0.999125 21 1 0 0.456604 -1.340424 -1.812973 22 6 0 0.739008 0.695688 -0.997349 23 1 0 0.458040 1.344546 -1.809492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087508 0.000000 3 C 1.386929 2.151066 0.000000 4 H 2.140186 2.467648 1.088401 0.000000 5 C 1.406881 2.164148 2.400334 3.384671 0.000000 6 H 2.164149 2.488387 3.378687 4.272046 1.087507 7 C 2.400356 3.378700 2.728070 3.810130 1.386939 8 H 3.384674 4.272027 3.810129 4.887144 2.140176 9 C 2.919686 4.006096 2.558204 3.537638 2.516537 10 H 3.483420 4.520650 3.277167 4.216675 2.986759 11 H 3.842500 4.923454 3.325043 4.213142 3.381516 12 C 2.516453 3.488831 1.514873 2.214095 2.919573 13 H 3.381618 4.283814 2.144509 2.486492 3.842680 14 H 2.986285 3.840430 2.123311 2.572661 3.482814 15 O 3.984743 4.654880 3.023876 3.180879 4.371418 16 C 4.707028 5.546176 3.858287 4.280893 4.707157 17 H 4.897665 5.834056 3.919280 4.363476 4.897768 18 H 5.721686 6.499604 4.874452 5.190461 5.721830 19 O 4.371361 5.232754 3.925217 4.619356 3.984946 20 C 2.876880 3.492290 2.311567 2.715496 3.198797 21 H 2.893606 3.169741 2.523966 2.627990 3.485840 22 C 3.198727 3.956582 3.022342 3.763712 2.877058 23 H 3.485792 4.090117 3.700685 4.475265 2.893786 6 7 8 9 10 6 H 0.000000 7 C 2.151062 0.000000 8 H 2.467607 1.088402 0.000000 9 C 3.488901 1.514869 2.214100 0.000000 10 H 3.840883 2.123397 2.572581 1.097951 0.000000 11 H 4.283724 2.144425 2.486546 1.094836 1.747598 12 C 4.005976 2.558173 3.537641 1.557692 2.182364 13 H 4.923663 3.325338 4.213507 2.210465 2.908458 14 H 4.519967 3.276772 4.216307 2.182352 2.283628 15 O 5.232890 3.925454 4.619742 3.611776 4.665757 16 C 5.546395 3.858585 4.281394 3.431325 4.426716 17 H 5.834225 3.919531 4.363913 3.086134 3.928337 18 H 6.499856 4.874768 5.191010 4.499609 5.466358 19 O 4.655185 3.024222 3.181454 3.077119 4.065222 20 C 3.956729 3.022559 3.764025 3.202774 4.280756 21 H 4.090230 3.700866 4.475509 4.057646 5.086560 22 C 3.492561 2.311866 2.715929 2.844828 3.892442 23 H 3.170059 2.524181 2.628335 3.504543 4.443054 11 12 13 14 15 11 H 0.000000 12 C 2.210481 0.000000 13 H 2.367298 1.094840 0.000000 14 H 2.908812 1.097953 1.747616 0.000000 15 O 3.419132 3.077221 2.501768 4.065489 0.000000 16 C 2.826009 3.431434 2.826558 4.427049 1.424828 17 H 2.344027 3.086238 2.344395 3.928774 2.074614 18 H 3.801865 4.499720 3.802389 5.466730 2.073093 19 O 2.501132 3.611876 3.419680 4.665931 2.295904 20 C 3.325592 2.844921 2.788101 3.892497 1.392874 21 H 4.332795 3.504670 3.524432 4.443092 2.083841 22 C 2.787456 3.202854 3.326180 4.280752 2.265116 23 H 3.523783 4.057679 4.333338 5.086420 3.241455 16 17 18 19 20 16 C 0.000000 17 H 1.099023 0.000000 18 H 1.098166 1.799703 0.000000 19 O 1.424842 2.074630 2.073101 0.000000 20 C 2.263809 2.943381 3.066891 2.265090 0.000000 21 H 3.210610 3.939205 3.853597 3.241398 1.076816 22 C 2.263830 2.943397 3.066911 1.392874 1.389690 23 H 3.210650 3.939221 3.853652 2.083847 2.211534 21 22 23 21 H 0.000000 22 C 2.211503 0.000000 23 H 2.684973 1.076818 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 -2.110255 -0.703658 -0.722951 2 1 0 -2.653223 -1.244572 -1.494490 3 6 0 -1.191216 -1.364022 0.078835 4 1 0 -1.086603 -2.443559 -0.012120 5 6 0 -2.110443 0.703223 -0.723113 6 1 0 -2.653594 1.243815 -1.494747 7 6 0 -1.191560 1.364047 0.078488 8 1 0 -1.087237 2.443585 -0.012802 9 6 0 -0.787139 0.779095 1.416062 10 1 0 -1.500493 1.142257 2.167551 11 1 0 0.186145 1.183897 1.711900 12 6 0 -0.787249 -0.778597 1.416343 13 1 0 0.185832 -1.183401 1.712859 14 1 0 -1.501064 -1.141371 2.167584 15 8 0 1.813197 -1.147957 -0.186949 16 6 0 2.401944 0.000087 0.417624 17 1 0 2.197990 0.000260 1.497556 18 1 0 3.485696 0.000059 0.240279 19 8 0 1.813196 1.147947 -0.187329 20 6 0 0.755786 -0.694968 -0.972302 21 1 0 0.500823 -1.342721 -1.793852 22 6 0 0.755770 0.694722 -0.972527 23 1 0 0.500750 1.342252 -1.794237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9115953 1.0147424 0.9503074 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.987803268511 -1.329721309397 -1.366179524806 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 -3.987803268511 -1.329721309397 -1.366179524806 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 -3.987803268511 -1.329721309397 -1.366179524806 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.987803268511 -1.329721309397 -1.366179524806 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -5.013864748209 -2.351900480841 -2.824176482261 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -5.013864748209 -2.351900480841 -2.824176482261 0.1612777588D+00 0.1000000000D+01 Atom H2 Shell 7 P 1 bf 18 - 20 -5.013864748209 -2.351900480841 -2.824176482261 0.1100000000D+01 0.1000000000D+01 Atom C3 Shell 8 S 6 bf 21 - 21 -2.251072656844 -2.577628747193 0.148976626129 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 9 SP 3 bf 22 - 25 -2.251072656844 -2.577628747193 0.148976626129 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 10 SP 1 bf 26 - 29 -2.251072656844 -2.577628747193 0.148976626129 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 11 D 1 bf 30 - 35 -2.251072656844 -2.577628747193 0.148976626129 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 12 S 3 bf 36 - 36 -2.053382034787 -4.617657347893 -0.022903673475 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 13 S 1 bf 37 - 37 -2.053382034787 -4.617657347893 -0.022903673475 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 14 P 1 bf 38 - 40 -2.053382034787 -4.617657347893 -0.022903673475 0.1100000000D+01 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 41 - 41 -3.988159909359 1.328898530544 -1.366485732845 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 C5 Shell 16 SP 3 bf 42 - 45 -3.988159909359 1.328898530544 -1.366485732845 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 C5 Shell 17 SP 1 bf 46 - 49 -3.988159909359 1.328898530544 -1.366485732845 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 50 - 55 -3.988159909359 1.328898530544 -1.366485732845 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 56 - 56 -5.014566486208 2.350469916602 -2.824663260375 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 57 - 57 -5.014566486208 2.350469916602 -2.824663260375 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 21 P 1 bf 58 - 60 -5.014566486208 2.350469916602 -2.824663260375 0.1100000000D+01 0.1000000000D+01 Atom C7 Shell 22 S 6 bf 61 - 61 -2.251722594405 2.577676128413 0.148320926259 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 23 SP 3 bf 62 - 65 -2.251722594405 2.577676128413 0.148320926259 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 24 SP 1 bf 66 - 69 -2.251722594405 2.577676128413 0.148320926259 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 25 D 1 bf 70 - 75 -2.251722594405 2.577676128413 0.148320926259 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 76 - 76 -2.054580253512 4.617706440683 -0.024193153233 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 77 - 77 -2.054580253512 4.617706440683 -0.024193153233 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 28 P 1 bf 78 - 80 -2.054580253512 4.617706440683 -0.024193153233 0.1100000000D+01 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 81 - 81 -1.487478031708 1.472276202786 2.675968738098 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 C9 Shell 30 SP 3 bf 82 - 85 -1.487478031708 1.472276202786 2.675968738098 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 C9 Shell 31 SP 1 bf 86 - 89 -1.487478031708 1.472276202786 2.675968738098 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 90 - 95 -1.487478031708 1.472276202786 2.675968738098 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 96 - 96 -2.835521364576 2.158552966482 4.096077307400 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 97 - 97 -2.835521364576 2.158552966482 4.096077307400 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 P 1 bf 98 - 100 -2.835521364576 2.158552966482 4.096077307400 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 36 S 3 bf 101 - 101 0.351762248685 2.237240387156 3.235021348785 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 37 S 1 bf 102 - 102 0.351762248685 2.237240387156 3.235021348785 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 38 P 1 bf 103 - 105 0.351762248685 2.237240387156 3.235021348785 0.1100000000D+01 0.1000000000D+01 Atom C12 Shell 39 S 6 bf 106 - 106 -1.487684162070 -1.471334624055 2.676499503768 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 40 SP 3 bf 107 - 110 -1.487684162070 -1.471334624055 2.676499503768 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 41 SP 1 bf 111 - 114 -1.487684162070 -1.471334624055 2.676499503768 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 42 D 1 bf 115 - 120 -1.487684162070 -1.471334624055 2.676499503768 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 0.351172308166 -2.236304207199 3.236833921697 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 0.351172308166 -2.236304207199 3.236833921697 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 0.351172308166 -2.236304207199 3.236833921697 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -2.836600772965 -2.156877684776 4.096139887370 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -2.836600772965 -2.156877684776 4.096139887370 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -2.836600772965 -2.156877684776 4.096139887370 0.1100000000D+01 0.1000000000D+01 Atom O15 Shell 49 S 6 bf 131 - 131 3.426446407816 -2.169323764940 -0.353282003915 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 O15 Shell 50 SP 3 bf 132 - 135 3.426446407816 -2.169323764940 -0.353282003915 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 O15 Shell 51 SP 1 bf 136 - 139 3.426446407816 -2.169323764940 -0.353282003915 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 52 D 1 bf 140 - 145 3.426446407816 -2.169323764940 -0.353282003915 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 146 - 146 4.539017166719 0.000164203223 0.789194485126 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 C16 Shell 54 SP 3 bf 147 - 150 4.539017166719 0.000164203223 0.789194485126 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 C16 Shell 55 SP 1 bf 151 - 154 4.539017166719 0.000164203223 0.789194485126 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 155 - 160 4.539017166719 0.000164203223 0.789194485126 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 57 S 3 bf 161 - 161 4.153599803256 0.000491232136 2.829970284026 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 58 S 1 bf 162 - 162 4.153599803256 0.000491232136 2.829970284026 