Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9000. 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 13-Dec-2017 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene 631G .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C 0.72391 0.2299 1.49789 C 0.71159 -1.06754 0.76232 C 2.15872 1.12524 -0.39164 C 1.11179 1.44014 0.63266 H -0.26468 0.40808 1.96782 H 1.44678 0.13878 2.34021 H 0.20862 1.82454 0.10473 H 1.45373 2.26727 1.28526 C -1.09782 -1.08995 -0.44365 C -0.99443 0.01559 -1.2803 H 2.66363 1.9932 -0.81369 H 0.30896 -1.9179 1.30125 C 2.45021 -0.11618 -0.79113 C 1.79114 -1.34441 -0.23435 H 1.40296 -1.96501 -1.07002 H 2.5733 -1.97429 0.25335 H 3.20778 -0.31031 -1.54834 O -2.11353 -0.84842 0.50393 O -1.82556 1.03783 -0.84064 C -2.56601 0.51738 0.30442 H -0.35403 0.29267 -2.08511 H -0.94255 -2.13822 -0.60669 H -3.63156 0.49144 0.04277 H -2.29477 1.11346 1.18479 Add virtual bond connecting atoms C9 and C2 Dist= 4.11D+00. Add virtual bond connecting atoms H22 and H12 Dist= 4.33D+00. Add virtual bond connecting atoms H24 and H5 Dist= 4.32D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4915 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5374 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.109 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1137 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.1746 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0843 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.4951 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4981 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.3363 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.1145 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.1077 calculate D2E/DX2 analytically ! ! R13 R(5,24) 2.2873 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.3903 calculate D2E/DX2 analytically ! ! R15 R(9,18) 1.4099 calculate D2E/DX2 analytically ! ! R16 R(9,22) 1.0722 calculate D2E/DX2 analytically ! ! R17 R(10,19) 1.3889 calculate D2E/DX2 analytically ! ! R18 R(10,21) 1.0652 calculate D2E/DX2 analytically ! ! R19 R(12,22) 2.2924 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.501 calculate D2E/DX2 analytically ! ! R21 R(13,17) 1.0886 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.1109 calculate D2E/DX2 analytically ! ! R23 R(14,16) 1.1164 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.4526 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.4596 calculate D2E/DX2 analytically ! ! R26 R(20,23) 1.0975 calculate D2E/DX2 analytically ! ! R27 R(20,24) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.1608 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.9604 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.89 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.6874 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.0437 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.7387 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 106.8186 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 116.1148 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 118.9391 calculate D2E/DX2 analytically ! ! A10 A(9,2,12) 87.626 calculate D2E/DX2 analytically ! ! A11 A(9,2,14) 103.2498 calculate D2E/DX2 analytically ! ! A12 A(12,2,14) 117.0139 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 114.9204 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 123.5118 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 121.5563 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 113.3042 calculate D2E/DX2 analytically ! ! A17 A(1,4,7) 109.4888 calculate D2E/DX2 analytically ! ! A18 A(1,4,8) 109.5193 calculate D2E/DX2 analytically ! ! A19 A(3,4,7) 108.3567 calculate D2E/DX2 analytically ! ! A20 A(3,4,8) 110.1236 calculate D2E/DX2 analytically ! ! A21 A(7,4,8) 105.7647 calculate D2E/DX2 analytically ! ! A22 A(1,5,24) 134.0792 calculate D2E/DX2 analytically ! ! A23 A(2,9,10) 105.2871 calculate D2E/DX2 analytically ! ! A24 A(2,9,18) 102.9994 calculate D2E/DX2 analytically ! ! A25 A(2,9,22) 88.5054 calculate D2E/DX2 analytically ! ! A26 A(10,9,18) 108.7713 calculate D2E/DX2 analytically ! ! A27 A(10,9,22) 132.4679 calculate D2E/DX2 analytically ! ! A28 A(18,9,22) 111.9636 calculate D2E/DX2 analytically ! ! A29 A(9,10,19) 110.5034 calculate D2E/DX2 analytically ! ! A30 A(9,10,21) 134.9302 calculate D2E/DX2 analytically ! ! A31 A(19,10,21) 114.0476 calculate D2E/DX2 analytically ! ! A32 A(2,12,22) 82.2082 calculate D2E/DX2 analytically ! ! A33 A(3,13,14) 123.6086 calculate D2E/DX2 analytically ! ! A34 A(3,13,17) 121.6978 calculate D2E/DX2 analytically ! ! A35 A(14,13,17) 114.688 calculate D2E/DX2 analytically ! ! A36 A(2,14,13) 114.3796 calculate D2E/DX2 analytically ! ! A37 A(2,14,15) 110.6458 calculate D2E/DX2 analytically ! ! A38 A(2,14,16) 108.6112 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 109.3607 calculate D2E/DX2 analytically ! ! A40 A(13,14,16) 108.427 calculate D2E/DX2 analytically ! ! A41 A(15,14,16) 104.9651 calculate D2E/DX2 analytically ! ! A42 A(9,18,20) 107.0484 calculate D2E/DX2 analytically ! ! A43 A(10,19,20) 106.8267 calculate D2E/DX2 analytically ! ! A44 A(18,20,19) 106.5592 calculate D2E/DX2 analytically ! ! A45 A(18,20,23) 108.2378 calculate D2E/DX2 analytically ! ! A46 A(18,20,24) 108.8806 calculate D2E/DX2 analytically ! ! A47 A(19,20,23) 108.2961 calculate D2E/DX2 analytically ! ! A48 A(19,20,24) 108.0795 calculate D2E/DX2 analytically ! ! A49 A(23,20,24) 116.3676 calculate D2E/DX2 analytically ! ! A50 A(9,22,12) 81.867 calculate D2E/DX2 analytically ! ! A51 A(5,24,20) 109.0586 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -75.9187 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.657 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 40.2321 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 47.8441 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -47.8942 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) 163.9949 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 162.7093 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,12) 66.971 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,14) -81.1399 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -36.2017 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 84.8753 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -159.5791 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -160.1113 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -39.0343 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 76.5112 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 84.5303 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -154.3926 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -38.8471 calculate D2E/DX2 analytically ! ! D19 D(2,1,5,24) -77.567 calculate D2E/DX2 analytically ! ! D20 D(4,1,5,24) 48.7635 calculate D2E/DX2 analytically ! ! D21 D(6,1,5,24) 166.2075 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) 59.2687 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,18) -54.6518 calculate D2E/DX2 analytically ! ! D24 D(1,2,9,22) -166.8593 calculate D2E/DX2 analytically ! ! D25 D(12,2,9,10) 175.8651 calculate D2E/DX2 analytically ! ! D26 D(12,2,9,18) 61.9447 calculate D2E/DX2 analytically ! ! D27 D(12,2,9,22) -50.2628 calculate D2E/DX2 analytically ! ! D28 D(14,2,9,10) -66.9239 calculate D2E/DX2 analytically ! ! D29 D(14,2,9,18) 179.1556 calculate D2E/DX2 analytically ! ! D30 D(14,2,9,22) 66.9481 calculate D2E/DX2 analytically ! ! D31 D(1,2,12,22) 128.8672 calculate D2E/DX2 analytically ! ! D32 D(9,2,12,22) 21.2778 calculate D2E/DX2 analytically ! ! D33 D(14,2,12,22) -82.3934 calculate D2E/DX2 analytically ! ! D34 D(1,2,14,13) -23.2722 calculate D2E/DX2 analytically ! ! D35 D(1,2,14,15) -147.3076 calculate D2E/DX2 analytically ! ! D36 D(1,2,14,16) 97.9799 calculate D2E/DX2 analytically ! ! D37 D(9,2,14,13) 94.7532 calculate D2E/DX2 analytically ! ! D38 D(9,2,14,15) -29.2822 calculate D2E/DX2 analytically ! ! D39 D(9,2,14,16) -143.9947 calculate D2E/DX2 analytically ! ! D40 D(12,2,14,13) -171.1018 calculate D2E/DX2 analytically ! ! D41 D(12,2,14,15) 64.8628 calculate D2E/DX2 analytically ! ! D42 D(12,2,14,16) -49.8497 calculate D2E/DX2 analytically ! ! D43 D(11,3,4,1) -162.7814 calculate D2E/DX2 analytically ! ! D44 D(11,3,4,7) 75.5057 calculate D2E/DX2 analytically ! ! D45 D(11,3,4,8) -39.7367 calculate D2E/DX2 analytically ! ! D46 D(13,3,4,1) 18.4398 calculate D2E/DX2 analytically ! ! D47 D(13,3,4,7) -103.2731 calculate D2E/DX2 analytically ! ! D48 D(13,3,4,8) 141.4845 calculate D2E/DX2 analytically ! ! D49 D(4,3,13,14) -1.7678 calculate D2E/DX2 analytically ! ! D50 D(4,3,13,17) 179.1332 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,14) 179.5319 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,17) 0.4329 calculate D2E/DX2 analytically ! ! D53 D(1,5,24,20) 50.2632 calculate D2E/DX2 analytically ! ! D54 D(2,9,10,19) -104.2519 calculate D2E/DX2 analytically ! ! D55 D(2,9,10,21) 66.7002 calculate D2E/DX2 analytically ! ! D56 D(18,9,10,19) 5.5754 calculate D2E/DX2 analytically ! ! D57 D(18,9,10,21) 176.5275 calculate D2E/DX2 analytically ! ! D58 D(22,9,10,19) 153.4193 calculate D2E/DX2 analytically ! ! D59 D(22,9,10,21) -35.6286 calculate D2E/DX2 analytically ! ! D60 D(2,9,18,20) 106.1892 calculate D2E/DX2 analytically ! ! D61 D(10,9,18,20) -5.1724 calculate D2E/DX2 analytically ! ! D62 D(22,9,18,20) -160.1277 calculate D2E/DX2 analytically ! ! D63 D(2,9,22,12) 21.5373 calculate D2E/DX2 analytically ! ! D64 D(10,9,22,12) 131.0286 calculate D2E/DX2 analytically ! ! D65 D(18,9,22,12) -81.8837 calculate D2E/DX2 analytically ! ! D66 D(9,10,19,20) -3.5911 calculate D2E/DX2 analytically ! ! D67 D(21,10,19,20) -176.5884 calculate D2E/DX2 analytically ! ! D68 D(2,12,22,9) -47.9752 calculate D2E/DX2 analytically ! ! D69 D(3,13,14,2) 3.3159 calculate D2E/DX2 analytically ! ! D70 D(3,13,14,15) 128.035 calculate D2E/DX2 analytically ! ! D71 D(3,13,14,16) -118.0377 calculate D2E/DX2 analytically ! ! D72 D(17,13,14,2) -177.5279 calculate D2E/DX2 analytically ! ! D73 D(17,13,14,15) -52.8087 calculate D2E/DX2 analytically ! ! D74 D(17,13,14,16) 61.1185 calculate D2E/DX2 analytically ! ! D75 D(9,18,20,19) 2.9452 calculate D2E/DX2 analytically ! ! D76 D(9,18,20,23) 119.2285 calculate D2E/DX2 analytically ! ! D77 D(9,18,20,24) -113.4055 calculate D2E/DX2 analytically ! ! D78 D(10,19,20,18) 0.3246 calculate D2E/DX2 analytically ! ! D79 D(10,19,20,23) -115.9198 calculate D2E/DX2 analytically ! ! D80 D(10,19,20,24) 117.2095 calculate D2E/DX2 analytically ! ! D81 D(18,20,24,5) 36.4775 calculate D2E/DX2 analytically ! ! D82 D(19,20,24,5) -78.8951 calculate D2E/DX2 analytically ! ! D83 D(23,20,24,5) 159.0723 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 144 maximum allowed number of steps= 144. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723913 0.229902 1.497886 2 6 0 0.711591 -1.067535 0.762321 3 6 0 2.158720 1.125235 -0.391641 4 6 0 1.111786 1.440140 0.632661 5 1 0 -0.264682 0.408078 1.967816 6 1 0 1.446778 0.138783 2.340208 7 1 0 0.208615 1.824537 0.104733 8 1 0 1.453729 2.267270 1.285257 9 6 0 -1.097819 -1.089954 -0.443646 10 6 0 -0.994427 0.015593 -1.280301 11 1 0 2.663626 1.993198 -0.813686 12 1 0 0.308957 -1.917904 1.301245 13 6 0 2.450206 -0.116177 -0.791131 14 6 0 1.791141 -1.344414 -0.234348 15 1 0 1.402956 -1.965013 -1.070017 16 1 0 2.573300 -1.974291 0.253346 17 1 0 3.207775 -0.310312 -1.548343 18 8 0 -2.113527 -0.848417 0.503930 19 8 0 -1.825563 1.037831 -0.840639 20 6 0 -2.566014 0.517375 0.304422 21 1 0 -0.354033 0.292670 -2.085107 22 1 0 -0.942553 -2.138221 -0.606691 23 1 0 -3.631559 0.491438 0.042767 24 1 0 -2.294772 1.113460 1.184793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491493 0.000000 3 C 2.535864 2.869504 0.000000 4 C 1.537445 2.542715 1.498142 0.000000 5 H 1.109009 2.140972 3.457489 2.177718 0.000000 6 H 1.113707 2.117883 2.990476 2.172894 1.772087 7 H 2.179282 3.008237 2.130333 1.114534 2.387770 8 H 2.174560 3.456176 2.147846 1.107678 2.622102 9 C 2.971578 2.174586 3.938885 3.527346 2.958609 10 C 3.273674 2.873320 3.458809 3.181963 3.352139 11 H 3.495006 3.957566 1.089225 2.192259 4.338703 12 H 2.196344 1.084288 3.943118 3.516817 2.486679 13 C 2.887812 2.518150 1.336286 2.498134 3.906053 14 C 2.572563 1.495139 2.501804 2.994490 3.485278 15 H 3.445704 2.154278 3.252846 3.818240 4.200120 16 H 3.134897 2.132422 3.192953 3.733396 4.082797 17 H 3.967482 3.484751 2.121149 3.494858 4.993738 18 O 3.194024 2.845359 4.790558 3.956856 2.672072 19 O 3.552644 3.665951 4.010455 3.310662 3.274196 20 C 3.511498 3.669374 4.814261 3.805975 2.841646 21 H 3.742158 3.330699 3.142438 3.294173 4.055550 22 H 3.579715 2.399324 4.507137 4.308244 3.683916 23 H 4.599555 4.670236 5.841039 4.873123 3.879256 24 H 3.160880 3.738107 4.724286 3.466440 2.287347 6 7 8 9 10 6 H 0.000000 7 H 3.061399 0.000000 8 H 2.375590 1.771993 0.000000 9 C 3.966688 3.240640 4.557462 0.000000 10 C 4.368380 2.576414 4.200667 1.390293 0.000000 11 H 3.855726 2.626598 2.438140 4.877625 4.184496 12 H 2.569833 3.930340 4.338945 2.389386 3.478735 13 C 3.298053 3.097366 3.314389 3.695601 3.481687 14 C 2.991120 3.558316 3.932850 2.907687 3.271548 15 H 4.007183 4.143329 4.843771 2.722489 3.116804 16 H 3.176339 4.477155 4.506564 3.839917 4.363529 17 H 4.292275 4.035493 4.213062 4.512908 4.223335 18 O 4.125803 3.563199 4.800343 1.409930 2.276484 19 O 4.651268 2.377081 4.096915 2.283568 1.388906 20 C 4.515557 3.073616 4.492494 2.301892 2.287579 21 H 4.780169 2.731042 4.304231 2.271401 1.065171 22 H 4.424688 4.187453 5.360036 1.072173 2.257290 23 H 5.584989 4.065456 5.527885 3.026093 2.988545 24 H 4.035366 2.817642 3.923344 2.989907 2.995480 11 12 13 14 15 11 H 0.000000 12 H 5.031314 0.000000 13 C 2.120264 3.494167 0.000000 14 C 3.498073 2.209933 1.500980 0.000000 15 H 4.162022 2.611884 2.143060 1.110934 0.000000 16 H 4.109463 2.495701 2.135105 1.116406 1.766658 17 H 2.478301 4.371230 1.088563 2.191530 2.494835 18 O 5.712449 2.765491 4.800106 4.004685 4.011203 19 O 4.589801 4.228500 4.429039 4.373011 4.415090 20 C 5.547734 3.897396 5.173402 4.768787 4.878940 21 H 3.689793 4.097996 3.115331 3.272174 3.035548 22 H 5.487804 2.292387 3.953921 2.870863 2.397099 23 H 6.528258 4.787104 6.168667 5.731738 5.711285 24 H 5.417893 3.997766 5.284988 4.974916 5.313601 16 17 18 19 20 16 H 0.000000 17 H 2.533272 0.000000 18 O 4.826669 5.728668 0.000000 19 O 5.442396 5.258595 2.334249 0.000000 20 C 5.711703 6.120004 1.452562 1.459557 0.000000 21 H 4.379127 3.652147 3.331818 2.066244 3.263924 22 H 3.623225 4.631758 2.065975 3.304806 3.243138 23 H 6.680153 7.067597 2.076609 2.083404 1.097507 24 H 5.839514 6.306757 2.084559 2.080445 1.097243 21 22 23 24 21 H 0.000000 22 H 2.905392 0.000000 23 H 3.912740 3.816760 0.000000 24 H 3.890040 3.951119 1.864976 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723913 -0.229902 1.497886 2 6 0 -0.711591 1.067535 0.762321 3 6 0 -2.158720 -1.125235 -0.391641 4 6 0 -1.111786 -1.440140 0.632661 5 1 0 0.264682 -0.408078 1.967816 6 1 0 -1.446778 -0.138783 2.340208 7 1 0 -0.208615 -1.824537 0.104733 8 1 0 -1.453729 -2.267270 1.285257 9 6 0 1.097819 1.089954 -0.443646 10 6 0 0.994427 -0.015593 -1.280301 11 1 0 -2.663626 -1.993198 -0.813686 12 1 0 -0.308957 1.917904 1.301245 13 6 0 -2.450206 0.116177 -0.791131 14 6 0 -1.791141 1.344414 -0.234348 15 1 0 -1.402956 1.965013 -1.070017 16 1 0 -2.573300 1.974291 0.253346 17 1 0 -3.207775 0.310312 -1.548343 18 8 0 2.113527 0.848417 0.503930 19 8 0 1.825563 -1.037831 -0.840639 20 6 0 2.566014 -0.517375 0.304422 21 1 0 0.354033 -0.292670 -2.085107 22 1 0 0.942553 2.138221 -0.606691 23 1 0 3.631559 -0.491438 0.042767 24 1 0 2.294772 -1.113460 1.184793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9188198 0.8655831 0.8057067 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 646.1124511909 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 191 RedAO= T EigKep= 1.93D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=339896865. 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(UB3LYP) = -501.075273059 A.U. after 19 cycles NFock= 19 Conv=0.84D-08 -V/T= 2.0096 = 0.0000 = 0.0000 = 0.5000 = 0.7882 S= 0.5189 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7882, after 0.7502 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 191 NBasis= 191 NAE= 42 NBE= 41 NFC= 0 NFV= 0 NROrb= 191 NOA= 42 NOB= 41 NVA= 149 NVB= 150 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=339775835. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 69 vectors produced by pass 0 Test12= 1.65D-14 1.33D-09 XBig12= 2.51D-01 1.74D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.65D-14 1.33D-09 XBig12= 4.37D-02 9.17D-02. 69 vectors produced by pass 2 Test12= 1.65D-14 1.33D-09 XBig12= 4.87D-04 6.85D-03. 69 vectors produced by pass 3 Test12= 1.65D-14 1.33D-09 XBig12= 2.38D-06 1.37D-04. 69 vectors produced by pass 4 Test12= 1.65D-14 1.33D-09 XBig12= 9.03D-09 9.44D-06. 69 vectors produced by pass 5 Test12= 1.65D-14 1.33D-09 XBig12= 3.46D-11 5.36D-07. 41 vectors produced by pass 6 Test12= 1.65D-14 1.33D-09 XBig12= 9.22D-14 2.81D-08. 1 vectors produced by pass 7 Test12= 1.65D-14 1.33D-09 XBig12= 3.67D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 456 with 75 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: Alpha Orbitals: 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) (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) Beta Orbitals: 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.18109 -19.17106 -10.29687 -10.24391 -10.22798 Alpha occ. eigenvalues -- -10.18396 -10.17965 -10.17772 -10.17688 -10.17625 Alpha occ. eigenvalues -- -10.17532 -1.09436 -1.00603 -0.82539 -0.76570 Alpha occ. eigenvalues -- -0.73714 -0.73129 -0.64437 -0.61829 -0.61315 Alpha occ. eigenvalues -- -0.58193 -0.53035 -0.51232 -0.48940 -0.47975 Alpha occ. eigenvalues -- -0.44988 -0.44341 -0.43683 -0.41037 -0.40688 Alpha occ. eigenvalues -- -0.39301 -0.38345 -0.37358 -0.36920 -0.35773 Alpha occ. eigenvalues -- -0.35280 -0.33075 -0.32121 -0.30308 -0.23428 Alpha occ. eigenvalues -- -0.21798 -0.13715 Alpha virt. eigenvalues -- 0.03353 0.05170 0.08079 0.10107 0.10611 Alpha virt. eigenvalues -- 0.12247 0.12716 0.13893 0.14769 0.15083 Alpha virt. eigenvalues -- 0.16181 0.16979 0.17312 0.18439 0.19458 Alpha virt. eigenvalues -- 0.21091 0.22365 0.22832 0.24040 0.26197 Alpha virt. eigenvalues -- 0.26633 0.28813 0.32350 0.36582 0.37886 Alpha virt. eigenvalues -- 0.46026 0.47292 0.49568 0.49778 0.51742 Alpha virt. eigenvalues -- 0.53316 0.54219 0.55592 0.56950 0.58239 Alpha virt. eigenvalues -- 0.58938 0.60856 0.63014 0.65965 0.66433 Alpha virt. eigenvalues -- 0.67472 0.69471 0.70956 0.72697 0.75007 Alpha virt. eigenvalues -- 0.75246 0.77764 0.78766 0.81427 0.81816 Alpha virt. eigenvalues -- 0.82592 0.83225 0.85424 0.86481 0.87105 Alpha virt. eigenvalues -- 0.88557 0.89183 0.89793 0.91381 0.92057 Alpha virt. eigenvalues -- 0.93556 0.94751 0.95310 0.96496 1.01666 Alpha virt. eigenvalues -- 1.02096 1.03690 1.06605 1.07519 1.08485 Alpha virt. eigenvalues -- 1.12455 1.14906 1.16170 1.20962 1.21886 Alpha virt. eigenvalues -- 1.30044 1.31249 1.35747 1.38464 1.39946 Alpha virt. eigenvalues -- 1.42631 1.46842 1.47493 1.52269 1.55736 Alpha virt. eigenvalues -- 1.55951 1.59415 1.65900 1.67542 1.69989 Alpha virt. eigenvalues -- 1.74417 1.77642 1.80156 1.86235 1.87382 Alpha virt. eigenvalues -- 1.89314 1.90784 1.92308 1.93723 1.94630 Alpha virt. eigenvalues -- 1.95389 1.97198 1.98179 2.02371 2.03523 Alpha virt. eigenvalues -- 2.05229 2.08766 2.14886 2.16039 2.16281 Alpha virt. eigenvalues -- 2.19242 2.20384 2.20616 2.22647 2.26206 Alpha virt. eigenvalues -- 2.28624 2.34568 2.36856 2.38574 2.39960 Alpha virt. eigenvalues -- 2.42709 2.44580 2.49950 2.50866 2.55838 Alpha virt. eigenvalues -- 2.56351 2.60653 2.63624 2.66970 2.67846 Alpha virt. eigenvalues -- 2.71172 2.73362 2.77595 2.85358 2.85808 Alpha virt. eigenvalues -- 2.92680 3.06957 3.07775 3.97426 4.02768 Alpha virt. eigenvalues -- 4.12566 4.18574 4.25153 4.28838 4.33750 Alpha virt. eigenvalues -- 4.43814 4.45189 4.56337 4.65977 Beta occ. eigenvalues -- -19.17810 -19.17173 -10.29694 -10.24733 -10.21941 Beta occ. eigenvalues -- -10.18450 -10.17824 -10.17680 -10.17623 -10.17526 Beta occ. eigenvalues -- -10.17021 -1.09144 -1.00355 -0.82127 -0.76052 Beta occ. eigenvalues -- -0.73646 -0.72381 -0.64158 -0.61340 -0.61008 Beta occ. eigenvalues -- -0.57465 -0.52797 -0.50856 -0.48751 -0.47559 Beta occ. eigenvalues -- -0.44706 -0.43984 -0.43404 -0.40827 -0.40366 Beta occ. eigenvalues -- -0.38969 -0.38120 -0.37182 -0.36299 -0.35170 Beta occ. eigenvalues -- -0.34223 -0.32807 -0.31824 -0.30169 -0.23331 Beta occ. eigenvalues -- -0.19873 Beta virt. eigenvalues -- -0.02697 0.03432 0.06797 0.08216 0.10183 Beta virt. eigenvalues -- 0.10799 0.12595 0.12980 0.14271 0.14946 Beta virt. eigenvalues -- 0.15294 0.16350 0.17130 0.17679 0.18838 Beta virt. eigenvalues -- 0.19678 0.21273 0.22562 0.22956 0.24235 Beta virt. eigenvalues -- 0.26336 0.27154 0.29219 0.32598 0.37211 Beta virt. eigenvalues -- 0.38215 0.46430 0.47579 0.49864 0.50138 Beta virt. eigenvalues -- 0.52389 0.53432 0.54410 0.55955 0.57798 Beta virt. eigenvalues -- 0.59241 0.59485 0.60968 0.63120 0.66120 Beta virt. eigenvalues -- 0.66720 0.67771 0.69677 0.72074 0.73494 Beta virt. eigenvalues -- 0.75252 0.75743 0.78090 0.79253 0.81613 Beta virt. eigenvalues -- 0.81970 0.82727 0.83345 0.85503 0.86784 Beta virt. eigenvalues -- 0.87446 0.88708 0.89336 0.89922 0.91770 Beta virt. eigenvalues -- 0.92449 0.93742 0.94994 0.95552 0.96873 Beta virt. eigenvalues -- 1.01904 1.02419 1.03879 1.06737 1.07723 Beta virt. eigenvalues -- 1.09251 1.12597 1.15172 1.16350 1.21155 Beta virt. eigenvalues -- 1.22543 1.30220 1.31497 1.36077 1.39046 Beta virt. eigenvalues -- 1.40714 1.42609 1.47133 1.48167 1.53661 Beta virt. eigenvalues -- 1.55913 1.56515 1.59729 1.66382 1.67923 Beta virt. eigenvalues -- 1.70148 1.74521 1.78047 1.80583 1.86565 Beta virt. eigenvalues -- 1.87887 1.89795 1.91106 1.92521 1.93904 Beta virt. eigenvalues -- 1.95366 1.96243 1.97587 1.98624 2.02911 Beta virt. eigenvalues -- 2.03790 2.05548 2.09147 2.15661 2.16310 Beta virt. eigenvalues -- 2.16782 2.19616 2.21098 2.21391 2.23324 Beta virt. eigenvalues -- 2.26546 2.29671 2.34938 2.37082 2.39185 Beta virt. eigenvalues -- 2.40904 2.42923 2.45584 2.50694 2.51463 Beta virt. eigenvalues -- 2.55933 2.56681 2.61085 2.63968 2.67362 Beta virt. eigenvalues -- 2.68096 2.71550 2.73585 2.78278 2.85587 Beta virt. eigenvalues -- 2.85909 2.92818 3.07068 3.07896 3.97886 Beta virt. eigenvalues -- 4.02658 4.13220 4.18835 4.25223 4.29184 Beta virt. eigenvalues -- 4.34424 4.44227 4.45184 4.57039 4.66402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.998599 0.389728 -0.039252 0.360789 0.359138 0.371802 2 C 0.389728 5.231986 -0.012711 -0.032292 -0.042003 -0.049706 3 C -0.039252 -0.012711 4.842340 0.378490 0.004193 -0.002062 4 C 0.360789 -0.032292 0.378490 5.086040 -0.032582 -0.041567 5 H 0.359138 -0.042003 0.004193 -0.032582 0.620234 -0.041376 6 H 0.371802 -0.049706 -0.002062 -0.041567 -0.041376 0.629426 7 H -0.030065 -0.003709 -0.033873 0.352840 -0.006865 0.004999 8 H -0.033761 0.004700 -0.033579 0.359963 -0.000170 -0.007098 9 C -0.009743 0.144483 -0.001097 -0.002334 -0.006468 0.001918 10 C -0.005722 -0.034268 -0.001016 0.004604 -0.000496 -0.000095 11 H 0.004839 -0.000146 0.362539 -0.056884 -0.000142 -0.000089 12 H -0.040839 0.353306 0.000348 0.004751 -0.001845 -0.003245 13 C -0.016184 -0.034750 0.710886 -0.033721 0.000262 0.001498 14 C -0.038758 0.358964 -0.033278 -0.032675 0.005449 -0.001560 15 H 0.005188 -0.054214 0.000515 0.000308 -0.000026 -0.000219 16 H -0.001339 -0.033035 -0.001907 0.000824 -0.000292 0.001347 17 H 0.000054 0.004366 -0.040075 0.006258 0.000011 -0.000027 18 O -0.001962 -0.023831 0.000003 -0.000386 0.009817 -0.000087 19 O 0.001504 -0.000580 -0.000046 -0.009270 0.000192 -0.000007 20 C -0.000010 0.001561 -0.000026 0.000283 -0.000654 0.000005 21 H -0.000088 0.000180 0.003897 -0.000404 -0.000066 0.000002 22 H 0.001952 -0.042837 -0.000033 0.000038 0.000548 -0.000124 23 H 0.000087 -0.000103 -0.000001 -0.000050 0.000277 -0.000002 24 H -0.000152 0.000469 0.000008 0.001612 -0.000429 0.000019 7 8 9 10 11 12 1 C -0.030065 -0.033761 -0.009743 -0.005722 0.004839 -0.040839 2 C -0.003709 0.004700 0.144483 -0.034268 -0.000146 0.353306 3 C -0.033873 -0.033579 -0.001097 -0.001016 0.362539 0.000348 4 C 0.352840 0.359963 -0.002334 0.004604 -0.056884 0.004751 5 H -0.006865 -0.000170 -0.006468 -0.000496 -0.000142 -0.001845 6 H 0.004999 -0.007098 0.001918 -0.000095 -0.000089 -0.003245 7 H 0.577769 -0.036741 0.000740 -0.008436 0.001499 -0.000092 8 H -0.036741 0.616367 0.000076 0.000103 -0.004252 -0.000151 9 C 0.000740 0.000076 4.869182 0.503441 -0.000020 -0.018078 10 C -0.008436 0.000103 0.503441 4.996974 0.000007 0.002467 11 H 0.001499 -0.004252 -0.000020 0.000007 0.617637 0.000009 12 H -0.000092 -0.000151 -0.018078 0.002467 0.000009 0.617299 13 C -0.004559 0.002726 -0.002221 0.000430 -0.041075 0.004141 14 C 0.001616 0.000247 -0.019064 -0.003196 0.006563 -0.041445 15 H 0.000133 -0.000013 -0.006081 0.000937 -0.000143 0.000682 16 H -0.000065 0.000067 0.002161 0.000036 -0.000190 -0.005011 17 H -0.000183 -0.000150 0.000022 -0.000051 -0.008851 -0.000152 18 O 0.000387 -0.000012 0.227519 -0.037652 0.000000 0.002166 19 O 0.018951 0.000116 -0.036925 0.226548 -0.000009 0.000015 20 C -0.000450 -0.000012 -0.056042 -0.051184 0.000001 -0.000311 21 H -0.001945 0.000041 -0.041313 0.374739 0.000055 0.000002 22 H -0.000017 -0.000001 0.367239 -0.040932 0.000000 -0.000962 23 H 0.000203 0.000000 0.005358 0.001969 0.000000 0.000005 24 H -0.002000 -0.000011 0.002940 0.006755 0.000000 -0.000008 13 14 15 16 17 18 1 C -0.016184 -0.038758 0.005188 -0.001339 0.000054 -0.001962 2 C -0.034750 0.358964 -0.054214 -0.033035 0.004366 -0.023831 3 C 0.710886 -0.033278 0.000515 -0.001907 -0.040075 0.000003 4 C -0.033721 -0.032675 0.000308 0.000824 0.006258 -0.000386 5 H 0.000262 0.005449 -0.000026 -0.000292 0.000011 0.009817 6 H 0.001498 -0.001560 -0.000219 0.001347 -0.000027 -0.000087 7 H -0.004559 0.001616 0.000133 -0.000065 -0.000183 0.000387 8 H 0.002726 0.000247 -0.000013 0.000067 -0.000150 -0.000012 9 C -0.002221 -0.019064 -0.006081 0.002161 0.000022 0.227519 10 C 0.000430 -0.003196 0.000937 0.000036 -0.000051 -0.037652 11 H -0.041075 0.006563 -0.000143 -0.000190 -0.008851 0.000000 12 H 0.004141 -0.041445 0.000682 -0.005011 -0.000152 0.002166 13 C 4.860023 0.368853 -0.035250 -0.034284 0.361073 0.000004 14 C 0.368853 5.074963 0.361098 0.347753 -0.056139 0.001011 15 H -0.035250 0.361098 0.636089 -0.046771 -0.001599 0.000160 16 H -0.034284 0.347753 -0.046771 0.628972 -0.000532 -0.000031 17 H 0.361073 -0.056139 -0.001599 -0.000532 0.618096 0.000000 18 O 0.000004 0.001011 0.000160 -0.000031 0.000000 8.219290 19 O 0.000092 0.000015 0.000008 -0.000001 0.000000 -0.038444 20 C -0.000019 -0.000036 -0.000003 0.000001 0.000000 0.252313 21 H 0.004161 -0.000102 -0.000412 0.000040 0.000018 0.002405 22 H -0.000114 -0.000228 0.008599 -0.000595 0.000003 -0.033732 23 H 0.000000 0.000004 0.000000 0.000000 0.000000 -0.039675 24 H -0.000001 -0.000028 -0.000002 0.000001 0.000000 -0.044766 19 20 21 22 23 24 1 C 0.001504 -0.000010 -0.000088 0.001952 0.000087 -0.000152 2 C -0.000580 0.001561 0.000180 -0.042837 -0.000103 0.000469 3 C -0.000046 -0.000026 0.003897 -0.000033 -0.000001 0.000008 4 C -0.009270 0.000283 -0.000404 0.000038 -0.000050 0.001612 5 H 0.000192 -0.000654 -0.000066 0.000548 0.000277 -0.000429 6 H -0.000007 0.000005 0.000002 -0.000124 -0.000002 0.000019 7 H 0.018951 -0.000450 -0.001945 -0.000017 0.000203 -0.002000 8 H 0.000116 -0.000012 0.000041 -0.000001 0.000000 -0.000011 9 C -0.036925 -0.056042 -0.041313 0.367239 0.005358 0.002940 10 C 0.226548 -0.051184 0.374739 -0.040932 0.001969 0.006755 11 H -0.000009 0.000001 0.000055 0.000000 0.000000 0.000000 12 H 0.000015 -0.000311 0.000002 -0.000962 0.000005 -0.000008 13 C 0.000092 -0.000019 0.004161 -0.000114 0.000000 -0.000001 14 C 0.000015 -0.000036 -0.000102 -0.000228 0.000004 -0.000028 15 H 0.000008 -0.000003 -0.000412 0.008599 0.000000 -0.000002 16 H -0.000001 0.000001 0.000040 -0.000595 0.000000 0.000001 17 H 0.000000 0.000000 0.000018 0.000003 0.000000 0.000000 18 O -0.038444 0.252313 0.002405 -0.033732 -0.039675 -0.044766 19 O 8.183587 0.241727 -0.035496 0.002446 -0.037186 -0.043150 20 C 0.241727 4.676061 0.006156 0.005356 0.364558 0.358475 21 H -0.035496 0.006156 0.519092 0.000455 -0.000213 -0.000135 22 H 0.002446 0.005356 0.000455 0.566703 0.000086 -0.000346 23 H -0.037186 0.364558 -0.000213 0.000086 0.604517 -0.059334 24 H -0.043150 0.358475 -0.000135 -0.000346 -0.059334 0.623047 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.037206 -0.021267 0.000259 0.000590 0.001743 0.008391 2 C -0.021267 0.815843 0.000949 -0.004976 -0.010697 -0.016741 3 C 0.000259 0.000949 0.006028 0.000486 0.000171 -0.001168 4 C 0.000590 -0.004976 0.000486 0.008266 0.003930 -0.005648 5 H 0.001743 -0.010697 0.000171 0.003930 0.021372 -0.008683 6 H 0.008391 -0.016741 -0.001168 -0.005648 -0.008683 0.056788 7 H 0.000788 0.002778 0.000153 -0.002745 -0.001436 0.000701 8 H 0.000363 0.000094 0.000002 -0.000230 -0.000104 0.000468 9 C 0.000758 -0.006243 -0.000027 -0.000164 0.001155 -0.000232 10 C 0.001166 -0.052045 -0.001163 0.003862 0.002559 -0.000508 11 H -0.000027 -0.000026 0.000289 -0.000180 0.000006 -0.000034 12 H 0.001992 -0.016437 0.000022 0.000214 0.001679 -0.002158 13 C 0.000479 -0.003489 -0.001051 0.000017 -0.000012 0.000194 14 C 0.000189 -0.016044 0.000727 0.000529 0.000237 -0.000468 15 H 0.000463 -0.017024 -0.000029 0.000062 0.000082 -0.000208 16 H -0.000375 -0.012108 -0.000415 -0.000064 -0.000092 0.001066 17 H -0.000015 0.000072 0.000250 -0.000004 0.000000 -0.000001 18 O 0.000487 -0.005940 0.000000 0.000042 -0.000073 -0.000005 19 O 0.000004 0.002166 0.000078 -0.000645 -0.000715 0.000028 20 C -0.000161 0.001612 0.000004 -0.000161 -0.000756 0.000042 21 H -0.000020 0.000036 0.000025 0.000010 0.000000 0.000000 22 H 0.000404 -0.027391 -0.000006 0.000057 0.000229 -0.000065 23 H 0.000000 0.000087 0.000000 -0.000004 -0.000062 0.000001 24 H -0.000076 -0.000803 -0.000002 0.000210 0.001550 -0.000077 7 8 9 10 11 12 1 C 0.000788 0.000363 0.000758 0.001166 -0.000027 0.001992 2 C 0.002778 0.000094 -0.006243 -0.052045 -0.000026 -0.016437 3 C 0.000153 0.000002 -0.000027 -0.001163 0.000289 0.000022 4 C -0.002745 -0.000230 -0.000164 0.003862 -0.000180 0.000214 5 H -0.001436 -0.000104 0.001155 0.002559 0.000006 0.001679 6 H 0.000701 0.000468 -0.000232 -0.000508 -0.000034 -0.002158 7 H 0.004420 0.000281 0.000007 -0.008235 -0.000146 -0.000074 8 H 0.000281 -0.001281 -0.000015 -0.000060 -0.000055 -0.000001 9 C 0.000007 -0.000015 -0.263012 0.001478 0.000004 0.003798 10 C -0.008235 -0.000060 0.001478 0.717778 0.000086 0.001287 11 H -0.000146 -0.000055 0.000004 0.000086 0.000276 0.000001 12 H -0.000074 -0.000001 0.003798 0.001287 0.000001 -0.017814 13 C -0.000023 0.000011 0.000171 0.000785 -0.000167 0.000029 14 C -0.000084 -0.000021 0.002980 0.000893 -0.000016 0.001055 15 H -0.000063 -0.000002 0.001316 0.002581 0.000015 0.001925 16 H 0.000023 0.000004 -0.000385 -0.000275 -0.000016 -0.001812 17 H -0.000001 -0.000001 0.000004 0.000002 -0.000010 0.000004 18 O -0.000058 0.000000 0.026397 -0.002330 0.000000 -0.000033 19 O 0.002435 0.000005 0.000189 -0.089207 -0.000003 -0.000034 20 C 0.000337 0.000002 0.002623 -0.004583 0.000000 -0.000072 21 H -0.000018 0.000001 0.000404 -0.002413 -0.000001 -0.000001 22 H -0.000064 0.000000 0.005360 -0.004711 0.000000 0.002592 23 H 0.000018 0.000000 -0.000664 0.001957 0.000000 -0.000007 24 H -0.000310 -0.000003 -0.000616 0.001479 0.000000 0.000061 13 14 15 16 17 18 1 C 0.000479 0.000189 0.000463 -0.000375 -0.000015 0.000487 2 C -0.003489 -0.016044 -0.017024 -0.012108 0.000072 -0.005940 3 C -0.001051 0.000727 -0.000029 -0.000415 0.000250 0.000000 4 C 0.000017 0.000529 0.000062 -0.000064 -0.000004 0.000042 5 H -0.000012 0.000237 0.000082 -0.000092 0.000000 -0.000073 6 H 0.000194 -0.000468 -0.000208 0.001066 -0.000001 -0.000005 7 H -0.000023 -0.000084 -0.000063 0.000023 -0.000001 -0.000058 8 H 0.000011 -0.000021 -0.000002 0.000004 -0.000001 0.000000 9 C 0.000171 0.002980 0.001316 -0.000385 0.000004 0.026397 10 C 0.000785 0.000893 0.002581 -0.000275 0.000002 -0.002330 11 H -0.000167 -0.000016 0.000015 -0.000016 -0.000010 0.000000 12 H 0.000029 0.001055 0.001925 -0.001812 0.000004 -0.000033 13 C 0.000527 0.000764 0.002348 -0.001190 0.000082 0.000000 14 C 0.000764 -0.035957 -0.004168 0.009972 0.000126 0.000016 15 H 0.002348 -0.004168 0.039617 -0.009975 0.000130 0.000038 16 H -0.001190 0.009972 -0.009975 0.037014 0.000045 -0.000001 17 H 0.000082 0.000126 0.000130 0.000045 -0.001205 0.000000 18 O 0.000000 0.000016 0.000038 -0.000001 0.000000 -0.038455 19 O -0.000015 -0.000016 -0.000014 0.000001 0.000000 0.000535 20 C -0.000001 -0.000012 -0.000010 0.000001 0.000000 0.000088 21 H 0.000099 -0.000022 -0.000010 0.000000 0.000002 0.000007 22 H 0.000089 0.000190 0.004021 -0.000314 0.000000 0.001890 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000207 24 H 0.000001 0.000004 0.000002 0.000000 0.000000 0.000854 19 20 21 22 23 24 1 C 0.000004 -0.000161 -0.000020 0.000404 0.000000 -0.000076 2 C 0.002166 0.001612 0.000036 -0.027391 0.000087 -0.000803 3 C 0.000078 0.000004 0.000025 -0.000006 0.000000 -0.000002 4 C -0.000645 -0.000161 0.000010 0.000057 -0.000004 0.000210 5 H -0.000715 -0.000756 0.000000 0.000229 -0.000062 0.001550 6 H 0.000028 0.000042 0.000000 -0.000065 0.000001 -0.000077 7 H 0.002435 0.000337 -0.000018 -0.000064 0.000018 -0.000310 8 H 0.000005 0.000002 0.000001 0.000000 0.000000 -0.000003 9 C 0.000189 0.002623 0.000404 0.005360 -0.000664 -0.000616 10 C -0.089207 -0.004583 -0.002413 -0.004711 0.001957 0.001479 11 H -0.000003 0.000000 -0.000001 0.000000 0.000000 0.000000 12 H -0.000034 -0.000072 -0.000001 0.002592 -0.000007 0.000061 13 C -0.000015 -0.000001 0.000099 0.000089 0.000000 0.000001 14 C -0.000016 -0.000012 -0.000022 0.000190 0.000000 0.000004 15 H -0.000014 -0.000010 -0.000010 0.004021 0.000000 0.000002 16 H 0.000001 0.000001 0.000000 -0.000314 0.000000 0.000000 17 H 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 18 O 0.000535 0.000088 0.000007 0.001890 0.000207 0.000854 19 O 0.163893 0.000340 0.000275 0.000221 -0.001996 -0.001598 20 C 0.000340 -0.003596 -0.000166 -0.000089 0.001087 -0.001636 21 H 0.000275 -0.000166 -0.027518 0.000072 0.000002 0.000007 22 H 0.000221 -0.000089 0.000072 0.042016 -0.000143 0.000118 23 H -0.001996 0.001087 0.000002 -0.000143 0.001185 -0.000678 24 H -0.001598 -0.001636 0.000007 0.000118 -0.000678 0.004424 Mulliken charges and spin densities: 1 2 1 C -0.275803 -0.041071 2 C -0.125556 0.612406 3 C -0.104262 0.005584 4 C -0.314634 0.003452 5 H 0.133291 0.012084 6 H 0.136247 0.031685 7 H 0.169864 -0.001316 8 H 0.131545 -0.000540 9 C 0.074306 -0.224714 10 C 0.064039 0.570385 11 H 0.118654 -0.000003 12 H 0.126948 -0.023782 13 C -0.111972 -0.000354 14 C -0.300028 -0.039127 15 H 0.131015 0.021096 16 H 0.142853 0.021102 17 H 0.117858 -0.000521 18 O -0.494498 -0.016333 19 O -0.474088 0.075928 20 C 0.202253 -0.005106 21 H 0.168936 -0.029231 22 H 0.166496 0.024478 23 H 0.159502 0.000990 24 H 0.157035 0.002910 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.006265 0.002698 2 C 0.001391 0.588623 3 C 0.014392 0.005581 4 C -0.013225 0.001595 9 C 0.240802 -0.200236 10 C 0.232975 0.541153 13 C 0.005886 -0.000875 14 C -0.026160 0.003071 18 O -0.494498 -0.016333 19 O -0.474088 0.075928 20 C 0.518790 -0.001206 APT charges: 1 1 C -0.876628 2 C -0.388512 3 C -0.643135 4 C -0.782458 5 H 0.320815 6 H 0.502174 7 H 0.252458 8 H 0.541960 9 C -0.374805 10 C -0.293361 11 H 0.590042 12 H 0.414563 13 C -0.542765 14 C -0.920614 15 H 0.350826 16 H 0.533292 17 H 0.622090 18 O -0.335207 19 O -0.304683 20 C -0.551315 21 H 0.420279 22 H 0.487441 23 H 0.679252 24 H 0.298293 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053640 2 C 0.026050 3 C -0.053093 4 C 0.011960 9 C 0.112636 10 C 0.126918 13 C 0.079325 14 C -0.036496 18 O -0.335207 19 O -0.304683 20 C 0.426230 Electronic spatial extent (au): = 1645.6128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0046 Y= 0.1603 Z= -0.0116 Tot= 0.1608 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.3389 YY= -64.9100 ZZ= -65.8266 XY= -1.7936 XZ= 2.2914 YZ= -2.8407 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0196 YY= 0.4485 ZZ= -0.4681 XY= -1.7936 XZ= 2.2914 YZ= -2.8407 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.1117 YYY= 3.8010 ZZZ= -2.7607 XYY= 0.0369 XXY= -7.0246 XXZ= 0.6083 XZZ= 1.7944 YZZ= -1.2996 YYZ= 0.1399 XYZ= -5.5009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1247.0611 YYYY= -482.8404 ZZZZ= -379.7875 XXXY= -29.2634 XXXZ= 20.7773 YYYX= 11.4147 YYYZ= 0.5611 ZZZX= 4.9376 ZZZY= 5.0808 XXYY= -299.7951 XXZZ= -281.2514 YYZZ= -146.8693 XXYZ= -9.3630 YYXZ= 3.0929 ZZXY= -2.2830 N-N= 6.461124511909D+02 E-N=-2.458322906789D+03 KE= 4.963278064020D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 155.243 -20.039 164.153 -8.927 4.343 141.870 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01497 -16.83459 -6.00700 -5.61542 2 C(13) 0.12745 143.28108 51.12625 47.79342 3 C(13) 0.00007 0.08146 0.02907 0.02717 4 C(13) 0.00217 2.43942 0.87045 0.81370 5 H(1) 0.00513 22.94880 8.18870 7.65489 6 H(1) 0.01618 72.33598 25.81128 24.12869 7 H(1) 0.00002 0.10569 0.03771 0.03525 8 H(1) -0.00028 -1.23625 -0.44113 -0.41237 9 C(13) -0.04916 -55.27045 -19.72187 -18.43624 10 C(13) 0.06369 71.59939 25.54844 23.88299 11 H(1) 0.00004 0.18259 0.06515 0.06091 12 H(1) -0.00786 -35.11566 -12.53014 -11.71332 13 C(13) 0.00037 0.42019 0.14993 0.14016 14 C(13) -0.01487 -16.71274 -5.96352 -5.57477 15 H(1) 0.00703 31.41123 11.20831 10.47766 16 H(1) 0.01124 50.26339 17.93523 16.76606 17 H(1) -0.00022 -0.97839 -0.34911 -0.32635 18 O(17) -0.00709 4.30043 1.53450 1.43447 19 O(17) 0.02721 -16.49573 -5.88609 -5.50238 20 C(13) -0.00156 -1.75542 -0.62638 -0.58555 21 H(1) -0.00964 -43.10072 -15.37941 -14.37685 22 H(1) 0.01175 52.51676 18.73928 17.51770 23 H(1) 0.00030 1.32778 0.47378 0.44290 24 H(1) 0.00089 3.97534 1.41850 1.32603 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.007135 0.005921 0.001214 2 Atom 0.254041 -0.314338 0.060297 3 Atom 0.004416 -0.002810 -0.001605 4 Atom -0.005193 0.006209 -0.001016 5 Atom -0.004515 0.000793 0.003722 6 Atom -0.004441 0.001186 0.003254 7 Atom -0.002682 0.006007 -0.003325 8 Atom -0.001650 0.003052 -0.001402 9 Atom -0.086153 0.101856 -0.015704 10 Atom 0.174861 -0.253587 0.078725 11 Atom 0.001016 0.000509 -0.001525 12 Atom -0.008862 0.015463 -0.006601 13 Atom 0.004331 -0.002512 -0.001819 14 Atom 0.007598 -0.006636 -0.000963 15 Atom -0.002171 -0.001534 0.003705 16 Atom 0.005952 -0.003234 -0.002718 17 Atom 0.002510 -0.002086 -0.000424 18 Atom -0.032630 0.030244 0.002386 19 Atom 0.125322 -0.184046 0.058724 20 Atom 0.003765 -0.007399 0.003633 21 Atom 0.006845 -0.034234 0.027389 22 Atom 0.003177 -0.006955 0.003778 23 Atom 0.004755 -0.003849 -0.000906 24 Atom 0.000285 -0.004138 0.003853 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002591 -0.006123 -0.009498 2 Atom -0.124657 -0.488878 0.103863 3 Atom 0.005391 -0.004930 0.001116 4 Atom 0.004740 -0.002220 0.002133 5 Atom -0.005772 0.002623 -0.006458 6 Atom 0.001442 -0.005114 -0.006371 7 Atom 0.003011 -0.003988 -0.003807 8 Atom 0.001950 -0.001413 -0.001420 9 Atom -0.037178 0.143595 0.045714 10 Atom 0.209693 -0.464603 -0.193537 11 Atom 0.002680 0.000416 0.001268 12 Atom 0.022772 0.000218 0.039016 13 Atom 0.002740 0.004576 0.002119 14 Atom -0.006833 0.009080 -0.001089 15 Atom -0.005999 0.004850 -0.004551 16 Atom -0.006500 0.003783 -0.001086 17 Atom 0.000529 0.002364 0.000834 18 Atom -0.037472 0.087077 0.033325 19 Atom 0.171162 -0.326423 -0.142255 20 Atom 0.000319 0.007016 0.000596 21 Atom 0.020566 0.020883 0.011093 22 Atom 0.008762 -0.002320 0.004624 23 Atom 0.000451 0.004351 0.000012 24 Atom -0.002640 0.003469 -0.001053 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0108 -1.450 -0.517 -0.484 0.8025 0.1957 0.5636 1 C(13) Bbb -0.0041 -0.553 -0.197 -0.184 -0.5370 0.6488 0.5392 Bcc 0.0149 2.002 0.714 0.668 0.2601 0.7354 -0.6258 Baa -0.3421 -45.912 -16.383 -15.315 0.4122 -0.6257 0.6623 2 C(13) Bbb -0.3398 -45.602 -16.272 -15.211 0.4985 0.7633 0.4109 Bcc 0.6820 91.515 32.655 30.526 0.7626 -0.1607 -0.6266 Baa -0.0078 -1.045 -0.373 -0.348 -0.5127 0.6748 -0.5309 3 C(13) Bbb -0.0010 -0.137 -0.049 -0.046 0.0551 0.6429 0.7639 Bcc 0.0088 1.182 0.422 0.394 0.8568 0.3624 -0.3668 Baa -0.0080 -1.080 -0.385 -0.360 0.8611 -0.3425 0.3758 4 C(13) Bbb -0.0001 -0.008 -0.003 -0.003 -0.4024 -0.0072 0.9154 Bcc 0.0081 1.088 0.388 0.363 0.3109 0.9395 0.1441 Baa -0.0084 -4.485 -1.600 -1.496 0.7875 0.5982 0.1482 5 H(1) Bbb -0.0026 -1.390 -0.496 -0.464 -0.5059 0.4900 0.7099 Bcc 0.0110 5.875 2.096 1.960 0.3521 -0.6340 0.6885 Baa -0.0074 -3.962 -1.414 -1.322 0.7977 0.2666 0.5409 6 H(1) Bbb -0.0029 -1.530 -0.546 -0.511 -0.5126 0.7722 0.3754 Bcc 0.0103 5.493 1.960 1.832 -0.3176 -0.5768 0.7526 Baa -0.0071 -3.767 -1.344 -1.257 0.6433 0.0738 0.7620 7 H(1) Bbb -0.0019 -1.002 -0.357 -0.334 0.6798 -0.5128 -0.5243 Bcc 0.0089 4.769 1.702 1.591 0.3521 0.8553 -0.3801 Baa -0.0030 -1.601 -0.571 -0.534 0.7928 -0.1150 0.5986 8 H(1) Bbb -0.0013 -0.715 -0.255 -0.239 -0.4924 0.4579 0.7402 Bcc 0.0043 2.316 0.826 0.772 0.3592 0.8815 -0.3064 Baa -0.2094 -28.101 -10.027 -9.373 0.7689 0.1819 -0.6129 9 C(13) Bbb 0.0897 12.041 4.296 4.016 0.6131 -0.4814 0.6264 Bcc 0.1197 16.060 5.731 5.357 0.1811 0.8574 0.4816 Baa -0.3436 -46.113 -16.454 -15.382 0.3000 0.6983 0.6499 10 C(13) Bbb -0.3374 -45.269 -16.153 -15.100 -0.6376 0.6535 -0.4079 Bcc 0.6810 91.383 32.608 30.482 0.7096 0.2920 -0.6412 Baa -0.0025 -1.336 -0.477 -0.446 0.4085 -0.6380 0.6528 11 H(1) Bbb -0.0012 -0.646 -0.231 -0.215 -0.5807 0.3701 0.7251 Bcc 0.0037 1.982 0.707 0.661 0.7042 0.6753 0.2193 Baa -0.0423 -22.582 -8.058 -7.533 0.4147 -0.6158 0.6700 12 H(1) Bbb -0.0085 -4.518 -1.612 -1.507 0.8582 0.0197 -0.5130 Bcc 0.0508 27.101 9.670 9.040 0.3027 0.7877 0.5366 Baa -0.0046 -0.615 -0.219 -0.205 -0.2784 -0.4820 0.8308 13 C(13) Bbb -0.0033 -0.444 -0.159 -0.148 -0.4813 0.8185 0.3136 Bcc 0.0079 1.059 0.378 0.353 0.8312 0.3126 0.4598 Baa -0.0104 -1.394 -0.497 -0.465 0.4906 0.7831 -0.3822 14 C(13) Bbb -0.0048 -0.650 -0.232 -0.217 -0.2705 0.5538 0.7875 Bcc 0.0152 2.044 0.729 0.682 0.8284 -0.2829 0.4835 Baa -0.0079 -4.204 -1.500 -1.402 0.7430 0.6675 -0.0488 15 H(1) Bbb -0.0027 -1.440 -0.514 -0.480 -0.4390 0.5412 0.7172 Bcc 0.0106 5.643 2.014 1.882 0.5051 -0.5114 0.6952 Baa -0.0068 -3.623 -1.293 -1.209 0.4965 0.8346 -0.2385 16 H(1) Bbb -0.0037 -1.953 -0.697 -0.652 -0.1327 0.3446 0.9293 Bcc 0.0105 5.576 1.990 1.860 0.8578 -0.4298 0.2818 Baa -0.0025 -1.333 -0.476 -0.445 0.1536 0.8438 -0.5143 17 H(1) Bbb -0.0015 -0.775 -0.277 -0.259 -0.4884 0.5172 0.7028 Bcc 0.0040 2.108 0.752 0.703 0.8590 0.1432 0.4916 Baa -0.1206 8.726 3.114 2.911 0.7321 0.3153 -0.6038 18 O(17) Bbb 0.0468 -3.383 -1.207 -1.128 -0.2889 0.9465 0.1440 Bcc 0.0738 -5.343 -1.906 -1.782 0.6169 0.0690 0.7840 Baa -0.2602 18.828 6.718 6.280 -0.4444 0.8941 -0.0560 19 O(17) Bbb -0.2330 16.857 6.015 5.623 0.5493 0.3214 0.7714 Bcc 0.4932 -35.685 -12.733 -11.903 0.7077 0.3120 -0.6339 Baa -0.0074 -0.997 -0.356 -0.333 0.0088 0.9982 -0.0594 20 C(13) Bbb -0.0033 -0.444 -0.158 -0.148 -0.7045 0.0484 0.7080 Bcc 0.0107 1.441 0.514 0.481 0.7096 0.0356 0.7037 Baa -0.0428 -22.859 -8.157 -7.625 -0.3689 0.9287 -0.0370 21 H(1) Bbb -0.0029 -1.529 -0.546 -0.510 0.7430 0.2707 -0.6121 Bcc 0.0457 24.389 8.702 8.135 0.5585 0.2533 0.7899 Baa -0.0135 -7.229 -2.580 -2.411 -0.4755 0.8320 -0.2857 22 H(1) Bbb 0.0053 2.822 1.007 0.941 -0.2269 0.1978 0.9536 Bcc 0.0083 4.407 1.573 1.470 0.8500 0.5183 0.0948 Baa -0.0039 -2.095 -0.748 -0.699 -0.1714 0.9548 0.2430 23 H(1) Bbb -0.0032 -1.709 -0.610 -0.570 -0.4454 -0.2951 0.8453 Bcc 0.0071 3.804 1.357 1.269 0.8788 0.0366 0.4759 Baa -0.0054 -2.884 -1.029 -0.962 0.4542 0.8882 -0.0692 24 H(1) Bbb -0.0011 -0.570 -0.203 -0.190 0.7041 -0.4054 -0.5830 Bcc 0.0065 3.454 1.233 1.152 0.5459 -0.2161 0.8095 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094123 0.001804860 0.013744670 2 6 -0.024250810 -0.001343630 -0.015088251 3 6 0.002360364 0.001682550 -0.000725664 4 6 -0.008351770 0.008127731 0.001379031 5 1 0.007206676 -0.002623223 -0.000919353 6 1 -0.003313721 0.003302368 -0.002869678 7 1 0.008525029 -0.001580918 0.005946722 8 1 -0.001615446 -0.003986554 -0.003694605 9 6 0.012953020 0.021882118 0.020792673 10 6 -0.023665546 -0.008191446 0.003497157 11 1 0.002311159 -0.002394123 -0.003220154 12 1 0.005492363 -0.002831954 0.005682838 13 6 0.001878858 0.000468630 -0.000887241 14 6 0.007546216 -0.010758767 0.005258677 15 1 0.002824956 0.000933607 0.003544356 16 1 -0.002125348 0.001855215 -0.006072174 17 1 0.001211753 0.003729936 -0.000720361 18 8 -0.003624042 0.013045915 -0.008845794 19 8 -0.006199509 -0.004594137 0.013398498 20 6 0.020350464 -0.016253928 -0.018032488 21 1 0.007328380 -0.002772768 -0.006457845 22 1 0.000380576 -0.004920815 -0.010112714 23 1 0.000665130 0.004852409 0.006046836 24 1 -0.007982875 0.000566924 -0.001645136 ------------------------------------------------------------------- Cartesian Forces: Max 0.024250810 RMS 0.008617906 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015072042 RMS 0.003474239 Search for a saddle point. Step number 1 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03811 0.00006 0.00114 0.00252 0.00259 Eigenvalues --- 0.00452 0.00709 0.00779 0.00921 0.00976 Eigenvalues --- 0.01591 0.01693 0.01785 0.02012 0.02698 Eigenvalues --- 0.03106 0.03575 0.03903 0.04131 0.04208 Eigenvalues --- 0.04565 0.04646 0.04846 0.05116 0.05424 Eigenvalues --- 0.06247 0.06595 0.06698 0.08008 0.08372 Eigenvalues --- 0.08773 0.09292 0.09716 0.10297 0.10642 Eigenvalues --- 0.11562 0.12500 0.14347 0.14767 0.18339 Eigenvalues --- 0.19431 0.19679 0.22395 0.24008 0.25980 Eigenvalues --- 0.27030 0.27653 0.28490 0.28854 0.29546 Eigenvalues --- 0.29908 0.30344 0.31198 0.31283 0.31421 Eigenvalues --- 0.31705 0.32490 0.33343 0.33644 0.35432 Eigenvalues --- 0.35580 0.35679 0.36696 0.38596 0.41657 Eigenvalues --- 0.58606 Eigenvectors required to have negative eigenvalues: R5 D58 D64 D59 R19 1 0.70134 0.23036 -0.22057 0.21734 0.20677 D62 R14 A50 D31 A25 1 -0.20221 -0.14360 0.13402 -0.12578 -0.11739 RFO step: Lambda0=1.736511037D-03 Lambda=-1.20425515D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.800 Iteration 1 RMS(Cart)= 0.04652691 RMS(Int)= 0.00088089 Iteration 2 RMS(Cart)= 0.00104178 RMS(Int)= 0.00028861 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00028861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81851 0.00806 0.00000 0.01578 0.01582 2.83433 R2 2.90535 0.00273 0.00000 0.00824 0.00824 2.91359 R3 2.09572 -0.00638 0.00000 -0.01611 -0.01581 2.07991 R4 2.10460 -0.00459 0.00000 -0.01124 -0.01124 2.09336 R5 4.10937 -0.00094 0.00000 0.18058 0.18017 4.28955 R6 2.04901 0.00134 0.00000 0.00581 0.00540 2.05441 R7 2.82540 0.00834 0.00000 0.01282 0.01281 2.83821 R8 2.83108 0.00591 0.00000 0.01285 0.01286 2.84394 R9 2.05834 0.00041 0.00000 0.00079 0.00079 2.05913 R10 2.52521 -0.00037 0.00000 -0.00029 -0.00026 2.52495 R11 2.10616 -0.01027 0.00000 -0.02367 -0.02367 2.08250 R12 2.09321 -0.00565 0.00000 -0.01372 -0.01372 2.07949 R13 4.32246 0.00228 0.00000 0.09746 0.09780 4.42026 R14 2.62727 -0.01060 0.00000 -0.04829 -0.04854 2.57873 R15 2.66438 -0.00703 0.00000 -0.02152 -0.02188 2.64250 R16 2.02611 0.00641 0.00000 0.00960 0.00963 2.03574 R17 2.62465 -0.00323 0.00000 -0.00646 -0.00649 2.61817 R18 2.01288 0.00856 0.00000 0.01762 0.01762 2.03050 R19 4.33198 -0.00020 0.00000 0.12323 0.12351 4.45549 R20 2.83644 0.00517 0.00000 0.00957 0.00958 2.84603 R21 2.05709 0.00068 0.00000 0.00148 0.00148 2.05857 R22 2.09936 -0.00417 0.00000 -0.00959 -0.00959 2.08977 R23 2.10970 -0.00519 0.00000 -0.01349 -0.01349 2.09621 R24 2.74494 -0.01418 0.00000 -0.04340 -0.04345 2.70149 R25 2.75816 -0.01507 0.00000 -0.04495 -0.04472 2.71344 R26 2.07399 -0.00220 0.00000 0.00101 0.00101 2.07500 R27 2.07349 -0.00115 0.00000 0.00075 0.00079 2.07428 A1 1.99248 0.00013 0.00000 -0.00868 -0.00876 1.98372 A2 1.91917 -0.00279 0.00000 -0.00198 -0.00176 1.91741 A3 1.88303 0.00256 0.00000 0.01927 0.01920 1.90223 A4 1.91441 0.00277 0.00000 0.00210 0.00189 1.91630 A5 1.90317 -0.00263 0.00000 -0.00755 -0.00746 1.89572 A6 1.84549 -0.00009 0.00000 -0.00253 -0.00252 1.84297 A7 1.86434 -0.00054 0.00000 -0.00125 -0.00137 1.86297 A8 2.02659 0.00053 0.00000 0.00214 0.00221 2.02879 A9 2.07588 -0.00129 0.00000 -0.00140 -0.00162 2.07426 A10 1.52936 0.00087 0.00000 -0.00007 -0.00008 1.52928 A11 1.80205 0.00368 0.00000 0.02321 0.02339 1.82544 A12 2.04228 -0.00145 0.00000 -0.01382 -0.01395 2.02833 A13 2.00574 0.00416 0.00000 0.02456 0.02458 2.03032 A14 2.15569 0.00110 0.00000 0.00449 0.00444 2.16013 A15 2.12156 -0.00526 0.00000 -0.02899 -0.02897 2.09258 A16 1.97753 -0.00063 0.00000 -0.00478 -0.00485 1.97268 A17 1.91094 0.00076 0.00000 0.00341 0.00346 1.91440 A18 1.91147 0.00035 0.00000 0.00226 0.00223 1.91370 A19 1.89118 0.00030 0.00000 0.00611 0.00612 1.89730 A20 1.92202 0.00006 0.00000 -0.00441 -0.00437 1.91765 A21 1.84594 -0.00086 0.00000 -0.00234 -0.00235 1.84360 A22 2.34012 -0.00042 0.00000 -0.01637 -0.01653 2.32359 A23 1.83761 0.00735 0.00000 0.05195 0.05184 1.88945 A24 1.79768 0.00060 0.00000 -0.01905 -0.01871 1.77897 A25 1.54471 -0.00169 0.00000 -0.03277 -0.03221 1.51250 A26 1.89842 -0.00170 0.00000 0.00293 0.00273 1.90115 A27 2.31200 -0.00502 0.00000 -0.04253 -0.04174 2.27026 A28 1.95413 0.00342 0.00000 0.03796 0.03759 1.99172 A29 1.92865 -0.00021 0.00000 -0.00097 -0.00207 1.92658 A30 2.35498 -0.00561 0.00000 -0.03813 -0.03803 2.31695 A31 1.99051 0.00550 0.00000 0.03269 0.03241 2.02292 A32 1.43480 -0.00076 0.00000 -0.00340 -0.00349 1.43132 A33 2.15738 0.00152 0.00000 0.00256 0.00253 2.15991 A34 2.12403 -0.00480 0.00000 -0.02585 -0.02583 2.09819 A35 2.00168 0.00328 0.00000 0.02334 0.02336 2.02504 A36 1.99630 -0.00162 0.00000 -0.00916 -0.00926 1.98704 A37 1.93113 0.00031 0.00000 -0.00205 -0.00207 1.92906 A38 1.89562 0.00377 0.00000 0.02450 0.02455 1.92017 A39 1.90870 0.00115 0.00000 -0.00026 -0.00027 1.90844 A40 1.89241 -0.00172 0.00000 0.00123 0.00123 1.89364 A41 1.83199 -0.00195 0.00000 -0.01445 -0.01445 1.81754 A42 1.86835 0.00013 0.00000 -0.01071 -0.01108 1.85727 A43 1.86448 -0.00200 0.00000 -0.01369 -0.01391 1.85057 A44 1.85981 0.00324 0.00000 0.01629 0.01611 1.87592 A45 1.88911 0.00266 0.00000 0.02035 0.01987 1.90897 A46 1.90033 -0.00078 0.00000 0.01007 0.00955 1.90988 A47 1.89012 -0.00054 0.00000 0.01729 0.01719 1.90731 A48 1.88634 0.00293 0.00000 0.01611 0.01550 1.90184 A49 2.03100 -0.00668 0.00000 -0.07313 -0.07290 1.95810 A50 1.42885 -0.00025 0.00000 0.02590 0.02557 1.45442 A51 1.90343 0.00060 0.00000 0.01238 0.01245 1.91588 D1 -1.32503 -0.00213 0.00000 0.00650 0.00638 -1.31866 D2 -2.99598 -0.00306 0.00000 0.00648 0.00641 -2.98957 D3 0.70218 0.00143 0.00000 0.03475 0.03471 0.73689 D4 0.83504 -0.00056 0.00000 0.00132 0.00111 0.83615 D5 -0.83591 -0.00148 0.00000 0.00130 0.00114 -0.83477 D6 2.86225 0.00300 0.00000 0.02957 0.02944 2.89170 D7 2.83981 -0.00072 0.00000 0.00788 0.00783 2.84764 D8 1.16886 -0.00164 0.00000 0.00785 0.00786 1.17673 D9 -1.41616 0.00285 0.00000 0.03612 0.03616 -1.38000 D10 -0.63184 -0.00073 0.00000 -0.01326 -0.01317 -0.64501 D11 1.48135 -0.00022 0.00000 -0.00621 -0.00614 1.47522 D12 -2.78518 -0.00062 0.00000 -0.00584 -0.00575 -2.79093 D13 -2.79447 0.00069 0.00000 -0.00592 -0.00595 -2.80042 D14 -0.68128 0.00120 0.00000 0.00113 0.00108 -0.68019 D15 1.33537 0.00080 0.00000 0.00150 0.00147 1.33685 D16 1.47533 0.00074 0.00000 0.00018 0.00018 1.47551 D17 -2.69466 0.00125 0.00000 0.00723 0.00721 -2.68745 D18 -0.67801 0.00085 0.00000 0.00760 0.00761 -0.67040 D19 -1.35380 0.00189 0.00000 0.01053 0.01044 -1.34336 D20 0.85108 0.00206 0.00000 -0.00050 -0.00066 0.85043 D21 2.90087 0.00031 0.00000 -0.00971 -0.00985 2.89102 D22 1.03443 0.00203 0.00000 0.02004 0.02000 1.05444 D23 -0.95385 0.00091 0.00000 0.00504 0.00538 -0.94847 D24 -2.91224 -0.00224 0.00000 -0.02492 -0.02510 -2.93735 D25 3.06943 0.00281 0.00000 0.02214 0.02215 3.09158 D26 1.08114 0.00169 0.00000 0.00714 0.00753 1.08867 D27 -0.87725 -0.00146 0.00000 -0.02282 -0.02295 -0.90021 D28 -1.16804 0.00180 0.00000 0.00962 0.00956 -1.15848 D29 3.12686 0.00068 0.00000 -0.00539 -0.00506 3.12180 D30 1.16846 -0.00247 0.00000 -0.03534 -0.03554 1.13292 D31 2.24916 0.00163 0.00000 -0.00319 -0.00350 2.24565 D32 0.37137 0.00174 0.00000 -0.00200 -0.00218 0.36919 D33 -1.43804 -0.00273 0.00000 -0.02696 -0.02718 -1.46522 D34 -0.40618 -0.00109 0.00000 -0.02975 -0.02968 -0.43585 D35 -2.57100 -0.00164 0.00000 -0.02079 -0.02073 -2.59173 D36 1.71007 -0.00162 0.00000 -0.01631 -0.01624 1.69383 D37 1.65375 0.00026 0.00000 -0.01468 -0.01454 1.63921 D38 -0.51107 -0.00029 0.00000 -0.00572 -0.00560 -0.51667 D39 -2.51318 -0.00027 0.00000 -0.00124 -0.00111 -2.51429 D40 -2.98629 0.00281 0.00000 -0.00627 -0.00644 -2.99273 D41 1.13207 0.00226 0.00000 0.00269 0.00251 1.13458 D42 -0.87004 0.00228 0.00000 0.00717 0.00700 -0.86304 D43 -2.84107 -0.00005 0.00000 -0.00377 -0.00371 -2.84478 D44 1.31782 -0.00082 0.00000 -0.00931 -0.00927 1.30856 D45 -0.69354 0.00000 0.00000 -0.00757 -0.00752 -0.70106 D46 0.32184 0.00020 0.00000 -0.00648 -0.00647 0.31537 D47 -1.80246 -0.00057 0.00000 -0.01203 -0.01202 -1.81448 D48 2.46937 0.00025 0.00000 -0.01029 -0.01028 2.45909 D49 -0.03085 -0.00013 0.00000 0.01195 0.01193 -0.01892 D50 3.12646 -0.00001 0.00000 0.00677 0.00681 3.13328 D51 3.13342 0.00001 0.00000 0.00840 0.00844 -3.14133 D52 0.00756 0.00014 0.00000 0.00321 0.00332 0.01087 D53 0.87726 0.00059 0.00000 0.00910 0.00919 0.88645 D54 -1.81954 0.00177 0.00000 0.06020 0.05965 -1.75989 D55 1.16414 -0.00038 0.00000 0.00851 0.00844 1.17258 D56 0.09731 0.00512 0.00000 0.06369 0.06391 0.16122 D57 3.08099 0.00297 0.00000 0.01200 0.01270 3.09369 D58 2.67767 -0.00072 0.00000 0.07596 0.07614 2.75381 D59 -0.62184 -0.00287 0.00000 0.02427 0.02493 -0.59690 D60 1.85335 0.00330 0.00000 0.00286 0.00272 1.85608 D61 -0.09028 -0.00457 0.00000 -0.04791 -0.04793 -0.13820 D62 -2.79476 0.00256 0.00000 -0.03168 -0.03224 -2.82699 D63 0.37590 0.00078 0.00000 -0.00408 -0.00399 0.37191 D64 2.28688 0.00787 0.00000 0.02389 0.02518 2.31206 D65 -1.42914 0.00059 0.00000 0.02725 0.02819 -1.40095 D66 -0.06268 -0.00365 0.00000 -0.05184 -0.05201 -0.11469 D67 -3.08205 -0.00100 0.00000 -0.00551 -0.00394 -3.08599 D68 -0.83733 -0.00129 0.00000 -0.03370 -0.03355 -0.87088 D69 0.05787 0.00096 0.00000 0.00607 0.00606 0.06393 D70 2.23463 0.00108 0.00000 -0.00364 -0.00367 2.23097 D71 -2.06015 -0.00154 0.00000 -0.02019 -0.02019 -2.08034 D72 -3.09845 0.00077 0.00000 0.01053 0.01059 -3.08786 D73 -0.92169 0.00090 0.00000 0.00082 0.00086 -0.92083 D74 1.06672 -0.00173 0.00000 -0.01573 -0.01567 1.05105 D75 0.05140 0.00238 0.00000 0.01598 0.01546 0.06687 D76 2.08093 0.00473 0.00000 0.05453 0.05482 2.13575 D77 -1.97930 -0.00236 0.00000 -0.01652 -0.01668 -1.99598 D78 0.00566 0.00066 0.00000 0.02067 0.02084 0.02651 D79 -2.02318 -0.00383 0.00000 -0.01995 -0.02026 -2.04344 D80 2.04569 0.00288 0.00000 0.04885 0.04885 2.09454 D81 0.63665 0.00090 0.00000 -0.00187 -0.00168 0.63497 D82 -1.37698 -0.00408 0.00000 -0.03494 -0.03466 -1.41164 D83 2.77634 -0.00103 0.00000 -0.01954 -0.01926 2.75708 Item Value Threshold Converged? Maximum Force 0.015072 0.000450 NO RMS Force 0.003474 0.000300 NO Maximum Displacement 0.242460 0.001800 NO RMS Displacement 0.046210 0.001200 NO Predicted change in Energy=-5.552599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748238 0.229464 1.521561 2 6 0 0.731609 -1.067670 0.768731 3 6 0 2.183656 1.127205 -0.373398 4 6 0 1.129000 1.444541 0.652210 5 1 0 -0.231475 0.400766 1.992979 6 1 0 1.471330 0.152016 2.357188 7 1 0 0.234263 1.824636 0.133170 8 1 0 1.470131 2.268438 1.296990 9 6 0 -1.161807 -1.072749 -0.483281 10 6 0 -1.111482 -0.010802 -1.338785 11 1 0 2.698365 1.979111 -0.816859 12 1 0 0.328700 -1.926498 1.299735 13 6 0 2.489694 -0.113185 -0.764633 14 6 0 1.833951 -1.350911 -0.211256 15 1 0 1.460238 -1.972046 -1.046394 16 1 0 2.613916 -1.979112 0.265706 17 1 0 3.259254 -0.276203 -1.518211 18 8 0 -2.146168 -0.832596 0.480435 19 8 0 -1.889486 1.031227 -0.860849 20 6 0 -2.576828 0.517237 0.290307 21 1 0 -0.482337 0.220027 -2.178686 22 1 0 -0.965837 -2.116922 -0.661611 23 1 0 -3.658677 0.531503 0.102972 24 1 0 -2.300103 1.115796 1.167813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499862 0.000000 3 C 2.541109 2.868863 0.000000 4 C 1.541805 2.546115 1.504950 0.000000 5 H 1.100643 2.140705 3.458368 2.176698 0.000000 6 H 1.107760 2.134951 2.985717 2.166740 1.758996 7 H 2.176321 3.002786 2.131468 1.102011 2.388138 8 H 2.174622 3.457469 2.145164 1.100418 2.620699 9 C 3.059970 2.269930 4.005495 3.588019 3.027974 10 C 3.420214 2.992587 3.617315 3.331943 3.470512 11 H 3.511761 3.957916 1.089645 2.215137 4.355493 12 H 2.207576 1.087146 3.945293 3.524723 2.492096 13 C 2.894264 2.520538 1.336147 2.507078 3.908111 14 C 2.584378 1.501918 2.507915 3.009498 3.491848 15 H 3.456586 2.154873 3.252939 3.829888 4.210691 16 H 3.152100 2.151009 3.200434 3.751767 4.091886 17 H 3.975062 3.499359 2.106433 3.494233 4.997192 18 O 3.254151 2.901719 4.828791 3.992691 2.734049 19 O 3.643664 3.732430 4.103329 3.401681 3.360180 20 C 3.557367 3.699537 4.845077 3.837189 2.900575 21 H 3.899517 3.437891 3.345079 3.479915 4.183106 22 H 3.634532 2.455225 4.530643 4.335722 3.731607 23 H 4.639452 4.719661 5.891913 4.904809 3.915984 24 H 3.194229 3.757402 4.741261 3.483197 2.339100 6 7 8 9 10 6 H 0.000000 7 H 3.045365 0.000000 8 H 2.367121 1.754653 0.000000 9 C 4.062231 3.274731 4.610856 0.000000 10 C 4.511945 2.710446 4.336701 1.364607 0.000000 11 H 3.862443 2.645414 2.461833 4.932144 4.329792 12 H 2.596928 3.929478 4.347455 2.475811 3.564520 13 C 3.294415 3.106150 3.310880 3.785945 3.648096 14 C 2.997864 3.572356 3.937874 3.020916 3.426775 15 H 4.011999 4.160431 4.844920 2.828595 3.247417 16 H 3.197109 4.488742 4.518126 3.954561 4.508572 17 H 4.289378 4.036230 4.195416 4.609918 4.382461 18 O 4.192607 3.584401 4.833301 1.398352 2.248440 19 O 4.735383 2.475456 4.180190 2.258050 1.385474 20 C 4.559930 3.104225 4.523051 2.264681 2.253887 21 H 4.939189 2.903956 4.482013 2.237710 1.074495 22 H 4.494554 4.196165 5.385299 1.077267 2.217097 23 H 5.616268 4.102205 5.545024 3.025174 2.976736 24 H 4.070281 2.827711 3.944608 2.968427 2.994174 11 12 13 14 15 11 H 0.000000 12 H 5.034785 0.000000 13 C 2.103324 3.495657 0.000000 14 C 3.493281 2.209111 1.506052 0.000000 15 H 4.146961 2.605144 2.143487 1.105860 0.000000 16 H 4.104462 2.508823 2.135115 1.109268 1.747178 17 H 2.427537 4.387760 1.089347 2.212378 2.516933 18 O 5.749623 2.827162 4.853758 4.072890 4.078691 19 O 4.684954 4.282126 4.527268 4.467721 4.502747 20 C 5.584850 3.928470 5.213442 4.816275 4.927596 21 H 3.881471 4.167105 3.308103 3.421084 3.140202 22 H 5.497996 2.357746 3.995782 2.937415 2.460668 23 H 6.584348 4.834582 6.242662 5.814738 5.813097 24 H 5.446918 4.022880 5.309133 5.007681 5.345807 16 17 18 19 20 16 H 0.000000 17 H 2.549258 0.000000 18 O 4.900918 5.789882 0.000000 19 O 5.532801 5.352665 2.310577 0.000000 20 C 5.759877 6.161179 1.429569 1.435892 0.000000 21 H 4.516419 3.831706 3.308666 2.091604 3.251330 22 H 3.700478 4.687579 2.084932 3.286893 3.231135 23 H 6.758334 7.151111 2.071456 2.075744 1.098042 24 H 5.877059 6.329205 2.071815 2.071528 1.097664 21 22 23 24 21 H 0.000000 22 H 2.827829 0.000000 23 H 3.923278 3.853587 0.000000 24 H 3.912254 3.946837 1.822363 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791374 -0.283021 1.498584 2 6 0 -0.760063 1.039679 0.792136 3 6 0 -2.182441 -1.115187 -0.458370 4 6 0 -1.150504 -1.467272 0.578943 5 1 0 0.177814 -0.469834 1.985608 6 1 0 -1.533144 -0.235518 2.319957 7 1 0 -0.243719 -1.828163 0.067156 8 1 0 -1.504612 -2.313537 1.186694 9 6 0 1.160929 1.090279 -0.416091 10 6 0 1.131584 0.058878 -1.309121 11 1 0 -2.685643 -1.951516 -0.942797 12 1 0 -0.370606 1.879761 1.361762 13 6 0 -2.481724 0.137858 -0.812766 14 6 0 -1.840638 1.356050 -0.201858 15 1 0 -1.449348 2.006369 -1.006162 16 1 0 -2.632156 1.966470 0.279141 17 1 0 -3.234474 0.326456 -1.577276 18 8 0 2.123846 0.817433 0.560502 19 8 0 1.900436 -0.998538 -0.850562 20 6 0 2.560935 -0.524531 0.333010 21 1 0 0.521813 -0.142983 -2.170498 22 1 0 0.967245 2.139876 -0.562156 23 1 0 3.646734 -0.531256 0.169636 24 1 0 2.265621 -1.153683 1.182613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9028519 0.8328830 0.7822354 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 641.6880456365 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 191 RedAO= T EigKep= 2.07D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 -0.017472 0.009654 -0.000666 Ang= -2.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7891 S= 0.5194 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=339896865. 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(UB3LYP) = -501.080783647 A.U. after 17 cycles NFock= 17 Conv=0.47D-08 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7875 S= 0.5186 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7875, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000856235 0.000153724 0.004109877 2 6 -0.008557698 0.000046007 -0.005978747 3 6 0.000589314 0.000725818 -0.000031865 4 6 -0.002012005 0.001746436 0.000264507 5 1 0.002511504 -0.001309352 0.000529638 6 1 -0.000606546 0.000940004 -0.000856651 7 1 0.001958283 -0.000054143 0.001381809 8 1 -0.000223638 -0.000943537 -0.000693500 9 6 0.004166865 0.003577282 0.007733812 10 6 -0.006501095 -0.000240111 -0.002077252 11 1 0.000481273 -0.000667975 -0.000963314 12 1 0.002510476 -0.000857608 0.003152787 13 6 0.000658845 -0.000100006 -0.000201843 14 6 0.002922932 -0.002896309 0.002506709 15 1 0.000708982 0.000087073 0.000910222 16 1 -0.000373949 0.000358139 -0.001591217 17 1 0.000310841 0.001011775 -0.000126391 18 8 -0.001425397 0.002253428 -0.001832052 19 8 -0.001202445 -0.000102512 0.002969830 20 6 0.004505796 -0.003895895 -0.004311754 21 1 0.001462934 -0.001104308 -0.001836305 22 1 0.000304028 -0.001102914 -0.004153295 23 1 0.000004822 0.001241587 0.001964359 24 1 -0.003050360 0.001133396 -0.000869365 ------------------------------------------------------------------- Cartesian Forces: Max 0.008557698 RMS 0.002508726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003099641 RMS 0.000952580 Search for a saddle point. Step number 2 out of a maximum of 144 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 --- -0.03653 0.00009 0.00118 0.00245 0.00253 Eigenvalues --- 0.00448 0.00697 0.00778 0.00897 0.01006 Eigenvalues --- 0.01617 0.01682 0.01781 0.02089 0.02706 Eigenvalues --- 0.03041 0.03572 0.03901 0.04130 0.04202 Eigenvalues --- 0.04571 0.04638 0.04847 0.05009 0.05418 Eigenvalues --- 0.06254 0.06594 0.06707 0.08005 0.08370 Eigenvalues --- 0.08731 0.09295 0.09717 0.10263 0.10609 Eigenvalues --- 0.11579 0.12495 0.14315 0.14752 0.18337 Eigenvalues --- 0.19428 0.19675 0.22365 0.24015 0.25976 Eigenvalues --- 0.27022 0.27650 0.28487 0.28855 0.29534 Eigenvalues --- 0.29902 0.30344 0.31194 0.31275 0.31416 Eigenvalues --- 0.31703 0.32486 0.33337 0.33642 0.35432 Eigenvalues --- 0.35580 0.35664 0.36680 0.38886 0.41650 Eigenvalues --- 0.58606 Eigenvectors required to have negative eigenvalues: R5 D59 D58 D64 D62 1 0.70478 0.21732 0.21613 -0.21295 -0.20812 R19 A50 R14 D31 A25 1 0.19572 0.13842 -0.13547 -0.12823 -0.12121 RFO step: Lambda0=2.084713471D-04 Lambda=-2.51357511D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.868 Iteration 1 RMS(Cart)= 0.03763852 RMS(Int)= 0.00188810 Iteration 2 RMS(Cart)= 0.00212644 RMS(Int)= 0.00020126 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00020126 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83433 0.00241 0.00000 0.00457 0.00474 2.83907 R2 2.91359 0.00077 0.00000 0.00112 0.00113 2.91472 R3 2.07991 -0.00128 0.00000 -0.00461 -0.00417 2.07575 R4 2.09336 -0.00111 0.00000 -0.00225 -0.00225 2.09111 R5 4.28955 0.00058 0.00000 0.10406 0.10362 4.39316 R6 2.05441 0.00045 0.00000 0.00437 0.00433 2.05873 R7 2.83821 0.00238 0.00000 0.00425 0.00417 2.84238 R8 2.84394 0.00146 0.00000 0.00442 0.00450 2.84845 R9 2.05913 0.00010 0.00000 0.00027 0.00027 2.05940 R10 2.52495 0.00008 0.00000 0.00074 0.00083 2.52578 R11 2.08250 -0.00226 0.00000 -0.00468 -0.00468 2.07782 R12 2.07949 -0.00118 0.00000 -0.00268 -0.00268 2.07681 R13 4.42026 0.00191 0.00000 0.22466 0.22504 4.64530 R14 2.57873 0.00051 0.00000 -0.00896 -0.00900 2.56973 R15 2.64250 -0.00099 0.00000 -0.00364 -0.00398 2.63852 R16 2.03574 0.00181 0.00000 0.00327 0.00316 2.03890 R17 2.61817 -0.00016 0.00000 -0.00180 -0.00189 2.61627 R18 2.03050 0.00205 0.00000 0.00536 0.00536 2.03586 R19 4.45549 0.00073 0.00000 0.13119 0.13144 4.58693 R20 2.84603 0.00135 0.00000 0.00361 0.00362 2.84965 R21 2.05857 0.00016 0.00000 0.00041 0.00041 2.05898 R22 2.08977 -0.00097 0.00000 -0.00300 -0.00300 2.08677 R23 2.09621 -0.00115 0.00000 -0.00272 -0.00272 2.09349 R24 2.70149 -0.00237 0.00000 -0.00670 -0.00698 2.69452 R25 2.71344 -0.00251 0.00000 -0.00620 -0.00621 2.70723 R26 2.07500 -0.00032 0.00000 0.00149 0.00149 2.07649 R27 2.07428 0.00004 0.00000 -0.00007 -0.00022 2.07406 A1 1.98372 0.00017 0.00000 -0.00616 -0.00659 1.97713 A2 1.91741 -0.00078 0.00000 0.00223 0.00275 1.92016 A3 1.90223 0.00071 0.00000 0.00334 0.00326 1.90549 A4 1.91630 0.00073 0.00000 0.00577 0.00569 1.92200 A5 1.89572 -0.00089 0.00000 -0.00471 -0.00452 1.89120 A6 1.84297 0.00005 0.00000 -0.00014 -0.00027 1.84269 A7 1.86297 0.00001 0.00000 0.01240 0.01266 1.87562 A8 2.02879 0.00017 0.00000 -0.00857 -0.00893 2.01986 A9 2.07426 -0.00068 0.00000 -0.01458 -0.01528 2.05898 A10 1.52928 0.00027 0.00000 0.01899 0.01896 1.54824 A11 1.82544 0.00151 0.00000 0.02201 0.02220 1.84765 A12 2.02833 -0.00051 0.00000 -0.00717 -0.00775 2.02058 A13 2.03032 0.00110 0.00000 0.00823 0.00827 2.03859 A14 2.16013 0.00032 0.00000 0.00133 0.00123 2.16136 A15 2.09258 -0.00141 0.00000 -0.00944 -0.00940 2.08318 A16 1.97268 -0.00027 0.00000 -0.00645 -0.00667 1.96600 A17 1.91440 0.00027 0.00000 0.00482 0.00486 1.91926 A18 1.91370 0.00011 0.00000 -0.00015 -0.00009 1.91361 A19 1.89730 0.00022 0.00000 0.00600 0.00609 1.90339 A20 1.91765 -0.00008 0.00000 -0.00376 -0.00374 1.91391 A21 1.84360 -0.00025 0.00000 0.00008 0.00005 1.84365 A22 2.32359 0.00015 0.00000 -0.05362 -0.05309 2.27050 A23 1.88945 0.00287 0.00000 0.03944 0.03970 1.92915 A24 1.77897 -0.00016 0.00000 -0.02183 -0.02214 1.75683 A25 1.51250 -0.00057 0.00000 -0.01283 -0.01240 1.50010 A26 1.90115 -0.00066 0.00000 0.00082 0.00105 1.90219 A27 2.27026 -0.00172 0.00000 -0.02943 -0.02924 2.24102 A28 1.99172 0.00127 0.00000 0.02492 0.02468 2.01641 A29 1.92658 -0.00048 0.00000 0.00135 0.00107 1.92765 A30 2.31695 -0.00134 0.00000 -0.01058 -0.01050 2.30646 A31 2.02292 0.00166 0.00000 0.01200 0.01208 2.03500 A32 1.43132 -0.00033 0.00000 -0.02485 -0.02470 1.40662 A33 2.15991 0.00044 0.00000 0.00024 0.00006 2.15997 A34 2.09819 -0.00130 0.00000 -0.00862 -0.00854 2.08965 A35 2.02504 0.00086 0.00000 0.00843 0.00851 2.03356 A36 1.98704 -0.00039 0.00000 -0.00602 -0.00638 1.98067 A37 1.92906 -0.00006 0.00000 -0.00225 -0.00225 1.92681 A38 1.92017 0.00115 0.00000 0.00911 0.00930 1.92947 A39 1.90844 0.00039 0.00000 -0.00010 0.00007 1.90851 A40 1.89364 -0.00054 0.00000 0.00413 0.00416 1.89780 A41 1.81754 -0.00056 0.00000 -0.00460 -0.00464 1.81290 A42 1.85727 0.00009 0.00000 -0.00457 -0.00482 1.85244 A43 1.85057 -0.00030 0.00000 -0.00657 -0.00681 1.84376 A44 1.87592 0.00103 0.00000 0.00604 0.00620 1.88212 A45 1.90897 0.00075 0.00000 0.00362 0.00353 1.91250 A46 1.90988 -0.00044 0.00000 0.01020 0.00988 1.91976 A47 1.90731 -0.00029 0.00000 0.00767 0.00766 1.91497 A48 1.90184 0.00107 0.00000 0.00051 0.00021 1.90205 A49 1.95810 -0.00200 0.00000 -0.02669 -0.02636 1.93174 A50 1.45442 -0.00002 0.00000 0.00604 0.00565 1.46008 A51 1.91588 0.00016 0.00000 -0.00323 -0.00356 1.91232 D1 -1.31866 -0.00079 0.00000 0.03249 0.03243 -1.28622 D2 -2.98957 -0.00117 0.00000 0.00678 0.00685 -2.98273 D3 0.73689 0.00076 0.00000 0.06168 0.06152 0.79841 D4 0.83615 -0.00030 0.00000 0.03729 0.03721 0.87336 D5 -0.83477 -0.00069 0.00000 0.01158 0.01163 -0.82314 D6 2.89170 0.00125 0.00000 0.06649 0.06630 2.95799 D7 2.84764 -0.00027 0.00000 0.04023 0.04026 2.88790 D8 1.17673 -0.00066 0.00000 0.01452 0.01467 1.19140 D9 -1.38000 0.00128 0.00000 0.06942 0.06934 -1.31066 D10 -0.64501 -0.00036 0.00000 -0.02329 -0.02314 -0.66815 D11 1.47522 -0.00007 0.00000 -0.01652 -0.01640 1.45882 D12 -2.79093 -0.00015 0.00000 -0.01378 -0.01362 -2.80455 D13 -2.80042 -0.00003 0.00000 -0.02617 -0.02631 -2.82673 D14 -0.68019 0.00027 0.00000 -0.01940 -0.01957 -0.69976 D15 1.33685 0.00018 0.00000 -0.01666 -0.01680 1.32005 D16 1.47551 0.00001 0.00000 -0.02650 -0.02654 1.44898 D17 -2.68745 0.00030 0.00000 -0.01974 -0.01980 -2.70724 D18 -0.67040 0.00022 0.00000 -0.01700 -0.01702 -0.68743 D19 -1.34336 0.00050 0.00000 0.01345 0.01332 -1.33004 D20 0.85043 0.00069 0.00000 0.01122 0.01088 0.86131 D21 2.89102 0.00003 0.00000 0.00849 0.00825 2.89928 D22 1.05444 0.00053 0.00000 -0.00132 -0.00142 1.05301 D23 -0.94847 0.00025 0.00000 -0.00735 -0.00719 -0.95566 D24 -2.93735 -0.00093 0.00000 -0.02954 -0.02956 -2.96691 D25 3.09158 0.00080 0.00000 -0.00301 -0.00310 3.08848 D26 1.08867 0.00051 0.00000 -0.00904 -0.00887 1.07980 D27 -0.90021 -0.00067 0.00000 -0.03123 -0.03124 -0.93145 D28 -1.15848 0.00047 0.00000 -0.00348 -0.00350 -1.16198 D29 3.12180 0.00018 0.00000 -0.00951 -0.00927 3.11253 D30 1.13292 -0.00099 0.00000 -0.03170 -0.03163 1.10129 D31 2.24565 0.00066 0.00000 0.02238 0.02236 2.26801 D32 0.36919 0.00049 0.00000 -0.00013 -0.00021 0.36898 D33 -1.46522 -0.00129 0.00000 -0.03356 -0.03364 -1.49886 D34 -0.43585 -0.00063 0.00000 -0.05718 -0.05697 -0.49282 D35 -2.59173 -0.00081 0.00000 -0.05083 -0.05064 -2.64237 D36 1.69383 -0.00076 0.00000 -0.04924 -0.04910 1.64473 D37 1.63921 0.00014 0.00000 -0.03294 -0.03281 1.60640 D38 -0.51667 -0.00004 0.00000 -0.02659 -0.02649 -0.54315 D39 -2.51429 0.00001 0.00000 -0.02500 -0.02494 -2.53923 D40 -2.99273 0.00108 0.00000 -0.00184 -0.00189 -2.99461 D41 1.13458 0.00090 0.00000 0.00451 0.00444 1.13902 D42 -0.86304 0.00095 0.00000 0.00611 0.00598 -0.85706 D43 -2.84478 -0.00004 0.00000 -0.00918 -0.00919 -2.85397 D44 1.30856 -0.00035 0.00000 -0.01531 -0.01526 1.29329 D45 -0.70106 -0.00014 0.00000 -0.01671 -0.01668 -0.71774 D46 0.31537 -0.00010 0.00000 -0.01686 -0.01697 0.29840 D47 -1.81448 -0.00042 0.00000 -0.02299 -0.02304 -1.83752 D48 2.45909 -0.00020 0.00000 -0.02438 -0.02446 2.43463 D49 -0.01892 0.00007 0.00000 0.01917 0.01918 0.00026 D50 3.13328 0.00018 0.00000 0.01322 0.01333 -3.13657 D51 -3.14133 -0.00003 0.00000 0.01105 0.01104 -3.13029 D52 0.01087 0.00009 0.00000 0.00510 0.00519 0.01606 D53 0.88645 0.00037 0.00000 0.00414 0.00412 0.89057 D54 -1.75989 0.00097 0.00000 0.02665 0.02676 -1.73313 D55 1.17258 0.00020 0.00000 0.04560 0.04550 1.21809 D56 0.16122 0.00186 0.00000 0.02088 0.02096 0.18218 D57 3.09369 0.00110 0.00000 0.03983 0.03971 3.13340 D58 2.75381 -0.00001 0.00000 0.02305 0.02347 2.77729 D59 -0.59690 -0.00077 0.00000 0.04200 0.04222 -0.55468 D60 1.85608 0.00118 0.00000 0.02909 0.02914 1.88521 D61 -0.13820 -0.00172 0.00000 -0.00533 -0.00541 -0.14362 D62 -2.82699 0.00075 0.00000 0.01042 0.01005 -2.81694 D63 0.37191 0.00023 0.00000 -0.00096 -0.00117 0.37074 D64 2.31206 0.00310 0.00000 0.03259 0.03285 2.34492 D65 -1.40095 0.00062 0.00000 0.02788 0.02838 -1.37258 D66 -0.11469 -0.00125 0.00000 -0.02665 -0.02656 -0.14125 D67 -3.08599 -0.00028 0.00000 -0.03932 -0.03931 -3.12529 D68 -0.87088 -0.00063 0.00000 -0.02661 -0.02651 -0.89739 D69 0.06393 0.00046 0.00000 0.01887 0.01901 0.08295 D70 2.23097 0.00040 0.00000 0.01148 0.01155 2.24252 D71 -2.08034 -0.00035 0.00000 0.00818 0.00831 -2.07203 D72 -3.08786 0.00034 0.00000 0.02450 0.02460 -3.06326 D73 -0.92083 0.00028 0.00000 0.01711 0.01714 -0.90369 D74 1.05105 -0.00047 0.00000 0.01381 0.01389 1.06495 D75 0.06687 0.00099 0.00000 -0.01093 -0.01090 0.05597 D76 2.13575 0.00165 0.00000 0.00367 0.00386 2.13961 D77 -1.99598 -0.00064 0.00000 -0.02054 -0.02024 -2.01622 D78 0.02651 0.00018 0.00000 0.02246 0.02238 0.04889 D79 -2.04344 -0.00115 0.00000 0.01048 0.01026 -2.03318 D80 2.09454 0.00082 0.00000 0.03826 0.03782 2.13236 D81 0.63497 -0.00014 0.00000 -0.02645 -0.02623 0.60874 D82 -1.41164 -0.00175 0.00000 -0.03981 -0.03953 -1.45117 D83 2.75708 -0.00083 0.00000 -0.03251 -0.03246 2.72462 Item Value Threshold Converged? Maximum Force 0.003100 0.000450 NO RMS Force 0.000953 0.000300 NO Maximum Displacement 0.203485 0.001800 NO RMS Displacement 0.038546 0.001200 NO Predicted change in Energy=-1.315240D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783328 0.220083 1.541640 2 6 0 0.741430 -1.069726 0.772386 3 6 0 2.186821 1.123597 -0.370197 4 6 0 1.140487 1.439797 0.667712 5 1 0 -0.176642 0.386730 2.048843 6 1 0 1.535598 0.137539 2.348965 7 1 0 0.238896 1.818277 0.164860 8 1 0 1.490500 2.262433 1.306903 9 6 0 -1.193850 -1.051411 -0.515587 10 6 0 -1.181121 -0.002286 -1.380659 11 1 0 2.690196 1.971265 -0.834638 12 1 0 0.344926 -1.929327 1.311589 13 6 0 2.509887 -0.117315 -0.747324 14 6 0 1.867590 -1.358939 -0.181817 15 1 0 1.515427 -1.998469 -1.010309 16 1 0 2.648490 -1.970139 0.312055 17 1 0 3.281197 -0.269186 -1.501755 18 8 0 -2.156592 -0.817365 0.468204 19 8 0 -1.941169 1.043058 -0.884329 20 6 0 -2.603255 0.522852 0.274716 21 1 0 -0.590017 0.204870 -2.257200 22 1 0 -0.977846 -2.089077 -0.717336 23 1 0 -3.690373 0.529207 0.114845 24 1 0 -2.335764 1.136803 1.144269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502370 0.000000 3 C 2.537962 2.864493 0.000000 4 C 1.542406 2.543209 1.507333 0.000000 5 H 1.098439 2.143237 3.461312 2.179748 0.000000 6 H 1.106570 2.138643 2.964834 2.163007 1.756113 7 H 2.178567 2.993692 2.136183 1.099533 2.402372 8 H 2.174026 3.456892 2.143473 1.099001 2.616887 9 C 3.123798 2.324762 4.022529 3.613232 3.111151 10 C 3.528221 3.077537 3.692111 3.415449 3.594690 11 H 3.514183 3.953207 1.089786 2.222861 4.363940 12 H 2.205694 1.089435 3.942249 3.521150 2.485900 13 C 2.886901 2.518738 1.336585 2.510415 3.910249 14 C 2.576672 1.504122 2.510055 3.013851 3.493149 15 H 3.459825 2.153981 3.256963 3.844218 4.232102 16 H 3.128543 2.158593 3.201532 3.745428 4.068493 17 H 3.967491 3.501856 2.101886 3.494259 4.999362 18 O 3.297225 2.924849 4.830682 4.000664 2.805078 19 O 3.739719 3.795379 4.160664 3.473160 3.485373 20 C 3.628458 3.737767 4.870486 3.874383 3.009071 21 H 4.039492 3.546228 3.480757 3.615909 4.329660 22 H 3.679256 2.492841 4.522930 4.342654 3.797801 23 H 4.705879 4.757082 5.927055 4.946923 4.013347 24 H 3.275212 3.804759 4.769440 3.521823 2.458185 6 7 8 9 10 6 H 0.000000 7 H 3.045756 0.000000 8 H 2.367087 1.751585 0.000000 9 C 4.131482 3.278854 4.637755 0.000000 10 C 4.616298 2.778404 4.414692 1.359844 0.000000 11 H 3.851100 2.651655 2.471892 4.931955 4.379514 12 H 2.601112 3.920557 4.345483 2.545022 3.645615 13 C 3.255947 3.120256 3.304875 3.826736 3.746717 14 C 2.958804 3.587134 3.933550 3.094898 3.545754 15 H 3.980912 4.192625 4.850297 2.912362 3.375393 16 H 3.135257 4.492205 4.499481 4.036413 4.626408 17 H 4.247420 4.048543 4.183808 4.648704 4.471932 18 O 4.252219 3.574492 4.846633 1.396243 2.243701 19 O 4.833432 2.540561 4.250263 2.254165 1.384471 20 C 4.645544 3.125383 4.566222 2.255949 2.244661 21 H 5.073413 3.025980 4.611393 2.230711 1.077331 22 H 4.547243 4.186424 5.396843 1.078940 2.199094 23 H 5.696970 4.135621 5.591647 3.021328 2.969068 24 H 4.175795 2.837697 3.991715 2.974453 3.000997 11 12 13 14 15 11 H 0.000000 12 H 5.032018 0.000000 13 C 2.098167 3.494219 0.000000 14 C 3.491864 2.207739 1.507969 0.000000 15 H 4.143637 2.601166 2.144027 1.104272 0.000000 16 H 4.105034 2.511402 2.138796 1.107826 1.741631 17 H 2.411213 4.392341 1.089564 2.219928 2.519897 18 O 5.741534 2.864498 4.872741 4.112162 4.130948 19 O 4.723726 4.345499 4.601863 4.557386 4.605955 20 C 5.599035 3.972412 5.253437 4.872168 4.997189 21 H 3.987936 4.262061 3.463081 3.576667 3.292770 22 H 5.473086 2.427299 4.006623 2.986033 2.512062 23 H 6.610047 4.874446 6.293215 5.877420 5.895378 24 H 5.465590 4.076181 5.350819 5.065118 5.413299 16 17 18 19 20 16 H 0.000000 17 H 2.565826 0.000000 18 O 4.943893 5.809542 0.000000 19 O 5.619223 5.419991 2.310179 0.000000 20 C 5.813538 6.197576 1.425878 1.432605 0.000000 21 H 4.671152 3.972621 3.305594 2.100702 3.250360 22 H 3.771486 4.697527 2.100523 3.281181 3.232382 23 H 6.816657 7.200945 2.071377 2.078968 1.098829 24 H 5.931986 6.366199 2.075557 2.068744 1.097547 21 22 23 24 21 H 0.000000 22 H 2.789943 0.000000 23 H 3.917142 3.860795 0.000000 24 H 3.935241 3.964317 1.806613 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859971 -0.266219 1.507193 2 6 0 -0.800209 1.044009 0.774496 3 6 0 -2.173304 -1.131954 -0.484517 4 6 0 -1.167463 -1.465579 0.587411 5 1 0 0.079932 -0.437025 2.049390 6 1 0 -1.645853 -0.212556 2.284371 7 1 0 -0.241800 -1.821738 0.112782 8 1 0 -1.534722 -2.308340 1.189640 9 6 0 1.186798 1.078855 -0.431783 10 6 0 1.221211 0.053119 -1.323893 11 1 0 -2.647843 -1.971766 -0.991628 12 1 0 -0.435666 1.892718 1.352139 13 6 0 -2.493871 0.115390 -0.842050 14 6 0 -1.888976 1.347649 -0.217862 15 1 0 -1.509758 2.012452 -1.013882 16 1 0 -2.696200 1.937845 0.258937 17 1 0 -3.234895 0.279855 -1.623705 18 8 0 2.110475 0.827983 0.584769 19 8 0 1.971315 -0.997677 -0.823963 20 6 0 2.579212 -0.502195 0.374918 21 1 0 0.669158 -0.136290 -2.229433 22 1 0 0.968132 2.119391 -0.615030 23 1 0 3.672020 -0.493735 0.260357 24 1 0 2.282613 -1.141704 1.216148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8883322 0.8107148 0.7660755 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 638.0202418391 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 191 RedAO= T EigKep= 2.15D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.004712 0.008437 -0.003603 Ang= 1.18 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7880 S= 0.5188 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=339896865. 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(UB3LYP) = -501.082116519 A.U. after 16 cycles NFock= 16 Conv=0.94D-08 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7857 S= 0.5177 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7857, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011093 0.000222232 0.000960285 2 6 -0.001919936 -0.000334843 -0.000891503 3 6 0.000186880 0.000112132 0.000056177 4 6 -0.000174649 0.000304112 0.000011557 5 1 0.000964767 -0.000627092 0.000359993 6 1 0.000011282 0.000120017 -0.000358075 7 1 0.000462328 -0.000002140 0.000234610 8 1 -0.000049979 -0.000143940 -0.000072850 9 6 0.000952320 0.000795316 0.000637177 10 6 -0.001440998 0.000026489 -0.000701992 11 1 0.000012179 -0.000076517 -0.000148083 12 1 0.000685883 -0.000078896 0.000902777 13 6 0.000183999 0.000069608 0.000034505 14 6 0.000744844 -0.000702220 0.000344401 15 1 0.000226933 -0.000037731 0.000113735 16 1 -0.000075831 0.000200697 -0.000130879 17 1 -0.000024087 0.000127869 -0.000074815 18 8 0.000018409 0.000637124 -0.000177463 19 8 -0.000608333 -0.000268028 0.000612647 20 6 0.000485054 -0.000370856 -0.000700372 21 1 0.000146349 -0.000199094 -0.000137568 22 1 0.000004116 -0.000317559 -0.000753471 23 1 -0.000005404 0.000101707 0.000192315 24 1 -0.000797219 0.000441613 -0.000313108 ------------------------------------------------------------------- Cartesian Forces: Max 0.001919936 RMS 0.000509193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001030431 RMS 0.000258012 Search for a saddle point. Step number 3 out of a maximum of 144 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 --- -0.03660 0.00009 0.00128 0.00252 0.00267 Eigenvalues --- 0.00467 0.00686 0.00778 0.00873 0.01033 Eigenvalues --- 0.01624 0.01675 0.01779 0.02106 0.02707 Eigenvalues --- 0.03016 0.03572 0.03895 0.04128 0.04200 Eigenvalues --- 0.04575 0.04626 0.04846 0.04983 0.05410 Eigenvalues --- 0.06255 0.06590 0.06707 0.08001 0.08369 Eigenvalues --- 0.08709 0.09293 0.09707 0.10264 0.10595 Eigenvalues --- 0.11581 0.12492 0.14282 0.14738 0.18327 Eigenvalues --- 0.19418 0.19671 0.22338 0.23999 0.25971 Eigenvalues --- 0.27014 0.27641 0.28478 0.28852 0.29529 Eigenvalues --- 0.29900 0.30343 0.31189 0.31262 0.31402 Eigenvalues --- 0.31701 0.32479 0.33333 0.33637 0.35431 Eigenvalues --- 0.35580 0.35658 0.36665 0.38881 0.41649 Eigenvalues --- 0.58600 Eigenvectors required to have negative eigenvalues: R5 D62 D59 D58 D64 1 0.70866 -0.21327 0.21231 0.20943 -0.20617 R19 A50 R14 D31 A25 1 0.19631 0.14045 -0.13565 -0.12709 -0.12301 RFO step: Lambda0=1.454496238D-06 Lambda=-5.58177001D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.815 Iteration 1 RMS(Cart)= 0.02386550 RMS(Int)= 0.00625457 Iteration 2 RMS(Cart)= 0.00711499 RMS(Int)= 0.00025793 Iteration 3 RMS(Cart)= 0.00001898 RMS(Int)= 0.00025744 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83907 0.00050 0.00000 0.00075 0.00027 2.83934 R2 2.91472 0.00019 0.00000 -0.00042 -0.00046 2.91427 R3 2.07575 -0.00025 0.00000 -0.00064 -0.00086 2.07489 R4 2.09111 -0.00026 0.00000 -0.00061 -0.00061 2.09051 R5 4.39316 0.00069 0.00000 0.02841 0.02841 4.42157 R6 2.05873 -0.00004 0.00000 0.00094 0.00091 2.05964 R7 2.84238 0.00068 0.00000 0.00180 0.00177 2.84415 R8 2.84845 0.00020 0.00000 0.00103 0.00107 2.84952 R9 2.05940 0.00001 0.00000 0.00006 0.00006 2.05945 R10 2.52578 0.00003 0.00000 0.00036 0.00045 2.52623 R11 2.07782 -0.00049 0.00000 -0.00081 -0.00081 2.07701 R12 2.07681 -0.00017 0.00000 -0.00028 -0.00028 2.07653 R13 4.64530 0.00101 0.00000 0.28314 0.28295 4.92825 R14 2.56973 0.00022 0.00000 -0.00009 0.00005 2.56979 R15 2.63852 -0.00002 0.00000 0.00184 0.00216 2.64067 R16 2.03890 0.00049 0.00000 0.00109 0.00117 2.04007 R17 2.61627 0.00012 0.00000 -0.00103 -0.00103 2.61525 R18 2.03586 0.00015 0.00000 0.00063 0.00063 2.03649 R19 4.58693 0.00026 0.00000 0.03546 0.03550 4.62243 R20 2.84965 0.00028 0.00000 0.00124 0.00130 2.85095 R21 2.05898 0.00002 0.00000 0.00006 0.00006 2.05904 R22 2.08677 -0.00013 0.00000 -0.00096 -0.00096 2.08581 R23 2.09349 -0.00022 0.00000 -0.00031 -0.00031 2.09318 R24 2.69452 -0.00044 0.00000 -0.00115 -0.00086 2.69366 R25 2.70723 -0.00064 0.00000 -0.00261 -0.00275 2.70448 R26 2.07649 -0.00002 0.00000 0.00244 0.00244 2.07893 R27 2.07406 0.00019 0.00000 -0.00198 -0.00170 2.07237 A1 1.97713 0.00011 0.00000 -0.00226 -0.00225 1.97488 A2 1.92016 -0.00027 0.00000 -0.00154 -0.00227 1.91789 A3 1.90549 0.00010 0.00000 -0.00212 -0.00191 1.90358 A4 1.92200 0.00027 0.00000 0.00587 0.00645 1.92845 A5 1.89120 -0.00030 0.00000 -0.00151 -0.00163 1.88956 A6 1.84269 0.00008 0.00000 0.00176 0.00181 1.84450 A7 1.87562 0.00003 0.00000 -0.00084 -0.00110 1.87452 A8 2.01986 0.00005 0.00000 -0.00522 -0.00535 2.01451 A9 2.05898 -0.00028 0.00000 -0.00590 -0.00587 2.05311 A10 1.54824 0.00007 0.00000 0.01100 0.01112 1.55936 A11 1.84765 0.00043 0.00000 0.01299 0.01314 1.86079 A12 2.02058 -0.00009 0.00000 -0.00314 -0.00331 2.01727 A13 2.03859 0.00011 0.00000 0.00072 0.00075 2.03934 A14 2.16136 0.00007 0.00000 0.00027 0.00021 2.16157 A15 2.08318 -0.00018 0.00000 -0.00099 -0.00096 2.08222 A16 1.96600 -0.00004 0.00000 -0.00138 -0.00147 1.96453 A17 1.91926 0.00007 0.00000 0.00072 0.00079 1.92005 A18 1.91361 0.00002 0.00000 0.00034 0.00032 1.91392 A19 1.90339 0.00003 0.00000 0.00061 0.00054 1.90393 A20 1.91391 -0.00003 0.00000 -0.00023 -0.00011 1.91381 A21 1.84365 -0.00005 0.00000 0.00004 0.00003 1.84368 A22 2.27050 0.00022 0.00000 -0.01582 -0.01585 2.25465 A23 1.92915 0.00103 0.00000 0.02585 0.02600 1.95515 A24 1.75683 -0.00023 0.00000 -0.02257 -0.02225 1.73458 A25 1.50010 -0.00033 0.00000 -0.00521 -0.00534 1.49476 A26 1.90219 -0.00030 0.00000 -0.00067 -0.00098 1.90121 A27 2.24102 -0.00020 0.00000 -0.00679 -0.00674 2.23429 A28 2.01641 0.00025 0.00000 0.00717 0.00739 2.02380 A29 1.92765 -0.00017 0.00000 0.00082 0.00043 1.92807 A30 2.30646 -0.00017 0.00000 -0.00355 -0.00336 2.30310 A31 2.03500 0.00031 0.00000 0.00122 0.00140 2.03640 A32 1.40662 -0.00002 0.00000 -0.00815 -0.00827 1.39835 A33 2.15997 0.00011 0.00000 -0.00042 -0.00046 2.15950 A34 2.08965 -0.00018 0.00000 -0.00082 -0.00080 2.08885 A35 2.03356 0.00008 0.00000 0.00125 0.00127 2.03483 A36 1.98067 -0.00005 0.00000 -0.00241 -0.00257 1.97810 A37 1.92681 0.00004 0.00000 0.00145 0.00155 1.92836 A38 1.92947 0.00014 0.00000 -0.00127 -0.00127 1.92820 A39 1.90851 0.00007 0.00000 0.00177 0.00182 1.91033 A40 1.89780 -0.00014 0.00000 0.00023 0.00028 1.89808 A41 1.81290 -0.00007 0.00000 0.00050 0.00047 1.81338 A42 1.85244 0.00022 0.00000 0.00206 0.00056 1.85301 A43 1.84376 0.00015 0.00000 -0.00250 -0.00354 1.84022 A44 1.88212 0.00003 0.00000 0.00151 0.00050 1.88262 A45 1.91250 0.00018 0.00000 0.00180 0.00195 1.91445 A46 1.91976 -0.00024 0.00000 0.00165 0.00248 1.92224 A47 1.91497 -0.00021 0.00000 0.00108 0.00125 1.91623 A48 1.90205 0.00043 0.00000 -0.00411 -0.00406 1.89799 A49 1.93174 -0.00019 0.00000 -0.00187 -0.00209 1.92964 A50 1.46008 0.00017 0.00000 0.00736 0.00743 1.46750 A51 1.91232 0.00006 0.00000 -0.06993 -0.06952 1.84280 D1 -1.28622 -0.00028 0.00000 0.00883 0.00887 -1.27735 D2 -2.98273 -0.00039 0.00000 -0.00165 -0.00155 -2.98427 D3 0.79841 0.00013 0.00000 0.02129 0.02134 0.81974 D4 0.87336 -0.00004 0.00000 0.01370 0.01394 0.88731 D5 -0.82314 -0.00015 0.00000 0.00322 0.00353 -0.81961 D6 2.95799 0.00036 0.00000 0.02616 0.02641 2.98440 D7 2.88790 -0.00004 0.00000 0.01375 0.01377 2.90167 D8 1.19140 -0.00015 0.00000 0.00327 0.00335 1.19475 D9 -1.31066 0.00036 0.00000 0.02622 0.02624 -1.28442 D10 -0.66815 -0.00009 0.00000 -0.00594 -0.00605 -0.67420 D11 1.45882 -0.00002 0.00000 -0.00559 -0.00580 1.45302 D12 -2.80455 -0.00003 0.00000 -0.00494 -0.00512 -2.80967 D13 -2.82673 -0.00002 0.00000 -0.00675 -0.00634 -2.83307 D14 -0.69976 0.00004 0.00000 -0.00640 -0.00609 -0.70585 D15 1.32005 0.00003 0.00000 -0.00575 -0.00542 1.31464 D16 1.44898 -0.00010 0.00000 -0.01116 -0.01106 1.43792 D17 -2.70724 -0.00004 0.00000 -0.01082 -0.01081 -2.71805 D18 -0.68743 -0.00004 0.00000 -0.01016 -0.01014 -0.69756 D19 -1.33004 0.00009 0.00000 -0.00284 -0.00252 -1.33256 D20 0.86131 0.00023 0.00000 -0.00266 -0.00245 0.85886 D21 2.89928 0.00006 0.00000 -0.00054 -0.00013 2.89914 D22 1.05301 -0.00005 0.00000 0.00835 0.00833 1.06135 D23 -0.95566 0.00001 0.00000 0.01052 0.01105 -0.94462 D24 -2.96691 -0.00019 0.00000 0.00437 0.00446 -2.96245 D25 3.08848 0.00002 0.00000 0.00647 0.00633 3.09480 D26 1.07980 0.00008 0.00000 0.00864 0.00905 1.08884 D27 -0.93145 -0.00011 0.00000 0.00249 0.00245 -0.92899 D28 -1.16198 0.00000 0.00000 0.00807 0.00804 -1.15393 D29 3.11253 0.00006 0.00000 0.01024 0.01076 3.12329 D30 1.10129 -0.00013 0.00000 0.00409 0.00417 1.10545 D31 2.26801 0.00017 0.00000 0.00072 0.00048 2.26850 D32 0.36898 0.00010 0.00000 -0.00312 -0.00306 0.36592 D33 -1.49886 -0.00041 0.00000 -0.02272 -0.02285 -1.52171 D34 -0.49282 -0.00012 0.00000 -0.02399 -0.02388 -0.51670 D35 -2.64237 -0.00021 0.00000 -0.02566 -0.02557 -2.66794 D36 1.64473 -0.00024 0.00000 -0.02638 -0.02631 1.61843 D37 1.60640 0.00008 0.00000 -0.01872 -0.01883 1.58757 D38 -0.54315 -0.00001 0.00000 -0.02039 -0.02052 -0.56367 D39 -2.53923 -0.00004 0.00000 -0.02110 -0.02126 -2.56049 D40 -2.99461 0.00035 0.00000 -0.00029 -0.00022 -2.99484 D41 1.13902 0.00026 0.00000 -0.00196 -0.00191 1.13710 D42 -0.85706 0.00023 0.00000 -0.00267 -0.00265 -0.85972 D43 -2.85397 -0.00002 0.00000 -0.00623 -0.00622 -2.86019 D44 1.29329 -0.00011 0.00000 -0.00665 -0.00662 1.28667 D45 -0.71774 -0.00005 0.00000 -0.00691 -0.00690 -0.72464 D46 0.29840 -0.00007 0.00000 -0.00593 -0.00583 0.29257 D47 -1.83752 -0.00015 0.00000 -0.00635 -0.00624 -1.84376 D48 2.43463 -0.00009 0.00000 -0.00661 -0.00652 2.42811 D49 0.00026 0.00002 0.00000 0.00196 0.00192 0.00218 D50 -3.13657 0.00008 0.00000 0.00053 0.00044 -3.13613 D51 -3.13029 -0.00003 0.00000 0.00226 0.00230 -3.12799 D52 0.01606 0.00003 0.00000 0.00082 0.00083 0.01689 D53 0.89057 0.00017 0.00000 0.00105 0.00055 0.89112 D54 -1.73313 0.00024 0.00000 0.00936 0.00914 -1.72399 D55 1.21809 0.00010 0.00000 -0.00046 -0.00055 1.21754 D56 0.18218 0.00034 0.00000 -0.00467 -0.00472 0.17746 D57 3.13340 0.00019 0.00000 -0.01449 -0.01441 3.11899 D58 2.77729 -0.00010 0.00000 -0.00260 -0.00268 2.77461 D59 -0.55468 -0.00025 0.00000 -0.01242 -0.01237 -0.56705 D60 1.88521 0.00055 0.00000 0.07449 0.07462 1.95984 D61 -0.14362 -0.00039 0.00000 0.05645 0.05640 -0.08722 D62 -2.81694 0.00011 0.00000 0.05919 0.05919 -2.75774 D63 0.37074 -0.00001 0.00000 -0.00377 -0.00375 0.36699 D64 2.34492 0.00101 0.00000 0.02379 0.02383 2.36875 D65 -1.37258 0.00040 0.00000 0.02362 0.02348 -1.34910 D66 -0.14125 -0.00020 0.00000 -0.04879 -0.04862 -0.18987 D67 -3.12529 -0.00003 0.00000 -0.04009 -0.04001 3.11788 D68 -0.89739 -0.00018 0.00000 0.00339 0.00336 -0.89403 D69 0.08295 0.00013 0.00000 0.01340 0.01329 0.09624 D70 2.24252 0.00020 0.00000 0.01491 0.01485 2.25737 D71 -2.07203 0.00009 0.00000 0.01653 0.01650 -2.05553 D72 -3.06326 0.00007 0.00000 0.01479 0.01472 -3.04854 D73 -0.90369 0.00015 0.00000 0.01630 0.01628 -0.88741 D74 1.06495 0.00003 0.00000 0.01792 0.01793 1.08287 D75 0.05597 0.00028 0.00000 -0.08538 -0.08535 -0.02938 D76 2.13961 0.00015 0.00000 -0.08217 -0.08243 2.05718 D77 -2.01622 -0.00013 0.00000 -0.08226 -0.08216 -2.09837 D78 0.04889 -0.00004 0.00000 0.08232 0.08219 0.13108 D79 -2.03318 -0.00015 0.00000 0.07865 0.07882 -1.95436 D80 2.13236 -0.00007 0.00000 0.08286 0.08316 2.21553 D81 0.60874 -0.00031 0.00000 -0.01302 -0.01363 0.59511 D82 -1.45117 -0.00047 0.00000 -0.01337 -0.01326 -1.46443 D83 2.72462 -0.00037 0.00000 -0.01089 -0.01092 2.71371 Item Value Threshold Converged? Maximum Force 0.001030 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.185290 0.001800 NO RMS Displacement 0.028605 0.001200 NO Predicted change in Energy=-3.126739D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.807805 0.210143 1.550307 2 6 0 0.753225 -1.074052 0.772230 3 6 0 2.194695 1.119633 -0.369492 4 6 0 1.156408 1.433228 0.678065 5 1 0 -0.143832 0.370244 2.074065 6 1 0 1.574010 0.120033 2.343147 7 1 0 0.251037 1.813363 0.184272 8 1 0 1.511964 2.253584 1.316870 9 6 0 -1.201810 -1.031272 -0.512545 10 6 0 -1.213254 0.008314 -1.389119 11 1 0 2.690522 1.968171 -0.840487 12 1 0 0.362341 -1.934156 1.315690 13 6 0 2.519452 -0.120626 -0.748159 14 6 0 1.885216 -1.364280 -0.176222 15 1 0 1.542142 -2.014040 -0.999877 16 1 0 2.668512 -1.964148 0.327289 17 1 0 3.284765 -0.269401 -1.509327 18 8 0 -2.133528 -0.781970 0.498611 19 8 0 -1.958890 1.059107 -0.884027 20 6 0 -2.637988 0.529494 0.259008 21 1 0 -0.639465 0.206279 -2.279587 22 1 0 -0.992456 -2.070536 -0.716368 23 1 0 -3.718915 0.480301 0.060412 24 1 0 -2.433815 1.175859 1.121079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502512 0.000000 3 C 2.536980 2.862450 0.000000 4 C 1.542163 2.541235 1.507899 0.000000 5 H 1.097983 2.141372 3.464284 2.183889 0.000000 6 H 1.106248 2.137126 2.956833 2.161335 1.756699 7 H 2.178613 2.989156 2.136756 1.099105 2.410359 8 H 2.173933 3.456224 2.143778 1.098852 2.619537 9 C 3.136084 2.339794 4.022823 3.612825 3.126358 10 C 3.572904 3.116085 3.726767 3.452380 3.642568 11 H 3.514426 3.950836 1.089816 2.223887 4.368243 12 H 2.202613 1.089917 3.939922 3.518008 2.478226 13 C 2.884804 2.517968 1.336823 2.511268 3.911391 14 C 2.573038 1.505057 2.510568 3.014468 3.491331 15 H 3.462611 2.155534 3.262378 3.853301 4.239862 16 H 3.112161 2.158372 3.196828 3.735193 4.050912 17 H 3.965685 3.501666 2.101640 3.494787 5.000512 18 O 3.277467 2.914364 4.806580 3.970262 2.787210 19 O 3.781709 3.827417 4.185771 3.505022 3.538259 20 C 3.693633 3.786169 4.908982 3.922981 3.088787 21 H 4.094227 3.590601 3.537674 3.671276 4.384840 22 H 3.685140 2.501261 4.522768 4.340325 3.803167 23 H 4.773255 4.787769 5.963585 5.005830 4.104647 24 H 3.409537 3.916761 4.862928 3.626597 2.607915 6 7 8 9 10 6 H 0.000000 7 H 3.046041 0.000000 8 H 2.368361 1.751146 0.000000 9 C 4.145559 3.269291 4.636983 0.000000 10 C 4.659521 2.806761 4.448644 1.359872 0.000000 11 H 3.846783 2.650507 2.474803 4.924882 4.402444 12 H 2.596826 3.916171 4.342673 2.569866 3.683977 13 C 3.241596 3.123371 3.303975 3.838305 3.789532 14 C 2.940621 3.591366 3.931613 3.123098 3.599396 15 H 3.966243 4.209295 4.856011 2.955097 3.440005 16 H 3.099262 4.487118 4.483987 4.068780 4.680254 17 H 4.233190 4.050888 4.182782 4.658689 4.508188 18 O 4.238132 3.538461 4.813912 1.397385 2.243875 19 O 4.876258 2.567867 4.279901 2.254075 1.383928 20 C 4.717226 3.162336 4.616672 2.256965 2.240049 21 H 5.126069 3.073485 4.664184 2.229396 1.077663 22 H 4.554775 4.176373 5.394830 1.079556 2.196124 23 H 5.775442 4.189619 5.664390 2.991480 2.932959 24 H 4.320982 2.914180 4.094997 3.009649 3.025562 11 12 13 14 15 11 H 0.000000 12 H 5.029681 0.000000 13 C 2.097824 3.493064 0.000000 14 C 3.492134 2.206742 1.508656 0.000000 15 H 4.147552 2.600031 2.145580 1.103764 0.000000 16 H 4.102112 2.509236 2.139481 1.107663 1.741427 17 H 2.409814 4.392346 1.089594 2.221411 2.517944 18 O 5.712085 2.867841 4.862307 4.116405 4.156201 19 O 4.737650 4.380239 4.633118 4.599016 4.659923 20 C 5.627762 4.023446 5.294925 4.922924 5.052508 21 H 4.032876 4.302452 3.525747 3.642089 3.365544 22 H 5.467256 2.446085 4.017046 3.011902 2.551031 23 H 6.641255 4.905301 6.319187 5.904639 5.918164 24 H 5.543856 4.186712 5.450668 5.175840 5.521063 16 17 18 19 20 16 H 0.000000 17 H 2.573926 0.000000 18 O 4.948382 5.801073 0.000000 19 O 5.658640 5.445352 2.309058 0.000000 20 C 5.863604 6.232515 1.425421 1.431151 0.000000 21 H 4.738066 4.027301 3.305638 2.101377 3.247003 22 H 3.808310 4.708237 2.106803 3.279751 3.227892 23 H 6.844398 7.216486 2.073354 2.079584 1.100120 24 H 6.043467 6.458326 2.076230 2.063888 1.096649 21 22 23 24 21 H 0.000000 22 H 2.784267 0.000000 23 H 3.877331 3.813625 0.000000 24 H 3.965389 3.999100 1.805629 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.888603 -0.229256 1.513200 2 6 0 -0.824822 1.060662 0.745357 3 6 0 -2.166468 -1.154767 -0.473445 4 6 0 -1.171273 -1.453686 0.619256 5 1 0 0.041004 -0.373185 2.079486 6 1 0 -1.692219 -0.159810 2.270276 7 1 0 -0.236444 -1.812133 0.165778 8 1 0 -1.538829 -2.285141 1.236558 9 6 0 1.187788 1.065914 -0.447962 10 6 0 1.261109 0.032321 -1.328623 11 1 0 -2.622407 -2.010271 -0.971372 12 1 0 -0.477269 1.925129 1.310885 13 6 0 -2.499029 0.080961 -0.860064 14 6 0 -1.917683 1.333680 -0.252798 15 1 0 -1.550549 1.995487 -1.056240 16 1 0 -2.735587 1.914242 0.217200 17 1 0 -3.231381 0.218867 -1.654961 18 8 0 2.076895 0.829326 0.603798 19 8 0 2.004268 -1.006186 -0.795262 20 6 0 2.618886 -0.470026 0.380736 21 1 0 0.733168 -0.171708 -2.245688 22 1 0 0.966586 2.101948 -0.655673 23 1 0 3.706564 -0.397518 0.232542 24 1 0 2.388636 -1.125844 1.228985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8877049 0.8002798 0.7587351 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 636.4959299271 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 191 RedAO= T EigKep= 2.17D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.010293 0.003373 -0.003644 Ang= 1.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7859 S= 0.5178 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=339896865. 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(UB3LYP) = -501.082461103 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7853 S= 0.5175 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7853, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000246888 -0.000001068 0.000195362 2 6 0.000251042 -0.000423914 0.000083385 3 6 0.000038736 -0.000154257 0.000031387 4 6 -0.000090576 0.000128105 -0.000007526 5 1 0.000690785 0.000005341 0.000113845 6 1 0.000054525 -0.000016803 -0.000069564 7 1 0.000066614 -0.000011848 0.000026581 8 1 -0.000002517 -0.000034572 -0.000024018 9 6 -0.000496351 0.000891832 -0.000586111 10 6 -0.000148051 -0.000729586 0.000162614 11 1 -0.000006522 -0.000020525 -0.000028012 12 1 -0.000073551 -0.000099004 0.000158502 13 6 0.000012664 0.000116325 0.000063404 14 6 0.000083748 0.000008576 0.000008067 15 1 0.000067367 0.000002336 -0.000006825 16 1 -0.000025748 0.000066491 0.000006250 17 1 -0.000014686 0.000049036 -0.000022635 18 8 0.000240597 0.000218608 -0.000215741 19 8 -0.000076419 0.000009480 0.000221334 20 6 0.000356184 0.000430837 0.000008878 21 1 -0.000067020 -0.000156280 -0.000125004 22 1 0.000191678 -0.000009763 0.000086739 23 1 -0.000050552 -0.000085166 -0.000113188 24 1 -0.000755059 -0.000184180 0.000032277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891832 RMS 0.000241137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636672 RMS 0.000115240 Search for a saddle point. Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03671 -0.00029 0.00128 0.00245 0.00258 Eigenvalues --- 0.00464 0.00686 0.00777 0.00886 0.01034 Eigenvalues --- 0.01623 0.01675 0.01779 0.02105 0.02705 Eigenvalues --- 0.03017 0.03571 0.03893 0.04127 0.04199 Eigenvalues --- 0.04574 0.04626 0.04845 0.04978 0.05403 Eigenvalues --- 0.06252 0.06587 0.06702 0.07999 0.08369 Eigenvalues --- 0.08705 0.09291 0.09695 0.10259 0.10589 Eigenvalues --- 0.11580 0.12492 0.14266 0.14719 0.18319 Eigenvalues --- 0.19411 0.19652 0.22315 0.23973 0.25969 Eigenvalues --- 0.27008 0.27634 0.28468 0.28851 0.29529 Eigenvalues --- 0.29899 0.30342 0.31165 0.31237 0.31389 Eigenvalues --- 0.31697 0.32456 0.33330 0.33622 0.35431 Eigenvalues --- 0.35580 0.35656 0.36643 0.38861 0.41648 Eigenvalues --- 0.58596 Eigenvectors required to have negative eigenvalues: R5 D62 D59 D58 D64 1 0.71003 -0.21046 0.20994 0.20742 -0.20265 R19 A50 R14 D31 A25 1 0.19787 0.14119 -0.13610 -0.12613 -0.12357 RFO step: Lambda0=5.054559850D-06 Lambda=-6.13348384D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.03162037 RMS(Int)= 0.00547607 Iteration 2 RMS(Cart)= 0.00591289 RMS(Int)= 0.00073650 Iteration 3 RMS(Cart)= 0.00002121 RMS(Int)= 0.00073627 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00073627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83934 0.00014 0.00000 -0.00028 -0.00090 2.83844 R2 2.91427 0.00001 0.00000 0.00008 0.00005 2.91431 R3 2.07489 -0.00019 0.00000 -0.00137 -0.00245 2.07244 R4 2.09051 -0.00001 0.00000 -0.00031 -0.00031 2.09020 R5 4.42157 0.00043 0.00000 -0.01422 -0.01448 4.40709 R6 2.05964 0.00007 0.00000 0.00063 0.00096 2.06061 R7 2.84415 0.00008 0.00000 0.00088 0.00094 2.84509 R8 2.84952 -0.00001 0.00000 -0.00057 -0.00063 2.84888 R9 2.05945 -0.00001 0.00000 0.00005 0.00005 2.05950 R10 2.52623 -0.00014 0.00000 -0.00050 -0.00051 2.52572 R11 2.07701 -0.00007 0.00000 -0.00056 -0.00056 2.07645 R12 2.07653 -0.00004 0.00000 -0.00003 -0.00003 2.07650 R13 4.92825 0.00052 0.00000 0.27181 0.27141 5.19966 R14 2.56979 -0.00064 0.00000 0.00135 0.00163 2.57142 R15 2.64067 -0.00021 0.00000 0.00144 0.00262 2.64330 R16 2.04007 0.00009 0.00000 0.00064 0.00087 2.04093 R17 2.61525 0.00027 0.00000 0.00178 0.00206 2.61731 R18 2.03649 0.00004 0.00000 0.00013 0.00013 2.03661 R19 4.62243 0.00006 0.00000 -0.01732 -0.01719 4.60525 R20 2.85095 0.00003 0.00000 -0.00013 -0.00009 2.85086 R21 2.05904 0.00000 0.00000 -0.00001 -0.00001 2.05903 R22 2.08581 -0.00002 0.00000 0.00004 0.00004 2.08585 R23 2.09318 -0.00005 0.00000 -0.00039 -0.00039 2.09279 R24 2.69366 -0.00016 0.00000 0.00021 0.00021 2.69387 R25 2.70448 -0.00014 0.00000 -0.00211 -0.00239 2.70210 R26 2.07893 0.00007 0.00000 0.00397 0.00397 2.08290 R27 2.07237 -0.00005 0.00000 -0.00318 -0.00241 2.06995 A1 1.97488 0.00003 0.00000 0.00180 0.00187 1.97675 A2 1.91789 -0.00005 0.00000 -0.00295 -0.00412 1.91377 A3 1.90358 0.00000 0.00000 -0.00137 -0.00080 1.90278 A4 1.92845 0.00004 0.00000 0.00061 0.00121 1.92966 A5 1.88956 -0.00003 0.00000 0.00067 0.00033 1.88990 A6 1.84450 0.00001 0.00000 0.00124 0.00153 1.84604 A7 1.87452 -0.00005 0.00000 -0.00994 -0.01079 1.86373 A8 2.01451 -0.00001 0.00000 -0.00151 -0.00120 2.01331 A9 2.05311 -0.00006 0.00000 0.00255 0.00250 2.05561 A10 1.55936 0.00001 0.00000 0.00218 0.00226 1.56161 A11 1.86079 0.00008 0.00000 0.00729 0.00785 1.86863 A12 2.01727 0.00005 0.00000 -0.00091 -0.00102 2.01625 A13 2.03934 -0.00001 0.00000 -0.00024 -0.00018 2.03916 A14 2.16157 0.00007 0.00000 0.00057 0.00044 2.16201 A15 2.08222 -0.00006 0.00000 -0.00034 -0.00028 2.08195 A16 1.96453 -0.00006 0.00000 0.00138 0.00136 1.96589 A17 1.92005 0.00003 0.00000 -0.00195 -0.00182 1.91824 A18 1.91392 0.00002 0.00000 -0.00014 -0.00026 1.91366 A19 1.90393 0.00003 0.00000 0.00028 0.00014 1.90407 A20 1.91381 0.00000 0.00000 -0.00011 0.00004 1.91385 A21 1.84368 -0.00001 0.00000 0.00048 0.00048 1.84416 A22 2.25465 0.00012 0.00000 0.03088 0.02998 2.28463 A23 1.95515 0.00034 0.00000 0.01296 0.01207 1.96722 A24 1.73458 -0.00010 0.00000 -0.01863 -0.01722 1.71736 A25 1.49476 -0.00019 0.00000 -0.00009 -0.00009 1.49467 A26 1.90121 0.00000 0.00000 -0.00039 -0.00129 1.89992 A27 2.23429 -0.00006 0.00000 -0.00206 -0.00149 2.23280 A28 2.02380 0.00003 0.00000 0.00452 0.00474 2.02854 A29 1.92807 0.00001 0.00000 -0.00463 -0.00631 1.92176 A30 2.30310 -0.00010 0.00000 -0.00133 -0.00074 2.30236 A31 2.03640 0.00009 0.00000 0.00075 0.00137 2.03777 A32 1.39835 -0.00001 0.00000 0.00136 0.00118 1.39953 A33 2.15950 0.00004 0.00000 -0.00004 -0.00007 2.15944 A34 2.08885 -0.00007 0.00000 0.00006 0.00008 2.08893 A35 2.03483 0.00003 0.00000 -0.00002 -0.00001 2.03482 A36 1.97810 -0.00003 0.00000 0.00097 0.00101 1.97911 A37 1.92836 0.00006 0.00000 0.00053 0.00065 1.92900 A38 1.92820 0.00000 0.00000 -0.00200 -0.00213 1.92607 A39 1.91033 -0.00002 0.00000 -0.00009 -0.00020 1.91013 A40 1.89808 0.00000 0.00000 -0.00001 0.00007 1.89815 A41 1.81338 0.00000 0.00000 0.00055 0.00055 1.81393 A42 1.85301 0.00019 0.00000 -0.00068 -0.00417 1.84884 A43 1.84022 -0.00002 0.00000 -0.00675 -0.00991 1.83031 A44 1.88262 -0.00020 0.00000 -0.00341 -0.00665 1.87598 A45 1.91445 0.00000 0.00000 0.00225 0.00359 1.91804 A46 1.92224 -0.00007 0.00000 -0.00220 -0.00156 1.92068 A47 1.91623 -0.00008 0.00000 0.00039 0.00023 1.91646 A48 1.89799 0.00038 0.00000 0.00166 0.00388 1.90187 A49 1.92964 -0.00003 0.00000 0.00118 0.00033 1.92997 A50 1.46750 0.00018 0.00000 0.00362 0.00355 1.47105 A51 1.84280 -0.00004 0.00000 -0.11001 -0.10930 1.73350 D1 -1.27735 0.00000 0.00000 -0.01451 -0.01450 -1.29186 D2 -2.98427 0.00002 0.00000 -0.01128 -0.01108 -2.99535 D3 0.81974 0.00003 0.00000 -0.01108 -0.01107 0.80868 D4 0.88731 0.00004 0.00000 -0.01465 -0.01470 0.87261 D5 -0.81961 0.00005 0.00000 -0.01143 -0.01127 -0.83089 D6 2.98440 0.00006 0.00000 -0.01122 -0.01126 2.97314 D7 2.90167 0.00002 0.00000 -0.01558 -0.01559 2.88608 D8 1.19475 0.00004 0.00000 -0.01235 -0.01216 1.18258 D9 -1.28442 0.00005 0.00000 -0.01215 -0.01215 -1.29657 D10 -0.67420 -0.00003 0.00000 0.00640 0.00607 -0.66812 D11 1.45302 -0.00002 0.00000 0.00632 0.00588 1.45891 D12 -2.80967 0.00000 0.00000 0.00570 0.00527 -2.80440 D13 -2.83307 -0.00001 0.00000 0.00849 0.00918 -2.82389 D14 -0.70585 0.00000 0.00000 0.00841 0.00899 -0.69686 D15 1.31464 0.00002 0.00000 0.00779 0.00838 1.32302 D16 1.43792 -0.00003 0.00000 0.00630 0.00650 1.44441 D17 -2.71805 -0.00002 0.00000 0.00621 0.00631 -2.71175 D18 -0.69756 0.00000 0.00000 0.00560 0.00570 -0.69187 D19 -1.33256 0.00004 0.00000 0.01017 0.01143 -1.32113 D20 0.85886 0.00007 0.00000 0.01079 0.01174 0.87060 D21 2.89914 0.00006 0.00000 0.01258 0.01361 2.91275 D22 1.06135 0.00010 0.00000 0.01311 0.01221 1.07355 D23 -0.94462 0.00002 0.00000 0.01850 0.01836 -0.92626 D24 -2.96245 0.00003 0.00000 0.01383 0.01341 -2.94904 D25 3.09480 0.00009 0.00000 0.01084 0.01018 3.10498 D26 1.08884 0.00001 0.00000 0.01622 0.01633 1.10517 D27 -0.92899 0.00001 0.00000 0.01156 0.01139 -0.91761 D28 -1.15393 0.00016 0.00000 0.01158 0.01095 -1.14298 D29 3.12329 0.00008 0.00000 0.01697 0.01710 3.14039 D30 1.10545 0.00008 0.00000 0.01230 0.01216 1.11761 D31 2.26850 -0.00005 0.00000 -0.01209 -0.01289 2.25560 D32 0.36592 0.00000 0.00000 -0.00185 -0.00179 0.36413 D33 -1.52171 -0.00010 0.00000 -0.01095 -0.01154 -1.53325 D34 -0.51670 0.00001 0.00000 0.00885 0.00911 -0.50758 D35 -2.66794 0.00001 0.00000 0.00785 0.00814 -2.65980 D36 1.61843 -0.00002 0.00000 0.00804 0.00833 1.62676 D37 1.58757 -0.00004 0.00000 0.00326 0.00283 1.59040 D38 -0.56367 -0.00004 0.00000 0.00227 0.00185 -0.56182 D39 -2.56049 -0.00006 0.00000 0.00245 0.00204 -2.55845 D40 -2.99484 0.00004 0.00000 0.00927 0.00919 -2.98565 D41 1.13710 0.00004 0.00000 0.00828 0.00822 1.14532 D42 -0.85972 0.00001 0.00000 0.00846 0.00841 -0.85131 D43 -2.86019 0.00000 0.00000 -0.00204 -0.00196 -2.86214 D44 1.28667 -0.00001 0.00000 -0.00069 -0.00065 1.28602 D45 -0.72464 -0.00001 0.00000 -0.00136 -0.00133 -0.72597 D46 0.29257 0.00000 0.00000 -0.00040 -0.00014 0.29243 D47 -1.84376 -0.00001 0.00000 0.00096 0.00117 -1.84259 D48 2.42811 -0.00002 0.00000 0.00029 0.00049 2.42861 D49 0.00218 0.00002 0.00000 -0.00143 -0.00146 0.00072 D50 -3.13613 0.00001 0.00000 -0.00246 -0.00264 -3.13877 D51 -3.12799 0.00002 0.00000 0.00025 0.00040 -3.12759 D52 0.01689 0.00001 0.00000 -0.00077 -0.00078 0.01611 D53 0.89112 -0.00020 0.00000 -0.04931 -0.04913 0.84199 D54 -1.72399 0.00007 0.00000 0.02738 0.02702 -1.69697 D55 1.21754 0.00006 0.00000 -0.00567 -0.00610 1.21144 D56 0.17746 0.00013 0.00000 0.01150 0.01183 0.18929 D57 3.11899 0.00011 0.00000 -0.02154 -0.02129 3.09770 D58 2.77461 0.00007 0.00000 0.01721 0.01728 2.79189 D59 -0.56705 0.00006 0.00000 -0.01584 -0.01584 -0.58289 D60 1.95984 0.00019 0.00000 0.08572 0.08468 2.04452 D61 -0.08722 -0.00014 0.00000 0.08016 0.07972 -0.00750 D62 -2.75774 -0.00007 0.00000 0.07730 0.07690 -2.68085 D63 0.36699 0.00000 0.00000 -0.00190 -0.00182 0.36516 D64 2.36875 0.00026 0.00000 0.01429 0.01337 2.38212 D65 -1.34910 0.00020 0.00000 0.01890 0.01744 -1.33166 D66 -0.18987 -0.00008 0.00000 -0.09763 -0.09774 -0.28760 D67 3.11788 -0.00005 0.00000 -0.07003 -0.07011 3.04777 D68 -0.89403 -0.00005 0.00000 0.01083 0.01073 -0.88330 D69 0.09624 -0.00001 0.00000 -0.00289 -0.00315 0.09308 D70 2.25737 0.00003 0.00000 -0.00157 -0.00174 2.25563 D71 -2.05553 0.00002 0.00000 -0.00098 -0.00115 -2.05669 D72 -3.04854 0.00000 0.00000 -0.00189 -0.00201 -3.05055 D73 -0.88741 0.00004 0.00000 -0.00057 -0.00060 -0.88801 D74 1.08287 0.00003 0.00000 0.00002 -0.00001 1.08286 D75 -0.02938 0.00008 0.00000 -0.13919 -0.13902 -0.16841 D76 2.05718 -0.00014 0.00000 -0.13946 -0.14064 1.91654 D77 -2.09837 -0.00022 0.00000 -0.13793 -0.13890 -2.23727 D78 0.13108 -0.00003 0.00000 0.14511 0.14515 0.27623 D79 -1.95436 0.00014 0.00000 0.14419 0.14463 -1.80973 D80 2.21553 -0.00001 0.00000 0.14147 0.14165 2.35718 D81 0.59511 0.00001 0.00000 0.03195 0.02882 0.62393 D82 -1.46443 0.00006 0.00000 0.03636 0.03548 -1.42895 D83 2.71371 -0.00006 0.00000 0.03410 0.03250 2.74621 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.278990 0.001800 NO RMS Displacement 0.034847 0.001200 NO Predicted change in Energy=-2.719272D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819634 0.208037 1.547281 2 6 0 0.763178 -1.075324 0.768876 3 6 0 2.212515 1.116168 -0.370007 4 6 0 1.176958 1.431609 0.679217 5 1 0 -0.134160 0.367984 2.064403 6 1 0 1.581243 0.113348 2.343781 7 1 0 0.273482 1.818334 0.187734 8 1 0 1.537697 2.247257 1.321110 9 6 0 -1.201291 -1.015626 -0.486562 10 6 0 -1.227198 0.016481 -1.372952 11 1 0 2.712065 1.963824 -0.838709 12 1 0 0.376089 -1.936069 1.315052 13 6 0 2.529641 -0.123965 -0.754544 14 6 0 1.889546 -1.366461 -0.186755 15 1 0 1.539799 -2.009799 -1.012668 16 1 0 2.670422 -1.973354 0.311619 17 1 0 3.291924 -0.273714 -1.518552 18 8 0 -2.098696 -0.742985 0.551173 19 8 0 -1.932207 1.083395 -0.841035 20 6 0 -2.670176 0.527894 0.250477 21 1 0 -0.666870 0.206045 -2.273840 22 1 0 -1.006912 -2.058784 -0.687739 23 1 0 -3.727088 0.405289 -0.037267 24 1 0 -2.581450 1.193687 1.115744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502037 0.000000 3 C 2.537876 2.863611 0.000000 4 C 1.542188 2.542432 1.507565 0.000000 5 H 1.096686 2.136994 3.463093 2.183820 0.000000 6 H 1.106086 2.136000 2.961216 2.161488 1.756559 7 H 2.177087 2.991786 2.136343 1.098809 2.406569 8 H 2.173749 3.456064 2.143506 1.098836 2.622833 9 C 3.117372 2.332130 4.026438 3.606115 3.092017 10 C 3.571271 3.121068 3.747911 3.463228 3.624044 11 H 3.515258 3.952077 1.089841 2.223490 4.367581 12 H 2.201784 1.090426 3.940563 3.519508 2.475993 13 C 2.886650 2.519183 1.336551 2.511022 3.909515 14 C 2.575003 1.505555 2.510247 3.014446 3.488753 15 H 3.462770 2.156452 3.261477 3.851937 4.233717 16 H 3.116207 2.157109 3.196786 3.736219 4.052135 17 H 3.967825 3.502779 2.101440 3.494481 4.998739 18 O 3.226968 2.889319 4.784513 3.933848 2.717263 19 O 3.747390 3.810116 4.171529 3.478408 3.490896 20 C 3.736681 3.824522 4.956989 3.975042 3.122063 21 H 4.100081 3.597925 3.569841 3.690834 4.373826 22 H 3.670158 2.494422 4.532768 4.338283 3.771628 23 H 4.818961 4.796309 5.991239 5.061260 4.162637 24 H 3.567226 4.056509 5.019519 3.791147 2.751540 6 7 8 9 10 6 H 0.000000 7 H 3.043970 0.000000 8 H 2.366710 1.751215 0.000000 9 C 4.126490 3.265112 4.627757 0.000000 10 C 4.659488 2.816817 4.458584 1.360736 0.000000 11 H 3.851138 2.649800 2.474731 4.931073 4.426664 12 H 2.590520 3.921342 4.341611 2.565377 3.688950 13 C 3.248907 3.122606 3.303784 3.845351 3.809986 14 C 2.947626 3.590937 3.931465 3.125099 3.610220 15 H 3.971804 4.207033 4.854797 2.962894 3.448462 16 H 3.109714 4.487490 4.485052 4.067493 4.689207 17 H 4.241917 4.049577 4.182856 4.669520 4.530770 18 O 4.181949 3.509939 4.770503 1.398772 2.244673 19 O 4.840287 2.542354 4.250844 2.250728 1.385019 20 C 4.756925 3.214700 4.669975 2.254618 2.231423 21 H 5.136636 3.089189 4.685118 2.229898 1.077730 22 H 4.539473 4.175872 5.390037 1.080015 2.196535 23 H 5.825204 4.248751 5.740731 2.932664 2.860887 24 H 4.472496 3.066272 4.256707 3.058315 3.068130 11 12 13 14 15 11 H 0.000000 12 H 5.030372 0.000000 13 C 2.097433 3.493528 0.000000 14 C 3.491759 2.206905 1.508610 0.000000 15 H 4.146583 2.603447 2.145410 1.103784 0.000000 16 H 4.101995 2.504442 2.139337 1.107458 1.741658 17 H 2.409356 4.392588 1.089591 2.221361 2.517907 18 O 5.692277 2.851582 4.848668 4.103575 4.158012 19 O 4.726989 4.369681 4.623125 4.586466 4.653185 20 C 5.675980 4.060070 5.336018 4.956896 5.075363 21 H 4.070208 4.307733 3.554553 3.655675 3.371930 22 H 5.480416 2.436991 4.031773 3.019895 2.567823 23 H 6.673383 4.913939 6.319910 5.891352 5.875726 24 H 5.695112 4.310701 5.599771 5.314195 5.637123 16 17 18 19 20 16 H 0.000000 17 H 2.573823 0.000000 18 O 4.931093 5.793338 0.000000 19 O 5.644158 5.439882 2.302527 0.000000 20 C 5.897624 6.270461 1.425532 1.429888 0.000000 21 H 4.750989 4.058655 3.306279 2.103271 3.238672 22 H 3.811666 4.728289 2.111449 3.279170 3.215213 23 H 6.834311 7.205677 2.077609 2.080257 1.102221 24 H 6.185380 6.602220 2.074245 2.064623 1.095373 21 22 23 24 21 H 0.000000 22 H 2.785820 0.000000 23 H 3.795641 3.727482 0.000000 24 H 4.016259 4.038600 1.806514 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880425 -0.210869 1.510259 2 6 0 -0.827636 1.070710 0.728668 3 6 0 -2.174428 -1.162201 -0.454770 4 6 0 -1.172063 -1.446534 0.634804 5 1 0 0.056648 -0.343834 2.064276 6 1 0 -1.674286 -0.133342 2.276549 7 1 0 -0.240582 -1.811166 0.180088 8 1 0 -1.535776 -2.269052 1.266166 9 6 0 1.184505 1.058103 -0.450297 10 6 0 1.271389 0.023836 -1.330266 11 1 0 -2.633298 -2.024376 -0.938346 12 1 0 -0.484424 1.943296 1.285291 13 6 0 -2.508820 0.067776 -0.856899 14 6 0 -1.923674 1.328702 -0.270749 15 1 0 -1.559373 1.978017 -1.085620 16 1 0 -2.738702 1.916669 0.194533 17 1 0 -3.244838 0.194685 -1.650234 18 8 0 2.048191 0.812884 0.622306 19 8 0 1.983060 -1.022260 -0.766807 20 6 0 2.663793 -0.443622 0.349598 21 1 0 0.751228 -0.183637 -2.251075 22 1 0 0.970827 2.095060 -0.663590 23 1 0 3.727417 -0.294336 0.101994 24 1 0 2.559304 -1.108386 1.213897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8990964 0.7987045 0.7570148 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 636.5967745614 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 191 RedAO= T EigKep= 2.16D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005036 -0.001223 -0.001055 Ang= 0.61 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7853 S= 0.5175 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=339896865. 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(UB3LYP) = -501.082714761 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7854 S= 0.5175 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7854, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000441443 -0.000112333 0.000010466 2 6 0.000201484 -0.000395195 -0.000410142 3 6 0.000022546 0.000025303 0.000015959 4 6 -0.000245581 0.000030092 0.000039605 5 1 0.000144387 0.000321523 0.000435031 6 1 0.000065352 -0.000099049 0.000002115 7 1 -0.000048260 0.000015165 0.000006786 8 1 -0.000009880 -0.000031845 -0.000017836 9 6 -0.000820792 -0.000329192 -0.000179390 10 6 0.000593863 -0.000117174 0.000613024 11 1 0.000001702 -0.000019123 -0.000023079 12 1 -0.000024289 0.000124219 -0.000017052 13 6 -0.000011960 -0.000053162 -0.000003788 14 6 -0.000033123 0.000082148 0.000089036 15 1 0.000006358 -0.000035310 0.000072987 16 1 0.000002466 -0.000021410 -0.000021142 17 1 0.000000522 0.000005442 0.000005713 18 8 0.000009977 0.000392489 0.000163776 19 8 -0.001279317 0.000835548 0.000313345 20 6 0.001170831 0.000413698 -0.000102284 21 1 0.000045908 -0.000179605 -0.000111830 22 1 -0.000055325 0.000097655 0.000026961 23 1 0.000238301 -0.000477666 -0.000393253 24 1 -0.000416613 -0.000472215 -0.000515009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001279317 RMS 0.000331167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000738501 RMS 0.000172938 Search for a saddle point. Step number 5 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03669 -0.00011 0.00128 0.00243 0.00257 Eigenvalues --- 0.00464 0.00688 0.00777 0.00886 0.01036 Eigenvalues --- 0.01623 0.01674 0.01779 0.02107 0.02702 Eigenvalues --- 0.03012 0.03571 0.03892 0.04128 0.04198 Eigenvalues --- 0.04574 0.04624 0.04845 0.04978 0.05402 Eigenvalues --- 0.06246 0.06578 0.06696 0.07996 0.08369 Eigenvalues --- 0.08700 0.09292 0.09675 0.10234 0.10576 Eigenvalues --- 0.11580 0.12491 0.14251 0.14673 0.18320 Eigenvalues --- 0.19402 0.19576 0.22247 0.23890 0.25968 Eigenvalues --- 0.27001 0.27623 0.28448 0.28848 0.29529 Eigenvalues --- 0.29894 0.30342 0.30974 0.31213 0.31378 Eigenvalues --- 0.31687 0.32391 0.33327 0.33581 0.35431 Eigenvalues --- 0.35580 0.35654 0.36578 0.38827 0.41646 Eigenvalues --- 0.58597 Eigenvectors required to have negative eigenvalues: R5 D62 D59 D58 D64 1 0.70977 -0.21166 0.20932 0.20716 -0.20151 R19 A50 R14 D31 D65 1 0.19809 0.14067 -0.13577 -0.12552 0.12501 RFO step: Lambda0=6.328709226D-07 Lambda=-6.29291657D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.02813896 RMS(Int)= 0.00627946 Iteration 2 RMS(Cart)= 0.00700701 RMS(Int)= 0.00047887 Iteration 3 RMS(Cart)= 0.00002415 RMS(Int)= 0.00047845 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00047845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83844 0.00018 0.00000 -0.00017 -0.00051 2.83793 R2 2.91431 -0.00009 0.00000 -0.00043 -0.00045 2.91386 R3 2.07244 0.00030 0.00000 -0.00010 -0.00092 2.07152 R4 2.09020 0.00006 0.00000 -0.00006 -0.00006 2.09014 R5 4.40709 0.00006 0.00000 -0.01210 -0.01210 4.39499 R6 2.06061 -0.00006 0.00000 0.00023 0.00044 2.06105 R7 2.84509 -0.00015 0.00000 0.00008 0.00013 2.84522 R8 2.84888 0.00006 0.00000 -0.00008 -0.00012 2.84876 R9 2.05950 0.00000 0.00000 0.00002 0.00002 2.05952 R10 2.52572 0.00006 0.00000 0.00007 0.00006 2.52578 R11 2.07645 0.00004 0.00000 -0.00005 -0.00005 2.07640 R12 2.07650 -0.00004 0.00000 -0.00005 -0.00005 2.07645 R13 5.19966 0.00040 0.00000 0.28346 0.28303 5.48269 R14 2.57142 -0.00007 0.00000 0.00236 0.00249 2.57390 R15 2.64330 -0.00038 0.00000 0.00093 0.00164 2.64493 R16 2.04093 -0.00007 0.00000 0.00056 0.00069 2.04163 R17 2.61731 0.00057 0.00000 0.00412 0.00436 2.62166 R18 2.03661 0.00009 0.00000 0.00008 0.00008 2.03670 R19 4.60525 0.00002 0.00000 -0.01703 -0.01693 4.58831 R20 2.85086 -0.00002 0.00000 0.00004 0.00007 2.85093 R21 2.05903 0.00000 0.00000 -0.00001 -0.00001 2.05901 R22 2.08585 -0.00004 0.00000 -0.00001 -0.00001 2.08584 R23 2.09279 0.00000 0.00000 -0.00010 -0.00010 2.09269 R24 2.69387 -0.00034 0.00000 -0.00066 -0.00059 2.69328 R25 2.70210 -0.00067 0.00000 -0.00530 -0.00536 2.69673 R26 2.08290 -0.00007 0.00000 0.00269 0.00269 2.08559 R27 2.06995 -0.00050 0.00000 -0.00408 -0.00360 2.06636 A1 1.97675 -0.00001 0.00000 0.00010 0.00018 1.97694 A2 1.91377 -0.00004 0.00000 0.00027 -0.00058 1.91319 A3 1.90278 0.00000 0.00000 -0.00119 -0.00082 1.90196 A4 1.92966 -0.00007 0.00000 -0.00122 -0.00079 1.92887 A5 1.88990 0.00007 0.00000 0.00111 0.00088 1.89078 A6 1.84604 0.00005 0.00000 0.00100 0.00122 1.84725 A7 1.86373 -0.00007 0.00000 -0.00524 -0.00570 1.85804 A8 2.01331 -0.00005 0.00000 -0.00095 -0.00073 2.01258 A9 2.05561 0.00003 0.00000 0.00021 0.00014 2.05575 A10 1.56161 0.00004 0.00000 0.00248 0.00251 1.56412 A11 1.86863 0.00001 0.00000 0.00472 0.00505 1.87369 A12 2.01625 0.00003 0.00000 -0.00051 -0.00057 2.01568 A13 2.03916 0.00002 0.00000 0.00043 0.00048 2.03964 A14 2.16201 0.00002 0.00000 -0.00024 -0.00032 2.16168 A15 2.08195 -0.00004 0.00000 -0.00020 -0.00016 2.08179 A16 1.96589 -0.00007 0.00000 0.00020 0.00018 1.96607 A17 1.91824 0.00002 0.00000 -0.00127 -0.00118 1.91706 A18 1.91366 0.00000 0.00000 -0.00016 -0.00023 1.91343 A19 1.90407 0.00004 0.00000 0.00113 0.00103 1.90510 A20 1.91385 0.00003 0.00000 -0.00002 0.00008 1.91393 A21 1.84416 -0.00001 0.00000 0.00013 0.00012 1.84428 A22 2.28463 -0.00026 0.00000 0.00965 0.00874 2.29337 A23 1.96722 -0.00011 0.00000 0.00233 0.00181 1.96903 A24 1.71736 0.00017 0.00000 -0.00873 -0.00771 1.70965 A25 1.49467 -0.00006 0.00000 -0.00286 -0.00290 1.49176 A26 1.89992 -0.00010 0.00000 -0.00138 -0.00209 1.89783 A27 2.23280 0.00007 0.00000 0.00168 0.00205 2.23485 A28 2.02854 0.00004 0.00000 0.00449 0.00465 2.03319 A29 1.92176 0.00027 0.00000 -0.00287 -0.00371 1.91806 A30 2.30236 -0.00027 0.00000 -0.00082 -0.00041 2.30195 A31 2.03777 0.00005 0.00000 0.00337 0.00380 2.04157 A32 1.39953 -0.00004 0.00000 -0.00043 -0.00052 1.39901 A33 2.15944 0.00002 0.00000 -0.00011 -0.00012 2.15932 A34 2.08893 -0.00002 0.00000 0.00024 0.00025 2.08917 A35 2.03482 -0.00001 0.00000 -0.00013 -0.00012 2.03469 A36 1.97911 -0.00005 0.00000 0.00039 0.00044 1.97955 A37 1.92900 -0.00001 0.00000 0.00010 0.00016 1.92916 A38 1.92607 0.00002 0.00000 -0.00097 -0.00106 1.92501 A39 1.91013 0.00003 0.00000 0.00055 0.00049 1.91062 A40 1.89815 0.00004 0.00000 0.00023 0.00026 1.89841 A41 1.81393 -0.00003 0.00000 -0.00036 -0.00035 1.81358 A42 1.84884 -0.00018 0.00000 -0.00722 -0.00961 1.83922 A43 1.83031 -0.00069 0.00000 -0.01256 -0.01418 1.81613 A44 1.87598 0.00074 0.00000 -0.00312 -0.00515 1.87082 A45 1.91804 -0.00047 0.00000 -0.00033 0.00058 1.91863 A46 1.92068 -0.00018 0.00000 -0.00363 -0.00314 1.91754 A47 1.91646 -0.00033 0.00000 -0.00259 -0.00269 1.91377 A48 1.90187 -0.00013 0.00000 0.00466 0.00583 1.90770 A49 1.92997 0.00038 0.00000 0.00480 0.00431 1.93428 A50 1.47105 0.00005 0.00000 0.00470 0.00471 1.47575 A51 1.73350 0.00007 0.00000 -0.08653 -0.08636 1.64715 D1 -1.29186 0.00012 0.00000 -0.00351 -0.00350 -1.29536 D2 -2.99535 0.00013 0.00000 -0.00334 -0.00321 -2.99856 D3 0.80868 0.00011 0.00000 -0.00131 -0.00129 0.80739 D4 0.87261 0.00000 0.00000 -0.00482 -0.00484 0.86777 D5 -0.83089 0.00001 0.00000 -0.00465 -0.00454 -0.83543 D6 2.97314 -0.00001 0.00000 -0.00263 -0.00262 2.97052 D7 2.88608 0.00004 0.00000 -0.00414 -0.00416 2.88192 D8 1.18258 0.00005 0.00000 -0.00397 -0.00386 1.17872 D9 -1.29657 0.00003 0.00000 -0.00194 -0.00194 -1.29852 D10 -0.66812 -0.00005 0.00000 -0.00065 -0.00089 -0.66901 D11 1.45891 -0.00004 0.00000 0.00002 -0.00029 1.45862 D12 -2.80440 -0.00004 0.00000 -0.00064 -0.00095 -2.80535 D13 -2.82389 0.00006 0.00000 -0.00015 0.00034 -2.82355 D14 -0.69686 0.00007 0.00000 0.00052 0.00094 -0.69592 D15 1.32302 0.00007 0.00000 -0.00014 0.00028 1.32330 D16 1.44441 -0.00001 0.00000 -0.00132 -0.00119 1.44322 D17 -2.71175 0.00000 0.00000 -0.00065 -0.00060 -2.71234 D18 -0.69187 0.00000 0.00000 -0.00131 -0.00125 -0.69312 D19 -1.32113 0.00017 0.00000 0.02585 0.02663 -1.29450 D20 0.87060 0.00008 0.00000 0.02530 0.02589 0.89649 D21 2.91275 0.00017 0.00000 0.02656 0.02722 2.93997 D22 1.07355 -0.00001 0.00000 0.00714 0.00659 1.08014 D23 -0.92626 0.00005 0.00000 0.01250 0.01240 -0.91386 D24 -2.94904 0.00002 0.00000 0.00821 0.00793 -2.94111 D25 3.10498 -0.00006 0.00000 0.00624 0.00585 3.11083 D26 1.10517 0.00000 0.00000 0.01159 0.01166 1.11683 D27 -0.91761 -0.00003 0.00000 0.00731 0.00719 -0.91042 D28 -1.14298 -0.00001 0.00000 0.00722 0.00685 -1.13613 D29 3.14039 0.00004 0.00000 0.01257 0.01266 -3.13013 D30 1.11761 0.00001 0.00000 0.00829 0.00818 1.12580 D31 2.25560 -0.00007 0.00000 -0.00543 -0.00585 2.24975 D32 0.36413 0.00000 0.00000 -0.00067 -0.00063 0.36350 D33 -1.53325 -0.00004 0.00000 -0.00712 -0.00745 -1.54071 D34 -0.50758 -0.00003 0.00000 0.00234 0.00250 -0.50509 D35 -2.65980 -0.00002 0.00000 0.00125 0.00141 -2.65839 D36 1.62676 0.00000 0.00000 0.00220 0.00236 1.62912 D37 1.59040 -0.00008 0.00000 -0.00066 -0.00089 1.58951 D38 -0.56182 -0.00008 0.00000 -0.00175 -0.00197 -0.56379 D39 -2.55845 -0.00005 0.00000 -0.00080 -0.00102 -2.55947 D40 -2.98565 -0.00002 0.00000 0.00453 0.00448 -2.98117 D41 1.14532 -0.00002 0.00000 0.00344 0.00340 1.14872 D42 -0.85131 0.00001 0.00000 0.00438 0.00435 -0.84696 D43 -2.86214 0.00002 0.00000 0.00097 0.00102 -2.86112 D44 1.28602 0.00001 0.00000 0.00165 0.00168 1.28769 D45 -0.72597 -0.00001 0.00000 0.00088 0.00091 -0.72507 D46 0.29243 0.00003 0.00000 0.00132 0.00149 0.29392 D47 -1.84259 0.00003 0.00000 0.00201 0.00214 -1.84045 D48 2.42861 0.00001 0.00000 0.00124 0.00137 2.42997 D49 0.00072 0.00002 0.00000 -0.00012 -0.00014 0.00058 D50 -3.13877 -0.00001 0.00000 -0.00039 -0.00050 -3.13927 D51 -3.12759 0.00004 0.00000 0.00023 0.00033 -3.12726 D52 0.01611 0.00001 0.00000 -0.00003 -0.00003 0.01608 D53 0.84199 -0.00029 0.00000 -0.05560 -0.05579 0.78620 D54 -1.69697 -0.00031 0.00000 -0.00297 -0.00332 -1.70029 D55 1.21144 -0.00001 0.00000 -0.00428 -0.00461 1.20683 D56 0.18929 -0.00022 0.00000 -0.01299 -0.01277 0.17653 D57 3.09770 0.00008 0.00000 -0.01430 -0.01405 3.08365 D58 2.79189 -0.00017 0.00000 -0.00205 -0.00211 2.78978 D59 -0.58289 0.00013 0.00000 -0.00336 -0.00339 -0.58628 D60 2.04452 0.00008 0.00000 0.07639 0.07558 2.12010 D61 -0.00750 0.00016 0.00000 0.07832 0.07781 0.07031 D62 -2.68085 0.00010 0.00000 0.06953 0.06914 -2.61171 D63 0.36516 0.00000 0.00000 -0.00085 -0.00080 0.36437 D64 2.38212 -0.00018 0.00000 0.00029 -0.00025 2.38186 D65 -1.33166 -0.00017 0.00000 0.01034 0.00932 -1.32234 D66 -0.28760 0.00024 0.00000 -0.05729 -0.05726 -0.34487 D67 3.04777 0.00005 0.00000 -0.05573 -0.05575 2.99202 D68 -0.88330 -0.00004 0.00000 0.00637 0.00627 -0.87703 D69 0.09308 -0.00002 0.00000 -0.00169 -0.00185 0.09123 D70 2.25563 -0.00004 0.00000 -0.00086 -0.00096 2.25467 D71 -2.05669 -0.00003 0.00000 -0.00088 -0.00098 -2.05767 D72 -3.05055 0.00001 0.00000 -0.00143 -0.00150 -3.05206 D73 -0.88801 -0.00001 0.00000 -0.00060 -0.00061 -0.88862 D74 1.08286 -0.00001 0.00000 -0.00062 -0.00064 1.08222 D75 -0.16841 -0.00015 0.00000 -0.11372 -0.11372 -0.28213 D76 1.91654 -0.00038 0.00000 -0.11887 -0.11967 1.79686 D77 -2.23727 -0.00032 0.00000 -0.11546 -0.11597 -2.35324 D78 0.27623 -0.00009 0.00000 0.10523 0.10532 0.38155 D79 -1.80973 0.00023 0.00000 0.10894 0.10916 -1.70057 D80 2.35718 0.00005 0.00000 0.10170 0.10184 2.45902 D81 0.62393 0.00026 0.00000 0.01991 0.01766 0.64159 D82 -1.42895 -0.00046 0.00000 0.02304 0.02229 -1.40667 D83 2.74621 -0.00020 0.00000 0.02026 0.01914 2.76535 Item Value Threshold Converged? Maximum Force 0.000739 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.257823 0.001800 NO RMS Displacement 0.032469 0.001200 NO Predicted change in Energy=-2.716489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837330 0.205967 1.548832 2 6 0 0.770987 -1.075645 0.768851 3 6 0 2.224278 1.111912 -0.373648 4 6 0 1.195061 1.429357 0.681103 5 1 0 -0.113155 0.369284 2.069945 6 1 0 1.602611 0.105606 2.341062 7 1 0 0.289916 1.819725 0.195666 8 1 0 1.561900 2.242462 1.322718 9 6 0 -1.201309 -0.997064 -0.461143 10 6 0 -1.228782 0.034702 -1.349899 11 1 0 2.725656 1.958171 -0.842943 12 1 0 0.385960 -1.936036 1.317506 13 6 0 2.533492 -0.128839 -0.762721 14 6 0 1.889848 -1.369505 -0.194840 15 1 0 1.531939 -2.009002 -1.020231 16 1 0 2.669944 -1.982143 0.297566 17 1 0 3.291149 -0.280688 -1.530893 18 8 0 -2.075326 -0.706153 0.592638 19 8 0 -1.923154 1.106450 -0.807801 20 6 0 -2.702897 0.522465 0.234999 21 1 0 -0.675028 0.218980 -2.255986 22 1 0 -1.018047 -2.042951 -0.660541 23 1 0 -3.726344 0.329739 -0.130306 24 1 0 -2.717884 1.196476 1.095903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501766 0.000000 3 C 2.537772 2.864047 0.000000 4 C 1.541949 2.542159 1.507500 0.000000 5 H 1.096199 2.135971 3.462114 2.182674 0.000000 6 H 1.106054 2.135135 2.961211 2.161915 1.756954 7 H 2.175991 2.990509 2.137024 1.098783 2.403990 8 H 2.173347 3.455741 2.143489 1.098808 2.621631 9 C 3.105372 2.325728 4.023690 3.596503 3.075287 10 C 3.563817 3.117860 3.746608 3.456161 3.612741 11 H 3.515193 3.952550 1.089849 2.223754 4.366729 12 H 2.201232 1.090660 3.940736 3.519306 2.475839 13 C 2.886579 2.519639 1.336583 2.510776 3.908563 14 C 2.574937 1.505624 2.510228 3.013906 3.487787 15 H 3.462464 2.156622 3.261519 3.851017 4.232229 16 H 3.116403 2.156360 3.197237 3.736404 4.051689 17 H 3.967716 3.503142 2.101611 3.494391 4.997778 18 O 3.198412 2.875600 4.767144 3.906873 2.681252 19 O 3.739634 3.808644 4.170097 3.470500 3.478639 20 C 3.789398 3.860936 4.999495 4.026853 3.177618 21 H 4.094391 3.593975 3.570224 3.686291 4.364856 22 H 3.658058 2.485857 4.533005 4.330678 3.754099 23 H 4.864354 4.796829 6.006738 5.107619 4.230579 24 H 3.718306 4.176329 5.156714 3.941755 2.901313 6 7 8 9 10 6 H 0.000000 7 H 3.043698 0.000000 8 H 2.367453 1.751255 0.000000 9 C 4.114633 3.254144 4.616493 0.000000 10 C 4.652420 2.807405 4.450280 1.362051 0.000000 11 H 3.851118 2.651547 2.474922 4.929527 4.426547 12 H 2.587704 3.920904 4.340818 2.562164 3.688665 13 C 3.248842 3.122345 3.303954 3.846232 3.811329 14 C 2.947755 3.589354 3.931518 3.124881 3.609960 15 H 3.971757 4.204780 4.854405 2.967700 3.450650 16 H 3.110269 4.486549 4.486199 4.066033 4.688483 17 H 4.241748 4.049709 4.183263 4.673301 4.534535 18 O 4.152489 3.483105 4.738856 1.399639 2.244762 19 O 4.831982 2.532467 4.239721 2.250778 1.387324 20 C 4.811099 3.262111 4.725465 2.246853 2.218745 21 H 5.131603 3.082872 4.680325 2.230964 1.077774 22 H 4.527004 4.167028 5.380911 1.080382 2.199151 23 H 5.878406 4.296122 5.808210 2.871526 2.795044 24 H 4.626781 3.200895 4.411585 3.088043 3.090161 11 12 13 14 15 11 H 0.000000 12 H 5.030562 0.000000 13 C 2.097372 3.493593 0.000000 14 C 3.491710 2.206768 1.508648 0.000000 15 H 4.146667 2.604535 2.145795 1.103777 0.000000 16 H 4.102431 2.501797 2.139525 1.107403 1.741369 17 H 2.409470 4.392457 1.089583 2.221307 2.518465 18 O 5.675292 2.845343 4.838543 4.096677 4.160664 19 O 4.726320 4.371002 4.624896 4.587489 4.657128 20 C 5.717727 4.093542 5.370234 4.985741 5.090949 21 H 4.072606 4.305768 3.556040 3.653792 3.370712 22 H 5.482477 2.428031 4.035801 3.020969 2.575452 23 H 6.692379 4.913343 6.308390 5.867981 5.823334 24 H 5.828502 4.415381 5.726072 5.429684 5.728360 16 17 18 19 20 16 H 0.000000 17 H 2.573735 0.000000 18 O 4.922684 5.787009 0.000000 19 O 5.644271 5.443894 2.295630 0.000000 20 C 5.928272 6.300161 1.425220 1.427049 0.000000 21 H 4.749149 4.062756 3.306262 2.107763 3.226355 22 H 3.810898 4.736270 2.115497 3.280188 3.197197 23 H 6.814718 7.181885 2.078841 2.076962 1.103645 24 H 6.306319 6.722392 2.070303 2.064894 1.093468 21 22 23 24 21 H 0.000000 22 H 2.789165 0.000000 23 H 3.720392 3.639462 0.000000 24 H 4.045235 4.058132 1.808815 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.884949 -0.179434 1.512234 2 6 0 -0.833334 1.085824 0.704917 3 6 0 -2.177692 -1.172851 -0.432561 4 6 0 -1.174622 -1.432962 0.662314 5 1 0 0.052356 -0.300073 2.067714 6 1 0 -1.678983 -0.086208 2.276547 7 1 0 -0.241894 -1.804543 0.215917 8 1 0 -1.536660 -2.242938 1.310579 9 6 0 1.180325 1.043713 -0.458017 10 6 0 1.270073 -0.006309 -1.320909 11 1 0 -2.636085 -2.045260 -0.897911 12 1 0 -0.494262 1.970358 1.245442 13 6 0 -2.512959 0.048162 -0.860553 14 6 0 -1.928238 1.321503 -0.301336 15 1 0 -1.563497 1.953590 -1.129438 16 1 0 -2.743329 1.919395 0.150872 17 1 0 -3.249050 0.158055 -1.656346 18 8 0 2.027550 0.805055 0.630212 19 8 0 1.979637 -1.042513 -0.731446 20 6 0 2.705318 -0.410263 0.322175 21 1 0 0.752918 -0.228759 -2.239965 22 1 0 0.970738 2.078360 -0.687806 23 1 0 3.733736 -0.192667 -0.014041 24 1 0 2.712990 -1.063937 1.198716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9111605 0.7963273 0.7546219 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 636.6661441466 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 191 RedAO= T EigKep= 2.15D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.009514 -0.000412 -0.001213 Ang= 1.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7853 S= 0.5175 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=339896865. 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(UB3LYP) = -501.082907039 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7852 S= 0.5175 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7852, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000553667 -0.000024961 0.000075462 2 6 0.000078060 -0.000315390 -0.000276667 3 6 -0.000007596 -0.000027080 -0.000013011 4 6 -0.000180079 0.000049906 0.000012276 5 1 -0.000033350 0.000316419 0.000459671 6 1 0.000072892 -0.000099157 -0.000009017 7 1 -0.000023442 -0.000012615 0.000062144 8 1 0.000008326 -0.000013625 -0.000022062 9 6 -0.000039437 -0.000179650 0.000191069 10 6 0.000134323 -0.000141105 0.000455871 11 1 0.000003845 -0.000015710 -0.000016417 12 1 0.000017467 0.000175564 -0.000082430 13 6 -0.000055391 -0.000028763 -0.000025935 14 6 -0.000079497 0.000019996 0.000008679 15 1 -0.000019070 -0.000022374 0.000045937 16 1 -0.000008229 -0.000011680 -0.000002087 17 1 0.000002772 -0.000002070 0.000006892 18 8 -0.001007513 0.000277971 -0.000209376 19 8 -0.000882013 0.000624765 -0.000262010 20 6 0.001063521 -0.000115877 0.000477822 21 1 0.000090590 -0.000077581 -0.000056704 22 1 -0.000037499 0.000264194 -0.000141978 23 1 0.000461598 -0.000456734 -0.000254259 24 1 -0.000113945 -0.000184446 -0.000423870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063521 RMS 0.000283847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000741749 RMS 0.000163624 Search for a saddle point. Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03668 0.00079 0.00129 0.00247 0.00257 Eigenvalues --- 0.00466 0.00690 0.00777 0.00886 0.01036 Eigenvalues --- 0.01623 0.01674 0.01779 0.02114 0.02696 Eigenvalues --- 0.03005 0.03570 0.03890 0.04127 0.04198 Eigenvalues --- 0.04573 0.04619 0.04843 0.04977 0.05400 Eigenvalues --- 0.06236 0.06565 0.06689 0.07991 0.08369 Eigenvalues --- 0.08690 0.09292 0.09647 0.10225 0.10560 Eigenvalues --- 0.11579 0.12491 0.14227 0.14622 0.18318 Eigenvalues --- 0.19374 0.19513 0.22172 0.23764 0.25964 Eigenvalues --- 0.26988 0.27606 0.28417 0.28844 0.29528 Eigenvalues --- 0.29878 0.30340 0.30700 0.31199 0.31373 Eigenvalues --- 0.31678 0.32308 0.33324 0.33541 0.35431 Eigenvalues --- 0.35580 0.35652 0.36513 0.38796 0.41646 Eigenvalues --- 0.58596 Eigenvectors required to have negative eigenvalues: R5 D62 D59 D58 D64 1 0.70900 -0.21304 0.20941 0.20772 -0.20132 R19 A50 R14 D65 D31 1 0.19857 0.14001 -0.13563 0.12696 -0.12548 RFO step: Lambda0=1.688555468D-08 Lambda=-1.85828812D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02293665 RMS(Int)= 0.00507753 Iteration 2 RMS(Cart)= 0.00591922 RMS(Int)= 0.00022949 Iteration 3 RMS(Cart)= 0.00001383 RMS(Int)= 0.00022924 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83793 0.00026 0.00000 0.00304 0.00347 2.84139 R2 2.91386 -0.00007 0.00000 -0.00083 -0.00079 2.91307 R3 2.07152 0.00040 0.00000 0.00180 0.00196 2.07348 R4 2.09014 0.00005 0.00000 0.00052 0.00052 2.09066 R5 4.39499 -0.00002 0.00000 0.00282 0.00286 4.39785 R6 2.06105 -0.00014 0.00000 -0.00044 -0.00042 2.06063 R7 2.84522 -0.00016 0.00000 0.00029 0.00030 2.84552 R8 2.84876 0.00006 0.00000 0.00039 0.00037 2.84914 R9 2.05952 0.00000 0.00000 -0.00002 -0.00002 2.05950 R10 2.52578 0.00003 0.00000 0.00008 0.00003 2.52580 R11 2.07640 -0.00001 0.00000 0.00034 0.00034 2.07674 R12 2.07645 -0.00002 0.00000 -0.00007 -0.00007 2.07638 R13 5.48269 0.00031 0.00000 0.26846 0.26874 5.75143 R14 2.57390 -0.00008 0.00000 0.00107 0.00106 2.57497 R15 2.64493 -0.00008 0.00000 -0.00057 -0.00092 2.64401 R16 2.04163 -0.00025 0.00000 -0.00055 -0.00062 2.04101 R17 2.62166 0.00015 0.00000 0.00235 0.00256 2.62422 R18 2.03670 0.00008 0.00000 0.00016 0.00016 2.03686 R19 4.58831 0.00004 0.00000 -0.00879 -0.00897 4.57934 R20 2.85093 -0.00004 0.00000 0.00035 0.00031 2.85124 R21 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R22 2.08584 -0.00001 0.00000 -0.00033 -0.00033 2.08550 R23 2.09269 0.00000 0.00000 0.00021 0.00021 2.09290 R24 2.69328 -0.00070 0.00000 -0.00572 -0.00634 2.68694 R25 2.69673 -0.00026 0.00000 -0.00076 -0.00061 2.69612 R26 2.08559 -0.00026 0.00000 -0.00018 -0.00018 2.08541 R27 2.06636 -0.00024 0.00000 -0.00392 -0.00416 2.06219 A1 1.97694 -0.00007 0.00000 -0.00350 -0.00356 1.97337 A2 1.91319 -0.00003 0.00000 0.01122 0.01218 1.92537 A3 1.90196 0.00001 0.00000 -0.00376 -0.00408 1.89788 A4 1.92887 -0.00004 0.00000 -0.00429 -0.00511 1.92376 A5 1.89078 0.00008 0.00000 0.00065 0.00082 1.89160 A6 1.84725 0.00006 0.00000 -0.00030 -0.00024 1.84701 A7 1.85804 0.00006 0.00000 0.01532 0.01562 1.87365 A8 2.01258 -0.00003 0.00000 0.00091 0.00106 2.01364 A9 2.05575 0.00005 0.00000 -0.00737 -0.00762 2.04813 A10 1.56412 0.00004 0.00000 0.00135 0.00111 1.56523 A11 1.87369 -0.00014 0.00000 -0.00796 -0.00790 1.86579 A12 2.01568 0.00000 0.00000 0.00143 0.00145 2.01713 A13 2.03964 0.00001 0.00000 0.00091 0.00090 2.04054 A14 2.16168 0.00003 0.00000 -0.00084 -0.00082 2.16086 A15 2.08179 -0.00004 0.00000 -0.00004 -0.00005 2.08173 A16 1.96607 -0.00004 0.00000 -0.00221 -0.00219 1.96388 A17 1.91706 -0.00002 0.00000 -0.00112 -0.00120 1.91586 A18 1.91343 0.00001 0.00000 0.00074 0.00081 1.91423 A19 1.90510 0.00002 0.00000 0.00279 0.00289 1.90799 A20 1.91393 0.00003 0.00000 -0.00046 -0.00057 1.91336 A21 1.84428 0.00000 0.00000 0.00043 0.00043 1.84472 A22 2.29337 -0.00039 0.00000 -0.03818 -0.03868 2.25469 A23 1.96903 -0.00008 0.00000 0.00391 0.00394 1.97297 A24 1.70965 0.00025 0.00000 0.00908 0.00893 1.71857 A25 1.49176 -0.00002 0.00000 -0.01013 -0.01003 1.48173 A26 1.89783 -0.00005 0.00000 -0.00131 -0.00122 1.89661 A27 2.23485 -0.00006 0.00000 -0.00038 -0.00030 2.23455 A28 2.03319 0.00006 0.00000 0.00108 0.00088 2.03407 A29 1.91806 0.00025 0.00000 0.00102 0.00070 1.91875 A30 2.30195 -0.00019 0.00000 -0.00225 -0.00209 2.29986 A31 2.04157 -0.00002 0.00000 0.00237 0.00252 2.04409 A32 1.39901 -0.00007 0.00000 -0.00449 -0.00432 1.39468 A33 2.15932 0.00002 0.00000 -0.00023 -0.00024 2.15908 A34 2.08917 -0.00001 0.00000 0.00022 0.00022 2.08939 A35 2.03469 -0.00001 0.00000 0.00002 0.00002 2.03472 A36 1.97955 -0.00004 0.00000 -0.00093 -0.00086 1.97869 A37 1.92916 -0.00002 0.00000 0.00035 0.00025 1.92941 A38 1.92501 0.00001 0.00000 0.00018 0.00024 1.92525 A39 1.91062 0.00002 0.00000 0.00062 0.00064 1.91126 A40 1.89841 0.00005 0.00000 -0.00002 -0.00009 1.89832 A41 1.81358 -0.00001 0.00000 -0.00011 -0.00010 1.81348 A42 1.83922 -0.00024 0.00000 -0.00355 -0.00363 1.83559 A43 1.81613 -0.00060 0.00000 -0.00783 -0.00799 1.80814 A44 1.87082 0.00074 0.00000 0.00216 0.00206 1.87288 A45 1.91863 -0.00055 0.00000 -0.00547 -0.00541 1.91322 A46 1.91754 -0.00004 0.00000 -0.00001 -0.00047 1.91707 A47 1.91377 -0.00036 0.00000 -0.00525 -0.00520 1.90856 A48 1.90770 -0.00023 0.00000 0.00235 0.00273 1.91043 A49 1.93428 0.00044 0.00000 0.00609 0.00614 1.94042 A50 1.47575 0.00003 0.00000 0.00678 0.00668 1.48243 A51 1.64715 0.00010 0.00000 -0.02212 -0.02218 1.62496 D1 -1.29536 0.00018 0.00000 0.02613 0.02596 -1.26940 D2 -2.99856 0.00011 0.00000 0.01631 0.01614 -2.98242 D3 0.80739 0.00008 0.00000 0.02297 0.02285 0.83024 D4 0.86777 0.00005 0.00000 0.02653 0.02595 0.89372 D5 -0.83543 -0.00002 0.00000 0.01671 0.01613 -0.81929 D6 2.97052 -0.00005 0.00000 0.02336 0.02285 2.99337 D7 2.88192 0.00011 0.00000 0.03024 0.03008 2.91200 D8 1.17872 0.00005 0.00000 0.02043 0.02026 1.19898 D9 -1.29852 0.00001 0.00000 0.02708 0.02698 -1.27154 D10 -0.66901 -0.00001 0.00000 -0.01393 -0.01377 -0.68278 D11 1.45862 -0.00001 0.00000 -0.01266 -0.01242 1.44620 D12 -2.80535 -0.00002 0.00000 -0.01236 -0.01212 -2.81747 D13 -2.82355 0.00011 0.00000 -0.02282 -0.02323 -2.84678 D14 -0.69592 0.00011 0.00000 -0.02155 -0.02188 -0.71781 D15 1.32330 0.00010 0.00000 -0.02124 -0.02158 1.30171 D16 1.44322 0.00002 0.00000 -0.02048 -0.02063 1.42259 D17 -2.71234 0.00001 0.00000 -0.01922 -0.01928 -2.73162 D18 -0.69312 0.00000 0.00000 -0.01891 -0.01898 -0.71210 D19 -1.29450 0.00025 0.00000 0.05407 0.05349 -1.24102 D20 0.89649 0.00011 0.00000 0.05459 0.05400 0.95049 D21 2.93997 0.00022 0.00000 0.05299 0.05224 2.99221 D22 1.08014 0.00004 0.00000 -0.00671 -0.00710 1.07305 D23 -0.91386 0.00000 0.00000 -0.01132 -0.01181 -0.92567 D24 -2.94111 -0.00006 0.00000 -0.01105 -0.01129 -2.95240 D25 3.11083 0.00003 0.00000 -0.00318 -0.00335 3.10749 D26 1.11683 -0.00002 0.00000 -0.00779 -0.00806 1.10877 D27 -0.91042 -0.00007 0.00000 -0.00752 -0.00754 -0.91797 D28 -1.13613 0.00003 0.00000 -0.00238 -0.00261 -1.13874 D29 -3.13013 -0.00002 0.00000 -0.00699 -0.00732 -3.13746 D30 1.12580 -0.00007 0.00000 -0.00672 -0.00680 1.11900 D31 2.24975 0.00006 0.00000 0.02074 0.02098 2.27073 D32 0.36350 -0.00002 0.00000 0.00284 0.00282 0.36632 D33 -1.54071 0.00011 0.00000 0.01084 0.01088 -1.52983 D34 -0.50509 -0.00004 0.00000 -0.01850 -0.01856 -0.52364 D35 -2.65839 -0.00002 0.00000 -0.01889 -0.01895 -2.67734 D36 1.62912 0.00000 0.00000 -0.01906 -0.01911 1.61001 D37 1.58951 -0.00004 0.00000 -0.00958 -0.00938 1.58013 D38 -0.56379 -0.00002 0.00000 -0.00997 -0.00977 -0.57356 D39 -2.55947 0.00000 0.00000 -0.01014 -0.00993 -2.56940 D40 -2.98117 -0.00006 0.00000 -0.01164 -0.01168 -2.99285 D41 1.14872 -0.00004 0.00000 -0.01202 -0.01207 1.13664 D42 -0.84696 -0.00002 0.00000 -0.01220 -0.01223 -0.85919 D43 -2.86112 0.00000 0.00000 