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 59 P 1 bf 163 - 165 4.153599803256 0.000491232136 2.829970284026 0.1100000000D+01 0.1000000000D+01 Atom H18 Shell 60 S 3 bf 166 - 166 6.587009886180 0.000111508413 0.454061550431 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 61 S 1 bf 167 - 167 6.587009886180 0.000111508413 0.454061550431 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 62 P 1 bf 168 - 170 6.587009886180 0.000111508413 0.454061550431 0.1100000000D+01 0.1000000000D+01 Atom O19 Shell 63 S 6 bf 171 - 171 3.426444367582 2.169305636705 -0.354001167478 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 64 SP 3 bf 172 - 175 3.426444367582 2.169305636705 -0.354001167478 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 65 SP 1 bf 176 - 179 3.426444367582 2.169305636705 -0.354001167478 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 66 D 1 bf 180 - 185 3.426444367582 2.169305636705 -0.354001167478 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 67 S 6 bf 186 - 186 1.428228647089 -1.313298483083 -1.837385307026 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 C20 Shell 68 SP 3 bf 187 - 190 1.428228647089 -1.313298483083 -1.837385307026 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 C20 Shell 69 SP 1 bf 191 - 194 1.428228647089 -1.313298483083 -1.837385307026 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 70 D 1 bf 195 - 200 1.428228647089 -1.313298483083 -1.837385307026 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 71 S 3 bf 201 - 201 0.946418733928 -2.537374761093 -3.389888111869 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 72 S 1 bf 202 - 202 0.946418733928 -2.537374761093 -3.389888111869 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 73 P 1 bf 203 - 205 0.946418733928 -2.537374761093 -3.389888111869 0.1100000000D+01 0.1000000000D+01 Atom C22 Shell 74 S 6 bf 206 - 206 1.428199114409 1.312834513323 -1.837809440880 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 C22 Shell 75 SP 3 bf 207 - 210 1.428199114409 1.312834513323 -1.837809440880 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 C22 Shell 76 SP 1 bf 211 - 214 1.428199114409 1.312834513323 -1.837809440880 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 77 D 1 bf 215 - 220 1.428199114409 1.312834513323 -1.837809440880 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 0.946280644940 2.536488568849 -3.390615890292 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 0.946280644940 2.536488568849 -3.390615890292 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 0.946280644940 2.536488568849 -3.390615890292 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8689240250 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\exo ts b3lyp 631g d optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -500.506565045 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.79D+02 8.76D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 3.30D+01 1.09D+00. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.75D-01 9.57D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 6.80D-04 3.91D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-06 1.85D-04. 58 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-09 5.93D-06. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-12 2.49D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.04D-15 7.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 410 with 72 vectors. Isotropic polarizability for W= 0.000000 102.07 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18675 -10.18673 -10.18061 -10.18043 -10.16952 Alpha occ. eigenvalues -- -10.16902 -1.10743 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73396 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58461 -0.53191 -0.51125 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44622 -0.44318 -0.44090 -0.40589 -0.39729 Alpha occ. eigenvalues -- -0.38930 -0.38390 -0.37337 -0.35540 -0.34901 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28639 -0.19840 Alpha occ. eigenvalues -- -0.18616 Alpha virt. eigenvalues -- -0.00763 0.00954 0.08359 0.11235 0.11804 Alpha virt. eigenvalues -- 0.12094 0.12310 0.13534 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16316 0.17130 0.17726 0.19269 0.19699 Alpha virt. eigenvalues -- 0.20331 0.22864 0.23589 0.24205 0.24832 Alpha virt. eigenvalues -- 0.30317 0.31164 0.32470 0.36850 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47508 0.48508 0.50603 0.52006 Alpha virt. eigenvalues -- 0.54455 0.54457 0.54649 0.56783 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60772 0.61228 0.63136 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70391 0.71606 0.73550 0.74798 Alpha virt. eigenvalues -- 0.76531 0.78404 0.78729 0.79542 0.81923 Alpha virt. eigenvalues -- 0.83521 0.83625 0.84762 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86783 0.87210 0.87919 0.90082 0.91502 Alpha virt. eigenvalues -- 0.92343 0.94176 0.99475 1.00113 1.01421 Alpha virt. eigenvalues -- 1.01446 1.07573 1.08805 1.09965 1.13574 Alpha virt. eigenvalues -- 1.13782 1.17556 1.19387 1.23492 1.25413 Alpha virt. eigenvalues -- 1.32782 1.33259 1.35519 1.37542 1.37718 Alpha virt. eigenvalues -- 1.39080 1.42798 1.45749 1.46390 1.53864 Alpha virt. eigenvalues -- 1.58275 1.62009 1.66130 1.68204 1.70186 Alpha virt. eigenvalues -- 1.71892 1.72680 1.75094 1.82025 1.84668 Alpha virt. eigenvalues -- 1.85738 1.85856 1.86687 1.89240 1.90825 Alpha virt. eigenvalues -- 1.93107 1.93643 1.93851 1.94835 1.94979 Alpha virt. eigenvalues -- 1.97466 2.01521 2.01645 2.04340 2.05463 Alpha virt. eigenvalues -- 2.05647 2.07353 2.09078 2.13134 2.14939 Alpha virt. eigenvalues -- 2.21399 2.25845 2.26459 2.27527 2.29608 Alpha virt. eigenvalues -- 2.30063 2.32923 2.33014 2.35662 2.37027 Alpha virt. eigenvalues -- 2.39162 2.42145 2.43429 2.44434 2.44810 Alpha virt. eigenvalues -- 2.45639 2.48159 2.48242 2.50093 2.53533 Alpha virt. eigenvalues -- 2.54170 2.55564 2.58450 2.59446 2.60120 Alpha virt. eigenvalues -- 2.60716 2.63136 2.63887 2.70086 2.72591 Alpha virt. eigenvalues -- 2.73446 2.75381 2.77409 2.77855 2.81135 Alpha virt. eigenvalues -- 2.82604 2.85032 2.85783 2.89833 2.93318 Alpha virt. eigenvalues -- 2.95612 2.97256 3.04670 3.07410 3.11395 Alpha virt. eigenvalues -- 3.24275 3.24913 3.26567 3.26794 3.27985 Alpha virt. eigenvalues -- 3.32657 3.36977 3.40040 3.43033 3.47483 Alpha virt. eigenvalues -- 3.55595 3.63655 3.75670 4.05926 4.18898 Alpha virt. eigenvalues -- 4.21727 4.35461 4.41706 4.49210 4.52877 Alpha virt. eigenvalues -- 4.57799 4.65497 4.82765 5.03833 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00005 2 2S -0.00006 0.00010 -0.00006 -0.00011 0.00008 3 2PX -0.00001 0.00000 -0.00002 -0.00006 0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 -0.00001 5 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00075 -0.00093 0.00015 0.00048 0.00095 7 3PX 0.00033 -0.00036 0.00024 0.00000 0.00049 8 3PY 0.00026 0.00002 0.00028 -0.00021 0.00030 9 3PZ 0.00022 -0.00017 0.00019 -0.00005 0.00053 10 4XX -0.00001 0.00001 -0.00001 -0.00007 0.00004 11 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00006 12 4ZZ -0.00001 0.00004 -0.00003 -0.00008 0.00006 13 4XY 0.00001 0.00001 0.00001 -0.00003 0.00002 14 4XZ 0.00001 -0.00002 0.00001 -0.00001 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00007 16 2 H 1S 0.00001 0.00002 0.00003 0.00001 0.00001 17 2S 0.00009 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107 2S 0.68594 108 2PX 0.72127 109 2PY 0.68397 110 2PZ 0.69442 111 3S 0.57700 112 3PX 0.31306 113 3PY 0.25478 114 3PZ 0.26659 115 4XX -0.00909 116 4YY -0.00422 117 4ZZ -0.00640 118 4XY 0.00657 119 4XZ 0.00885 120 4YZ 0.00725 121 13 H 1S 0.53585 122 2S 0.34828 123 3PX 0.00650 124 3PY 0.00291 125 3PZ 0.00270 126 14 H 1S 0.53368 127 2S 0.34967 128 3PX 0.00455 129 3PY 0.00279 130 3PZ 0.00473 131 15 O 1S 1.99235 132 2S 0.89798 133 2PX 0.93668 134 2PY 0.96336 135 2PZ 1.01160 136 3S 1.01593 137 3PX 0.52455 138 3PY 0.56225 139 3PZ 0.57282 140 4XX 0.00066 141 4YY -0.00194 142 4ZZ -0.00549 143 4XY 0.00770 144 4XZ 0.00378 145 4YZ 0.00700 146 16 C 1S 1.99198 147 2S 0.71728 148 2PX 0.72543 149 2PY 0.52979 150 2PZ 0.72027 151 3S 0.42460 152 3PX 0.22916 153 3PY 0.09160 154 3PZ 0.22086 155 4XX 0.00128 156 4YY 0.00328 157 4ZZ 0.00110 158 4XY 0.01767 159 4XZ 0.00682 160 4YZ 0.01932 161 17 H 1S 0.54544 162 2S 0.34424 163 3PX 0.00208 164 3PY 0.00122 165 3PZ 0.00765 166 18 H 1S 0.54470 167 2S 0.33549 168 3PX 0.00783 169 3PY 0.00102 170 3PZ 0.00199 171 19 O 1S 1.99235 172 2S 0.89798 173 2PX 0.93667 174 2PY 0.96340 175 2PZ 1.01156 176 3S 1.01593 177 3PX 0.52455 178 3PY 0.56228 179 3PZ 0.57279 180 4XX 0.00066 181 4YY -0.00194 182 4ZZ -0.00549 183 4XY 0.00770 184 4XZ 0.00378 185 4YZ 0.00700 186 20 C 1S 1.99225 187 2S 0.70624 188 2PX 0.59264 189 2PY 0.75504 190 2PZ 0.65110 191 3S 0.48420 192 3PX 0.24700 193 3PY 0.16557 194 3PZ 0.26046 195 4XX -0.00806 196 4YY 0.00068 197 4ZZ -0.00738 198 4XY 0.01101 199 4XZ 0.01078 200 4YZ 0.01312 201 21 H 1S 0.53483 202 2S 0.32639 203 3PX 0.00302 204 3PY 0.00433 205 3PZ 0.00614 206 22 C 1S 1.99225 207 2S 0.70624 208 2PX 0.59265 209 2PY 0.75500 210 2PZ 0.65113 211 3S 0.48419 212 3PX 0.24701 213 3PY 0.16556 214 3PZ 0.26046 215 4XX -0.00806 216 4YY 0.00068 217 4ZZ -0.00738 218 4XY 0.01101 219 4XZ 0.01078 220 4YZ 0.01312 221 23 H 1S 0.53482 222 2S 0.32639 223 3PX 0.00302 224 3PY 0.00433 225 3PZ 0.00614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.861685 0.376962 0.546143 -0.041026 0.511652 -0.050026 2 H 0.376962 0.655784 -0.050187 -0.008626 -0.050023 -0.007978 3 C 0.546143 -0.050187 4.971141 0.372417 -0.048941 0.005962 4 H -0.041026 -0.008626 0.372417 0.644880 0.007435 -0.000152 5 C 0.511652 -0.050023 -0.048941 0.007435 4.861592 0.376960 6 H -0.050026 -0.007978 0.005962 -0.000152 0.376960 0.655784 7 C -0.048941 0.005961 -0.023911 0.000126 0.546188 -0.050184 8 H 0.007435 -0.000152 0.000126 -0.000005 -0.041024 -0.008626 9 C -0.029569 -0.000095 -0.034991 0.005246 -0.028129 0.005510 10 H 0.001735 -0.000001 0.002439 -0.000120 -0.006026 -0.000043 11 H 0.001088 0.000018 0.001530 -0.000161 0.003711 -0.000209 12 C -0.028126 0.005509 0.372354 -0.049689 -0.029564 -0.000096 13 H 0.003713 -0.000209 -0.033725 -0.001265 0.001087 0.000018 14 H -0.006035 -0.000043 -0.039899 -0.000941 0.001738 -0.000001 15 O 0.000583 -0.000015 -0.010671 0.000539 0.000486 0.000001 16 C -0.000122 0.000000 0.000223 -0.000030 -0.000122 0.000000 17 H -0.000064 0.000000 0.000703 0.000012 -0.000063 0.000000 18 H 0.000006 0.000000 -0.000072 0.000000 0.000006 0.000000 19 O 0.000486 0.000001 -0.000381 -0.000013 0.000582 -0.000014 20 C -0.017752 0.000521 0.112303 -0.008889 -0.022314 -0.000046 21 H -0.004307 0.000359 -0.018279 -0.000751 0.002087 0.000019 22 C -0.022326 -0.000046 -0.007049 0.001180 -0.017725 0.000522 23 H 0.002089 0.000019 0.001023 -0.000035 -0.004304 0.000358 7 8 9 10 11 12 1 C -0.048941 0.007435 -0.029569 0.001735 0.001088 -0.028126 2 H 0.005961 -0.000152 -0.000095 -0.000001 0.000018 0.005509 3 C -0.023911 0.000126 -0.034991 0.002439 0.001530 0.372354 4 H 0.000126 -0.000005 0.005246 -0.000120 -0.000161 -0.049689 5 C 0.546188 -0.041024 -0.028129 -0.006026 0.003711 -0.029564 6 H -0.050184 -0.008626 0.005510 -0.000043 -0.000209 -0.000096 7 C 4.971085 0.372415 0.372362 -0.039886 -0.033741 -0.035001 8 H 0.372415 0.644883 -0.049691 -0.000944 -0.001261 0.005247 9 C 0.372362 -0.049691 4.950600 0.385653 0.362154 0.338147 10 H -0.039886 -0.000944 0.385653 0.636244 -0.042530 -0.033942 11 H -0.033741 -0.001261 0.362154 -0.042530 0.642351 -0.028223 12 C -0.035001 0.005247 0.338147 -0.033942 -0.028223 4.950580 13 H 0.001534 -0.000161 -0.028225 0.004603 -0.013682 0.362165 14 H 0.002435 -0.000120 -0.033940 -0.014117 0.004606 0.385657 15 O -0.000381 -0.000013 0.000395 -0.000028 0.000136 -0.005137 16 C 0.000223 -0.000030 -0.000354 -0.000020 -0.000771 -0.000353 17 H 0.000703 0.000012 0.000443 0.000089 -0.002386 0.000439 18 H -0.000072 0.000000 0.000060 -0.000002 0.000255 0.000060 19 O -0.010662 0.000538 -0.005151 0.000032 0.013119 0.000396 20 C -0.007049 0.001179 -0.014401 0.000382 0.000517 -0.004414 21 H 0.001023 -0.000035 0.000295 0.000004 -0.000050 0.000395 22 C 0.112279 -0.008881 -0.004400 0.001980 -0.010797 -0.014408 23 H -0.018266 -0.000748 0.000393 -0.000067 0.000553 0.000296 13 14 15 16 17 18 1 C 0.003713 -0.006035 0.000583 -0.000122 -0.000064 0.000006 2 H -0.000209 -0.000043 -0.000015 0.000000 0.000000 0.000000 3 C -0.033725 -0.039899 -0.010671 0.000223 0.000703 -0.000072 4 H -0.001265 -0.000941 0.000539 -0.000030 0.000012 0.000000 5 C 0.001087 0.001738 0.000486 -0.000122 -0.000063 0.000006 6 H 0.000018 -0.000001 0.000001 0.000000 0.000000 0.000000 7 C 0.001534 0.002435 -0.000381 0.000223 0.000703 -0.000072 8 H -0.000161 -0.000120 -0.000013 -0.000030 0.000012 0.000000 9 C -0.028225 -0.033940 0.000395 -0.000354 0.000443 0.000060 10 H 0.004603 -0.014117 -0.000028 -0.000020 0.000089 -0.000002 11 H -0.013682 0.004606 0.000136 -0.000771 -0.002386 0.000255 12 C 0.362165 0.385657 -0.005137 -0.000353 0.000439 0.000060 13 H 0.642331 -0.042525 0.013099 -0.000768 -0.002379 0.000254 14 H -0.042525 0.636235 0.000032 -0.000020 0.000089 -0.000002 15 O 0.013099 0.000032 8.207634 0.255534 -0.050699 -0.035053 16 C -0.000768 -0.000020 0.255534 4.546190 0.371220 0.376651 17 H -0.002379 0.000089 -0.050699 0.371220 0.698738 -0.074246 18 H 0.000254 -0.000002 -0.035053 0.376651 -0.074246 0.650472 19 O 0.000136 -0.000028 -0.042334 0.255530 -0.050697 -0.035051 20 C -0.010776 0.001980 0.227818 -0.056681 0.004751 0.003812 21 H 0.000552 -0.000067 -0.035463 0.005403 -0.000396 0.000071 22 C 0.000518 0.000382 -0.039774 -0.056679 0.004751 0.003813 23 H -0.000050 0.000004 0.002530 0.005403 -0.000396 0.000071 19 20 21 22 23 1 C 0.000486 -0.017752 -0.004307 -0.022326 0.002089 2 H 0.000001 0.000521 0.000359 -0.000046 0.000019 3 C -0.000381 0.112303 -0.018279 -0.007049 0.001023 4 H -0.000013 -0.008889 -0.000751 0.001180 -0.000035 5 C 0.000582 -0.022314 0.002087 -0.017725 -0.004304 6 H -0.000014 -0.000046 0.000019 0.000522 0.000358 7 C -0.010662 -0.007049 0.001023 0.112279 -0.018266 8 H 0.000538 0.001179 -0.000035 -0.008881 -0.000748 9 C -0.005151 -0.014401 0.000295 -0.004400 0.000393 10 H 0.000032 0.000382 0.000004 0.001980 -0.000067 11 H 0.013119 0.000517 -0.000050 -0.010797 0.000553 12 C 0.000396 -0.004414 0.000395 -0.014408 0.000296 13 H 0.000136 -0.010776 0.000552 0.000518 -0.000050 14 H -0.000028 0.001980 -0.000067 0.000382 0.000004 15 O -0.042334 0.227818 -0.035463 -0.039774 0.002530 16 C 0.255530 -0.056681 0.005403 -0.056679 0.005403 17 H -0.050697 0.004751 -0.000396 0.004751 -0.000396 18 H -0.035051 0.003812 0.000071 0.003813 0.000071 19 O 8.207615 -0.039777 0.002530 0.227822 -0.035462 20 C -0.039777 4.864815 0.393099 0.487552 -0.041981 21 H 0.002530 0.393099 0.570502 -0.041982 -0.000318 22 C 0.227822 0.487552 -0.041982 4.864821 0.393095 23 H -0.035462 -0.041981 -0.000318 0.393095 0.570489 Mulliken charges: 1 1 C -0.065284 2 H 0.072240 3 C -0.118257 4 H 0.079867 5 C -0.065288 6 H 0.072242 7 C -0.118239 8 H 0.079856 9 C -0.192312 10 H 0.104563 11 H 0.103774 12 C -0.192292 13 H 0.103756 14 H 0.104578 15 O -0.489219 16 C 0.299576 17 H 0.099375 18 H 0.108967 19 O -0.489216 20 C 0.125349 21 H 0.125307 22 C 0.125353 23 H 0.125303 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006955 3 C -0.038390 5 C 0.006954 7 C -0.038382 9 C 0.016025 12 C 0.016042 15 O -0.489219 16 C 0.507918 19 O -0.489216 20 C 0.250656 22 C 0.250657 APT charges: 1 1 C -0.101196 2 H 0.003831 3 C 0.121149 4 H -0.025322 5 C -0.101069 6 H 0.003830 7 C 0.121078 8 H -0.025334 9 C 0.066256 10 H -0.040483 11 H -0.019692 12 C 0.066273 13 H -0.019711 14 H -0.040485 15 O -0.676966 16 C 0.781619 17 H -0.067905 18 H -0.076023 19 O -0.677049 20 C 0.343627 21 H 0.009961 22 C 0.343645 23 H 0.009966 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097365 3 C 0.095827 5 C -0.097238 7 C 0.095745 9 C 0.006081 12 C 0.006077 15 O -0.676966 16 C 0.637691 19 O -0.677049 20 C 0.353587 22 C 0.353611 Electronic spatial extent (au): = 1460.8229 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3009 Y= -0.0001 Z= -0.2274 Tot= 0.3772 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0170 YY= -66.3013 ZZ= -61.1335 XY= -0.0001 XZ= 2.5801 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5331 YY= -1.8174 ZZ= 3.3504 XY= -0.0001 XZ= 2.5801 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3689 YYY= -0.0020 ZZZ= -4.4633 XYY= -4.5795 XXY= 0.0018 XXZ= 2.4204 XZZ= 4.3618 YZZ= 0.0004 YYZ= -4.5691 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.7645 YYYY= -454.4609 ZZZZ= -400.8244 XXXY= 0.0013 XXXZ= 25.0848 YYYX= -0.0032 YYYZ= 0.0017 ZZZX= -1.5772 ZZZY= -0.0029 XXYY= -270.1094 XXZZ= -230.5248 YYZZ= -137.1150 XXYZ= 0.0028 YYXZ= 2.5002 ZZXY= -0.0013 N-N= 6.508689240250D+02 E-N=-2.466752018406D+03 KE= 4.958816363205D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177409 29.026237 2 O -19.177403 29.026359 3 O -10.293247 15.889054 4 O -10.239130 15.881496 5 O -10.238550 15.892767 6 O -10.186751 15.890833 7 O -10.186729 15.884931 8 O -10.180608 15.883420 9 O -10.180432 15.890072 10 O -10.169522 15.876468 11 O -10.169017 15.886374 12 O -1.107425 2.299105 13 O -1.013460 2.787815 14 O -0.829600 1.403783 15 O -0.766032 1.725782 16 O -0.733958 1.479830 17 O -0.728922 1.518941 18 O -0.643853 1.896831 19 O -0.614329 1.758598 20 O -0.603901 1.462035 21 O -0.584606 1.411768 22 O -0.531905 1.336007 23 O -0.511250 1.177397 24 O -0.493638 0.993039 25 O -0.469480 1.355134 26 O -0.446216 1.569129 27 O -0.443180 1.216140 28 O -0.440897 1.502151 29 O -0.405890 1.356202 30 O -0.397288 1.211948 31 O -0.389301 1.709524 32 O -0.383897 1.292503 33 O -0.373370 1.586681 34 O -0.355404 2.365682 35 O -0.349006 1.408482 36 O -0.328273 1.781534 37 O -0.319073 1.470245 38 O -0.316852 1.391173 39 O -0.286388 1.369376 40 O -0.198400 1.279163 41 O -0.186156 1.796809 42 V -0.007625 1.480681 43 V 0.009541 1.671253 44 V 0.083591 0.941503 45 V 0.112351 0.987015 46 V 0.118040 1.786139 47 V 0.120936 1.828535 48 V 0.123101 0.999667 49 V 0.135343 1.073486 50 V 0.143717 1.562864 51 V 0.145463 1.037743 52 V 0.163163 1.617934 53 V 0.171298 1.396820 54 V 0.177260 1.369859 55 V 0.192689 1.270960 56 V 0.196991 2.347293 57 V 0.203311 1.218422 58 V 0.228644 1.304852 59 V 0.235895 1.139642 60 V 0.242046 1.407179 61 V 0.248320 1.431262 62 V 0.303165 1.679662 63 V 0.311636 1.475000 64 V 0.324704 1.763878 65 V 0.368496 2.506090 66 V 0.429407 1.911063 67 V 0.471061 1.799981 68 V 0.475081 1.839884 69 V 0.485082 1.593959 70 V 0.506034 1.998391 71 V 0.520061 2.130022 72 V 0.544546 2.494305 73 V 0.544573 1.919624 74 V 0.546486 1.917804 75 V 0.567830 2.363004 76 V 0.576829 2.179813 77 V 0.603925 2.293865 78 V 0.607722 1.954659 79 V 0.612283 1.907034 80 V 0.631361 2.376028 81 V 0.661818 2.527807 82 V 0.675160 2.540655 83 V 0.703914 2.359728 84 V 0.716057 2.416874 85 V 0.735503 2.508933 86 V 0.747981 2.574638 87 V 0.765306 2.165237 88 V 0.784035 2.361034 89 V 0.787288 2.564255 90 V 0.795417 2.382243 91 V 0.819229 2.476502 92 V 0.835214 2.290607 93 V 0.836252 2.666272 94 V 0.847624 2.529146 95 V 0.860022 2.460689 96 V 0.863662 2.556756 97 V 0.867826 2.411573 98 V 0.872102 2.752425 99 V 0.879187 2.409440 100 V 0.900823 2.602748 101 V 0.915016 2.639585 102 V 0.923426 2.492887 103 V 0.941756 2.594349 104 V 0.994754 2.296361 105 V 1.001132 2.224601 106 V 1.014213 2.834040 107 V 1.014457 2.336892 108 V 1.075735 2.982928 109 V 1.088046 2.552593 110 V 1.099645 2.725767 111 V 1.135741 3.041762 112 V 1.137817 2.581287 113 V 1.175555 2.452530 114 V 1.193870 2.504029 115 V 1.234921 2.356009 116 V 1.254129 2.494519 117 V 1.327816 2.512611 118 V 1.332589 2.666346 119 V 1.355187 2.527580 120 V 1.375416 2.508595 121 V 1.377178 2.450086 122 V 1.390799 2.814665 123 V 1.427980 2.547627 124 V 1.457486 2.581000 125 V 1.463899 2.703830 126 V 1.538645 2.649677 127 V 1.582747 2.718074 128 V 1.620090 2.782009 129 V 1.661303 2.817212 130 V 1.682041 2.687307 131 V 1.701861 2.848343 132 V 1.718922 2.803459 133 V 1.726796 2.920905 134 V 1.750940 3.005882 135 V 1.820247 3.067802 136 V 1.846685 3.167265 137 V 1.857380 3.068217 138 V 1.858559 3.127950 139 V 1.866872 3.032145 140 V 1.892404 3.101653 141 V 1.908247 3.321515 142 V 1.931069 3.281541 143 V 1.936430 3.299329 144 V 1.938515 3.524803 145 V 1.948349 3.218465 146 V 1.949795 3.419761 147 V 1.974662 3.142630 148 V 2.015208 3.249844 149 V 2.016452 3.263109 150 V 2.043399 3.221006 151 V 2.054628 3.464886 152 V 2.056469 3.319898 153 V 2.073531 3.265922 154 V 2.090776 3.273807 155 V 2.131341 3.338089 156 V 2.149393 3.282798 157 V 2.213993 3.412110 158 V 2.258455 3.421573 159 V 2.264587 3.281212 160 V 2.275275 3.505485 161 V 2.296076 3.342749 162 V 2.300634 3.667818 163 V 2.329235 3.562474 164 V 2.330137 3.621829 165 V 2.356623 3.788346 166 V 2.370268 3.507726 167 V 2.391624 3.454325 168 V 2.421446 3.518646 169 V 2.434295 3.756321 170 V 2.444339 3.691345 171 V 2.448099 3.538524 172 V 2.456386 3.674612 173 V 2.481585 3.631246 174 V 2.482422 3.607477 175 V 2.500933 3.544502 176 V 2.535330 3.701445 177 V 2.541704 3.863614 178 V 2.555641 3.714384 179 V 2.584496 3.667422 180 V 2.594461 3.901826 181 V 2.601197 3.852862 182 V 2.607161 3.711901 183 V 2.631359 3.865435 184 V 2.638873 3.980879 185 V 2.700859 3.827982 186 V 2.725906 4.019898 187 V 2.734456 3.883734 188 V 2.753810 4.054102 189 V 2.774087 4.142972 190 V 2.778551 4.124033 191 V 2.811348 4.113214 192 V 2.826040 3.961619 193 V 2.850320 4.178856 194 V 2.857828 4.577928 195 V 2.898334 4.104334 196 V 2.933180 4.205205 197 V 2.956121 4.302164 198 V 2.972562 4.224833 199 V 3.046702 4.645776 200 V 3.074097 4.513425 201 V 3.113951 4.866597 202 V 3.242751 4.741846 203 V 3.249130 4.962782 204 V 3.265666 4.934512 205 V 3.267936 4.985005 206 V 3.279852 5.143023 207 V 3.326568 5.031917 208 V 3.369768 5.092761 209 V 3.400402 5.056349 210 V 3.430328 5.091861 211 V 3.474825 5.238772 212 V 3.555946 5.205222 213 V 3.636551 5.841071 214 V 3.756705 5.671772 215 V 4.059261 10.853611 216 V 4.188983 10.068677 217 V 4.217269 10.648964 218 V 4.354606 10.265762 219 V 4.417060 9.954807 220 V 4.492103 9.942279 221 V 4.528771 10.275711 222 V 4.577987 10.238957 223 V 4.654967 10.193098 224 V 4.827650 10.589041 225 V 5.038327 11.487153 Total kinetic energy from orbitals= 4.958816363205D+02 Exact polarizability: 122.000 0.001 97.332 6.359 0.001 86.881 Approx polarizability: 206.159 0.005 182.116 7.885 -0.003 129.079 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 --- -530.8345 -6.6134 0.0007 0.0008 0.0009 1.0126 Low frequencies --- 12.5615 99.4931 123.4009 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6540030 4.9887964 9.0911988 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 -- -530.8345 99.4884 123.3976 Red. masses -- 6.9483 4.2785 2.4455 Frc consts -- 1.1536 0.0250 0.0219 IR Inten -- 0.4243 0.0079 10.1927 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 1 -0.16 0.00 0.14 -0.14 0.17 -0.03 -0.03 0.00 -0.01 3 6 0.33 0.08 -0.14 -0.19 -0.06 -0.01 -0.01 0.00 -0.03 4 1 0.15 0.06 -0.05 -0.31 -0.06 -0.07 -0.02 0.00 -0.03 5 6 0.01 -0.06 -0.03 0.08 0.09 0.02 -0.02 0.00 -0.02 6 1 -0.16 0.00 0.14 0.14 0.17 0.03 -0.03 0.00 -0.01 7 6 0.33 -0.08 -0.14 0.19 -0.06 0.01 -0.01 0.00 -0.03 8 1 0.15 -0.06 -0.05 0.31 -0.06 0.07 -0.02 0.00 -0.03 9 6 0.00 0.00 0.02 0.08 -0.15 0.02 0.02 0.00 -0.04 10 1 -0.11 0.02 -0.10 0.07 -0.10 -0.02 0.05 0.01 -0.02 11 1 -0.03 -0.01 0.14 0.09 -0.24 0.08 0.04 -0.01 -0.07 12 6 0.00 0.00 0.02 -0.08 -0.15 -0.02 0.02 0.00 -0.04 13 1 -0.03 0.01 0.14 -0.09 -0.24 -0.08 0.04 0.01 -0.07 14 1 -0.11 -0.02 -0.10 -0.07 -0.10 0.02 0.05 -0.01 -0.02 15 8 -0.03 0.02 -0.03 0.03 0.08 0.16 -0.09 -0.01 0.13 16 6 -0.04 0.00 -0.01 0.00 0.18 0.00 0.18 0.00 -0.15 17 1 -0.04 0.00 -0.01 0.00 0.30 0.00 0.67 0.00 -0.06 18 1 -0.04 0.00 -0.01 0.00 0.18 0.00 0.11 0.00 -0.63 19 8 -0.03 -0.02 -0.03 -0.03 0.08 -0.15 -0.09 0.01 0.13 20 6 -0.28 -0.10 0.20 0.05 -0.06 0.06 0.00 0.00 0.02 21 1 0.23 0.15 -0.19 0.07 -0.18 0.15 0.04 0.00 0.01 22 6 -0.28 0.10 0.20 -0.05 -0.06 -0.06 0.00 0.00 0.02 23 1 0.23 -0.15 -0.19 -0.07 -0.18 -0.15 0.04 0.00 0.01 4 5 6 A A A Frequencies -- 135.6692 174.5653 202.8337 Red. masses -- 4.5360 4.1091 1.8502 Frc consts -- 0.0492 0.0738 0.0448 IR Inten -- 0.0177 0.5845 0.0374 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 1 0.16 0.05 -0.15 -0.16 0.00 0.13 0.06 -0.03 -0.06 3 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 4 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 5 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 6 1 -0.16 0.05 0.15 -0.16 0.00 0.13 -0.06 -0.03 0.06 7 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 8 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 9 6 0.03 -0.01 0.05 0.22 0.00 -0.11 0.16 0.01 -0.05 10 1 0.20 -0.04 0.23 0.31 -0.01 -0.02 0.42 0.21 0.10 11 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 12 6 -0.03 -0.01 -0.05 0.22 0.00 -0.11 -0.16 0.01 0.05 13 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 14 1 -0.20 -0.04 -0.23 0.31 0.00 -0.02 -0.42 0.21 -0.10 15 8 -0.08 -0.02 0.18 -0.12 0.00 0.10 0.04 0.01 -0.05 16 6 0.00 0.02 0.00 -0.18 0.00 0.15 0.00 0.00 0.00 17 1 0.00 0.21 0.00 -0.28 0.00 0.13 0.00 -0.05 0.00 18 1 0.00 -0.06 0.00 -0.16 0.00 0.25 0.00 0.05 0.00 19 8 0.08 -0.02 -0.18 -0.12 0.00 0.10 -0.04 0.01 0.05 20 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 0.01 0.02 0.00 21 1 0.09 -0.09 0.05 0.09 -0.01 -0.10 0.00 0.03 -0.01 22 6 0.06 -0.07 -0.09 0.02 -0.01 -0.09 -0.01 0.02 0.00 23 1 -0.09 -0.09 -0.05 0.09 0.01 -0.10 0.00 0.03 0.01 7 8 9 A A A Frequencies -- 245.1041 279.5460 370.6035 Red. masses -- 6.9582 4.5366 3.0121 Frc consts -- 0.2463 0.2089 0.2437 IR Inten -- 0.3908 0.2717 0.6279 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.04 0.25 0.00 -0.08 -0.04 0.00 0.12 2 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.14 0.02 0.18 3 6 0.05 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 4 1 -0.01 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 5 6 -0.02 0.12 0.04 0.25 0.00 -0.08 -0.04 0.00 0.12 6 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.14 -0.02 0.18 7 6 -0.05 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 8 1 0.01 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 9 6 -0.04 0.07 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 10 1 -0.05 0.01 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 11 1 -0.05 0.10 0.05 0.00 0.00 0.14 -0.19 -0.01 0.28 12 6 0.04 0.07 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 13 1 0.05 0.10 -0.05 0.00 0.00 0.14 -0.19 0.01 0.28 14 1 0.05 0.01 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 15 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 16 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 17 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 18 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 19 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 20 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.11 0.00 -0.16 21 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 22 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.11 0.00 -0.16 23 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 10 11 12 A A A Frequencies -- 508.0258 539.5087 593.4835 Red. masses -- 4.7306 3.9857 3.8639 Frc consts -- 0.7193 0.6835 0.8018 IR Inten -- 6.1496 0.9446 0.0244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.05 0.20 0.21 0.14 0.00 -0.03 0.06 0.16 2 1 -0.30 -0.03 0.37 0.46 0.05 -0.11 -0.17 -0.04 0.33 3 6 0.11 0.05 -0.01 0.02 0.03 0.14 0.10 0.03 0.01 4 1 -0.03 0.03 -0.06 -0.01 0.05 -0.10 -0.05 0.02 -0.02 5 6 0.13 0.05 -0.20 -0.21 0.14 0.00 0.04 0.06 -0.16 6 1 0.30 -0.03 -0.37 -0.46 0.05 0.11 0.17 -0.04 -0.33 7 6 -0.11 0.05 0.01 -0.02 0.03 -0.14 -0.10 0.04 -0.01 8 1 0.03 0.03 0.06 0.01 0.05 0.10 0.05 0.02 0.02 9 6 -0.02 -0.12 -0.05 -0.03 -0.14 -0.16 -0.01 -0.06 -0.04 10 1 0.10 -0.11 0.06 -0.09 -0.08 -0.25 0.17 -0.03 0.11 11 1 0.01 -0.11 -0.18 -0.08 -0.09 -0.12 0.05 -0.08 -0.25 12 6 0.02 -0.12 0.05 0.03 -0.14 0.16 0.01 -0.06 0.04 13 1 -0.01 -0.11 0.18 0.08 -0.09 0.12 -0.05 -0.08 0.25 14 1 -0.10 -0.11 -0.06 0.09 -0.09 0.25 -0.17 -0.03 -0.12 15 8 0.06 0.03 -0.06 0.01 -0.01 -0.01 -0.05 -0.03 0.06 16 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 17 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 18 1 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19 8 -0.06 0.03 0.06 -0.01 -0.01 0.01 0.05 -0.03 -0.06 20 6 -0.20 0.00 0.17 0.00 0.00 0.03 0.19 0.00 -0.18 21 1 -0.13 0.03 0.12 -0.10 -0.05 0.11 0.24 0.04 -0.23 22 6 0.20 0.00 -0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 23 1 0.14 0.03 -0.12 0.10 -0.05 -0.11 -0.24 0.04 0.23 13 14 15 A A A Frequencies -- 595.1473 707.7702 745.3483 Red. masses -- 5.3914 1.2407 5.5094 Frc consts -- 1.1251 0.3662 1.8033 IR Inten -- 0.8538 29.5882 2.0125 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 1 -0.04 -0.21 -0.07 0.31 0.03 -0.24 0.28 0.07 -0.23 3 6 -0.02 0.31 0.02 0.02 0.05 -0.01 -0.01 -0.01 0.00 4 1 -0.05 0.30 0.09 0.39 0.11 -0.24 0.20 0.03 -0.13 5 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 6 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 0.28 -0.07 -0.23 7 6 -0.02 -0.31 0.02 0.02 -0.05 -0.01 -0.01 0.01 0.00 8 1 -0.05 -0.30 0.09 0.39 -0.11 -0.24 0.20 -0.03 -0.13 9 6 0.05 -0.05 0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 10 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 11 1 0.09 0.04 -0.04 0.00 0.02 -0.01 0.03 -0.04 -0.08 12 6 0.05 0.05 0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 13 1 0.09 -0.04 -0.04 0.00 -0.02 -0.01 0.03 0.04 -0.08 14 1 0.14 -0.12 0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 15 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.35 0.00 16 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.12 0.00 0.12 17 1 0.02 0.00 0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 18 1 0.01 0.00 0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 19 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 -0.35 0.00 20 6 0.05 -0.02 -0.08 0.01 0.02 0.03 -0.09 0.02 -0.08 21 1 0.21 0.00 -0.15 -0.27 -0.06 0.20 0.13 -0.22 0.04 22 6 0.05 0.02 -0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.08 23 1 0.20 0.00 -0.15 -0.27 0.06 0.20 0.13 0.22 0.04 16 17 18 A A A Frequencies -- 779.3122 811.9161 832.3544 Red. masses -- 1.2026 1.8209 1.4498 Frc consts -- 0.4303 0.7072 0.5918 IR Inten -- 9.2640 0.0097 19.5199 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.09 0.04 -0.02 0.06 0.01 0.00 2 1 -0.22 -0.09 0.22 -0.13 0.00 0.16 -0.14 -0.04 0.18 3 6 0.02 0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 4 1 -0.07 0.03 0.08 -0.47 -0.14 0.25 -0.18 -0.05 0.11 5 6 0.03 0.00 -0.03 -0.09 0.04 0.02 -0.06 0.01 0.00 6 1 -0.22 0.09 0.22 0.13 0.00 -0.16 0.14 -0.04 -0.18 7 6 0.02 -0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 8 1 -0.07 -0.03 0.08 0.47 -0.14 -0.25 0.18 -0.05 -0.11 9 6 0.03 -0.03 -0.02 -0.03 0.02 0.02 -0.02 0.01 0.06 10 1 -0.16 -0.12 -0.15 0.06 0.03 0.10 0.07 -0.02 0.16 11 1 -0.07 0.09 0.16 0.00 0.04 -0.10 0.03 -0.01 -0.06 12 6 0.03 0.03 -0.02 0.03 0.02 -0.02 0.02 0.01 -0.06 13 1 -0.07 -0.09 0.16 0.00 0.04 0.10 -0.03 -0.01 0.06 14 1 -0.16 0.12 -0.15 -0.06 0.03 -0.10 -0.07 -0.01 -0.16 15 8 -0.01 0.04 0.00 -0.04 0.05 -0.03 -0.01 -0.01 -0.01 16 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.02 0.00 17 1 0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.06 0.00 18 1 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.08 0.00 19 8 -0.01 -0.04 0.00 0.04 0.05 0.03 0.01 -0.01 0.01 20 6 0.01 0.02 -0.01 -0.08 -0.08 -0.02 0.08 0.05 0.04 21 1 -0.36 -0.21 0.31 0.19 0.06 -0.23 -0.36 -0.21 0.41 22 6 0.01 -0.02 -0.01 0.08 -0.08 0.02 -0.08 0.05 -0.04 23 1 -0.36 0.21 0.32 -0.19 0.06 0.23 0.36 -0.21 -0.41 19 20 21 A A A Frequencies -- 837.2346 851.7639 874.7534 Red. masses -- 2.0577 1.5300 3.3622 Frc consts -- 0.8498 0.6540 1.5158 IR Inten -- 0.0190 0.2195 18.2324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.04 