0.00348 0.00344 -2.85768 D44 1.28769 0.00003 0.00000 0.00440 0.00438 1.29208 D45 -0.72507 0.00001 0.00000 0.00258 0.00256 -0.72250 D46 0.29392 0.00002 0.00000 0.00067 0.00050 0.29442 D47 -1.84045 0.00005 0.00000 0.00159 0.00145 -1.83900 D48 2.42997 0.00003 0.00000 -0.00023 -0.00037 2.42961 D49 0.00058 0.00002 0.00000 0.00337 0.00341 0.00399 D50 -3.13927 0.00000 0.00000 0.00346 0.00358 -3.13568 D51 -3.12726 0.00004 0.00000 0.00049 0.00041 -3.12686 D52 0.01608 0.00002 0.00000 0.00058 0.00058 0.01666 D53 0.78620 -0.00015 0.00000 -0.06853 -0.06822 0.71798 D54 -1.70029 -0.00025 0.00000 -0.02272 -0.02259 -1.72288 D55 1.20683 -0.00008 0.00000 -0.01618 -0.01607 1.19076 D56 0.17653 -0.00002 0.00000 -0.01073 -0.01069 0.16584 D57 3.08365 0.00015 0.00000 -0.00419 -0.00417 3.07948 D58 2.78978 -0.00012 0.00000 -0.01173 -0.01182 2.77796 D59 -0.58628 0.00005 0.00000 -0.00519 -0.00530 -0.59158 D60 2.12010 -0.00010 0.00000 0.03393 0.03389 2.15399 D61 0.07031 -0.00011 0.00000 0.02591 0.02585 0.09617 D62 -2.61171 0.00002 0.00000 0.02717 0.02714 -2.58457 D63 0.36437 -0.00001 0.00000 0.00263 0.00266 0.36703 D64 2.38186 -0.00014 0.00000 -0.00080 -0.00060 2.38127 D65 -1.32234 -0.00028 0.00000 -0.00250 -0.00235 -1.32470 D66 -0.34487 0.00025 0.00000 -0.00800 -0.00793 -0.35280 D67 2.99202 0.00014 0.00000 -0.01278 -0.01272 2.97929 D68 -0.87703 -0.00006 0.00000 -0.00930 -0.00938 -0.88641 D69 0.09123 0.00000 0.00000 0.00630 0.00647 0.09771 D70 2.25467 -0.00004 0.00000 0.00655 0.00666 2.26133 D71 -2.05767 -0.00002 0.00000 0.00673 0.00683 -2.05084 D72 -3.05206 0.00002 0.00000 0.00621 0.00630 -3.04576 D73 -0.88862 -0.00002 0.00000 0.00646 0.00649 -0.88213 D74 1.08222 0.00000 0.00000 0.00664 0.00666 1.08888 D75 -0.28213 0.00009 0.00000 -0.03211 -0.03218 -0.31430 D76 1.79686 -0.00020 0.00000 -0.04019 -0.04020 1.75666 D77 -2.35324 -0.00005 0.00000 -0.03617 -0.03639 -2.38963 D78 0.38155 -0.00020 0.00000 0.02491 0.02496 0.40651 D79 -1.70057 0.00023 0.00000 0.03312 0.03311 -1.66746 D80 2.45902 0.00005 0.00000 0.02743 0.02709 2.48611 D81 0.64159 0.00026 0.00000 0.01022 0.01040 0.65200 D82 -1.40667 -0.00048 0.00000 0.00622 0.00657 -1.40010 D83 2.76535 -0.00017 0.00000 0.00735 0.00733 2.77268 Item Value Threshold Converged? Maximum Force 0.000742 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.160209 0.001800 NO RMS Displacement 0.027537 0.001200 NO Predicted change in Energy=-1.033932D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869291 0.205889 1.565842 2 6 0 0.772225 -1.071856 0.779228 3 6 0 2.222618 1.107896 -0.379625 4 6 0 1.211533 1.428686 0.691801 5 1 0 -0.061072 0.383940 2.119602 6 1 0 1.659395 0.092537 2.331902 7 1 0 0.296950 1.818627 0.223607 8 1 0 1.590947 2.242023 1.325701 9 6 0 -1.199202 -0.979627 -0.454070 10 6 0 -1.225234 0.053978 -1.341596 11 1 0 2.719913 1.951894 -0.857241 12 1 0 0.381840 -1.929685 1.327663 13 6 0 2.522701 -0.134378 -0.771028 14 6 0 1.882758 -1.372153 -0.192327 15 1 0 1.517516 -2.015428 -1.011308 16 1 0 2.666524 -1.983074 0.296626 17 1 0 3.269459 -0.289923 -1.549068 18 8 0 -2.083432 -0.694070 0.591978 19 8 0 -1.942233 1.117372 -0.809120 20 6 0 -2.735163 0.510512 0.209961 21 1 0 -0.661705 0.242620 -2.240833 22 1 0 -1.009458 -2.023883 -0.654186 23 1 0 -3.735364 0.278469 -0.194484 24 1 0 -2.802663 1.182905 1.066811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503601 0.000000 3 C 2.535736 2.863198 0.000000 4 C 1.541528 2.540344 1.507699 0.000000 5 H 1.097236 2.147167 3.462007 2.179365 0.000000 6 H 1.106328 2.133935 2.949670 2.162361 1.757838 7 H 2.174878 2.981525 2.139445 1.098964 2.404434 8 H 2.173545 3.456983 2.143220 1.098773 2.609965 9 C 3.124765 2.327242 4.009008 3.595085 3.127050 10 C 3.586546 3.123338 3.731463 3.458665 3.666611 11 H 3.513498 3.951529 1.089840 2.224520 4.365083 12 H 2.203410 1.090436 3.940837 3.517295 2.485196 13 C 2.882796 2.519192 1.336597 2.510419 3.911557 14 C 2.570699 1.505783 2.510225 3.012794 3.493902 15 H 3.463546 2.156805 3.263640 3.854365 4.248706 16 H 3.103630 2.156755 3.195069 3.730049 4.045463 17 H 3.963497 3.502651 2.101754 3.494306 5.000567 18 O 3.236806 2.886618 4.767931 3.920823 2.754212 19 O 3.791558 3.831951 4.186948 3.506553 3.557260 20 C 3.863068 3.889694 5.028327 4.080640 3.288390 21 H 4.103178 3.592321 3.540073 3.676427 4.403876 22 H 3.664711 2.476979 4.508851 4.320268 3.793540 23 H 4.930199 4.805190 6.018287 5.155608 4.343563 24 H 3.832341 4.236328 5.229843 4.039160 3.043523 6 7 8 9 10 6 H 0.000000 7 H 3.046400 0.000000 8 H 2.374324 1.751657 0.000000 9 C 4.133129 3.244679 4.618609 0.000000 10 C 4.670884 2.807293 4.453413 1.362614 0.000000 11 H 3.840903 2.656453 2.474667 4.910786 4.404641 12 H 2.594229 3.908451 4.343396 2.564542 3.693581 13 C 3.228771 3.123699 3.303290 3.829814 3.795793 14 C 2.926933 3.587320 3.930882 3.117862 3.607531 15 H 3.954832 4.208892 4.857252 2.960398 3.451696 16 H 3.076494 4.480306 4.479655 4.063777 4.688190 17 H 4.219065 4.052674 4.182398 4.652273 4.512601 18 O 4.201767 3.480742 4.760258 1.399150 2.243833 19 O 4.887538 2.563635 4.278511 2.252900 1.388678 20 C 4.897906 3.302281 4.791475 2.240675 2.212609 21 H 5.130296 3.078357 4.668213 2.230541 1.077858 22 H 4.529761 4.152361 5.374013 1.080055 2.199226 23 H 5.959918 4.336640 5.876742 2.842940 2.768938 24 H 4.764380 3.274559 4.526871 3.092040 3.092440 11 12 13 14 15 11 H 0.000000 12 H 5.030610 0.000000 13 C 2.097345 3.494412 0.000000 14 C 3.491737 2.207706 1.508810 0.000000 15 H 4.148389 2.601518 2.146271 1.103601 0.000000 16 H 4.101004 2.507123 2.139684 1.107514 1.741252 17 H 2.409641 4.393488 1.089581 2.221465 2.517112 18 O 5.672167 2.854039 4.836063 4.099463 4.157323 19 O 4.736490 4.387676 4.637237 4.605293 4.671742 20 C 5.742330 4.113334 5.387333 5.003144 5.094815 21 H 4.033767 4.306048 3.527449 3.643921 3.370388 22 H 5.454928 2.423285 4.007497 3.000497 2.552099 23 H 6.701507 4.913679 6.298113 5.855583 5.789811 24 H 5.898488 4.460640 5.785533 5.483331 5.762973 16 17 18 19 20 16 H 0.000000 17 H 2.576214 0.000000 18 O 4.930603 5.779347 0.000000 19 O 5.663574 5.448828 2.294413 0.000000 20 C 5.950101 6.307960 1.421867 1.426724 0.000000 21 H 4.740202 4.026933 3.305074 2.110627 3.221395 22 H 3.797177 4.702825 2.115359 3.280480 3.185586 23 H 6.807344 7.157200 2.072012 2.072886 1.103549 24 H 6.366208 6.773678 2.065380 2.064885 1.091266 21 22 23 24 21 H 0.000000 22 H 2.788443 0.000000 23 H 3.692724 3.597598 0.000000 24 H 4.050722 4.057203 1.810745 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927260 -0.148833 1.525607 2 6 0 -0.842916 1.097190 0.688273 3 6 0 -2.173361 -1.179318 -0.427669 4 6 0 -1.194185 -1.418745 0.693511 5 1 0 -0.013512 -0.270437 2.120757 6 1 0 -1.749719 -0.031164 2.256138 7 1 0 -0.249611 -1.795620 0.277017 8 1 0 -1.570227 -2.217463 1.347683 9 6 0 1.176647 1.022531 -0.465784 10 6 0 1.271671 -0.046062 -1.305903 11 1 0 -2.623180 -2.059734 -0.886235 12 1 0 -0.503066 1.990637 1.212968 13 6 0 -2.499712 0.033972 -0.883643 14 6 0 -1.924577 1.316865 -0.336000 15 1 0 -1.549823 1.937466 -1.168075 16 1 0 -2.746737 1.919875 0.096458 17 1 0 -3.220679 0.130109 -1.694909 18 8 0 2.028929 0.812741 0.623814 19 8 0 2.002929 -1.060089 -0.701389 20 6 0 2.735063 -0.383170 0.319053 21 1 0 0.749947 -0.292249 -2.216382 22 1 0 0.959764 2.050068 -0.718069 23 1 0 3.741765 -0.133294 -0.057687 24 1 0 2.792000 -1.015991 1.206272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9114601 0.7901284 0.7502076 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 635.8619721439 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 191 RedAO= T EigKep= 2.17D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.009999 0.002747 -0.000387 Ang= 1.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7852 S= 0.5175 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=339896865. 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(UB3LYP) = -501.082988902 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7853 S= 0.5175 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7853, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053332 -0.000033532 0.000043201 2 6 -0.000005848 0.000733734 0.000535870 3 6 -0.000081408 0.000122526 -0.000041406 4 6 0.000130781 -0.000034341 -0.000073241 5 1 0.000185200 -0.000702909 -0.000254168 6 1 -0.000006913 0.000138356 -0.000047106 7 1 0.000028667 -0.000039494 -0.000054570 8 1 -0.000025565 -0.000003351 0.000039888 9 6 0.000246799 0.000184210 -0.000260749 10 6 -0.000113462 -0.000028409 0.000249552 11 1 -0.000011510 0.000000171 -0.000021634 12 1 -0.000007245 0.000024197 -0.000060531 13 6 -0.000043531 -0.000078934 -0.000071840 14 6 -0.000206984 -0.000129057 -0.000001712 15 1 -0.000032269 -0.000005543 -0.000013572 16 1 -0.000036827 -0.000004122 0.000032085 17 1 -0.000003059 0.000007432 -0.000004585 18 8 0.000047413 -0.000694184 0.000465193 19 8 0.000587995 -0.000401590 -0.000157841 20 6 -0.000330089 -0.000114774 -0.000478578 21 1 0.000001619 0.000074878 -0.000016527 22 1 0.000188242 0.000044848 -0.000252247 23 1 -0.000151022 0.000237402 0.000083023 24 1 -0.000307651 0.000702484 0.000361493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733734 RMS 0.000244838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000569457 RMS 0.000131384 Search for a saddle point. Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03667 0.00056 0.00130 0.00251 0.00272 Eigenvalues --- 0.00465 0.00688 0.00783 0.00888 0.01033 Eigenvalues --- 0.01623 0.01676 0.01779 0.02118 0.02692 Eigenvalues --- 0.03003 0.03570 0.03889 0.04126 0.04197 Eigenvalues --- 0.04572 0.04617 0.04842 0.04975 0.05401 Eigenvalues --- 0.06229 0.06560 0.06686 0.07988 0.08369 Eigenvalues --- 0.08682 0.09291 0.09635 0.10226 0.10548 Eigenvalues --- 0.11578 0.12490 0.14207 0.14605 0.18308 Eigenvalues --- 0.19354 0.19499 0.22147 0.23722 0.25958 Eigenvalues --- 0.26972 0.27591 0.28398 0.28843 0.29526 Eigenvalues --- 0.29871 0.30339 0.30622 0.31193 0.31368 Eigenvalues --- 0.31674 0.32255 0.33322 0.33524 0.35431 Eigenvalues --- 0.35580 0.35648 0.36499 0.38784 0.41646 Eigenvalues --- 0.58592 Eigenvectors required to have negative eigenvalues: R5 D62 D59 D58 D64 1 -0.70848 0.21362 -0.20931 -0.20785 0.20139 R19 A50 R14 D65 D31 1 -0.19873 -0.14010 0.13601 -0.12747 0.12658 RFO step: Lambda0=1.358327662D-07 Lambda=-5.01183027D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01325352 RMS(Int)= 0.00016618 Iteration 2 RMS(Cart)= 0.00019008 RMS(Int)= 0.00004622 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84139 -0.00051 0.00000 -0.00411 -0.00416 2.83724 R2 2.91307 0.00009 0.00000 0.00018 0.00018 2.91324 R3 2.07348 -0.00020 0.00000 -0.00244 -0.00252 2.07096 R4 2.09066 -0.00005 0.00000 -0.00031 -0.00031 2.09035 R5 4.39785 -0.00028 0.00000 -0.00355 -0.00356 4.39429 R6 2.06063 -0.00003 0.00000 -0.00009 -0.00008 2.06055 R7 2.84552 -0.00015 0.00000 -0.00108 -0.00107 2.84445 R8 2.84914 -0.00005 0.00000 0.00022 0.00021 2.84934 R9 2.05950 0.00000 0.00000 0.00004 0.00004 2.05954 R10 2.52580 0.00004 0.00000 0.00048 0.00047 2.52627 R11 2.07674 -0.00001 0.00000 -0.00021 -0.00021 2.07654 R12 2.07638 0.00001 0.00000 0.00000 0.00000 2.07638 R13 5.75143 0.00020 0.00000 0.11065 0.11063 5.86205 R14 2.57497 -0.00027 0.00000 -0.00006 -0.00005 2.57492 R15 2.64401 0.00034 0.00000 0.00409 0.00416 2.64817 R16 2.04101 -0.00005 0.00000 0.00050 0.00052 2.04153 R17 2.62422 -0.00037 0.00000 -0.00101 -0.00098 2.62324 R18 2.03686 0.00003 0.00000 0.00010 0.00010 2.03695 R19 4.57934 0.00004 0.00000 -0.00569 -0.00568 4.57366 R20 2.85124 -0.00001 0.00000 0.00033 0.00034 2.85157 R21 2.05901 0.00000 0.00000 -0.00001 -0.00001 2.05900 R22 2.08550 0.00002 0.00000 0.00004 0.00004 2.08554 R23 2.09290 -0.00001 0.00000 0.00003 0.00003 2.09293 R24 2.68694 0.00057 0.00000 0.00397 0.00397 2.69091 R25 2.69612 0.00019 0.00000 -0.00067 -0.00067 2.69545 R26 2.08541 0.00006 0.00000 0.00075 0.00075 2.08616 R27 2.06219 0.00056 0.00000 0.00270 0.00277 2.06497 A1 1.97337 -0.00005 0.00000 -0.00030 -0.00028 1.97309 A2 1.92537 0.00002 0.00000 -0.01103 -0.01111 1.91426 A3 1.89788 0.00001 0.00000 0.00343 0.00347 1.90135 A4 1.92376 0.00000 0.00000 0.00605 0.00606 1.92982 A5 1.89160 0.00001 0.00000 -0.00020 -0.00024 1.89136 A6 1.84701 0.00001 0.00000 0.00242 0.00246 1.84947 A7 1.87365 0.00009 0.00000 -0.00267 -0.00273 1.87092 A8 2.01364 0.00002 0.00000 0.00089 0.00090 2.01453 A9 2.04813 0.00013 0.00000 0.00386 0.00384 2.05196 A10 1.56523 0.00004 0.00000 -0.00066 -0.00066 1.56458 A11 1.86579 -0.00022 0.00000 -0.00599 -0.00593 1.85985 A12 2.01713 -0.00009 0.00000 0.00137 0.00134 2.01846 A13 2.04054 0.00006 0.00000 -0.00041 -0.00040 2.04014 A14 2.16086 -0.00011 0.00000 0.00058 0.00056 2.16142 A15 2.08173 0.00005 0.00000 -0.00019 -0.00018 2.08156 A16 1.96388 0.00010 0.00000 0.00049 0.00049 1.96437 A17 1.91586 -0.00003 0.00000 -0.00003 -0.00003 1.91583 A18 1.91423 -0.00004 0.00000 0.00005 0.00004 1.91428 A19 1.90799 -0.00010 0.00000 -0.00147 -0.00148 1.90652 A20 1.91336 0.00003 0.00000 0.00082 0.00083 1.91419 A21 1.84472 0.00003 0.00000 0.00011 0.00011 1.84483 A22 2.25469 0.00004 0.00000 0.00211 0.00194 2.25663 A23 1.97297 -0.00015 0.00000 0.00129 0.00123 1.97420 A24 1.71857 -0.00007 0.00000 0.00248 0.00255 1.72112 A25 1.48173 0.00011 0.00000 -0.00235 -0.00235 1.47938 A26 1.89661 0.00015 0.00000 -0.00104 -0.00110 1.89551 A27 2.23455 -0.00009 0.00000 -0.00309 -0.00305 2.23150 A28 2.03407 -0.00002 0.00000 0.00397 0.00399 2.03806 A29 1.91875 0.00004 0.00000 -0.00084 -0.00092 1.91783 A30 2.29986 0.00004 0.00000 -0.00047 -0.00045 2.29941 A31 2.04409 -0.00009 0.00000 -0.00003 0.00000 2.04409 A32 1.39468 -0.00005 0.00000 -0.00119 -0.00120 1.39348 A33 2.15908 -0.00006 0.00000 -0.00036 -0.00036 2.15871 A34 2.08939 0.00002 0.00000 -0.00008 -0.00008 2.08932 A35 2.03472 0.00004 0.00000 0.00044 0.00044 2.03515 A36 1.97869 0.00003 0.00000 -0.00176 -0.00174 1.97694 A37 1.92941 -0.00002 0.00000 0.00078 0.00079 1.93020 A38 1.92525 -0.00005 0.00000 -0.00018 -0.00019 1.92505 A39 1.91126 -0.00003 0.00000 0.00051 0.00050 1.91176 A40 1.89832 0.00005 0.00000 0.00058 0.00057 1.89890 A41 1.81348 0.00002 0.00000 0.00026 0.00026 1.81374 A42 1.83559 -0.00021 0.00000 -0.00480 -0.00497 1.83062 A43 1.80814 0.00025 0.00000 -0.00334 -0.00349 1.80465 A44 1.87288 -0.00026 0.00000 -0.00395 -0.00413 1.86875 A45 1.91322 0.00019 0.00000 0.00178 0.00185 1.91506 A46 1.91707 0.00006 0.00000 0.00400 0.00406 1.92113 A47 1.90856 0.00011 0.00000 -0.00076 -0.00078 1.90778 A48 1.91043 0.00007 0.00000 0.00154 0.00166 1.91209 A49 1.94042 -0.00018 0.00000 -0.00267 -0.00273 1.93769 A50 1.48243 -0.00012 0.00000 0.00027 0.00026 1.48269 A51 1.62496 -0.00023 0.00000 -0.03526 -0.03515 1.58981 D1 -1.26940 0.00007 0.00000 0.00492 0.00491 -1.26449 D2 -2.98242 -0.00003 0.00000 0.00676 0.00677 -2.97565 D3 0.83024 -0.00006 0.00000 -0.00243 -0.00244 0.82781 D4 0.89372 0.00006 0.00000 0.00423 0.00420 0.89793 D5 -0.81929 -0.00004 0.00000 0.00606 0.00606 -0.81323 D6 2.99337 -0.00007 0.00000 -0.00313 -0.00314 2.99023 D7 2.91200 0.00008 0.00000 0.00299 0.00298 2.91498 D8 1.19898 -0.00001 0.00000 0.00483 0.00484 1.20382 D9 -1.27154 -0.00005 0.00000 -0.00436 -0.00437 -1.27591 D10 -0.68278 0.00006 0.00000 0.00468 0.00465 -0.67812 D11 1.44620 -0.00001 0.00000 0.00312 0.00308 1.44928 D12 -2.81747 -0.00002 0.00000 0.00326 0.00323 -2.81424 D13 -2.84678 0.00007 0.00000 0.01474 0.01480 -2.83198 D14 -0.71781 0.00000 0.00000 0.01318 0.01323 -0.70458 D15 1.30171 -0.00001 0.00000 0.01332 0.01338 1.31509 D16 1.42259 0.00005 0.00000 0.00868 0.00869 1.43128 D17 -2.73162 -0.00003 0.00000 0.00711 0.00711 -2.72451 D18 -0.71210 -0.00003 0.00000 0.00726 0.00726 -0.70484 D19 -1.24102 -0.00024 0.00000 -0.00843 -0.00834 -1.24936 D20 0.95049 -0.00029 0.00000 -0.01238 -0.01234 0.93815 D21 2.99221 -0.00027 0.00000 -0.00821 -0.00814 2.98407 D22 1.07305 -0.00001 0.00000 -0.00052 -0.00057 1.07248 D23 -0.92567 -0.00010 0.00000 -0.00111 -0.00112 -0.92679 D24 -2.95240 -0.00009 0.00000 -0.00478 -0.00480 -2.95720 D25 3.10749 0.00003 0.00000 -0.00021 -0.00025 3.10723 D26 1.10877 -0.00005 0.00000 -0.00081 -0.00081 1.10796 D27 -0.91797 -0.00005 0.00000 -0.00447 -0.00448 -0.92245 D28 -1.13874 -0.00009 0.00000 0.00012 0.00008 -1.13866 D29 -3.13746 -0.00017 0.00000 -0.00047 -0.00048 -3.13793 D30 1.11900 -0.00017 0.00000 -0.00413 -0.00415 1.11484 D31 2.27073 0.00013 0.00000 -0.00129 -0.00135 2.26938 D32 0.36632 0.00001 0.00000 0.00188 0.00189 0.36821 D33 -1.52983 0.00025 0.00000 0.00871 0.00866 -1.52117 D34 -0.52364 -0.00004 0.00000 -0.00081 -0.00078 -0.52442 D35 -2.67734 0.00000 0.00000 -0.00078 -0.00076 -2.67810 D36 1.61001 0.00002 0.00000 -0.00144 -0.00141 1.60859 D37 1.58013 0.00000 0.00000 -0.00642 -0.00645 1.57368 D38 -0.57356 0.00003 0.00000 -0.00640 -0.00643 -0.57999 D39 -2.56940 0.00005 0.00000 -0.00706 -0.00708 -2.57649 D40 -2.99285 -0.00011 0.00000 -0.00983 -0.00984 -3.00269 D41 1.13664 -0.00008 0.00000 -0.00981 -0.00982 1.12682 D42 -0.85919 -0.00006 0.00000 -0.01047 -0.01048 -0.86967 D43 -2.85768 -0.00005 0.00000 -0.00344 -0.00343 -2.86112 D44 1.29208 -0.00001 0.00000 -0.00268 -0.00268 1.28940 D45 -0.72250 -0.00001 0.00000 -0.00245 -0.00245 -0.72495 D46 0.29442 -0.00004 0.00000 -0.00185 -0.00184 0.29259 D47 -1.83900 0.00000 0.00000 -0.00110 -0.00108 -1.84008 D48 2.42961 0.00000 0.00000 -0.00087 -0.00085 2.42875 D49 0.00399 -0.00002 0.00000 -0.00163 -0.00163 0.00236 D50 -3.13568 -0.00002 0.00000 -0.00136 -0.00137 -3.13705 D51 -3.12686 -0.00001 0.00000 -0.00001 0.00000 -3.12685 D52 0.01666 -0.00001 0.00000 0.00026 0.00026 0.01692 D53 0.71798 0.00025 0.00000 0.00101 0.00101 0.71899 D54 -1.72288 0.00009 0.00000 -0.00290 -0.00293 -1.72581 D55 1.19076 -0.00001 0.00000 -0.01027 -0.01030 1.18047 D56 0.16584 0.00002 0.00000 0.00011 0.00011 0.16595 D57 3.07948 -0.00007 0.00000 -0.00726 -0.00726 3.07223 D58 2.77796 0.00013 0.00000 0.00113 0.00112 2.77908 D59 -0.59158 0.00003 0.00000 -0.00625 -0.00625 -0.59783 D60 2.15399 -0.00013 0.00000 0.02148 0.02140 2.17539 D61 0.09617 0.00001 0.00000 0.01927 0.01924 0.11541 D62 -2.58457 -0.00005 0.00000 0.02060 0.02056 -2.56401 D63 0.36703 0.00001 0.00000 0.00176 0.00177 0.36880 D64 2.38127 -0.00012 0.00000 0.00066 0.00061 2.38188 D65 -1.32470 0.00003 0.00000 0.00027 0.00020 -1.32449 D66 -0.35280 -0.00010 0.00000 -0.01969 -0.01970 -0.37250 D67 2.97929 -0.00003 0.00000 -0.01348 -0.01350 2.96579 D68 -0.88641 0.00001 0.00000 -0.00469 -0.00470 -0.89112 D69 0.09771 0.00000 0.00000 0.00205 0.00203 0.09973 D70 2.26133 -0.00002 0.00000 0.00219 0.00218 2.26351 D71 -2.05084 0.00001 0.00000 0.00306 0.00305 -2.04779 D72 -3.04576 0.00000 0.00000 0.00178 0.00177 -3.04398 D73 -0.88213 -0.00003 0.00000 0.00193 0.00193 -0.88021 D74 1.08888 0.00000 0.00000 0.00280 0.00280 1.09168 D75 -0.31430 0.00004 0.00000 -0.03119 -0.03115 -0.34546 D76 1.75666 0.00013 0.00000 -0.03339 -0.03345 1.72321 D77 -2.38963 0.00008 0.00000 -0.03295 -0.03298 -2.42261 D78 0.40651 0.00005 0.00000 0.03134 0.03135 0.43786 D79 -1.66746 -0.00010 0.00000 0.03189 0.03193 -1.63553 D80 2.48611 0.00000 0.00000 0.03469 0.03473 2.52084 D81 0.65200 0.00004 0.00000 0.00357 0.00339 0.65539 D82 -1.40010 0.00027 0.00000 0.00511 0.00504 -1.39506 D83 2.77268 0.00020 0.00000 0.00675 0.00666 2.77935 Item Value Threshold Converged? Maximum Force 0.000569 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.091289 0.001800 NO RMS Displacement 0.013275 0.001200 NO Predicted change in Energy=-2.566935D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.877635 0.204242 1.570763 2 6 0 0.778437 -1.071968 0.786129 3 6 0 2.217672 1.105127 -0.385156 4 6 0 1.215532 1.426799 0.694533 5 1 0 -0.054368 0.371675 2.122434 6 1 0 1.668743 0.094595 2.336088 7 1 0 0.298421 1.817715 0.232392 8 1 0 1.600105 2.239652 1.325943 9 6 0 -1.192274 -0.971209 -0.444088 10 6 0 -1.216965 0.063038 -1.330861 11 1 0 2.709966 1.949067 -0.868070 12 1 0 0.384780 -1.928777 1.333738 13 6 0 2.514591 -0.137391 -0.779041 14 6 0 1.880570 -1.375077 -0.193213 15 1 0 1.509308 -2.020428 -1.007871 16 1 0 2.668319 -1.984370 0.291386 17 1 0 3.253978 -0.292815 -1.564107 18 8 0 -2.078632 -0.683917 0.602630 19 8 0 -1.933251 1.125596 -0.797108 20 6 0 -2.744323 0.509157 0.201237 21 1 0 -0.648455 0.254271 -2.226469 22 1 0 -1.001984 -2.014918 -0.647980 23 1 0 -3.728690 0.259061 -0.231396 24 1 0 -2.850971 1.184147 1.053926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501401 0.000000 3 C 2.536318 2.860603 0.000000 4 C 1.541622 2.538361 1.507808 0.000000 5 H 1.095903 2.136207 3.462387 2.182850 0.000000 6 H 1.106163 2.134453 2.954263 2.162145 1.758275 7 H 2.174860 2.981158 2.138380 1.098855 2.405774 8 H 2.173659 3.454471 2.143921 1.098775 2.619354 9 C 3.118627 2.325357 3.992790 3.583913 3.112106 10 C 3.581439 3.122741 3.711743 3.446608 3.656792 11 H 3.514222 3.948903 1.089860 2.224370 4.367244 12 H 2.202012 1.090396 3.939373 3.515483 2.471229 13 C 2.884080 2.517424 1.336846 2.511108 3.908613 14 C 2.571330 1.505219 2.510357 3.013449 3.486739 15 H 3.463744 2.156892 3.264758 3.855886 4.238637 16 H 3.103768 2.156131 3.194649 3.729502 4.039394 17 H 3.965032 3.501284 2.101927 3.494823 4.997727 18 O 3.235061 2.889134 4.757586 3.913449 2.742576 19 O 3.789035 3.832646 4.171365 3.497221 3.552791 20 C 3.884218 3.905367 5.031941 4.094614 3.308437 21 H 4.092728 3.587573 3.511278 3.658076 4.390863 22 H 3.657931 2.472998 4.491096 4.308728 3.777432 23 H 4.946616 4.808449 6.008219 5.163942 4.365071 24 H 3.889709 4.281866 5.269568 4.089559 3.102066 6 7 8 9 10 6 H 0.000000 7 H 3.045071 0.000000 8 H 2.371998 1.751647 0.000000 9 C 4.129253 3.233866 4.608689 0.000000 10 C 4.666350 2.796255 4.442087 1.362586 0.000000 11 H 3.845757 2.654019 2.475868 4.892366 4.380875 12 H 2.597557 3.905972 4.341990 2.562167 3.692289 13 C 3.236249 3.123595 3.304176 3.814223 3.777458 14 C 2.932946 3.588628 3.931001 3.109408 3.599603 15 H 3.959900 4.211394 4.858314 2.952500 3.446407 16 H 3.082540 4.480596 4.478141 4.058521 4.681772 17 H 4.227834 4.051797 4.183429 4.635063 4.491143 18 O 4.201640 3.470680 4.754318 1.401352 2.244726 19 O 4.884081 2.553284 4.270020 2.251724 1.388159 20 C 4.919817 3.312338 4.809743 2.239817 2.208883 21 H 5.119749 3.063809 4.649451 2.230342 1.077910 22 H 4.526311 4.141881 5.363637 1.080329 2.197827 23 H 5.979239 4.343055 5.894413 2.827050 2.748820 24 H 4.822746 3.315871 4.582594 3.104977 3.100656 11 12 13 14 15 11 H 0.000000 12 H 5.029127 0.000000 13 C 2.097476 3.494137 0.000000 14 C 3.491886 2.208065 1.508988 0.000000 15 H 4.149460 2.599249 2.146808 1.103621 0.000000 16 H 4.100975 2.510804 2.140275 1.107530 1.741457 17 H 2.409659 4.393878 1.089576 2.221911 2.517522 18 O 5.659173 2.855275 4.827567 4.097115 4.153708 19 O 4.716207 4.386681 4.623718 4.600357 4.668308 20 C 5.741605 4.125211 5.388427 5.009547 5.094518 21 H 3.999572 4.302133 3.500473 3.631098 3.363805 22 H 5.435089 2.420277 3.988557 2.987528 2.536955 23 H 6.687134 4.914968 6.279781 5.842573 5.765033 24 H 5.933228 4.498742 5.821984 5.521998 5.790712 16 17 18 19 20 16 H 0.000000 17 H 2.578217 0.000000 18 O 4.931693 5.769267 0.000000 19 O 5.659607 5.432083 2.292322 0.000000 20 C 5.960074 6.303904 1.423968 1.426369 0.000000 21 H 4.727800 3.995874 3.305965 2.110209 3.217357 22 H 3.788728 4.681681 2.120085 3.279074 3.182431 23 H 6.799118 7.130101 2.075451 2.072321 1.103947 24 H 6.409643 6.804845 2.071192 2.066873 1.092733 21 22 23 24 21 H 0.000000 22 H 2.786724 0.000000 23 H 3.669903 3.574835 0.000000 24 H 4.059155 4.068077 1.810587 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931138 -0.127080 1.530924 2 6 0 -0.849688 1.106126 0.678414 3 6 0 -2.163814 -1.187073 -0.415826 4 6 0 -1.191314 -1.408877 0.714896 5 1 0 -0.014738 -0.227246 2.123530 6 1 0 -1.753576 -0.005458 2.260582 7 1 0 -0.243994 -1.789288 0.308258 8 1 0 -1.569029 -2.199398 1.378004 9 6 0 1.167671 1.012964 -0.474352 10 6 0 1.263088 -0.067535 -1.299010 11 1 0 -2.606627 -2.075099 -0.866514 12 1 0 -0.508249 2.006797 1.189466 13 6 0 -2.491205 0.019063 -0.890388 14 6 0 -1.925089 1.311158 -0.354620 15 1 0 -1.547736 1.923800 -1.191432 16 1 0 -2.752050 1.915697 0.066438 17 1 0 -3.206153 0.101638 -1.708439 18 8 0 2.024511 0.819140 0.617455 19 8 0 1.997499 -1.070094 -0.680544 20 6 0 2.747865 -0.367892 0.308593 21 1 0 0.735577 -0.330393 -2.201521 22 1 0 0.946994 2.035499 -0.744231 23 1 0 3.737788 -0.104525 -0.102975 24 1 0 2.847447 -0.989507 1.201758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9132257 0.7915449 0.7515484 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 636.1379059996 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 191 RedAO= T EigKep= 2.16D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006900 -0.000158 -0.000892 Ang= 0.80 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7853 S= 0.5175 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=339896865. 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(UB3LYP) = -501.082983579 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7852 S= 0.5175 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7852, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188584 -0.000064678 -0.000124195 2 6 -0.000154798 -0.000333135 -0.000301869 3 6 -0.000009788 -0.000115618 -0.000006411 4 6 -0.000129785 0.000066669 0.000013592 5 1 -0.000192433 0.000507054 0.000412132 6 1 -0.000009156 -0.000036667 0.000046351 7 1 -0.000021477 0.000013478 0.000032855 8 1 0.000027366 -0.000003811 -0.000031402 9 6 -0.000045459 -0.000116108 0.000392625 10 6 0.000270179 0.000184563 0.000038150 11 1 -0.000002960 -0.000008250 0.000002155 12 1 0.000150013 -0.000013241 0.000007427 13 6 -0.000012770 0.000064752 0.000027246 14 6 -0.000019004 0.000027053 0.000006577 15 1 -0.000037176 0.000013316 0.000011910 16 1 0.000001331 0.000004017 -0.000018897 17 1 0.000007887 0.000005143 0.000007876 18 8 -0.000497034 0.000140940 -0.000489769 19 8 -0.000422813 0.000233815 -0.000084165 20 6 0.000416902 -0.000189997 0.000249240 21 1 0.000007181 -0.000025331 -0.000037392 22 1 -0.000082869 0.000078211 0.000057973 23 1 0.000128059 -0.000130240 0.000080609 24 1 0.000440020 -0.000301936 -0.000292618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507054 RMS 0.000188000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000465402 RMS 0.000103009 Search for a saddle point. Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03665 -0.00016 0.00130 0.00251 0.00346 Eigenvalues --- 0.00466 0.00697 0.00808 0.00931 0.01032 Eigenvalues --- 0.01638 0.01687 0.01782 0.02112 0.02710 Eigenvalues --- 0.03002 0.03570 0.03893 0.04128 0.04197 Eigenvalues --- 0.04571 0.04615 0.04842 0.04973 0.05406 Eigenvalues --- 0.06222 0.06557 0.06684 0.07985 0.08369 Eigenvalues --- 0.08683 0.09294 0.09620 0.10217 0.10552 Eigenvalues --- 0.11580 0.12490 0.14202 0.14592 0.18309 Eigenvalues --- 0.19344 0.19491 0.22118 0.23732 0.25956 Eigenvalues --- 0.26968 0.27589 0.28386 0.28841 0.29527 Eigenvalues --- 0.29866 0.30341 0.30521 0.31186 0.31366 Eigenvalues --- 0.31669 0.32213 0.33322 0.33514 0.35431 Eigenvalues --- 0.35580 0.35646 0.36480 0.38770 0.41645 Eigenvalues --- 0.58593 Eigenvectors required to have negative eigenvalues: R5 D62 D59 D58 D64 1 -0.70829 0.21684 -0.20963 -0.20759 0.20131 R19 A50 R14 D65 D31 1 -0.19940 -0.13981 0.13611 -0.12833 0.12673 RFO step: Lambda0=3.175346884D-07 Lambda=-1.63354001D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.02663590 RMS(Int)= 0.00659531 Iteration 2 RMS(Cart)= 0.00771492 RMS(Int)= 0.00035298 Iteration 3 RMS(Cart)= 0.00002284 RMS(Int)= 0.00035259 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83724 0.00037 0.00000 0.00422 0.00482 2.84205 R2 2.91324 -0.00002 0.00000 -0.00012 -0.00007 2.91317 R3 2.07096 0.00024 0.00000 0.00267 0.00312 2.07408 R4 2.09035 0.00003 0.00000 0.00068 0.00068 2.09103 R5 4.39429 -0.00009 0.00000 0.00661 0.00661 4.40089 R6 2.06055 -0.00002 0.00000 -0.00063 -0.00064 2.05991 R7 2.84445 -0.00008 0.00000 0.00009 0.00007 2.84452 R8 2.84934 0.00001 0.00000 0.00030 0.00032 2.84966 R9 2.05954 -0.00001 0.00000 0.00000 0.00000 2.05954 R10 2.52627 -0.00006 0.00000 -0.00018 -0.00023 2.52604 R11 2.07654 0.00001 0.00000 0.00035 0.00035 2.07688 R12 2.07638 -0.00001 0.00000 0.00002 0.00002 2.07640 R13 5.86205 -0.00018 0.00000 0.28887 0.28941 6.15146 R14 2.57492 0.00022 0.00000 0.00140 0.00142 2.57633 R15 2.64817 -0.00027 0.00000 -0.00298 -0.00362 2.64455 R16 2.04153 -0.00010 0.00000 -0.00091 -0.00103 2.04049 R17 2.62324 0.00002 0.00000 0.00130 0.00154 2.62478 R18 2.03695 0.00003 0.00000 -0.00003 -0.00003 2.03692 R19 4.57366 0.00005 0.00000 -0.01073 -0.01104 4.56262 R20 2.85157 -0.00002 0.00000 0.00034 0.00027 2.85185 R21 2.05900 0.00000 0.00000 0.00001 0.00001 2.05901 R22 2.08554 0.00000 0.00000 -0.00036 -0.00036 2.08519 R23 2.09293 -0.00001 0.00000 0.00023 0.00023 2.09316 R24 2.69091 -0.00047 0.00000 -0.00623 -0.00716 2.68375 R25 2.69545 -0.00012 0.00000 -0.00018 -0.00001 2.69543 R26 2.08616 -0.00012 0.00000 -0.00019 -0.00019 2.08597 R27 2.06497 -0.00028 0.00000 -0.00388 -0.00435 2.06062 A1 1.97309 -0.00008 0.00000 -0.00384 -0.00395 1.96914 A2 1.91426 0.00009 0.00000 0.01655 0.01806 1.93232 A3 1.90135 0.00002 0.00000 -0.00386 -0.00442 1.89694 A4 1.92982 -0.00005 0.00000 -0.00504 -0.00623 1.92359 A5 1.89136 0.00006 0.00000 -0.00062 -0.00032 1.89104 A6 1.84947 -0.00004 0.00000 -0.00347 -0.00347 1.84600 A7 1.87092 0.00003 0.00000 0.02143 0.02185 1.89277 A8 2.01453 -0.00001 0.00000 0.00363 0.00370 2.01823 A9 2.05196 0.00002 0.00000 -0.00859 -0.00885 2.04311 A10 1.56458 0.00009 0.00000 0.00428 0.00393 1.56851 A11 1.85985 -0.00012 0.00000 -0.01771 -0.01770 1.84216 A12 2.01846 0.00000 0.00000 0.00084 0.00091 2.01937 A13 2.04014 -0.00004 0.00000 0.00012 0.00009 2.04023 A14 2.16142 0.00008 0.00000 0.00001 0.00007 2.16149 A15 2.08156 -0.00004 0.00000 -0.00009 -0.00012 2.08143 A16 1.96437 -0.00004 0.00000 -0.00214 -0.00210 1.96227 A17 1.91583 0.00001 0.00000 0.00005 -0.00009 1.91575 A18 1.91428 0.00002 0.00000 0.00058 0.00069 1.91496 A19 1.90652 0.00003 0.00000 0.00263 0.00278 1.90929 A20 1.91419 -0.00001 0.00000 -0.00178 -0.00195 1.91225 A21 1.84483 -0.00001 0.00000 0.00086 0.00086 1.84569 A22 2.25663 -0.00036 0.00000 -0.06337 -0.06328 2.19335 A23 1.97420 -0.00010 0.00000 0.00101 0.00114 1.97533 A24 1.72112 0.00014 0.00000 0.01354 0.01310 1.73422 A25 1.47938 0.00000 0.00000 -0.01350 -0.01330 1.46608 A26 1.89551 -0.00003 0.00000 -0.00003 0.00021 1.89572 A27 2.23150 0.00002 0.00000 0.00140 0.00140 2.23289 A28 2.03806 0.00000 0.00000 -0.00094 -0.00120 2.03686 A29 1.91783 0.00000 0.00000 -0.00050 -0.00090 1.91693 A30 2.29941 0.00000 0.00000 -0.00025 -0.00004 2.29937 A31 2.04409 0.00002 0.00000 0.00123 0.00141 2.04550 A32 1.39348 -0.00008 0.00000 -0.00521 -0.00492 1.38856 A33 2.15871 0.00003 0.00000 -0.00054 -0.00057 2.15815 A34 2.08932 -0.00002 0.00000 0.00015 0.00017 2.08948 A35 2.03515 -0.00001 0.00000 0.00039 0.00040 2.03556 A36 1.97694 -0.00004 0.00000 -0.00149 -0.00147 1.97547 A37 1.93020 -0.00001 0.00000 0.00004 -0.00009 1.93010 A38 1.92505 0.00002 0.00000 0.00080 0.00093 1.92598 A39 1.91176 0.00001 0.00000 0.00079 0.00086 1.91262 A40 1.89890 0.00002 0.00000 -0.00053 -0.00062 1.89828 A41 1.81374 0.00000 0.00000 0.00057 0.00057 1.81431 A42 1.83062 -0.00002 0.00000 -0.00258 -0.00254 1.82808 A43 1.80465 -0.00024 0.00000 -0.00555 -0.00573 1.79892 A44 1.86875 0.00034 0.00000 0.00183 0.00193 1.87068 A45 1.91506 -0.00021 0.00000 -0.00338 -0.00342 1.91164 A46 1.92113 0.00003 0.00000 0.00046 -0.00026 1.92087 A47 1.90778 -0.00002 0.00000 -0.00155 -0.00144 1.90634 A48 1.91209 -0.00026 0.00000 -0.00045 -0.00004 1.91205 A49 1.93769 0.00013 0.00000 0.00302 0.00317 1.94086 A50 1.48269 0.00003 0.00000 0.01237 0.01223 1.49492 A51 1.58981 0.00025 0.00000 -0.00948 -0.00953 1.58028 D1 -1.26449 0.00015 0.00000 0.03787 0.03767 -1.22682 D2 -2.97565 0.00004 0.00000 0.02026 0.01996 -2.95568 D3 0.82781 0.00004 0.00000 0.02582 0.02565 0.85345 D4 0.89793 0.00010 0.00000 0.04102 0.04033 0.93826 D5 -0.81323 -0.00001 0.00000 0.02341 0.02263 -0.79060 D6 2.99023 -0.00002 0.00000 0.02897 0.02831 3.01854 D7 2.91498 0.00012 0.00000 0.04384 0.04366 2.95864 D8 1.20382 0.00001 0.00000 0.02623 0.02596 1.22978 D9 -1.27591 0.00000 0.00000 0.03179 0.03164 -1.24427 D10 -0.67812 0.00001 0.00000 -0.01084 -0.01053 -0.68865 D11 1.44928 0.00002 0.00000 -0.00890 -0.00848 1.44080 D12 -2.81424 0.00003 0.00000 -0.00750 -0.00709 -2.82133 D13 -2.83198 -0.00002 0.00000 -0.02589 -0.02656 -2.85853 D14 -0.70458 0.00000 0.00000 -0.02395 -0.02450 -0.72908 D15 1.31509 0.00000 0.00000 -0.02256 -0.02311 1.29198 D16 1.43128 0.00003 0.00000 -0.01860 -0.01883 1.41245 D17 -2.72451 0.00004 0.00000 -0.01666 -0.01677 -2.74128 D18 -0.70484 0.00005 0.00000 -0.01527 -0.01538 -0.72022 D19 -1.24936 0.00022 0.00000 0.04892 0.04781 -1.20155 D20 0.93815 0.00015 0.00000 0.05227 0.05123 0.98938 D21 2.98407 0.00017 0.00000 0.04696 0.04573 3.02979 D22 1.07248 0.00001 0.00000 -0.00507 -0.00556 1.06692 D23 -0.92679 0.00000 0.00000 -0.01269 -0.01335 -0.94014 D24 -2.95720 0.00001 0.00000 -0.00971 -0.01002 -2.96722 D25 3.10723 0.00003 0.00000 0.00340 0.00322 3.11046 D26 1.10796 0.00002 0.00000 -0.00422 -0.00456 1.10340 D27 -0.92245 0.00003 0.00000 -0.00123 -0.00123 -0.92368 D28 -1.13866 0.00005 0.00000 0.00317 0.00296 -1.13571 D29 -3.13793 0.00004 0.00000 -0.00445 -0.00483 3.14042 D30 1.11484 0.00005 0.00000 -0.00146 -0.00150 1.11334 D31 2.26938 0.00004 0.00000 0.02765 0.02803 2.29741 D32 0.36821 -0.00003 0.00000 0.00098 0.00094 0.36915 D33 -1.52117 0.00006 0.00000 0.01853 0.01864 -1.50254 D34 -0.52442 -0.00001 0.00000 -0.02520 -0.02532 -0.54975 D35 -2.67810 0.00001 0.00000 -0.02517 -0.02530 -2.70340 D36 1.60859 0.00001 0.00000 -0.02635 -0.02649 1.58211 D37 1.57368 -0.00006 0.00000 -0.01666 -0.01630 1.55738 D38 -0.57999 -0.00003 0.00000 -0.01663 -0.01629 -0.59628 D39 -2.57649 -0.00004 0.00000 -0.01781 -0.01747 -2.59395 D40 -3.00269 -0.00002 0.00000 -0.02066 -0.02067 -3.02336 D41 1.12682 0.00001 0.00000 -0.02062 -0.02065 1.10617 D42 -0.86967 0.00000 0.00000 -0.02181 -0.02183 -0.89151 D43 -2.86112 0.00002 0.00000 -0.00081 -0.00089 -2.86201 D44 1.28940 0.00001 0.00000 -0.00130 -0.00133 1.28806 D45 -0.72495 0.00001 0.00000 -0.00282 -0.00284 -0.72780 D46 0.29259 0.00003 0.00000 -0.00445 -0.00470 0.28789 D47 -1.84008 0.00002 0.00000 -0.00493 -0.00514 -1.84523 D48 2.42875 0.00002 0.00000 -0.00645 -0.00665 2.42210 D49 0.00236 0.00003 0.00000 0.00448 0.00453 0.00688 D50 -3.13705 0.00000 0.00000 0.00449 0.00467 -3.13238 D51 -3.12685 0.00003 0.00000 0.00077 0.00063 -3.12623 D52 0.01692 0.00001 0.00000 0.00077 0.00078 0.01770 D53 0.71899 -0.00013 0.00000 -0.06004 -0.05949 0.65949 D54 -1.72581 -0.00012 0.00000 -0.02412 -0.02383 -1.74964 D55 1.18047 -0.00002 0.00000 -0.02141 -0.02115 1.15931 D56 0.16595 -0.00002 0.00000 -0.00746 -0.00746 0.15849 D57 3.07223 0.00008 0.00000 -0.00474 -0.00478 3.06745 D58 2.77908 -0.00005 0.00000 -0.00694 -0.00705 2.77203 D59 -0.59783 0.00005 0.00000 -0.00423 -0.00437 -0.60220 D60 2.17539 -0.00010 0.00000 0.02356 0.02365 2.19904 D61 0.11541 -0.00005 0.00000 0.01619 0.01619 0.13160 D62 -2.56401 -0.00003 0.00000 0.01497 0.01500 -2.54900 D63 0.36880 -0.00002 0.00000 0.00074 0.00079 0.36959 D64 2.38188 -0.00014 0.00000 -0.00861 -0.00820 2.37368 D65 -1.32449 -0.00017 0.00000 -0.00775 -0.00733 -1.33183 D66 -0.37250 0.00015 0.00000 -0.00342 -0.00329 -0.37579 D67 2.96579 0.00007 0.00000 -0.00551 -0.00537 2.96042 D68 -0.89112 0.00005 0.00000 -0.00422 -0.00429 -0.89540 D69 0.09973 -0.00001 0.00000 0.01135 0.01162 0.11136 D70 2.26351 -0.00005 0.00000 0.01093 0.01110 2.27461 D71 -2.04779 -0.00003 0.00000 0.01173 0.01190 -2.03589 D72 -3.04398 0.00002 0.00000 0.01134 0.01148 -3.03250 D73 -0.88021 -0.00002 0.00000 0.01092 0.01095 -0.86925 D74 1.09168 0.00000 0.00000 0.01172 0.01175 1.10343 D75 -0.34546 0.00004 0.00000 -0.01964 -0.01970 -0.36516 D76 1.72321 0.00009 0.00000 -0.02228 -0.02217 1.70103 D77 -2.42261 0.00014 0.00000 -0.02043 -0.02064 -2.44325 D78 0.43786 -0.00009 0.00000 0.01467 0.01470 0.45255 D79 -1.63553 -0.00002 0.00000 0.01849 0.01846 -1.61707 D80 2.52084 0.00000 0.00000 0.01604 0.01548 2.53632 D81 0.65539 0.00006 0.00000 0.00603 0.00664 0.66203 D82 -1.39506 -0.00021 0.00000 0.00379 0.00447 -1.39059 D83 2.77935 -0.00010 0.00000 0.00409 0.00426 2.78361 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.133223 0.001800 NO RMS Displacement 0.031975 0.001200 NO Predicted change in Energy=-3.410567D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.914095 0.201289 1.596655 2 6 0 0.778665 -1.069750 0.804200 3 6 0 2.199342 1.102871 -0.393249 4 6 0 1.227941 1.425647 0.714082 5 1 0 0.011154 0.385079 2.192932 6 1 0 1.736539 0.078053 2.326583 7 1 0 0.297975 1.819413 0.280497 8 1 0 1.634007 2.236040 1.335133 9 6 0 -1.187433 -0.957197 -0.438920 10 6 0 -1.202015 0.076667 -1.327514 11 1 0 2.679084 1.946219 -0.889647 12 1 0 0.381635 -1.925750 1.349957 13 6 0 2.486832 -0.139990 -0.792594 14 6 0 1.867124 -1.376667 -0.189208 15 1 0 1.485920 -2.029270 -0.993171 16 1 0 2.665256 -1.978743 0.287635 17 1 0 3.206928 -0.296480 -1.595192 18 8 0 -2.091936 -0.674107 0.590719 19 8 0 -1.941555 1.132396 -0.810051 20 6 0 -2.768487 0.499689 0.164819 21 1 0 -0.616439 0.271798 -2.211186 22 1 0 -0.988302 -1.999844 -0.636818 23 1 0 -3.730977 0.222941 -0.299405 24 1 0 -2.917209 1.172969 1.009579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503950 0.000000 3 C 2.534645 2.858756 0.000000 4 C 1.541586 2.537120 1.507975 0.000000 5 H 1.097555 2.152714 3.462907 2.179530 0.000000 6 H 1.106525 2.133688 2.943115 2.162138 1.757578 7 H 2.174902 2.975330 2.140692 1.099038 2.407694 8 H 2.174139 3.455683 2.142657 1.098785 2.606824 9 C 3.146757 2.328853 3.964367 3.583489 3.188254 10 C 3.611678 3.127550 3.673578 3.448558 3.736367 11 H 3.513070 3.946743 1.089862 2.224580 4.365467 12 H 2.206506 1.090055 3.938956 3.514603 2.487528 13 C 2.880709 2.516354 1.336723 2.511195 3.913828 14 C 2.566615 1.505257 2.510001 3.012881 3.496136 15 H 3.465483 2.156718 3.267901 3.862347 4.260900 16 H 3.087497 2.156927 3.190144 3.719893 4.032626 17 H 3.961407 3.500213 2.101922 3.494976 5.002737 18 O 3.288533 2.905590 4.747726 3.930111 2.848149 19 O 3.848886 3.854199 4.161925 3.529119 3.659161 20 C 3.962399 3.931187 5.035334 4.138904 3.442788 21 H 4.104529 3.583102 3.453143 3.645587 4.450053 22 H 3.667765 2.462474 4.455024 4.297750 3.833309 23 H 5.017191 4.819322 5.995979 5.202358 4.499064 24 H 3.995962 4.327985 5.305840 4.163344 3.255213 6 7 8 9 10 6 H 0.000000 7 H 3.047667 0.000000 8 H 2.377056 1.752375 0.000000 9 C 4.155643 3.230102 4.615685 0.000000 10 C 4.689086 2.805857 4.449225 1.363336 0.000000 11 H 3.837000 2.656125 2.475041 4.856227 4.330114 12 H 2.608599 3.895766 4.346166 2.569076 3.699524 13 C 3.215548 3.127600 3.301523 3.780627 3.733722 14 C 2.909032 3.591348 3.928054 3.093320 3.581555 15 H 3.940100 4.224429 4.861666 2.933147 3.430999 16 H 3.041420 4.475495 4.463756 4.051500 4.667891 17 H 4.205073 4.056750 4.180256 4.591724 4.432795 18 O 4.270385 3.467788 4.785996 1.399436 2.243934 19 O 4.947574 2.583946 4.313291 2.252296 1.388975 20 C 5.014605 3.340395 4.875090 2.233103 2.204504 21 H 5.115212 3.072418 4.636716 2.231006 1.077892 22 H 4.530360 4.133122 5.357967 1.079783 2.198781 23 H 6.067169 4.372352 5.958803 2.807455 2.733871 24 H 4.958903 3.359592 4.685048 3.102883 3.099318 11 12 13 14 15 11 H 0.000000 12 H 5.028543 0.000000 13 C 2.097296 3.494470 0.000000 14 C 3.491628 2.208438 1.509133 0.000000 15 H 4.151972 2.592376 2.147425 1.103433 0.000000 16 H 4.097744 2.519179 2.140033 1.107651 1.741795 17 H 2.409587 4.394395 1.089583 2.222312 2.515325 18 O 5.640942 2.874301 4.812894 4.095855 4.140800 19 O 4.692435 4.406257 4.607590 4.602920 4.666610 20 C 5.734142 4.148563 5.379982 5.013475 5.082967 21 H 3.925637 4.301989 3.436898 3.601932 3.346399 22 H 5.393057 2.414434 3.944602 2.956715 2.499926 23 H 6.663855 4.924515 6.247888 5.823197 5.724490 24 H 5.960157 4.538754 5.845969 5.552259 5.801111 16 17 18 19 20 16 H 0.000000 17 H 2.582335 0.000000 18 O 4.942146 5.744455 0.000000 19 O 5.666287 5.400464 2.290901 0.000000 20 C 5.973548 6.279897 1.420179 1.426361 0.000000 21 H 4.698783 3.914145 3.304920 2.111810 3.213821 22 H 3.768759 4.628163 2.117176 3.278663 3.171647 23 H 6.789980 7.076962 2.069655 2.071208 1.103848 24 H 6.451233 6.815363 2.065965 2.065091 1.090433 21 22 23 24 21 H 0.000000 22 H 2.788777 0.000000 23 H 3.654811 3.546391 0.000000 24 H 4.059431 4.061779 1.810583 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985692 -0.086472 1.549531 2 6 0 -0.861635 1.121715 0.662536 3 6 0 -2.142103 -1.196529 -0.413862 4 6 0 -1.211739 -1.389352 0.757134 5 1 0 -0.105154 -0.184526 2.197347 6 1 0 -1.845243 0.060544 2.230674 7 1 0 -0.248425 -1.777678 0.397812 8 1 0 -1.615363 -2.163649 1.424128 9 6 0 1.162971 0.991664 -0.480973 10 6 0 1.257853 -0.108386 -1.280706 11 1 0 -2.566080 -2.095960 -0.860031 12 1 0 -0.522994 2.034267 1.153241 13 6 0 -2.457419 -0.002503 -0.925433 14 6 0 -1.913545 1.302999 -0.398795 15 1 0 -1.520281 1.904507 -1.236110 16 1 0 -2.755134 1.907701 -0.007705 17 1 0 -3.144819 0.059446 -1.768543 18 8 0 2.028670 0.829395 0.606526 19 8 0 2.011854 -1.087901 -0.647236 20 6 0 2.768106 -0.345671 0.307585 21 1 0 0.721771 -0.397542 -2.170007 22 1 0 0.934047 2.006037 -0.771786 23 1 0 3.740004 -0.067305 -0.135591 24 1 0 2.902701 -0.942588 1.210148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9054300 0.7888332 0.7510349 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 635.6660817442 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 191 RedAO= T EigKep= 2.17D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.011993 0.003950 -0.000301 Ang= 1.45 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7853 S= 0.5175 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=339896865. 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(UB3LYP) = -501.082878385 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7853 S= 0.5175 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7853, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000374881 0.000079248 0.000040410 2 6 -0.000127333 0.001031765 0.000729019 3 6 -0.000051065 0.000262089 -0.000045663 4 6 0.000264525 -0.000151819 -0.000026389 5 1 0.000059035 -0.000955770 -0.000828762 6 1 0.000003956 0.000124711 -0.000095669 7 1 0.000032407 -0.000068406 -0.000129346 8 1 -0.000101609 0.000014362 0.000070310 9 6 0.000525628 0.000076200 -0.000809615 10 6 0.000083215 -0.000126159 0.000384855 11 1 0.000003345 0.000008005 -0.000010916 12 1 0.000026243 -0.000085420 0.000184172 13 6 0.000039200 -0.000096306 -0.000058108 14 6 -0.000031751 -0.000043124 0.000023680 15 1 0.000004335 0.000043474 -0.000023197 16 1 -0.000048820 -0.000055120 0.000018116 17 1 0.000005882 0.000004583 0.000005472 18 8 0.000185472 -0.000787482 0.000626226 19 8 0.000327399 -0.000526679 -0.000114614 20 6 -0.000739212 0.000448965 -0.000472201 21 1 -0.000021275 -0.000017133 -0.000008405 22 1 0.000139750 -0.000200998 -0.000227342 23 1 -0.000282247 0.000354348 0.000009663 24 1 0.000077800 0.000666668 0.000758305 ------------------------------------------------------------------- Cartesian Forces: Max 0.001031765 RMS 0.000344186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001002405 RMS 0.000200390 Search for a saddle point. Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03665 0.00089 0.00132 0.00251 0.00346 Eigenvalues --- 0.00466 0.00697 0.00808 0.00940 0.01031 Eigenvalues --- 0.01639 0.01689 0.01782 0.02109 0.02711 Eigenvalues --- 0.03001 0.03569 0.03893 0.04128 0.04196 Eigenvalues --- 0.04571 0.04614 0.04840 0.04969 0.05405 Eigenvalues --- 0.06212 0.06554 0.06681 0.07983 0.08369 Eigenvalues --- 0.08676 0.09294 0.09608 0.10216 0.10543 Eigenvalues --- 0.11580 0.12489 0.14182 0.14584 0.18294 Eigenvalues --- 0.19325 0.19487 0.22094 0.23729 0.25948 Eigenvalues --- 0.26946 0.27573 0.28364 0.28839 0.29525 Eigenvalues --- 0.29859 0.30340 0.30467 0.31182 0.31358 Eigenvalues --- 0.31664 0.32159 0.33320 0.33503 0.35431 Eigenvalues --- 0.35579 0.35638 0.36478 0.38758 0.41645 Eigenvalues --- 0.58588 Eigenvectors required to have negative eigenvalues: R5 D62 D59 D58 D64 1 -0.70762 0.21590 -0.20971 -0.20799 0.20170 R19 A50 R14 D65 D31 1 -0.19933 -0.14046 0.13642 -0.12837 0.12730 RFO step: Lambda0=8.029466001D-08 Lambda=-2.37447558D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.02428003 RMS(Int)= 0.00705749 Iteration 2 RMS(Cart)= 0.00816051 RMS(Int)= 0.00017199 Iteration 3 RMS(Cart)= 0.00002284 RMS(Int)= 0.00017119 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84205 -0.00088 0.00000 -0.00221 -0.00188 2.84017 R2 2.91317 0.00005 0.00000 0.00011 0.00014 2.91332 R3 2.07408 -0.00062 0.00000 -0.00083 -0.00074 2.07334 R4 2.09103 -0.00007 0.00000 -0.00039 -0.00039 2.09064 R5 4.40089 -0.00012 0.00000 -0.00257 -0.00253 4.39836 R6 2.05991 0.00013 0.00000 0.00026 0.00029 2.06020 R7 2.84452 0.00004 0.00000 0.00020 0.00020 2.84472 R8 2.84966 -0.00006 0.00000 -0.00027 -0.00028 2.84938 R9 2.05954 0.00001 0.00000 -0.00002 -0.00002 2.05952 R10 2.52604 0.00008 0.00000 0.00005 0.00000 2.52605 R11 2.07688 0.00000 0.00000 -0.00018 -0.00018 2.07671 R12 2.07640 0.00001 0.00000 -0.00001 -0.00001 2.07639 R13 6.15146 -0.00018 0.00000 -0.29239 -0.29221 5.85925 R14 2.57633 -0.00042 0.00000 -0.00141 -0.00139 2.57494 R15 2.64455 0.00069 0.00000 0.00060 0.00037 2.64492 R16 2.04049 0.00019 0.00000 0.00046 0.00041 2.04090 R17 2.62478 0.00003 0.00000 -0.00165 -0.00149 2.62329 R18 2.03692 -0.00001 0.00000 -0.00003 -0.00003 2.03689 R19 4.56262 0.00009 0.00000 0.01243 0.01230 4.57492 R20 2.85185 0.00007 0.00000 -0.00033 -0.00037 2.85148 R21 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R22 2.08519 -0.00001 0.00000 0.00029 0.00029 2.08547 R23 2.09316 0.00000 0.00000 -0.00020 -0.00020 2.09296 R24 2.68375 0.00100 0.00000 0.00468 0.00422 2.68797 R25 2.69543 0.00017 0.00000 0.00058 0.00066 2.69609 R26 2.08597 0.00015 0.00000 -0.00049 -0.00049 2.08548 R27 2.06062 0.00069 0.00000 0.00273 0.00254 2.06316 A1 1.96914 0.00012 0.00000 0.00303 0.00297 1.97210 A2 1.93232 -0.00011 0.00000 -0.00950 -0.00878 1.92354 A3 1.89694 -0.00004 0.00000 0.00242 0.00219 1.89913 A4 1.92359 0.00005 0.00000 0.00297 0.00238 1.92597 A5 1.89104 -0.00006 0.00000 0.00010 0.00023 1.89127 A6 1.84600 0.00004 0.00000 0.00107 0.00109 1.84709 A7 1.89277 0.00004 0.00000 -0.01428 -0.01408 1.87869 A8 2.01823 0.00004 0.00000 -0.00312 -0.00301 2.01522 A9 2.04311 -0.00001 0.00000 0.00567 0.00550 2.04860 A10 1.56851 -0.00004 0.00000 -0.00209 -0.00227 1.56623 A11 1.84216 0.00000 0.00000 0.01339 0.01342 1.85558 A12 2.01937 -0.00004 0.00000 -0.00132 -0.00130 2.01807 A13 2.04023 0.00010 0.00000 -0.00005 -0.00006 2.04017 A14 2.16149 -0.00020 0.00000 -0.00009 -0.00007 2.16142 A15 2.08143 0.00010 0.00000 0.00012 0.00011 2.08154 A16 1.96227 0.00013 0.00000 0.00137 0.00140 1.96367 A17 1.91575 -0.00003 0.00000 0.00039 0.00033 1.91607 A18 1.91496 -0.00005 0.00000 -0.00057 -0.00053 1.91443 A19 1.90929 -0.00010 0.00000 -0.00171 -0.00164 1.90765 A20 1.91225 0.00002 0.00000 0.00106 0.00098 1.91322 A21 1.84569 0.00003 0.00000 -0.00067 -0.00067 1.84503 A22 2.19335 0.00050 0.00000 0.04409 0.04387 2.23722 A23 1.97533 -0.00008 0.00000 -0.00219 -0.00223 1.97310 A24 1.73422 -0.00016 0.00000 -0.00949 -0.00952 1.72470 A25 1.46608 0.00012 0.00000 0.01067 0.01075 1.47683 A26 1.89572 0.00003 0.00000 0.00092 0.00094 1.89666 A27 2.23289 0.00001 0.00000 -0.00025 -0.00018 2.23272 A28 2.03686 0.00001 0.00000 -0.00098 -0.00111 2.03575 A29 1.91693 0.00004 0.00000 0.00216 0.00186 1.91879 A30 2.29937 -0.00003 0.00000 0.00020 0.00035 2.29972 A31 2.04550 -0.00002 0.00000 -0.00179 -0.00165 2.04385 A32 1.38856 0.00003 0.00000 0.00355 0.00368 1.39224 A33 2.15815 -0.00008 0.00000 0.00058 0.00056 2.15871 A34 2.08948 0.00004 0.00000 -0.00017 -0.00017 2.08932 A35 2.03556 0.00004 0.00000 -0.00041 -0.00040 2.03516 A36 1.97547 0.00010 0.00000 0.00157 0.00160 1.97707 A37 1.93010 -0.00001 0.00000 -0.00029 -0.00036 1.92975 A38 1.92598 -0.00007 0.00000 -0.00036 -0.00031 1.92567 A39 1.91262 -0.00005 0.00000 -0.00098 -0.00096 1.91166 A40 1.89828 0.00000 0.00000 0.00037 0.00033 1.89861 A41 1.81431 0.00001 0.00000 -0.00049 -0.00049 1.81383 A42 1.82808 0.00003 0.00000 0.00573 0.00546 1.83354 A43 1.79892 0.00052 0.00000 0.00815 0.00787 1.80679 A44 1.87068 -0.00059 0.00000 0.00190 0.00168 1.87236 A45 1.91164 0.00034 0.00000 0.00126 0.00139 1.91303 A46 1.92087 0.00000 0.00000 -0.00060 -0.00095 1.91992 A47 1.90634 0.00009 0.00000 0.00193 0.00195 1.90829 A48 1.91205 0.00033 0.00000 -0.00253 -0.00215 1.90990 A49 1.94086 -0.00018 0.00000 -0.00180 -0.00178 1.93909 A50 1.49492 -0.00015 0.00000 -0.00919 -0.00925 1.48566 A51 1.58028 -0.00028 0.00000 0.03246 0.03236 1.61264 D1 -1.22682 -0.00011 0.00000 -0.02855 -0.02863 -1.25545 D2 -2.95568 -0.00010 0.00000 -0.01708 -0.01722 -2.97290 D3 0.85345 -0.00008 0.00000 -0.01829 -0.01836 0.83509 D4 0.93826 -0.00004 0.00000 -0.02965 -0.03002 0.90824 D5 -0.79060 -0.00003 0.00000 -0.01819 -0.01860 -0.80920 D6 3.01854 -0.00001 0.00000 -0.01939 -0.01975 2.99879 D7 2.95864 -0.00008 0.00000 -0.03225 -0.03233 2.92631 D8 1.22978 -0.00006 0.00000 -0.02079 -0.02091 1.20886 D9 -1.24427 -0.00004 0.00000 -0.02200 -0.02206 -1.26633 D10 -0.68865 -0.00001 0.00000 0.00666 0.00678 -0.68187 D11 1.44080 -0.00007 0.00000 0.00568 0.00587 1.44667 D12 -2.82133 -0.00008 0.00000 0.00477 0.00495 -2.81638 D13 -2.85853 0.00001 0.00000 0.01462 0.01430 -2.84423 D14 -0.72908 -0.00006 0.00000 0.01364 0.01339 -0.71569 D15 1.29198 -0.00007 0.00000 0.01273 0.01247 1.30444 D16 1.41245 -0.00003 0.00000 0.01168 0.01158 1.42403 D17 -2.74128 -0.00009 0.00000 0.01071 0.01067 -2.73061 D18 -0.72022 -0.00010 0.00000 0.00979 0.00975 -0.71048 D19 -1.20155 -0.00050 0.00000 -0.03525 -0.03565 -1.23720 D20 0.98938 -0.00039 0.00000 -0.03604 -0.03644 0.95294 D21 3.02979 -0.00042 0.00000 -0.03384 -0.03436 2.99544 D22 1.06692 -0.00011 0.00000 0.00444 0.00410 1.07101 D23 -0.94014 -0.00003 0.00000 0.00943 0.00903 -0.93111 D24 -2.96722 -0.00006 0.00000 0.00867 0.00845 -2.95877 D25 3.11046 -0.00007 0.00000 -0.00207 -0.00221 3.10824 D26 1.10340 0.00001 0.00000 0.00292 0.00272 1.10612 D27 -0.92368 -0.00003 0.00000 0.00216 0.00215 -0.92154 D28 -1.13571 -0.00013 0.00000 -0.00226 -0.00242 -1.13813 D29 3.14042 -0.00005 0.00000 0.00273 0.00251 -3.14025 D30 1.11334 -0.00008 0.00000 0.00197 0.00194 1.11528 D31 2.29741 0.00007 0.00000 -0.01908 -0.01890 2.27851 D32 0.36915 0.00004 0.00000 -0.00142 -0.00144 0.36772 D33 -1.50254 0.00006 0.00000 -0.01517 -0.01512 -1.51766 D34 -0.54975 0.00001 0.00000 0.01901 0.01895 -0.53079 D35 -2.70340 0.00000 0.00000 0.01937 0.01931 -2.68409 D36 1.58211 0.00003 0.00000 0.02034 0.02029 1.60240 D37 1.55738 0.00006 0.00000 0.01437 0.01454 1.57191 D38 -0.59628 0.00006 0.00000 0.01473 0.01489 -0.58139 D39 -2.59395 0.00009 0.00000 0.01570 0.01587 -2.57809 D40 -3.02336 0.00000 0.00000 0.01849 0.01845 -3.00491 D41 1.10617 0.00000 0.00000 0.01884 0.01881 1.12498 D42 -0.89151 0.00002 0.00000 0.01981 0.01978 -0.87172 D43 -2.86201 -0.00005 0.00000 0.00154 0.00151 -2.86050 D44 1.28806 -0.00002 0.00000 0.00132 0.00131 1.28937 D45 -0.72780 -0.00002 0.00000 0.00249 0.00248 -0.72531 D46 0.28789 -0.00007 0.00000 0.00369 0.00358 0.29146 D47 -1.84523 -0.00004 0.00000 0.00348 0.00338 -1.84185 D48 2.42210 -0.00003 0.00000 0.00465 0.00456 2.42666 D49 0.00688 -0.00004 0.00000 -0.00249 -0.00246 0.00442 D50 -3.13238 -0.00001 0.00000 -0.00285 -0.00276 -3.13514 D51 -3.12623 -0.00005 0.00000 -0.00029 -0.00034 -3.12657 D52 0.01770 -0.00002 0.00000 -0.00065 -0.00064 0.01706 D53 0.65949 0.00038 0.00000 0.05073 0.05101 0.71051 D54 -1.74964 0.00020 0.00000 0.01826 0.01834 -1.73131 D55 1.15931 0.00011 0.00000 0.02110 0.02116 1.18047 D56 0.15849 -0.00002 0.00000 0.00628 0.00635 0.16484 D57 3.06745 -0.00010 0.00000 0.00912 0.00917 3.07662 D58 2.77203 0.00010 0.00000 0.00542 0.00536 2.77739 D59 -0.60220 0.00001 0.00000 0.00826 0.00818 -0.59401 D60 2.19904 -0.00018 0.00000 -0.03566 -0.03576 2.16328 D61 0.13160 -0.00003 0.00000 -0.02907 -0.02915 0.10245 D62 -2.54900 -0.00013 0.00000 -0.02849 -0.02852 -2.57752 D63 0.36959 0.00003 0.00000 -0.00137 -0.00133 0.36826 D64 2.37368 0.00002 0.00000 0.00438 0.00449 2.37817 D65 -1.33183 0.00015 0.00000 0.00395 0.00398 -1.32785 D66 -0.37579 -0.00010 0.00000 0.01827 0.01833 -0.35746 D67 2.96042 -0.00003 0.00000 0.01569 0.01576 2.97618 D68 -0.89540 0.00001 0.00000 0.00472 0.00466 -0.89074 D69 0.11136 0.00000 0.00000 -0.00947 -0.00934 0.10201 D70 2.27461 0.00002 0.00000 -0.00946 -0.00938 2.26523 D71 -2.03589 0.00002 0.00000 -0.01035 -0.01028 -2.04618 D72 -3.03250 -0.00003 0.00000 -0.00912 -0.00905 -3.04156 D73 -0.86925 0.00000 0.00000 -0.00911 -0.00909 -0.87834 D74 1.10343 -0.00001 0.00000 -0.01000 -0.00999 1.09344 D75 -0.36516 0.00017 0.00000 0.04171 0.04167 -0.32349 D76 1.70103 0.00013 0.00000 0.04578 0.04572 1.74675 D77 -2.44325 0.00012 0.00000 0.04397 0.04379 -2.39946 D78 0.45255 -0.00010 0.00000 -0.03746 -0.03739 0.41516 D79 -1.61707 -0.00022 0.00000 -0.04108 -0.04107 -1.65814 D80 2.53632 -0.00026 0.00000 -0.03848 -0.03875 2.49757 D81 0.66203 -0.00005 0.00000 -0.00800 -0.00804 0.65399 D82 -1.39059 0.00048 0.00000 -0.00844 -0.00824 -1.39883 D83 2.78361 0.00026 0.00000 -0.00801 -0.00812 2.77549 Item Value Threshold Converged? Maximum Force 0.001002 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.162321 0.001800 NO RMS Displacement 0.030014 0.001200 NO Predicted change in Energy=-1.318632D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.881810 0.204127 1.576458 2 6 0 0.775414 -1.071544 0.788920 3 6 0 2.211881 1.106312 -0.384951 4 6 0 1.214383 1.427462 0.699209 5 1 0 -0.042578 0.379347 2.140884 6 1 0 1.680645 0.090540 2.333361 7 1 0 0.294636 1.818576 0.242288 8 1 0 1.602617 2.239953 1.328852 9 6 0 -1.192785 -0.973799 -0.449612 10 6 0 -1.213916 0.059975 -1.337048 11 1 0 2.701955 1.950468 -0.869726 12 1 0 0.382644 -1.928809 1.336082 13 6 0 2.508655 -0.135999 -0.779192 14 6 0 1.877277 -1.373932 -0.191170 15 1 0 1.505870 -2.020610 -1.004658 16 1 0 2.666836 -1.981395 0.292819 17 1 0 3.245864 -0.291110 -1.566371 18 8 0 -2.086434 -0.690489 0.589663 19 8 0 -1.938447 1.120782 -0.810924 20 6 0 -2.742573 0.508620 0.196124 21 1 0 -0.641837 0.251114 -2.230362 22 1 0 -0.998477 -2.017046 -0.650294 23 1 0 -3.733982 0.267441 -0.224409 24 1 0 -2.831312 1.183285 1.049896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502955 0.000000 3 C 2.535774 2.860851 0.000000 4 C 1.541661 2.538853 1.507828 0.000000 5 H 1.097165 2.145228 3.462789 2.181037 0.000000 6 H 1.106318 2.134287 2.950123 2.162224 1.757826 7 H 2.175139 2.980394 2.139294 1.098946 2.406192 8 H 2.173812 3.455692 2.143237 1.098780 2.613028 9 C 3.129922 2.327514 3.990337 3.588913 3.140804 10 C 3.591847 3.123701 3.706400 3.451522 3.683753 11 H 3.513752 3.949080 1.089853 2.224402 4.366309 12 H 2.203716 1.090209 3.939546 3.515956 2.481149 13 C 2.882949 2.517607 1.336726 2.511020 3.911677 14 C 2.570162 1.505363 2.510203 3.013306 3.492607 15 H 3.464255 2.156667 3.264985 3.857114 4.248754 16 H 3.100089 2.156716 3.193789 3.727610 4.040961 17 H 3.963759 3.501371 2.101824 3.494748 5.000710 18 O 3.253395 2.893973 4.759609 3.923405 2.779961 19 O 3.807060 3.838077 4.172156 3.509258 3.585696 20 C 3.890269 3.901866 5.024092 4.093271 3.329982 21 H 4.100681 3.588049 3.504371 3.662204 4.413994 22 H 3.664358 2.472246 4.486889 4.310747 3.800936 23 H 4.955065 4.811898 6.006893 5.165755 4.385612 24 H 3.875990 4.261554 5.243902 4.068200 3.100582 6 7 8 9 10 6 H 0.000000 7 H 3.046262 0.000000 8 H 2.373837 1.751854 0.000000 9 C 4.139366 3.238596 4.615778 0.000000 10 C 4.674539 2.804053 4.448841 1.362599 0.000000 11 H 3.842158 2.655025 2.475094 4.888438 4.373374 12 H 2.599451 3.904743 4.343612 2.565682 3.694575 13 C 3.228762 3.125006 3.303014 3.809355 3.769237 14 C 2.925167 3.589533 3.930149 3.106795 3.595080 15 H 3.953463 4.214417 4.858706 2.947309 3.440429 16 H 3.070717 4.479918 4.475009 4.057478 4.678023 17 H 4.219417 4.053612 4.181968 4.627615 4.479453 18 O 4.223905 3.476431 4.768961 1.399631 2.244259 19 O 4.903647 2.565703 4.286061 2.252515 1.388187 20 C 4.930257 3.307984 4.812615 2.239729 2.211038 21 H 5.123209 3.073746 4.654144 2.230476 1.077877 22 H 4.530101 4.144978 5.367006 1.079997 2.198195 23 H 5.990965 4.342071 5.897686 2.837089 2.762560 24 H 4.816548 3.290498 4.566628 3.096176 3.094398 11 12 13 14 15 11 H 0.000000 12 H 5.029273 0.000000 13 C 2.097357 3.494063 0.000000 14 C 3.491729 2.207785 1.508936 0.000000 15 H 4.149492 2.597908 2.146665 1.103584 0.000000 16 H 4.100280 2.511712 2.140027 1.107547 1.741501 17 H 2.409528 4.393668 1.089581 2.221871 2.516797 18 O 5.659783 2.861280 4.826600 4.097292 4.149184 19 O 4.714358 4.392846 4.621387 4.600809 4.665747 20 C 5.732177 4.124020 5.379793 5.003700 5.088040 21 H 3.989997 4.303620 3.490179 3.625606 3.357935 22 H 5.429781 2.420944 3.981825 2.982340 2.529297 23 H 6.683584 4.919883 6.280212 5.846489 5.770616 24 H 5.906824 4.482917 5.796665 5.500038 5.770380 16 17 18 19 20 16 H 0.000000 17 H 2.578550 0.000000 18 O 4.934383 5.765535 0.000000 19 O 5.661306 5.425977 2.294395 0.000000 20 C 5.955773 6.293436 1.422411 1.426712 0.000000 21 H 4.722061 3.981095 3.305453 2.110053 3.219819 22 H 3.784872 4.672524 2.116813 3.279529 3.183910 23 H 6.804062 7.129593 2.072379 2.072712 1.103588 24 H 6.388897 6.778700 2.068257 2.064889 1.091776 21 22 23 24 21 H 0.000000 22 H 2.787177 0.000000 23 H 3.685847 3.589324 0.000000 24 H 4.052510 4.061041 1.810369 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943438 -0.129021 1.534950 2 6 0 -0.849771 1.105002 0.682139 3 6 0 -2.159693 -1.185556 -0.423266 4 6 0 -1.196708 -1.409819 0.715115 5 1 0 -0.037325 -0.238671 2.143808 6 1 0 -1.776053 -0.004310 2.252683 7 1 0 -0.245882 -1.790624 0.316869 8 1 0 -1.581605 -2.200774 1.373568 9 6 0 1.169649 1.013523 -0.471507 10 6 0 1.263332 -0.065484 -1.298333 11 1 0 -2.599595 -2.072527 -0.878839 12 1 0 -0.510042 2.004816 1.195436 13 6 0 -2.483522 0.021532 -0.897512 14 6 0 -1.920566 1.312310 -0.355425 15 1 0 -1.539132 1.927184 -1.188693 16 1 0 -2.750095 1.915322 0.062808 17 1 0 -3.192913 0.105983 -1.720203 18 8 0 2.029443 0.820703 0.615940 19 8 0 2.002532 -1.068332 -0.686008 20 6 0 2.742816 -0.372724 0.315798 21 1 0 0.735327 -0.326144 -2.201155 22 1 0 0.947208 2.036333 -0.737540 23 1 0 3.741515 -0.117960 -0.078666 24 1 0 2.820194 -0.996167 1.208718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9080651 0.7910599 0.7517316 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 635.9419615931 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 191 RedAO= T EigKep= 2.17D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.012825 -0.002813 0.000657 Ang= -1.51 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7853 S= 0.5175 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=339896865. 