0.01 -0.01 -0.04 -0.04 -0.02 0.03 2 1 0.00 0.02 -0.11 -0.27 0.01 0.14 0.14 -0.01 -0.11 3 6 -0.03 -0.07 -0.04 0.02 -0.06 -0.06 0.00 0.04 0.01 4 1 -0.02 -0.06 -0.21 0.13 -0.04 -0.20 0.23 0.07 -0.10 5 6 -0.05 0.01 -0.04 0.01 0.01 -0.04 0.04 -0.02 -0.03 6 1 0.00 -0.02 -0.11 -0.27 -0.01 0.14 -0.14 -0.01 0.11 7 6 -0.03 0.07 -0.04 0.02 0.06 -0.06 0.00 0.04 -0.01 8 1 -0.02 0.06 -0.21 0.13 0.04 -0.20 -0.23 0.07 0.10 9 6 0.11 0.13 0.09 -0.04 0.07 0.09 0.02 -0.01 0.01 10 1 -0.22 -0.18 -0.07 0.21 0.31 0.21 -0.01 -0.03 -0.01 11 1 -0.09 0.41 0.35 0.13 -0.15 -0.15 0.01 -0.04 0.06 12 6 0.11 -0.13 0.09 -0.04 -0.07 0.09 -0.02 -0.01 -0.01 13 1 -0.09 -0.41 0.35 0.13 0.15 -0.15 -0.01 -0.04 -0.06 14 1 -0.22 0.18 -0.07 0.21 -0.31 0.21 0.01 -0.03 0.01 15 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 0.11 -0.11 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.13 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 18 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.16 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 0.11 0.11 20 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.18 -0.08 21 1 0.06 0.05 -0.06 -0.19 -0.12 0.17 -0.34 -0.38 0.18 22 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 -0.18 0.08 23 1 0.06 -0.05 -0.06 -0.19 0.12 0.17 0.34 -0.38 -0.18 22 23 24 A A A Frequencies -- 921.8772 946.4517 959.9852 Red. masses -- 2.2158 3.2338 1.2930 Frc consts -- 1.1095 1.7067 0.7021 IR Inten -- 0.4050 51.3216 1.5200 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.04 0.01 0.01 -0.03 0.03 -0.03 -0.04 2 1 0.21 -0.24 0.07 -0.20 0.04 0.10 -0.24 -0.10 0.20 3 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.04 -0.01 0.06 4 1 -0.05 0.11 0.25 0.04 -0.03 -0.07 0.50 0.07 -0.16 5 6 -0.04 -0.04 -0.04 -0.01 0.01 0.03 0.03 0.03 -0.04 6 1 -0.21 -0.24 -0.07 0.20 0.04 -0.09 -0.25 0.10 0.20 7 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.04 0.01 0.06 8 1 0.05 0.11 -0.25 -0.04 -0.03 0.07 0.50 -0.07 -0.16 9 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 10 1 0.05 -0.20 0.21 0.00 0.06 -0.05 -0.01 -0.15 0.02 11 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 12 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 13 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 14 1 -0.05 -0.20 -0.21 0.00 0.06 0.05 -0.01 0.15 0.02 15 8 0.01 -0.03 0.01 -0.02 -0.17 -0.03 -0.01 0.02 -0.01 16 6 0.00 0.05 0.00 0.00 0.33 0.00 -0.01 0.00 -0.01 17 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 18 1 0.00 0.12 0.00 0.00 0.48 0.00 0.00 0.00 0.00 19 8 -0.01 -0.03 -0.01 0.02 -0.17 0.03 -0.01 -0.02 -0.01 20 6 -0.03 0.00 -0.01 -0.04 0.02 -0.03 0.00 0.03 0.03 21 1 0.01 0.10 -0.11 -0.40 0.21 -0.07 0.12 0.20 -0.15 22 6 0.03 0.00 0.01 0.04 0.02 0.03 0.00 -0.03 0.03 23 1 -0.01 0.10 0.11 0.40 0.21 0.07 0.12 -0.20 -0.15 25 26 27 A A A Frequencies -- 961.9259 1005.3644 1010.8870 Red. masses -- 1.7947 5.3329 1.7146 Frc consts -- 0.9784 3.1759 1.0323 IR Inten -- 10.6075 19.2146 7.5933 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 1 -0.52 -0.13 0.33 -0.09 -0.01 0.03 0.16 0.03 -0.28 3 6 -0.01 0.10 0.01 -0.02 -0.03 0.04 0.05 0.09 -0.04 4 1 0.11 0.11 0.02 0.24 0.00 -0.02 -0.48 0.00 0.33 5 6 -0.03 -0.04 0.12 0.00 0.01 -0.03 0.08 -0.06 0.05 6 1 0.52 -0.13 -0.33 -0.09 0.01 0.03 -0.16 0.03 0.28 7 6 0.01 0.10 -0.01 -0.02 0.03 0.04 -0.05 0.09 0.04 8 1 -0.11 0.11 -0.02 0.24 0.00 -0.02 0.48 0.00 -0.33 9 6 0.02 -0.04 -0.07 0.01 -0.02 0.00 -0.02 -0.03 -0.08 10 1 -0.06 -0.07 -0.13 -0.04 -0.12 0.00 -0.02 -0.05 -0.06 11 1 -0.02 -0.06 0.09 -0.02 0.04 0.00 -0.04 -0.01 -0.05 12 6 -0.02 -0.04 0.07 0.01 0.02 0.00 0.02 -0.03 0.08 13 1 0.02 -0.06 -0.09 -0.02 -0.04 0.00 0.04 -0.01 0.05 14 1 0.06 -0.07 0.13 -0.04 0.12 0.00 0.01 -0.05 0.06 15 8 0.00 0.02 0.00 0.05 -0.16 0.02 -0.01 -0.01 0.00 16 6 0.00 -0.03 0.00 0.27 0.00 0.27 0.00 0.02 0.00 17 1 0.00 -0.03 0.00 0.26 0.00 0.26 0.00 0.00 0.00 18 1 0.00 -0.05 0.00 0.27 0.00 0.26 0.00 0.02 0.00 19 8 0.00 0.02 0.00 0.05 0.16 0.02 0.01 -0.01 0.00 20 6 0.01 -0.01 -0.01 -0.21 -0.06 -0.18 0.02 0.02 -0.01 21 1 0.06 -0.04 0.00 -0.15 -0.25 -0.08 -0.08 -0.01 0.05 22 6 -0.01 -0.01 0.01 -0.21 0.06 -0.18 -0.02 0.02 0.01 23 1 -0.06 -0.04 0.00 -0.15 0.25 -0.08 0.08 -0.01 -0.05 28 29 30 A A A Frequencies -- 1019.5502 1046.9837 1067.8777 Red. masses -- 2.7414 2.0065 2.0183 Frc consts -- 1.6789 1.2959 1.3560 IR Inten -- 5.2836 5.5831 94.0245 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.10 0.06 0.03 0.02 0.06 -0.01 -0.03 0.00 2 1 -0.03 0.06 0.21 0.01 0.01 0.08 0.06 -0.08 -0.02 3 6 -0.05 0.13 0.03 0.07 -0.04 -0.05 0.03 0.00 -0.04 4 1 -0.14 0.16 -0.32 -0.13 -0.07 0.06 -0.14 -0.03 0.08 5 6 0.11 -0.10 0.06 -0.03 0.02 -0.06 -0.01 0.03 0.00 6 1 -0.03 -0.06 0.21 -0.01 0.01 -0.08 0.05 0.08 -0.02 7 6 -0.05 -0.13 0.03 -0.07 -0.04 0.05 0.03 0.00 -0.04 8 1 -0.14 -0.16 -0.32 0.13 -0.07 -0.06 -0.14 0.03 0.08 9 6 -0.03 0.15 -0.06 0.17 0.02 -0.01 0.01 -0.02 0.02 10 1 -0.04 0.17 -0.07 -0.26 -0.05 -0.37 0.00 0.12 -0.05 11 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 0.03 -0.10 0.07 12 6 -0.03 -0.15 -0.06 -0.17 0.02 0.01 0.01 0.02 0.02 13 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 0.03 0.10 0.07 14 1 -0.04 -0.17 -0.07 0.26 -0.05 0.37 0.00 -0.12 -0.05 15 8 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.07 0.00 -0.06 16 6 0.04 0.00 0.03 0.00 0.01 0.00 0.12 0.00 0.13 17 1 0.02 0.00 0.03 0.00 -0.05 0.00 0.09 0.00 0.11 18 1 0.04 0.00 0.04 0.00 -0.02 0.00 0.12 0.00 0.11 19 8 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.07 0.00 -0.06 20 6 -0.01 0.03 0.00 0.03 0.01 0.03 0.04 0.11 0.03 21 1 0.00 0.13 -0.09 0.05 0.00 0.03 -0.29 0.50 -0.16 22 6 -0.01 -0.03 0.00 -0.03 0.01 -0.03 0.04 -0.11 0.03 23 1 0.00 -0.13 -0.09 -0.05 0.00 -0.03 -0.29 -0.50 -0.16 31 32 33 A A A Frequencies -- 1092.6469 1107.5037 1152.1283 Red. masses -- 3.2119 1.6988 1.4847 Frc consts -- 2.2593 1.2276 1.1612 IR Inten -- 0.6371 0.6553 6.7050 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 1 -0.01 0.01 0.02 -0.14 0.46 -0.10 -0.01 0.02 -0.01 3 6 0.02 -0.01 -0.02 -0.04 0.01 -0.06 0.00 0.00 0.00 4 1 -0.04 -0.02 0.01 -0.11 0.03 -0.31 0.02 0.00 0.02 5 6 -0.02 0.01 -0.01 0.04 -0.10 0.03 0.00 0.00 0.00 6 1 0.01 0.01 -0.02 -0.14 -0.46 -0.10 -0.01 -0.02 -0.01 7 6 -0.02 -0.01 0.02 -0.04 -0.01 -0.06 0.00 0.00 0.00 8 1 0.04 -0.02 -0.01 -0.11 -0.03 -0.31 0.02 0.00 0.02 9 6 0.03 0.00 -0.01 0.02 -0.11 0.05 0.00 0.00 0.00 10 1 -0.04 -0.01 -0.07 0.03 -0.25 0.12 0.01 -0.03 0.02 11 1 -0.01 0.04 0.08 0.01 -0.15 0.11 -0.01 0.03 -0.02 12 6 -0.03 0.00 0.01 0.02 0.11 0.05 0.00 0.00 0.00 13 1 0.01 0.04 -0.08 0.01 0.15 0.11 -0.01 -0.03 -0.02 14 1 0.04 -0.01 0.07 0.03 0.25 0.12 0.01 0.03 0.02 15 8 0.10 0.04 0.10 -0.01 0.00 0.00 0.02 -0.01 -0.05 16 6 0.00 -0.12 0.00 0.01 0.00 0.01 -0.12 0.00 0.14 17 1 0.00 0.20 0.00 0.01 0.00 0.01 0.61 0.00 0.28 18 1 0.00 0.17 0.00 0.01 0.00 0.01 -0.27 0.00 -0.65 19 8 -0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 0.01 -0.05 20 6 -0.13 0.00 -0.21 0.01 0.01 0.00 0.02 -0.01 0.01 21 1 -0.58 -0.11 0.04 -0.03 0.03 0.00 0.02 -0.01 0.01 22 6 0.13 0.00 0.21 0.01 -0.01 0.00 0.02 0.01 0.01 23 1 0.58 -0.11 -0.04 -0.03 -0.03 0.00 0.02 0.01 0.01 34 35 36 A A A Frequencies -- 1178.5393 1179.0343 1201.7984 Red. masses -- 1.1273 1.1699 1.0530 Frc consts -- 0.9225 0.9582 0.8960 IR Inten -- 41.2198 0.0019 0.0253 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 0.00 0.00 2 1 -0.17 0.38 -0.15 -0.16 0.36 -0.15 0.00 0.01 0.00 3 6 0.02 0.00 0.01 0.04 -0.04 0.05 0.00 0.00 0.00 4 1 0.18 -0.02 0.37 0.29 -0.05 0.46 0.01 0.00 0.01 5 6 -0.01 -0.02 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 6 1 -0.17 -0.38 -0.15 0.16 0.36 0.14 0.00 0.01 0.00 7 6 0.02 0.00 0.01 -0.04 -0.04 -0.05 0.00 0.00 0.00 8 1 0.18 0.02 0.37 -0.29 -0.05 -0.46 -0.01 0.00 -0.02 9 6 -0.01 0.02 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 10 1 0.02 -0.03 0.05 0.01 -0.11 0.05 0.00 -0.01 0.00 11 1 -0.06 0.29 -0.19 0.01 -0.06 0.04 0.00 0.01 0.00 12 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.06 -0.29 -0.19 -0.01 -0.06 -0.04 0.00 0.01 0.00 14 1 0.02 0.03 0.05 -0.01 -0.11 -0.05 0.00 -0.01 0.00 15 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.02 16 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.00 17 1 -0.05 0.00 -0.01 0.00 -0.02 0.00 0.00 0.71 0.00 18 1 0.04 0.00 0.05 0.00 0.02 0.00 0.00 -0.70 0.00 19 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.02 20 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 21 1 -0.01 -0.02 0.04 0.00 0.00 0.01 -0.01 0.03 -0.02 22 6 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 23 1 -0.01 0.02 0.04 0.00 0.00 0.00 0.02 0.03 0.02 37 38 39 A A A Frequencies -- 1201.9700 1228.2966 1289.4797 Red. masses -- 1.7792 1.2338 1.0925 Frc consts -- 1.5145 1.0967 1.0703 IR Inten -- 201.3178 36.8918 3.1104 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 2 1 -0.10 0.23 -0.09 -0.05 0.13 -0.04 -0.02 0.02 0.00 3 6 -0.02 0.01 0.00 -0.04 0.01 0.02 0.02 0.00 -0.01 4 1 0.10 0.01 0.16 0.10 0.02 0.01 0.01 -0.01 0.05 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 6 1 -0.10 -0.23 -0.09 -0.05 -0.13 -0.04 0.02 0.02 0.00 7 6 -0.02 -0.01 0.00 -0.04 -0.01 0.02 -0.02 0.00 0.01 8 1 0.10 -0.01 0.16 0.10 -0.02 0.01 -0.01 0.00 -0.05 9 6 0.02 0.00 0.01 0.04 0.00 0.00 -0.05 -0.01 0.03 10 1 -0.08 0.31 -0.24 -0.10 0.39 -0.32 -0.04 0.51 -0.21 11 1 0.03 -0.05 0.05 0.06 -0.21 0.20 0.07 -0.40 0.13 12 6 0.02 0.00 0.01 0.04 0.00 0.00 0.05 -0.01 -0.02 13 1 0.03 0.05 0.05 0.06 0.21 0.20 -0.07 -0.40 -0.14 14 1 -0.08 -0.31 -0.24 -0.10 -0.39 -0.32 0.04 0.51 0.21 15 8 0.09 0.02 0.08 -0.04 -0.01 -0.04 0.00 0.00 0.00 16 6 -0.09 0.00 -0.06 0.03 0.00 0.03 0.00 0.00 0.00 17 1 0.03 0.00 -0.02 0.02 0.00 0.02 0.00 0.02 0.00 18 1 -0.08 0.00 -0.09 0.03 0.00 0.03 0.00 -0.01 0.00 19 8 0.09 -0.02 0.08 -0.04 0.01 -0.04 0.00 0.00 0.00 20 6 -0.06 0.05 -0.05 0.01 -0.02 0.03 0.00 0.00 -0.01 21 1 -0.28 0.29 -0.17 0.24 -0.18 0.09 0.02 -0.03 0.01 22 6 -0.06 -0.05 -0.05 0.01 0.02 0.03 0.00 0.00 0.01 23 1 -0.28 -0.29 -0.17 0.24 0.18 0.09 -0.02 -0.03 -0.01 40 41 42 A A A Frequencies -- 1302.8981 1310.9615 1360.9052 Red. masses -- 1.2653 1.9383 1.3196 Frc consts -- 1.2656 1.9626 1.4399 IR Inten -- 0.0063 5.1667 0.8515 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 0.03 -0.02 2 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 0.10 -0.23 0.08 3 6 0.00 0.00 0.00 0.04 0.02 0.10 -0.02 0.01 -0.03 4 1 0.00 0.00 0.00 -0.02 0.02 0.03 0.16 0.01 0.27 5 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 0.02 0.03 0.02 6 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 -0.10 -0.23 -0.08 7 6 0.00 0.00 0.00 0.04 -0.02 0.10 0.02 0.01 0.03 8 1 0.00 0.00 0.00 -0.02 -0.02 0.03 -0.16 0.01 -0.27 9 6 0.00 0.00 0.00 -0.01 0.12 -0.08 0.02 -0.08 0.07 10 1 -0.01 0.03 -0.02 0.07 -0.22 0.17 -0.08 0.24 -0.18 11 1 0.01 -0.02 0.00 0.09 -0.42 0.34 -0.06 0.37 -0.28 12 6 0.00 0.00 0.00 -0.01 -0.12 -0.08 -0.02 -0.08 -0.07 13 1 -0.01 -0.02 0.00 0.09 0.42 0.34 0.06 0.37 0.28 14 1 0.01 0.03 0.02 0.08 0.22 0.17 0.08 0.24 0.18 15 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 0.02 0.00 18 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 0.03 0.00 19 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.06 -0.06 0.05 0.02 -0.02 -0.01 0.00 0.00 0.00 21 1 -0.38 0.47 -0.23 -0.15 0.08 -0.04 0.00 0.00 0.00 22 6 -0.06 -0.06 -0.05 0.02 0.02 -0.01 0.00 0.00 0.00 23 1 0.38 0.47 0.23 -0.15 -0.08 -0.04 0.00 0.00 0.01 43 44 45 A A A Frequencies -- 1394.7301 1447.7593 1456.6691 Red. masses -- 1.5802 2.5164 1.3340 Frc consts -- 1.8111 3.1075 1.6677 IR Inten -- 2.6610 75.9070 3.7977 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.04 -0.06 0.03 0.00 0.00 0.00 2 1 -0.21 0.39 -0.16 -0.03 0.05 0.01 0.00 0.01 -0.01 3 6 0.04 0.04 0.09 -0.03 0.05 -0.09 0.00 0.00 0.00 4 1 -0.21 0.05 -0.30 0.07 0.03 0.31 -0.01 0.00 0.00 5 6 -0.01 -0.06 0.00 0.04 0.06 0.03 0.00 0.00 0.00 6 1 0.20 0.39 0.16 -0.03 -0.05 0.01 0.00 0.01 0.01 7 6 -0.04 0.04 -0.09 -0.03 -0.05 -0.09 0.00 0.00 0.00 8 1 0.21 0.05 0.30 0.07 -0.03 0.31 0.01 0.00 0.00 9 6 0.03 -0.04 0.09 0.00 0.07 0.00 0.00 -0.01 0.00 10 1 -0.07 0.14 -0.10 0.02 -0.24 0.17 0.02 0.02 0.01 11 1 0.00 0.22 -0.16 0.07 -0.20 0.11 -0.02 0.05 0.00 12 6 -0.03 -0.04 -0.09 0.00 -0.07 0.00 0.00 -0.01 0.00 13 1 0.00 0.22 0.16 0.07 0.20 0.11 0.02 0.05 0.00 14 1 0.07 0.14 0.10 0.02 0.24 0.17 -0.02 0.02 -0.01 15 8 0.00 0.00 0.00 0.02 -0.03 0.00 0.04 -0.02 0.03 16 6 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 0.12 0.00 17 1 0.00 0.04 0.00 0.02 0.00 0.00 0.00 -0.70 0.00 18 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 -0.64 0.00 19 8 0.00 0.00 0.00 0.02 0.03 0.00 -0.04 -0.02 -0.03 20 6 0.00 0.00 0.00 -0.06 0.20 -0.01 -0.04 0.03 -0.03 21 1 0.01 0.00 -0.01 0.37 -0.15 0.16 0.10 -0.14 0.05 22 6 0.00 0.00 0.00 -0.06 -0.20 -0.01 0.04 0.03 0.03 23 1 -0.01 0.00 0.01 0.37 0.15 0.16 -0.10 -0.14 -0.05 46 47 48 A A A Frequencies -- 1475.1570 1503.9053 1524.8268 Red. masses -- 1.9646 1.0957 1.1683 Frc consts -- 2.5189 1.4602 1.6004 IR Inten -- 21.4446 1.2711 5.8945 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.03 0.02 -0.01 0.01 -0.01 0.02 -0.01 2 1 0.20 -0.24 0.18 -0.01 0.06 -0.01 0.01 -0.01 0.01 3 6 -0.09 0.00 -0.11 -0.01 0.01 0.00 0.01 -0.01 0.01 4 1 0.31 0.00 0.40 0.01 0.01 0.02 -0.01 -0.01 -0.04 5 6 0.02 -0.12 0.03 -0.02 -0.01 -0.01 -0.01 -0.02 -0.01 6 1 0.20 0.24 0.18 0.01 0.06 0.01 0.01 0.01 0.01 7 6 -0.09 0.00 -0.11 0.01 0.01 0.00 0.01 0.01 0.01 8 1 0.31 0.00 0.40 -0.01 0.01 -0.02 -0.01 0.01 -0.04 9 6 0.01 0.02 0.01 -0.01 -0.04 -0.03 -0.01 -0.04 -0.05 10 1 0.07 -0.02 0.10 0.36 0.25 0.20 0.36 0.25 0.20 11 1 0.00 -0.07 0.18 -0.23 0.26 0.37 -0.23 0.25 0.36 12 6 0.01 -0.02 0.01 0.01 -0.04 0.03 -0.01 0.04 -0.05 13 1 0.00 0.07 0.18 0.23 0.26 -0.37 -0.23 -0.25 0.36 14 1 0.07 0.02 0.10 -0.36 0.25 -0.21 0.36 -0.25 0.20 15 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 17 1 -0.02 0.00 0.00 0.00 0.03 0.00 -0.08 0.00 -0.02 18 1 0.01 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 -0.08 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 6 0.02 -0.09 0.00 0.00 0.00 0.00 -0.01 0.04 -0.01 21 1 -0.13 0.05 -0.07 -0.01 0.01 0.00 0.05 -0.02 0.03 22 6 0.02 0.09 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.01 23 1 -0.13 -0.05 -0.07 0.01 0.01 0.00 0.05 0.02 0.03 49 50 51 A A A Frequencies -- 1554.5407 1568.2311 1595.2849 Red. masses -- 4.1179 1.0961 3.7621 Frc consts -- 5.8631 1.5883 5.6410 IR Inten -- 9.2042 6.3278 1.9258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.28 -0.07 0.00 0.00 0.00 0.16 -0.12 0.16 2 1 0.19 -0.26 0.12 0.00 -0.01 0.00 -0.09 0.45 -0.04 3 6 0.07 -0.10 0.07 0.00 0.00 0.00 -0.15 0.09 -0.17 4 1 0.07 -0.11 0.01 0.00 0.00 0.00 0.14 0.11 0.25 5 6 -0.09 -0.28 -0.07 0.00 0.00 0.00 -0.16 -0.12 -0.16 6 1 0.19 0.26 0.12 0.00 0.01 0.00 0.09 0.45 0.04 7 6 0.07 0.10 0.07 0.00 0.00 0.00 0.15 0.09 0.17 8 1 0.07 0.11 0.01 0.00 0.00 0.00 -0.14 0.11 -0.25 9 6 0.00 -0.03 0.02 0.00 -0.01 0.00 -0.02 0.00 -0.03 10 1 -0.20 -0.02 -0.18 0.04 0.03 0.03 -0.10 -0.06 -0.08 11 1 0.09 0.00 -0.30 -0.03 0.04 0.03 0.04 -0.01 -0.21 12 6 0.00 0.03 0.02 0.00 0.01 0.00 0.02 0.00 0.03 13 1 0.09 0.00 -0.30 -0.03 -0.04 0.03 -0.04 -0.01 0.21 14 1 -0.20 0.02 -0.18 0.04 -0.03 0.03 0.10 -0.06 0.08 15 8 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 16 6 -0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 17 1 -0.01 0.00 -0.01 0.70 0.00 0.12 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.09 0.00 0.68 0.00 0.00 0.00 19 8 0.01 0.02 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 20 6 -0.01 0.17 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 21 1 0.13 -0.07 0.18 0.00 0.00 0.01 0.02 0.00 -0.01 22 6 -0.01 -0.17 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 23 1 0.13 0.07 0.18 0.00 0.00 0.01 -0.02 0.00 0.01 52 53 54 A A A Frequencies -- 3005.3151 3017.0500 3035.0008 Red. masses -- 1.0556 1.0723 1.0685 Frc consts -- 5.6171 5.7510 5.7988 IR Inten -- 111.3043 20.9259 71.2498 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 5 6 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 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.03 -0.02 -0.04 -0.02 0.03 0.04 10 1 0.01 0.00 -0.01 -0.46 0.22 0.47 0.45 -0.21 -0.45 11 1 -0.03 -0.01 -0.01 0.15 0.05 0.03 -0.21 -0.08 -0.05 12 6 0.00 0.00 0.00 -0.03 -0.02 0.04 -0.02 -0.03 0.04 13 1 -0.03 0.01 -0.01 -0.15 0.05 -0.03 -0.21 0.08 -0.05 14 1 0.01 0.00 -0.01 0.46 0.22 -0.47 0.44 0.21 -0.45 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.19 0.00 0.82 0.00 0.00 0.00 0.01 0.00 -0.05 18 1 0.52 0.00 -0.11 0.00 0.00 0.00 0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3047.4356 3067.1753 3085.0617 Red. masses -- 1.1146 1.0917 1.0949 Frc consts -- 6.0986 6.0510 6.1397 IR Inten -- 78.4778 6.6664 35.0998 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 5 6 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 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 9 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.01 0.00 10 1 -0.01 0.00 0.01 0.08 -0.05 -0.10 0.14 -0.08 -0.16 11 1 0.04 0.02 0.01 0.62 0.24 0.18 0.60 0.24 0.18 12 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.01 0.00 13 1 0.04 -0.02 0.01 -0.62 0.24 -0.18 0.60 -0.24 0.18 14 1 -0.01 0.00 0.01 -0.08 -0.05 0.10 0.14 0.08 -0.16 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 0.09 0.00 -0.51 0.00 0.00 0.00 -0.01 0.00 0.06 18 1 0.83 0.00 -0.15 0.00 0.00 0.00 -0.03 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 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 58 59 60 A A A Frequencies -- 3152.0604 3157.4435 3170.3741 Red. masses -- 1.0841 1.0874 1.0924 Frc consts -- 6.3460 6.3874 6.4690 IR Inten -- 5.3652 4.7006 44.0647 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 1 -0.24 -0.24 -0.34 -0.15 -0.15 -0.21 0.26 0.25 0.37 3 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 4 1 -0.05 0.51 0.05 -0.07 0.63 0.06 -0.05 0.47 0.04 5 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.03 6 1 0.24 -0.24 0.34 -0.15 0.15 -0.21 -0.26 0.25 -0.37 7 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 8 1 0.05 0.51 -0.05 -0.07 -0.63 0.06 0.05 0.47 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 11 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 14 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 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 -- 3184.5177 3285.0769 3302.0337 Red. masses -- 1.0976 1.0898 1.1014 Frc consts -- 6.5585 6.9291 7.0754 IR Inten -- 28.1393 0.0122 1.4074 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 1 0.32 0.32 0.45 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 1 -0.03 0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 0.02 0.04 0.05 21 1 0.00 0.00 0.00 0.18 0.43 0.53 -0.18 -0.43 -0.53 22 6 0.00 0.00 0.00 0.02 -0.04 0.05 0.02 -0.04 0.05 23 1 0.00 0.00 0.00 -0.18 0.43 -0.53 -0.18 0.43 -0.53 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 -- 944.102141778.521481899.11317 X 0.99987 0.00000 0.01616 Y 0.00000 1.00000 0.00004 Z -0.01616 -0.00004 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) 0.09174 0.04870 0.04561 Rotational constants (GHZ): 1.91160 1.01474 0.95031 1 imaginary frequencies ignored. Zero-point vibrational energy 507722.3 (Joules/Mol) 121.34854 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.14 177.54 195.20 251.16 291.83 (Kelvin) 352.65 402.20 533.22 730.93 776.23 853.89 856.28 1018.32 1072.39 1121.26 1168.16 1197.57 1204.59 1225.50 1258.57 1326.37 1361.73 1381.20 1384.00 1446.49 1454.44 1466.90 1506.37 1536.44 1572.07 1593.45 1657.65 1695.65 1696.37 1729.12 1729.36 1767.24 1855.27 1874.58 1886.18 1958.04 2006.70 2083.00 2095.82 2122.42 2163.78 2193.88 2236.63 2256.33 2295.26 4323.97 4340.86 4366.68 4384.57 4412.98 4438.71 4535.11 4542.85 4561.46 4581.80 4726.49 4750.88 Zero-point correction= 0.193381 (Hartree/Particle) Thermal correction to Energy= 0.202701 Thermal correction to Enthalpy= 0.203645 Thermal correction to Gibbs Free Energy= 0.158973 Sum of electronic and zero-point Energies= -500.313184 Sum of electronic and thermal Energies= -500.303864 Sum of electronic and thermal Enthalpies= -500.302920 Sum of electronic and thermal Free Energies= -500.347592 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.197 36.700 94.020 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.546 Vibrational 125.419 30.739 23.507 Vibration 1 0.604 1.949 3.464 Vibration 2 0.610 1.930 3.046 Vibration 3 0.613 1.918 2.864 Vibration 4 0.627 1.874 2.386 Vibration 5 0.639 1.836 2.107 Vibration 6 0.660 1.771 1.766 Vibration 7 0.680 1.711 1.536 Vibration 8 0.743 1.533 1.077 Vibration 9 0.863 1.232 0.638 Vibration 10 0.895 1.163 0.566 Vibration 11 0.951 1.046 0.461 Vibration 12 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.754479D-73 -73.122353 -168.370439 Total V=0 0.670873D+16 15.826640 36.442185 Vib (Bot) 0.160106D-86 -86.795593 -199.854238 Vib (Bot) 1 0.206303D+01 0.314506 0.724178 Vib (Bot) 2 0.165477D+01 0.218737 0.503662 Vib (Bot) 3 0.150049D+01 0.176232 0.405789 Vib (Bot) 4 0.115270D+01 0.061718 0.142111 Vib (Bot) 5 0.981977D+00 -0.007899 -0.018187 Vib (Bot) 6 0.798113D+00 -0.097936 -0.225505 Vib (Bot) 7 0.687929D+00 -0.162456 -0.374070 Vib (Bot) 8 0.491048D+00 -0.308876 -0.711214 Vib (Bot) 9 0.321202D+00 -0.493222 -1.135686 Vib (Bot) 10 0.293802D+00 -0.531946 -1.224850 Vib (Bot) 11 0.253284D+00 -0.596393 -1.373245 Vib (Bot) 12 0.252147D+00 -0.598346 -1.377743 Vib (V=0) 0.142364D+03 2.153400 4.958386 Vib (V=0) 1 0.262276D+01 0.418759 0.964227 Vib (V=0) 2 0.222866D+01 0.348044 0.801400 Vib (V=0) 3 0.208160D+01 0.318397 0.733137 Vib (V=0) 4 0.175647D+01 0.244642 0.563308 Vib (V=0) 5 0.160194D+01 0.204647 0.471217 Vib (V=0) 6 0.144180D+01 0.158904 0.365891 Vib (V=0) 7 0.135044D+01 0.130475 0.300430 Vib (V=0) 8 0.120081D+01 0.079473 0.182992 Vib (V=0) 9 0.109428D+01 0.039129 0.090098 Vib (V=0) 10 0.107993D+01 0.033396 0.076897 Vib (V=0) 11 0.106049D+01 0.025508 0.058734 Vib (V=0) 12 0.105998D+01 0.025298 0.058250 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.639235D+06 5.805661 13.368028 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006740 0.000001131 -0.000003512 2 1 0.000000607 0.000000452 -0.000000188 3 6 0.000007127 -0.000001140 0.000001534 4 1 -0.000002219 -0.000000238 -0.000001573 5 6 0.000006145 0.000002399 0.000007090 6 1 0.000000926 0.000000014 -0.000000870 7 6 -0.000005121 -0.000005852 -0.000002105 8 1 0.000002229 -0.000000445 -0.000002139 9 6 0.000000249 0.000001452 -0.000003092 10 1 -0.000002404 0.000000709 -0.000000550 11 1 0.000000488 0.000001277 0.000004934 12 6 -0.000000938 0.000000322 0.000005027 13 1 -0.000001177 -0.000001470 -0.000002411 14 1 0.000002081 -0.000000390 0.000001905 15 8 0.000002913 -0.000002536 -0.000002260 16 6 0.000003651 0.000002205 -0.000000482 17 1 0.000001183 0.000000856 -0.000002324 18 1 -0.000000469 0.000000935 -0.000000807 19 8 0.000000858 0.000004616 0.000004257 20 6 -0.000012992 -0.000003820 0.000000945 21 1 -0.000000187 -0.000001312 -0.000000965 22 6 0.000005403 0.000001934 -0.000003828 23 1 -0.000001614 -0.000001099 0.000001418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012992 RMS 0.000003204 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006706 RMS 0.000001266 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 --- -0.03205 0.00086 0.00113 0.00179 0.00432 Eigenvalues --- 0.00516 0.01271 0.01370 0.01440 0.01592 Eigenvalues --- 0.01683 0.01854 0.02075 0.02139 0.02219 Eigenvalues --- 0.02552 0.02656 0.03057 0.03247 0.03609 Eigenvalues --- 0.03929 0.04118 0.04558 0.04610 0.04894 Eigenvalues --- 0.05118 0.05191 0.05674 0.05846 0.06330 Eigenvalues --- 0.06772 0.07099 0.08787 0.09227 0.11151 Eigenvalues --- 0.11733 0.12331 0.12572 0.15395 0.16266 Eigenvalues --- 0.18243 0.18669 0.23210 0.24160 0.26765 Eigenvalues --- 0.27518 0.29607 0.29933 0.30741 0.32055 Eigenvalues --- 0.32434 0.32848 0.34467 0.35258 0.35280 Eigenvalues --- 0.35450 0.35519 0.36476 0.38066 0.38243 Eigenvalues --- 0.41086 0.41556 0.43793 Eigenvectors required to have negative eigenvalues: R6 R11 D97 D95 D76 1 -0.56525 -0.56515 0.16927 -0.16925 -0.14473 D89 D96 D92 R26 D5 1 0.14470 0.11799 -0.11795 0.11512 0.11066 Angle between quadratic step and forces= 74.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015307 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R2 2.62092 0.00000 0.00000 0.00000 0.00000 2.62092 R3 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R4 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R5 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R6 4.36823 0.00000 0.00000 0.00028 0.00028 4.36851 R7 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R8 2.62093 -0.00001 0.00000 -0.00002 -0.00002 2.62092 R9 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R10 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R11 4.36879 0.00000 0.00000 -0.00026 -0.00026 4.36853 R12 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R13 2.06894 0.00000 0.00000 0.00001 0.00001 2.06895 R14 2.94361 0.00000 0.00000 0.00001 0.00001 2.94362 R15 4.42957 0.00000 0.00000 0.00111 0.00111 4.43067 R16 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R17 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R18 4.43026 0.00000 0.00000 0.00041 0.00041 4.43067 R19 2.69253 0.00000 0.00000 0.00002 0.00002 2.69256 R20 2.63215 0.00000 0.00000 0.00001 0.00001 2.63216 R21 2.07685 0.00000 0.00000 -0.00001 -0.00001 2.07684 R22 2.07523 0.00000 0.00000 0.00001 0.00001 2.07524 R23 2.69256 0.00000 0.00000 -0.00001 -0.00001 2.69256 R24 2.63215 0.00000 0.00000 0.00001 0.00001 2.63216 R25 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R26 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R27 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 A1 2.09920 0.00000 0.00000 -0.00001 -0.00001 2.09919 A2 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A3 2.06723 0.00000 0.00000 0.00001 0.00001 2.06723 A4 2.08018 0.00000 0.00000 -0.00003 -0.00003 2.08015 A5 2.09800 0.00000 0.00000 0.00006 0.00006 2.09806 A6 1.72890 0.00000 0.00000 -0.00006 -0.00006 1.72884 A7 2.01690 0.00000 0.00000 0.00002 0.00002 2.01692 A8 1.73972 0.00000 0.00000 0.00005 0.00005 1.73977 A9 1.63587 0.00000 0.00000 -0.00011 -0.00011 1.63576 A10 2.09121 0.00000 0.00000 -0.00001 -0.00001 2.09121 A11 2.06725 0.00000 0.00000 -0.00001 -0.00001 2.06723 A12 2.09918 0.00000 0.00000 0.00001 0.00001 2.09919 A13 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 A14 2.09811 0.00000 0.00000 -0.00005 -0.00005 2.09806 A15 1.72881 0.00000 0.00000 0.00002 0.00002 1.72883 A16 2.01691 0.00000 0.00000 0.00001 0.00001 2.01693 A17 1.73989 0.00000 0.00000 -0.00012 -0.00012 1.73978 A18 1.63559 0.00000 0.00000 0.00016 0.00016 1.63575 A19 1.87881 0.00000 0.00000 -0.00006 -0.00006 1.87875 A20 1.91043 0.00000 0.00000 0.00006 0.00006 1.91049 A21 1.96739 0.00000 0.00000 0.00001 0.00001 1.96740 A22 1.84454 0.00000 0.00000 0.00001 0.00001 1.84455 A23 1.90773 0.00000 0.00000 -0.00001 -0.00001 1.90772 A24 1.94954 0.00000 0.00000 -0.00001 -0.00001 1.94953 A25 2.15506 0.00000 0.00000 -0.00013 -0.00013 2.15493 A26 1.96743 0.00000 0.00000 -0.00002 -0.00002 1.96740 A27 1.91054 0.00000 0.00000 -0.00005 -0.00005 1.91049 A28 1.87869 0.00000 0.00000 0.00006 0.00006 1.87875 A29 1.94951 0.00000 0.00000 0.00002 0.00002 1.94953 A30 1.90771 0.00000 0.00000 0.00001 0.00001 1.90772 A31 1.84456 0.00000 0.00000 -0.00001 -0.00001 1.84455 A32 2.15470 0.00000 0.00000 0.00023 0.00023 2.15493 A33 1.86595 0.00000 0.00000 0.00001 0.00001 1.86597 A34 1.91813 0.00000 0.00000 0.00000 0.00000 1.91812 A35 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A36 1.87362 0.00000 0.00000 0.00001 0.00001 1.87364 A37 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A38 1.91813 0.00000 0.00000 -0.00001 -0.00001 1.91812 A39 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A40 1.05859 0.00000 0.00000 -0.00019 -0.00019 1.05840 A41 1.82266 0.00000 0.00000 -0.00001 -0.00001 1.82265 A42 1.82290 0.00000 0.00000 -0.00025 -0.00025 1.82265 A43 1.86596 0.00000 0.00000 0.00000 0.00000 1.86597 A44 1.86388 0.00000 0.00000 0.00004 0.00004 1.86392 A45 1.54418 0.00000 0.00000 -0.00006 -0.00006 1.54412 A46 1.86450 0.00000 0.00000 -0.00003 -0.00003 1.86448 A47 1.99796 0.00000 0.00000 0.00001 0.00001 1.99797 A48 1.90214 0.00000 0.00000 -0.00001 -0.00001 1.90213 A49 2.21607 0.00000 0.00000 0.00003 0.00003 2.21611 A50 1.86396 0.00000 0.00000 -0.00003 -0.00003 1.86392 A51 1.86445 0.00000 0.00000 0.00002 0.00002 1.86447 A52 1.54413 0.00000 0.00000 -0.00001 -0.00001 1.54412 A53 1.90211 0.00000 0.00000 0.00002 0.00002 1.90214 A54 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A55 2.21613 0.00000 0.00000 -0.00002 -0.00002 2.21611 D1 -0.09629 0.00000 0.00000 0.00003 0.00003 -0.09627 D2 -2.78005 0.00000 0.00000 -0.00011 -0.00011 -2.78016 D3 1.76252 0.00000 0.00000 0.00004 0.00004 1.76256 D4 -2.99658 0.00000 0.00000 0.00007 0.00007 -2.99651 D5 0.60285 0.00000 0.00000 -0.00007 -0.00007 0.60278 D6 -1.13777 0.00000 0.00000 0.00008 0.00008 -1.13769 D7 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D8 -2.90139 0.00000 0.00000 0.00001 0.00001 -2.90138 D9 2.90147 0.00000 0.00000 -0.00009 -0.00009 2.90138 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 -0.57128 0.00000 0.00000 0.00030 0.00030 -0.57097 D12 -2.75245 0.00000 0.00000 0.00033 0.00033 -2.75212 D13 1.53386 0.00000 0.00000 0.00034 0.00034 1.53420 D14 3.01233 0.00000 0.00000 0.00018 0.00018 3.01251 D15 0.83115 0.00000 0.00000 0.00021 0.00021 0.83136 D16 -1.16572 0.00000 0.00000 0.00022 0.00022 -1.16550 D17 1.22185 0.00000 0.00000 0.00018 0.00018 1.22202 D18 -0.95933 0.00000 0.00000 0.00020 0.00020 -0.95912 D19 -2.95620 0.00000 0.00000 0.00021 0.00021 -2.95598 D20 3.01939 0.00000 0.00000 -0.00004 -0.00004 3.01935 D21 -1.25419 0.00000 0.00000 -0.00004 -0.00004 -1.25424 D22 0.98598 0.00000 0.00000 -0.00004 -0.00004 0.98594 D23 -1.13662 0.00000 0.00000 -0.00007 -0.00007 -1.13669 D24 0.87299 0.00000 0.00000 -0.00008 -0.00008 0.87291 D25 3.11316 0.00000 0.00000 -0.00007 -0.00007 3.11309 D26 0.90063 0.00000 0.00000 -0.00006 -0.00006 0.90057 D27 2.91024 0.00000 0.00000 -0.00007 -0.00007 2.91017 D28 -1.13277 0.00000 0.00000 -0.00006 -0.00006 -1.13283 D29 2.99652 0.00000 0.00000 -0.00001 -0.00001 2.99651 D30 -0.60270 0.00000 0.00000 -0.00007 -0.00007 -0.60277 D31 1.13756 0.00000 0.00000 0.00012 0.00012 1.13768 D32 0.09621 0.00000 0.00000 0.00006 0.00006 0.09626 D33 2.78017 0.00000 0.00000 -0.00001 -0.00001 2.78016 D34 -1.76275 0.00000 0.00000 0.00018 0.00018 -1.76257 D35 -1.53457 0.00000 0.00000 0.00035 0.00035 -1.53422 D36 2.75176 0.00000 0.00000 0.00035 0.00035 2.75211 D37 0.57066 0.00000 0.00000 0.00031 0.00031 0.57096 D38 1.16521 0.00000 0.00000 0.00029 0.00029 1.16549 D39 -0.83165 0.00000 0.00000 0.00028 0.00028 -0.83137 D40 -3.01275 0.00000 0.00000 0.00024 0.00024 -3.01251 D41 2.95574 0.00000 0.00000 0.00024 0.00024 2.95598 D42 0.95888 0.00000 0.00000 0.00024 0.00024 0.95912 D43 -1.22222 0.00000 0.00000 0.00020 0.00020 -1.22203 D44 -3.01926 0.00000 0.00000 -0.00009 -0.00009 -3.01934 D45 -0.98588 0.00000 0.00000 -0.00006 -0.00006 -0.98594 D46 1.25432 0.00000 0.00000 -0.00008 -0.00008 1.25424 D47 1.13676 0.00000 0.00000 -0.00006 -0.00006 1.13669 D48 -3.11305 0.00000 0.00000 -0.00004 -0.00004 -3.11309 D49 -0.87285 0.00000 0.00000 -0.00006 -0.00006 -0.87291 D50 -0.90047 0.00000 0.00000 -0.00009 -0.00009 -0.90057 D51 1.13291 0.00000 0.00000 -0.00007 -0.00007 1.13283 D52 -2.91008 0.00000 0.00000 -0.00009 -0.00009 -2.91017 D53 -1.77518 0.00000 0.00000 0.00043 0.00043 -1.77475 D54 2.48919 0.00000 0.00000 0.00047 0.00047 2.48966 D55 0.41624 0.00000 0.00000 0.00048 0.00048 0.41672 D56 0.00040 0.00000 0.00000 -0.00039 -0.00039 0.00001 D57 2.16017 0.00000 0.00000 -0.00045 -0.00045 2.15971 D58 -2.08804 0.00000 0.00000 -0.00045 -0.00045 -2.08850 D59 2.08898 0.00000 0.00000 -0.00047 -0.00047 2.08851 D60 -2.03444 0.00000 0.00000 -0.00053 -0.00053 -2.03497 D61 0.00054 0.00000 0.00000 -0.00053 -0.00053 0.00001 D62 -2.15923 0.00000 0.00000 -0.00047 -0.00047 -2.15970 D63 0.00054 0.00000 0.00000 -0.00054 -0.00054 0.00001 D64 2.03552 0.00000 0.00000 -0.00054 -0.00054 2.03498 D65 -0.45053 0.00000 0.00000 -0.00027 -0.00027 -0.45079 D66 1.27165 0.00000 0.00000 -0.00058 -0.00058 1.27107 D67 1.77458 0.00000 0.00000 0.00016 0.00016 1.77474 D68 -0.41694 0.00000 0.00000 0.00021 0.00021 -0.41673 D69 -2.48987 0.00000 0.00000 0.00019 0.00019 -2.48967 D70 0.45082 0.00000 0.00000 -0.00002 -0.00002 0.45080 D71 -1.27096 0.00000 0.00000 -0.00011 -0.00011 -1.27106 D72 1.92745 0.00000 0.00000 0.00021 0.00021 1.92765 D73 -2.24160 0.00000 0.00000 0.00020 0.00020 -2.24140 D74 -0.15816 0.00000 0.00000 0.00021 0.00021 -0.15795 D75 -1.90941 0.00000 0.00000 -0.00011 -0.00011 -1.90952 D76 2.69595 0.00000 0.00000 -0.00006 -0.00006 2.69588 D77 0.09881 0.00000 0.00000 -0.00012 -0.00012 0.09869 D78 -1.57759 0.00000 0.00000 0.00012 0.00012 -1.57747 D79 -0.48063 0.00000 0.00000 -0.00012 -0.00012 -0.48075 D80 2.59311 0.00000 0.00000 0.00013 0.00013 2.59323 D81 -2.59312 0.00000 0.00000 -0.00011 -0.00011 -2.59323 D82 0.48063 0.00000 0.00000 0.00013 0.00013 0.48076 D83 1.57758 0.00000 0.00000 -0.00011 -0.00011 1.57747 D84 0.15817 0.00000 0.00000 -0.00022 -0.00022 0.15795 D85 -1.92743 0.00000 0.00000 -0.00022 -0.00022 -1.92766 D86 2.24161 0.00000 0.00000 -0.00022 -0.00022 2.24140 D87 1.90935 0.00000 0.00000 0.00017 0.00017 1.90952 D88 -0.09884 0.00000 0.00000 0.00015 0.00015 -0.09869 D89 -2.69604 0.00000 0.00000 0.00015 0.00015 -2.69589 D90 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D91 2.00784 0.00000 0.00000 0.00002 0.00002 2.00785 D92 -1.76483 0.00000 0.00000 0.00003 0.00003 -1.76480 D93 -2.00785 0.00000 0.00000 -0.00001 -0.00001 -2.00786 D94 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D95 2.51053 0.00000 0.00000 0.00000 0.00000 2.51053 D96 1.76487 0.00000 0.00000 -0.00006 -0.00006 1.76481 D97 -2.51045 0.00000 0.00000 -0.00007 -0.00007 -2.51052 D98 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00001 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000836 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-5.967810D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0875 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3869 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4069 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0884 -DE/DX = 0.0 ! ! R5 R(3,12) 1.5149 -DE/DX = 0.0 ! ! R6 R(3,20) 2.3116 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0875 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3869 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0884 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5149 -DE/DX = 0.0 ! ! R11 R(7,22) 2.3119 -DE/DX = 0.0 ! ! R12 R(9,10) 1.098 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0948 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(11,17) 2.344 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0948 -DE/DX = 0.0 ! ! R17 R(12,14) 1.098 -DE/DX = 0.0 ! ! R18 R(13,17) 2.3444 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4248 -DE/DX = 0.0 ! ! R20 R(15,20) 1.3929 -DE/DX = 0.0 ! ! R21 R(16,17) 1.099 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0982 -DE/DX = 0.0 ! ! R23 R(16,19) 1.4248 -DE/DX = 0.0 ! ! R24 R(19,22) 1.3929 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0768 -DE/DX = 0.0 ! ! R26 R(20,22) 1.3897 -DE/DX = 0.0 ! ! R27 R(22,23) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.2754 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.8175 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.4433 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.1854 -DE/DX = 0.0 ! ! A5 A(1,3,12) 120.2065 -DE/DX = 0.0 ! ! A6 A(1,3,20) 99.0586 -DE/DX = 0.0 ! ! A7 A(4,3,12) 115.5601 -DE/DX = 0.0 ! ! A8 A(4,3,20) 99.6787 -DE/DX = 0.0 ! ! A9 A(12,3,20) 93.7282 -DE/DX = 0.0 ! ! A10 A(1,5,6) 119.8177 -DE/DX = 0.0 ! ! A11 A(1,5,7) 118.4445 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.2743 -DE/DX = 0.0 ! ! A13 A(5,7,8) 119.1835 -DE/DX = 0.0 ! ! A14 A(5,7,9) 120.2128 -DE/DX = 0.0 ! ! A15 A(5,7,22) 99.0538 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.5606 -DE/DX = 0.0 ! ! A17 A(8,7,22) 99.6885 -DE/DX = 0.0 ! ! A18 A(9,7,22) 93.7122 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.648 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.4598 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.7233 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6845 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.3049 -DE/DX = 0.0 ! ! A24 A(11,9,12) 111.7002 -DE/DX = 0.0 ! ! A25 A(9,11,17) 123.4759 -DE/DX = 0.0 ! ! A26 A(3,12,9) 112.7252 -DE/DX = 0.0 ! ! A27 A(3,12,13) 109.4659 -DE/DX = 0.0 ! ! A28 A(3,12,14) 107.641 -DE/DX = 0.0 ! ! A29 A(9,12,13) 111.6987 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.3039 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6856 -DE/DX = 0.0 ! ! A32 A(12,13,17) 123.4551 -DE/DX = 0.0 ! ! A33 A(16,15,20) 106.9112 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.9005 -DE/DX = 0.0 ! ! A35 A(15,16,18) 109.8305 -DE/DX = 0.0 ! ! A36 A(15,16,19) 107.3507 -DE/DX = 0.0 ! ! A37 A(17,16,18) 109.9883 -DE/DX = 0.0 ! ! A38 A(17,16,19) 109.9008 -DE/DX = 0.0 ! ! A39 A(18,16,19) 109.8302 -DE/DX = 0.0 ! ! A40 A(11,17,13) 60.6526 -DE/DX = 0.0 ! ! A41 A(11,17,16) 104.4309 -DE/DX = 0.0 ! ! A42 A(13,17,16) 104.4444 -DE/DX = 0.0 ! ! A43 A(16,19,22) 106.9118 -DE/DX = 0.0 ! ! A44 A(3,20,15) 106.7924 -DE/DX = 0.0 ! ! A45 A(3,20,21) 88.4752 -DE/DX = 0.0 ! ! A46 A(3,20,22) 106.8281 -DE/DX = 0.0 ! ! A47 A(15,20,21) 114.4747 -DE/DX = 0.0 ! ! A48 A(15,20,22) 108.9849 -DE/DX = 0.0 ! ! A49 A(21,20,22) 126.9716 -DE/DX = 0.0 ! ! A50 A(7,22,19) 106.7968 -DE/DX = 0.0 ! ! A51 A(7,22,20) 106.8252 -DE/DX = 0.0 ! ! A52 A(7,22,23) 88.4719 -DE/DX = 0.0 ! ! A53 A(19,22,20) 108.9831 -DE/DX = 0.0 ! ! A54 A(19,22,23) 114.4751 -DE/DX = 0.0 ! ! A55 A(20,22,23) 126.9747 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -5.5172 -DE/DX = 0.0 ! ! D2 D(2,1,3,12) -159.2849 -DE/DX = 0.0 ! ! D3 D(2,1,3,20) 100.985 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) -171.6915 -DE/DX = 0.0 ! ! D5 D(5,1,3,12) 34.5407 -DE/DX = 0.0 ! ! D6 D(5,1,3,20) -65.1893 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 0.0029 -DE/DX = 0.0 ! ! D8 D(2,1,5,7) -166.2375 -DE/DX = 0.0 ! ! D9 D(3,1,5,6) 166.2423 -DE/DX = 0.0 ! ! D10 D(3,1,5,7) 0.0018 -DE/DX = 0.0 ! ! D11 D(1,3,12,9) -32.7317 -DE/DX = 0.0 ! ! D12 D(1,3,12,13) -157.7039 -DE/DX = 0.0 ! ! D13 D(1,3,12,14) 87.8839 -DE/DX = 0.0 ! ! D14 D(4,3,12,9) 172.5937 -DE/DX = 0.0 ! ! D15 D(4,3,12,13) 47.6216 -DE/DX = 0.0 ! ! D16 D(4,3,12,14) -66.7906 -DE/DX = 0.0 ! ! D17 D(20,3,12,9) 70.0068 -DE/DX = 0.0 ! ! D18 D(20,3,12,13) -54.9653 -DE/DX = 0.0 ! ! D19 D(20,3,12,14) -169.3775 -DE/DX = 0.0 ! ! D20 D(1,3,20,15) 172.998 -DE/DX = 0.0 ! ! D21 D(1,3,20,21) -71.8599 -DE/DX = 0.0 ! ! D22 D(1,3,20,22) 56.4926 -DE/DX = 0.0 ! ! D23 D(4,3,20,15) -65.1237 -DE/DX = 0.0 ! ! D24 D(4,3,20,21) 50.0184 -DE/DX = 0.0 ! ! D25 D(4,3,20,22) 178.3708 -DE/DX = 0.0 ! ! D26 D(12,3,20,15) 51.6026 -DE/DX = 0.0 ! ! D27 D(12,3,20,21) 166.7447 -DE/DX = 0.0 ! ! D28 D(12,3,20,22) -64.9029 -DE/DX = 0.0 ! ! D29 D(1,5,7,8) 171.6878 -DE/DX = 0.0 ! ! D30 D(1,5,7,9) -34.5322 -DE/DX = 0.0 ! ! D31 D(1,5,7,22) 65.1774 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) 5.5122 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) 159.2922 -DE/DX = 0.0 ! ! D34 D(6,5,7,22) -100.9981 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) -87.9242 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) 157.6643 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) 32.6962 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) 66.7614 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) -47.65 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) -172.6181 -DE/DX = 0.0 ! ! D41 D(22,7,9,10) 169.3514 -DE/DX = 0.0 ! ! D42 D(22,7,9,11) 54.94 -DE/DX = 0.0 ! ! D43 D(22,7,9,12) -70.0282 -DE/DX = 0.0 ! ! D44 D(5,7,22,19) -172.9908 -DE/DX = 0.0 ! ! D45 D(5,7,22,20) -56.4867 -DE/DX = 0.0 ! ! D46 D(5,7,22,23) 71.8673 -DE/DX = 0.0 ! ! D47 D(8,7,22,19) 65.1314 -DE/DX = 0.0 ! ! D48 D(8,7,22,20) -178.3644 -DE/DX = 0.0 ! ! D49 D(8,7,22,23) -50.0105 -DE/DX = 0.0 ! ! D50 D(9,7,22,19) -51.5934 -DE/DX = 0.0 ! ! D51 D(9,7,22,20) 64.9107 -DE/DX = 0.0 ! ! D52 D(9,7,22,23) -166.7353 -DE/DX = 0.0 ! ! D53 D(7,9,11,17) -101.7101 -DE/DX = 0.0 ! ! D54 D(10,9,11,17) 142.6202 -DE/DX = 0.0 ! ! D55 D(12,9,11,17) 23.8489 -DE/DX = 0.0 ! ! D56 D(7,9,12,3) 0.0227 -DE/DX = 0.0 ! ! D57 D(7,9,12,13) 123.7683 -DE/DX = 0.0 ! ! D58 D(7,9,12,14) -119.6361 -DE/DX = 0.0 ! ! D59 D(10,9,12,3) 119.6897 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) -116.5647 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 0.0309 -DE/DX = 0.0 ! ! D62 D(11,9,12,3) -123.7145 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 0.0311 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) 116.6267 -DE/DX = 0.0 ! ! D65 D(9,11,17,13) -25.8133 -DE/DX = 0.0 ! ! D66 D(9,11,17,16) 72.8601 -DE/DX = 0.0 ! ! D67 D(3,12,13,17) 101.6759 -DE/DX = 0.0 ! ! D68 D(9,12,13,17) -23.8889 -DE/DX = 0.0 ! ! D69 D(14,12,13,17) -142.6588 -DE/DX = 0.0 ! ! D70 D(12,13,17,11) 25.8302 -DE/DX = 0.0 ! ! D71 D(12,13,17,16) -72.8204 -DE/DX = 0.0 ! ! D72 D(20,15,16,17) 110.4347 -DE/DX = 0.0 ! ! D73 D(20,15,16,18) -128.4341 -DE/DX = 0.0 ! ! D74 D(20,15,16,19) -9.0619 -DE/DX = 0.0 ! ! D75 D(16,15,20,3) -109.4011 -DE/DX = 0.0 ! ! D76 D(16,15,20,21) 154.4665 -DE/DX = 0.0 ! ! D77 D(16,15,20,22) 5.6617 -DE/DX = 0.0 ! ! D78 D(15,16,17,11) -90.3894 -DE/DX = 0.0 ! ! D79 D(15,16,17,13) -27.5383 -DE/DX = 0.0 ! ! D80 D(18,16,17,11) 148.5741 -DE/DX = 0.0 ! ! D81 D(18,16,17,13) -148.5748 -DE/DX = 0.0 ! ! D82 D(19,16,17,11) 27.5378 -DE/DX = 0.0 ! ! D83 D(19,16,17,13) 90.3889 -DE/DX = 0.0 ! ! D84 D(15,16,19,22) 9.0625 -DE/DX = 0.0 ! ! D85 D(17,16,19,22) -110.4338 -DE/DX = 0.0 ! ! D86 D(18,16,19,22) 128.4349 -DE/DX = 0.0 ! ! D87 D(16,19,22,7) 109.3976 -DE/DX = 0.0 ! ! D88 D(16,19,22,20) -5.6632 -DE/DX = 0.0 ! ! D89 D(16,19,22,23) -154.4715 -DE/DX = 0.0 ! ! D90 D(3,20,22,7) -0.0017 -DE/DX = 0.0 ! ! D91 D(3,20,22,19) 115.0407 -DE/DX = 0.0 ! ! D92 D(3,20,22,23) -101.1174 -DE/DX = 0.0 ! ! D93 D(15,20,22,7) -115.0414 -DE/DX = 0.0 ! ! D94 D(15,20,22,19) 0.001 -DE/DX = 0.0 ! ! D95 D(15,20,22,23) 143.8428 -DE/DX = 0.0 ! ! D96 D(21,20,22,7) 101.1194 -DE/DX = 0.0 ! ! D97 D(21,20,22,19) -143.8382 -DE/DX = 0.0 ! ! 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161,0.00000110,-0.00000142|||@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 16 minutes 31.0 seconds. File lengths (MBytes): RWF= 133 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 18 16:17:55 2017.