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(UB3LYP) = -501.083002426 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7853 S= 0.5175 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7853, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161920 0.000010662 0.000031469 2 6 -0.000111688 0.000442683 0.000265753 3 6 -0.000035954 0.000074394 -0.000022122 4 6 0.000080276 -0.000046108 -0.000017271 5 1 0.000159037 -0.000378230 -0.000281402 6 1 0.000012502 0.000061928 -0.000037102 7 1 0.000007331 -0.000031116 -0.000053725 8 1 -0.000036558 0.000004893 0.000023125 9 6 0.000188969 0.000090074 -0.000284299 10 6 0.000042199 -0.000084149 0.000091941 11 1 -0.000002702 0.000000811 -0.000008635 12 1 0.000014646 -0.000064601 0.000069991 13 6 -0.000005084 -0.000027440 -0.000029733 14 6 -0.000054258 -0.000012849 0.000020250 15 1 -0.000013982 0.000009398 -0.000000450 16 1 -0.000014754 -0.000012107 0.000010749 17 1 0.000001473 0.000006253 0.000000626 18 8 0.000062966 -0.000229753 0.000265267 19 8 0.000288871 -0.000223613 0.000045733 20 6 -0.000329231 0.000070052 -0.000230515 21 1 0.000009686 -0.000001181 -0.000009955 22 1 0.000064472 -0.000051107 -0.000123071 23 1 -0.000131273 0.000157185 0.000026489 24 1 -0.000035023 0.000233922 0.000246887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442683 RMS 0.000136898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337468 RMS 0.000079191 Search for a saddle point. Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03662 0.00112 0.00127 0.00238 0.00284 Eigenvalues --- 0.00465 0.00684 0.00806 0.00948 0.01033 Eigenvalues --- 0.01634 0.01698 0.01785 0.02096 0.02749 Eigenvalues --- 0.03040 0.03570 0.03903 0.04131 0.04200 Eigenvalues --- 0.04573 0.04602 0.04842 0.04961 0.05411 Eigenvalues --- 0.06224 0.06571 0.06684 0.07987 0.08369 Eigenvalues --- 0.08696 0.09298 0.09627 0.10225 0.10563 Eigenvalues --- 0.11582 0.12491 0.14204 0.14606 0.18309 Eigenvalues --- 0.19372 0.19540 0.22143 0.23903 0.25959 Eigenvalues --- 0.26976 0.27603 0.28400 0.28842 0.29528 Eigenvalues --- 0.29889 0.30347 0.30601 0.31194 0.31366 Eigenvalues --- 0.31672 0.32232 0.33327 0.33527 0.35431 Eigenvalues --- 0.35580 0.35645 0.36508 0.38778 0.41646 Eigenvalues --- 0.58592 Eigenvectors required to have negative eigenvalues: R5 D62 D59 D58 D64 1 -0.70790 0.21424 -0.20957 -0.20839 0.20191 R19 A50 R14 D65 D31 1 -0.19960 -0.13994 0.13629 -0.12788 0.12713 RFO step: Lambda0=2.276992827D-08 Lambda=-1.39093049D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00518367 RMS(Int)= 0.00002259 Iteration 2 RMS(Cart)= 0.00002751 RMS(Int)= 0.00000354 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84017 -0.00034 0.00000 -0.00110 -0.00110 2.83907 R2 2.91332 0.00002 0.00000 0.00002 0.00002 2.91334 R3 2.07334 -0.00028 0.00000 -0.00127 -0.00126 2.07208 R4 2.09064 -0.00002 0.00000 -0.00006 -0.00006 2.09058 R5 4.39836 -0.00015 0.00000 -0.00056 -0.00056 4.39781 R6 2.06020 0.00007 0.00000 0.00039 0.00039 2.06058 R7 2.84472 -0.00004 0.00000 -0.00008 -0.00008 2.84465 R8 2.84938 -0.00003 0.00000 -0.00007 -0.00007 2.84931 R9 2.05952 0.00000 0.00000 0.00000 0.00000 2.05953 R10 2.52605 0.00001 0.00000 0.00007 0.00007 2.52612 R11 2.07671 0.00000 0.00000 -0.00015 -0.00015 2.07656 R12 2.07639 0.00000 0.00000 0.00000 0.00000 2.07640 R13 5.85925 -0.00001 0.00000 -0.05018 -0.05018 5.80907 R14 2.57494 -0.00021 0.00000 -0.00086 -0.00085 2.57408 R15 2.64492 0.00026 0.00000 0.00086 0.00086 2.64578 R16 2.04090 0.00004 0.00000 0.00021 0.00021 2.04111 R17 2.62329 -0.00004 0.00000 -0.00044 -0.00044 2.62285 R18 2.03689 0.00001 0.00000 -0.00001 -0.00001 2.03689 R19 4.57492 0.00006 0.00000 0.00592 0.00591 4.58084 R20 2.85148 0.00002 0.00000 0.00010 0.00010 2.85157 R21 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R22 2.08547 0.00000 0.00000 0.00001 0.00001 2.08548 R23 2.09296 0.00000 0.00000 0.00002 0.00002 2.09298 R24 2.68797 0.00030 0.00000 0.00175 0.00175 2.68972 R25 2.69609 0.00010 0.00000 0.00024 0.00024 2.69634 R26 2.08548 0.00007 0.00000 0.00005 0.00005 2.08552 R27 2.06316 0.00023 0.00000 0.00129 0.00129 2.06445 A1 1.97210 0.00001 0.00000 0.00053 0.00054 1.97264 A2 1.92354 -0.00001 0.00000 -0.00312 -0.00311 1.92043 A3 1.89913 -0.00001 0.00000 0.00069 0.00069 1.89982 A4 1.92597 0.00001 0.00000 0.00164 0.00164 1.92761 A5 1.89127 0.00000 0.00000 -0.00055 -0.00055 1.89072 A6 1.84709 0.00001 0.00000 0.00086 0.00086 1.84795 A7 1.87869 0.00004 0.00000 -0.00112 -0.00111 1.87757 A8 2.01522 0.00001 0.00000 0.00000 0.00000 2.01522 A9 2.04860 0.00003 0.00000 0.00040 0.00039 2.04900 A10 1.56623 0.00002 0.00000 -0.00013 -0.00013 1.56610 A11 1.85558 -0.00008 0.00000 0.00058 0.00058 1.85616 A12 2.01807 -0.00003 0.00000 0.00001 0.00001 2.01809 A13 2.04017 0.00004 0.00000 0.00003 0.00003 2.04021 A14 2.16142 -0.00007 0.00000 -0.00012 -0.00012 2.16130 A15 2.08154 0.00003 0.00000 0.00008 0.00008 2.08163 A16 1.96367 0.00005 0.00000 0.00003 0.00003 1.96370 A17 1.91607 -0.00002 0.00000 0.00022 0.00022 1.91629 A18 1.91443 -0.00002 0.00000 -0.00010 -0.00010 1.91433 A19 1.90765 -0.00005 0.00000 -0.00065 -0.00065 1.90700 A20 1.91322 0.00001 0.00000 0.00060 0.00060 1.91382 A21 1.84503 0.00002 0.00000 -0.00011 -0.00011 1.84492 A22 2.23722 0.00011 0.00000 0.00697 0.00697 2.24419 A23 1.97310 -0.00010 0.00000 -0.00183 -0.00182 1.97128 A24 1.72470 -0.00005 0.00000 -0.00078 -0.00078 1.72392 A25 1.47683 0.00007 0.00000 0.00206 0.00206 1.47889 A26 1.89666 0.00005 0.00000 0.00045 0.00044 1.89711 A27 2.23272 -0.00002 0.00000 -0.00021 -0.00021 2.23251 A28 2.03575 0.00000 0.00000 -0.00004 -0.00003 2.03571 A29 1.91879 -0.00003 0.00000 -0.00013 -0.00014 1.91866 A30 2.29972 0.00000 0.00000 0.00000 0.00000 2.29972 A31 2.04385 0.00002 0.00000 -0.00033 -0.00032 2.04352 A32 1.39224 -0.00003 0.00000 -0.00097 -0.00097 1.39127 A33 2.15871 -0.00004 0.00000 0.00004 0.00004 2.15875 A34 2.08932 0.00001 0.00000 -0.00007 -0.00007 2.08925 A35 2.03516 0.00003 0.00000 0.00003 0.00003 2.03518 A36 1.97707 0.00003 0.00000 0.00002 0.00002 1.97709 A37 1.92975 -0.00001 0.00000 0.00006 0.00006 1.92981 A38 1.92567 -0.00002 0.00000 -0.00005 -0.00005 1.92562 A39 1.91166 -0.00002 0.00000 -0.00005 -0.00005 1.91161 A40 1.89861 0.00002 0.00000 -0.00002 -0.00002 1.89859 A41 1.81383 0.00001 0.00000 0.00004 0.00004 1.81386 A42 1.83354 -0.00001 0.00000 0.00114 0.00112 1.83465 A43 1.80679 0.00021 0.00000 0.00250 0.00249 1.80927 A44 1.87236 -0.00024 0.00000 -0.00052 -0.00053 1.87182 A45 1.91303 0.00016 0.00000 0.00154 0.00154 1.91458 A46 1.91992 -0.00001 0.00000 -0.00088 -0.00087 1.91905 A47 1.90829 0.00010 0.00000 0.00051 0.00052 1.90881 A48 1.90990 0.00009 0.00000 0.00096 0.00096 1.91086 A49 1.93909 -0.00010 0.00000 -0.00157 -0.00157 1.93751 A50 1.48566 -0.00007 0.00000 -0.00314 -0.00314 1.48252 A51 1.61264 -0.00010 0.00000 0.00726 0.00726 1.61990 D1 -1.25545 0.00003 0.00000 -0.00144 -0.00144 -1.25690 D2 -2.97290 -0.00002 0.00000 -0.00070 -0.00070 -2.97361 D3 0.83509 -0.00002 0.00000 -0.00129 -0.00129 0.83380 D4 0.90824 0.00004 0.00000 -0.00127 -0.00127 0.90697 D5 -0.80920 -0.00001 0.00000 -0.00053 -0.00053 -0.80974 D6 2.99879 -0.00001 0.00000 -0.00112 -0.00112 2.99767 D7 2.92631 0.00003 0.00000 -0.00157 -0.00158 2.92474 D8 1.20886 -0.00002 0.00000 -0.00083 -0.00083 1.20803 D9 -1.26633 -0.00002 0.00000 -0.00142 -0.00143 -1.26775 D10 -0.68187 0.00001 0.00000 0.00069 0.00069 -0.68118 D11 1.44667 -0.00003 0.00000 0.00004 0.00004 1.44671 D12 -2.81638 -0.00003 0.00000 -0.00003 -0.00003 -2.81641 D13 -2.84423 0.00001 0.00000 0.00314 0.00313 -2.84110 D14 -0.71569 -0.00002 0.00000 0.00248 0.00248 -0.71321 D15 1.30444 -0.00002 0.00000 0.00241 0.00241 1.30685 D16 1.42403 0.00000 0.00000 0.00153 0.00153 1.42556 D17 -2.73061 -0.00003 0.00000 0.00087 0.00087 -2.72974 D18 -0.71048 -0.00003 0.00000 0.00081 0.00081 -0.70967 D19 -1.23720 -0.00018 0.00000 -0.00675 -0.00676 -1.24396 D20 0.95294 -0.00017 0.00000 -0.00712 -0.00713 0.94581 D21 2.99544 -0.00016 0.00000 -0.00646 -0.00646 2.98897 D22 1.07101 -0.00002 0.00000 -0.00379 -0.00379 1.06722 D23 -0.93111 -0.00002 0.00000 -0.00322 -0.00322 -0.93433 D24 -2.95877 -0.00003 0.00000 -0.00346 -0.00346 -2.96223 D25 3.10824 0.00000 0.00000 -0.00401 -0.00401 3.10424 D26 1.10612 0.00000 0.00000 -0.00343 -0.00343 1.10269 D27 -0.92154 -0.00001 0.00000 -0.00368 -0.00368 -0.92522 D28 -1.13813 -0.00003 0.00000 -0.00395 -0.00395 -1.14208 D29 -3.14025 -0.00003 0.00000 -0.00338 -0.00338 3.13956 D30 1.11528 -0.00004 0.00000 -0.00362 -0.00363 1.11165 D31 2.27851 0.00007 0.00000 -0.00056 -0.00056 2.27795 D32 0.36772 0.00001 0.00000 0.00076 0.00076 0.36847 D33 -1.51766 0.00009 0.00000 0.00017 0.00017 -1.51748 D34 -0.53079 -0.00002 0.00000 0.00086 0.00086 -0.52993 D35 -2.68409 0.00000 0.00000 0.00088 0.00087 -2.68322 D36 1.60240 0.00001 0.00000 0.00082 0.00082 1.60322 D37 1.57191 -0.00001 0.00000 0.00011 0.00012 1.57203 D38 -0.58139 0.00001 0.00000 0.00012 0.00013 -0.58126 D39 -2.57809 0.00002 0.00000 0.00007 0.00008 -2.57801 D40 -3.00491 -0.00004 0.00000 0.00027 0.00027 -3.00463 D41 1.12498 -0.00002 0.00000 0.00028 0.00028 1.12526 D42 -0.87172 -0.00001 0.00000 0.00023 0.00023 -0.87149 D43 -2.86050 -0.00002 0.00000 -0.00044 -0.00044 -2.86094 D44 1.28937 -0.00001 0.00000 -0.00028 -0.00028 1.28910 D45 -0.72531 -0.00001 0.00000 -0.00011 -0.00011 -0.72542 D46 0.29146 -0.00003 0.00000 0.00031 0.00031 0.29177 D47 -1.84185 -0.00001 0.00000 0.00047 0.00047 -1.84138 D48 2.42666 -0.00001 0.00000 0.00063 0.00063 2.42729 D49 0.00442 -0.00001 0.00000 -0.00099 -0.00099 0.00343 D50 -3.13514 -0.00001 0.00000 -0.00078 -0.00078 -3.13591 D51 -3.12657 -0.00001 0.00000 -0.00023 -0.00023 -3.12680 D52 0.01706 -0.00001 0.00000 -0.00001 -0.00001 0.01705 D53 0.71051 0.00012 0.00000 0.00532 0.00531 0.71582 D54 -1.73131 0.00008 0.00000 0.00455 0.00455 -1.72676 D55 1.18047 0.00002 0.00000 0.00200 0.00200 1.18247 D56 0.16484 0.00000 0.00000 0.00295 0.00295 0.16779 D57 3.07662 -0.00006 0.00000 0.00040 0.00041 3.07702 D58 2.77739 0.00007 0.00000 0.00341 0.00340 2.78079 D59 -0.59401 0.00002 0.00000 0.00086 0.00085 -0.59316 D60 2.16328 -0.00009 0.00000 -0.00991 -0.00991 2.15337 D61 0.10245 0.00002 0.00000 -0.00767 -0.00768 0.09477 D62 -2.57752 -0.00003 0.00000 -0.00799 -0.00799 -2.58551 D63 0.36826 0.00001 0.00000 0.00075 0.00075 0.36902 D64 2.37817 -0.00006 0.00000 0.00001 0.00002 2.37819 D65 -1.32785 0.00004 0.00000 0.00061 0.00061 -1.32724 D66 -0.35746 -0.00007 0.00000 0.00267 0.00268 -0.35479 D67 2.97618 -0.00002 0.00000 0.00476 0.00476 2.98094 D68 -0.89074 0.00003 0.00000 -0.00248 -0.00248 -0.89322 D69 0.10201 0.00000 0.00000 0.00026 0.00026 0.10228 D70 2.26523 -0.00001 0.00000 0.00031 0.00031 2.26554 D71 -2.04618 0.00000 0.00000 0.00032 0.00032 -2.04586 D72 -3.04156 0.00000 0.00000 0.00005 0.00005 -3.04150 D73 -0.87834 -0.00001 0.00000 0.00010 0.00010 -0.87824 D74 1.09344 0.00000 0.00000 0.00011 0.00011 1.09355 D75 -0.32349 0.00001 0.00000 0.00981 0.00981 -0.31368 D76 1.74675 0.00007 0.00000 0.01097 0.01097 1.75772 D77 -2.39946 0.00004 0.00000 0.00945 0.00945 -2.39001 D78 0.41516 0.00003 0.00000 -0.00777 -0.00777 0.40738 D79 -1.65814 -0.00007 0.00000 -0.00960 -0.00960 -1.66774 D80 2.49757 -0.00006 0.00000 -0.00859 -0.00859 2.48898 D81 0.65399 0.00002 0.00000 0.00267 0.00267 0.65665 D82 -1.39883 0.00026 0.00000 0.00325 0.00326 -1.39558 D83 2.77549 0.00014 0.00000 0.00298 0.00298 2.77847 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.027687 0.001800 NO RMS Displacement 0.005183 0.001200 NO Predicted change in Energy=-6.968636D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.876810 0.205131 1.573308 2 6 0 0.774030 -1.071432 0.787848 3 6 0 2.211603 1.106205 -0.385413 4 6 0 1.211060 1.427804 0.695753 5 1 0 -0.050169 0.377388 2.133078 6 1 0 1.673117 0.094152 2.333208 7 1 0 0.292608 1.817701 0.235386 8 1 0 1.596459 2.241316 1.325821 9 6 0 -1.192213 -0.976469 -0.453447 10 6 0 -1.212565 0.059553 -1.337578 11 1 0 2.702194 1.950174 -0.869994 12 1 0 0.380858 -1.928470 1.335481 13 6 0 2.509789 -0.136388 -0.777818 14 6 0 1.878054 -1.374132 -0.189648 15 1 0 1.508801 -2.021977 -1.003193 16 1 0 2.667062 -1.980464 0.296677 17 1 0 3.248662 -0.291853 -1.563367 18 8 0 -2.087658 -0.697109 0.585962 19 8 0 -1.935080 1.119583 -0.807746 20 6 0 -2.738003 0.509181 0.201510 21 1 0 -0.639510 0.253442 -2.229670 22 1 0 -0.996674 -2.019029 -0.657090 23 1 0 -3.734428 0.278708 -0.213195 24 1 0 -2.816661 1.180256 1.059960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502373 0.000000 3 C 2.535783 2.860989 0.000000 4 C 1.541673 2.538830 1.507791 0.000000 5 H 1.096497 2.141968 3.462598 2.181737 0.000000 6 H 1.106286 2.134263 2.950443 2.161801 1.757836 7 H 2.175250 2.980616 2.138728 1.098868 2.406914 8 H 2.173752 3.455445 2.143642 1.098781 2.614819 9 C 3.128063 2.327219 3.991006 3.588442 3.134854 10 C 3.586076 3.121398 3.705000 3.446811 3.673913 11 H 3.513820 3.949223 1.089855 2.224392 4.366647 12 H 2.203357 1.090413 3.939842 3.516115 2.477686 13 C 2.882889 2.517633 1.336763 2.510938 3.910328 14 C 2.569936 1.505322 2.510309 3.013248 3.490117 15 H 3.463781 2.156676 3.265135 3.856949 4.245413 16 H 3.100260 2.156654 3.193778 3.727667 4.039205 17 H 3.963761 3.501393 2.101817 3.494663 4.999387 18 O 3.252224 2.893119 4.762264 3.925411 2.774792 19 O 3.796363 3.832199 4.168156 3.500530 3.571021 20 C 3.878293 3.895704 5.019912 4.084513 3.312518 21 H 4.094412 3.585918 3.501048 3.655385 4.404118 22 H 3.664901 2.474102 4.487085 4.311024 3.797857 23 H 4.945758 4.811565 6.005805 5.157951 4.369038 24 H 3.854365 4.247024 5.232402 4.051724 3.074030 6 7 8 9 10 6 H 0.000000 7 H 3.045863 0.000000 8 H 2.372977 1.751720 0.000000 9 C 4.137849 3.238298 4.614827 0.000000 10 C 4.669371 2.798366 4.443468 1.362146 0.000000 11 H 3.842437 2.654340 2.475686 4.889291 4.372463 12 H 2.599306 3.905355 4.343374 2.565370 3.692760 13 C 3.229807 3.124250 3.303475 3.809957 3.769303 14 C 2.926202 3.589163 3.930319 3.107131 3.595153 15 H 3.954311 4.213826 4.858771 2.948013 3.442443 16 H 3.072364 4.479715 4.475350 4.057671 4.678030 17 H 4.220739 4.052652 4.182598 4.628389 4.480738 18 O 4.221657 3.480351 4.770163 1.400084 2.244623 19 O 4.892462 2.556969 4.275765 2.251846 1.387953 20 C 4.916743 3.301209 4.801243 2.241783 2.213124 21 H 5.117956 3.064678 4.646797 2.230051 1.077874 22 H 4.531577 4.144787 5.367198 1.080109 2.197766 23 H 5.979947 4.334368 5.885470 2.845355 2.769848 24 H 4.791544 3.279301 4.546665 3.095270 3.094719 11 12 13 14 15 11 H 0.000000 12 H 5.029573 0.000000 13 C 2.097442 3.494272 0.000000 14 C 3.491861 2.207919 1.508987 0.000000 15 H 4.149689 2.598152 2.146675 1.103588 0.000000 16 H 4.100277 2.511682 2.140068 1.107558 1.741538 17 H 2.409581 4.393874 1.089582 2.221935 2.516791 18 O 5.663091 2.858601 4.828128 4.097170 4.149121 19 O 4.711483 4.387211 4.619006 4.597896 4.665609 20 C 5.728903 4.117685 5.377282 5.000785 5.088557 21 H 3.986804 4.302580 3.489688 3.626130 3.361104 22 H 5.429689 2.424074 3.981731 2.983027 2.529268 23 H 6.682461 4.919919 6.283418 5.850845 5.780025 24 H 5.897056 4.468134 5.786368 5.488786 5.763724 16 17 18 19 20 16 H 0.000000 17 H 2.578648 0.000000 18 O 4.933361 5.767162 0.000000 19 O 5.657716 5.425338 2.294792 0.000000 20 C 5.951648 6.292583 1.423337 1.426841 0.000000 21 H 4.722943 3.982360 3.305822 2.109637 3.221756 22 H 3.786042 4.671974 2.117285 3.279357 3.187674 23 H 6.807562 7.135267 2.074300 2.073213 1.103612 24 H 6.375263 6.770309 2.068966 2.066202 1.092459 21 22 23 24 21 H 0.000000 22 H 2.786520 0.000000 23 H 3.693958 3.601657 0.000000 24 H 4.052238 4.061532 1.809974 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936536 -0.133957 1.533132 2 6 0 -0.846861 1.102949 0.685106 3 6 0 -2.160435 -1.183976 -0.423837 4 6 0 -1.193125 -1.412034 0.710065 5 1 0 -0.027133 -0.242780 2.135998 6 1 0 -1.765781 -0.012883 2.255324 7 1 0 -0.244157 -1.791409 0.306277 8 1 0 -1.574876 -2.205266 1.367612 9 6 0 1.169275 1.015715 -0.474003 10 6 0 1.260597 -0.063431 -1.300166 11 1 0 -2.601874 -2.069415 -0.880907 12 1 0 -0.505663 2.001137 1.200706 13 6 0 -2.485614 0.024767 -0.893021 14 6 0 -1.920973 1.313742 -0.348258 15 1 0 -1.542319 1.931511 -1.180658 16 1 0 -2.749200 1.915209 0.074781 17 1 0 -3.197618 0.111988 -1.713162 18 8 0 2.031830 0.823788 0.611998 19 8 0 1.997735 -1.067281 -0.687528 20 6 0 2.738302 -0.376207 0.317387 21 1 0 0.730507 -0.324318 -2.201696 22 1 0 0.946019 2.038407 -0.740264 23 1 0 3.741848 -0.131238 -0.070999 24 1 0 2.805955 -0.998406 1.212796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9085277 0.7923362 0.7523993 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 636.0942164593 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 191 RedAO= T EigKep= 2.17D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001077 -0.000625 0.000138 Ang= -0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7853 S= 0.5175 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=339896865. 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(UB3LYP) = -501.083009887 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7852 S= 0.5175 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7852, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071541 -0.000023632 -0.000064651 2 6 -0.000018465 0.000036875 0.000049783 3 6 -0.000021088 0.000016760 -0.000011549 4 6 -0.000007347 -0.000010196 -0.000009177 5 1 -0.000089816 -0.000016913 0.000064029 6 1 -0.000024216 0.000016694 0.000018371 7 1 -0.000020959 -0.000002756 -0.000010565 8 1 0.000005348 -0.000004308 -0.000001407 9 6 -0.000035865 -0.000151399 0.000101495 10 6 0.000010329 0.000092059 0.000085342 11 1 -0.000001661 -0.000003162 -0.000005687 12 1 0.000065483 0.000043712 0.000000645 13 6 0.000005503 -0.000011733 -0.000004198 14 6 -0.000034559 -0.000023057 -0.000011998 15 1 -0.000005940 0.000004097 -0.000002387 16 1 -0.000011681 -0.000007850 -0.000004248 17 1 0.000005504 0.000001379 0.000005005 18 8 0.000031934 -0.000055049 -0.000071438 19 8 -0.000000064 0.000139044 0.000072270 20 6 0.000020048 -0.000122884 -0.000031167 21 1 -0.000008861 0.000000428 -0.000014688 22 1 -0.000020518 0.000010533 -0.000045558 23 1 0.000007534 -0.000031390 0.000017416 24 1 0.000077816 0.000102749 -0.000125638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151399 RMS 0.000049333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154239 RMS 0.000031900 Search for a saddle point. Step number 11 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03652 0.00078 0.00138 0.00262 0.00340 Eigenvalues --- 0.00468 0.00663 0.00811 0.00950 0.01044 Eigenvalues --- 0.01621 0.01700 0.01784 0.01982 0.02758 Eigenvalues --- 0.03024 0.03568 0.03904 0.04129 0.04199 Eigenvalues --- 0.04539 0.04574 0.04842 0.04911 0.05401 Eigenvalues --- 0.06219 0.06575 0.06683 0.07988 0.08368 Eigenvalues --- 0.08698 0.09297 0.09590 0.10224 0.10558 Eigenvalues --- 0.11582 0.12488 0.14172 0.14609 0.18310 Eigenvalues --- 0.19367 0.19544 0.22149 0.23921 0.25959 Eigenvalues --- 0.26978 0.27606 0.28408 0.28843 0.29527 Eigenvalues --- 0.29891 0.30347 0.30632 0.31195 0.31366 Eigenvalues --- 0.31673 0.32245 0.33327 0.33532 0.35431 Eigenvalues --- 0.35580 0.35646 0.36509 0.38778 0.41645 Eigenvalues --- 0.58592 Eigenvectors required to have negative eigenvalues: R5 D59 D62 D58 D64 1 -0.70780 -0.21012 0.20936 -0.20776 0.20205 R19 A50 R14 D31 D65 1 -0.19752 -0.14065 0.13608 0.13002 -0.12852 RFO step: Lambda0=3.771089681D-08 Lambda=-3.35927104D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00377558 RMS(Int)= 0.00001344 Iteration 2 RMS(Cart)= 0.00001431 RMS(Int)= 0.00000433 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83907 -0.00002 0.00000 -0.00017 -0.00016 2.83891 R2 2.91334 0.00000 0.00000 0.00012 0.00012 2.91346 R3 2.07208 0.00007 0.00000 0.00093 0.00093 2.07301 R4 2.09058 -0.00001 0.00000 -0.00005 -0.00005 2.09053 R5 4.39781 -0.00007 0.00000 0.00048 0.00048 4.39829 R6 2.06058 -0.00004 0.00000 -0.00033 -0.00033 2.06026 R7 2.84465 -0.00002 0.00000 -0.00012 -0.00012 2.84453 R8 2.84931 0.00000 0.00000 0.00005 0.00005 2.84937 R9 2.05953 0.00000 0.00000 0.00001 0.00001 2.05953 R10 2.52612 0.00000 0.00000 0.00006 0.00006 2.52617 R11 2.07656 0.00002 0.00000 0.00001 0.00001 2.07657 R12 2.07640 0.00000 0.00000 0.00001 0.00001 2.07641 R13 5.80907 -0.00003 0.00000 -0.03163 -0.03163 5.77744 R14 2.57408 0.00007 0.00000 0.00023 0.00022 2.57431 R15 2.64578 -0.00010 0.00000 -0.00086 -0.00085 2.64492 R16 2.04111 -0.00002 0.00000 -0.00004 -0.00004 2.04107 R17 2.62285 -0.00001 0.00000 -0.00027 -0.00026 2.62259 R18 2.03689 0.00001 0.00000 -0.00001 -0.00001 2.03688 R19 4.58084 0.00004 0.00000 0.00440 0.00440 4.58524 R20 2.85157 0.00000 0.00000 -0.00006 -0.00006 2.85151 R21 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R22 2.08548 0.00000 0.00000 0.00004 0.00004 2.08552 R23 2.09298 -0.00001 0.00000 -0.00005 -0.00005 2.09293 R24 2.68972 0.00003 0.00000 0.00019 0.00019 2.68990 R25 2.69634 -0.00006 0.00000 0.00006 0.00006 2.69640 R26 2.08552 -0.00001 0.00000 -0.00015 -0.00015 2.08537 R27 2.06445 -0.00004 0.00000 -0.00015 -0.00015 2.06430 A1 1.97264 -0.00004 0.00000 0.00020 0.00020 1.97284 A2 1.92043 0.00004 0.00000 -0.00062 -0.00062 1.91980 A3 1.89982 0.00001 0.00000 0.00046 0.00046 1.90028 A4 1.92761 -0.00003 0.00000 0.00045 0.00045 1.92806 A5 1.89072 0.00003 0.00000 0.00015 0.00015 1.89087 A6 1.84795 -0.00001 0.00000 -0.00068 -0.00067 1.84727 A7 1.87757 -0.00001 0.00000 -0.00154 -0.00154 1.87603 A8 2.01522 0.00000 0.00000 -0.00049 -0.00048 2.01474 A9 2.04900 0.00004 0.00000 0.00126 0.00126 2.05026 A10 1.56610 0.00003 0.00000 0.00112 0.00112 1.56722 A11 1.85616 -0.00004 0.00000 -0.00063 -0.00062 1.85553 A12 2.01809 -0.00002 0.00000 -0.00013 -0.00013 2.01796 A13 2.04021 0.00001 0.00000 -0.00021 -0.00021 2.04000 A14 2.16130 0.00000 0.00000 0.00033 0.00033 2.16163 A15 2.08163 0.00000 0.00000 -0.00013 -0.00013 2.08150 A16 1.96370 0.00002 0.00000 0.00029 0.00029 1.96399 A17 1.91629 -0.00001 0.00000 0.00025 0.00025 1.91654 A18 1.91433 -0.00001 0.00000 -0.00009 -0.00009 1.91424 A19 1.90700 -0.00001 0.00000 -0.00021 -0.00021 1.90679 A20 1.91382 0.00000 0.00000 -0.00029 -0.00029 1.91353 A21 1.84492 0.00001 0.00000 0.00004 0.00004 1.84496 A22 2.24419 -0.00009 0.00000 0.00013 0.00011 2.24429 A23 1.97128 -0.00008 0.00000 -0.00104 -0.00105 1.97023 A24 1.72392 0.00004 0.00000 -0.00064 -0.00063 1.72329 A25 1.47889 0.00003 0.00000 0.00151 0.00151 1.48040 A26 1.89711 -0.00002 0.00000 0.00006 0.00006 1.89717 A27 2.23251 0.00002 0.00000 -0.00042 -0.00042 2.23209 A28 2.03571 0.00000 0.00000 0.00043 0.00042 2.03614 A29 1.91866 0.00005 0.00000 0.00070 0.00070 1.91935 A30 2.29972 -0.00002 0.00000 0.00003 0.00003 2.29975 A31 2.04352 -0.00003 0.00000 -0.00031 -0.00031 2.04321 A32 1.39127 -0.00002 0.00000 -0.00029 -0.00029 1.39098 A33 2.15875 -0.00001 0.00000 -0.00001 -0.00001 2.15874 A34 2.08925 0.00000 0.00000 -0.00006 -0.00006 2.08919 A35 2.03518 0.00001 0.00000 0.00007 0.00007 2.03526 A36 1.97709 -0.00001 0.00000 -0.00015 -0.00015 1.97694 A37 1.92981 0.00001 0.00000 -0.00004 -0.00004 1.92977 A38 1.92562 -0.00001 0.00000 0.00016 0.00016 1.92578 A39 1.91161 -0.00001 0.00000 -0.00007 -0.00007 1.91154 A40 1.89859 0.00002 0.00000 0.00017 0.00017 1.89876 A41 1.81386 0.00000 0.00000 -0.00005 -0.00005 1.81381 A42 1.83465 -0.00003 0.00000 0.00049 0.00049 1.83514 A43 1.80927 -0.00009 0.00000 0.00020 0.00020 1.80947 A44 1.87182 0.00008 0.00000 0.00099 0.00098 1.87281 A45 1.91458 -0.00004 0.00000 -0.00077 -0.00076 1.91382 A46 1.91905 0.00006 0.00000 0.00153 0.00152 1.92057 A47 1.90881 0.00003 0.00000 0.00115 0.00114 1.90995 A48 1.91086 -0.00015 0.00000 -0.00346 -0.00345 1.90742 A49 1.93751 0.00002 0.00000 0.00056 0.00056 1.93808 A50 1.48252 -0.00003 0.00000 -0.00083 -0.00083 1.48169 A51 1.61990 0.00000 0.00000 0.00492 0.00491 1.62480 D1 -1.25690 0.00004 0.00000 -0.00136 -0.00136 -1.25826 D2 -2.97361 0.00001 0.00000 -0.00168 -0.00168 -2.97528 D3 0.83380 0.00000 0.00000 -0.00255 -0.00255 0.83125 D4 0.90697 0.00001 0.00000 -0.00110 -0.00111 0.90587 D5 -0.80974 -0.00002 0.00000 -0.00141 -0.00142 -0.81115 D6 2.99767 -0.00003 0.00000 -0.00228 -0.00229 2.99538 D7 2.92474 0.00002 0.00000 -0.00200 -0.00200 2.92274 D8 1.20803 -0.00001 0.00000 -0.00231 -0.00231 1.20572 D9 -1.26775 -0.00002 0.00000 -0.00318 -0.00318 -1.27094 D10 -0.68118 0.00001 0.00000 0.00225 0.00225 -0.67893 D11 1.44671 0.00000 0.00000 0.00236 0.00235 1.44906 D12 -2.81641 0.00000 0.00000 0.00249 0.00249 -2.81392 D13 -2.84110 0.00000 0.00000 0.00258 0.00258 -2.83852 D14 -0.71321 -0.00001 0.00000 0.00268 0.00268 -0.71053 D15 1.30685 -0.00001 0.00000 0.00282 0.00282 1.30967 D16 1.42556 0.00001 0.00000 0.00306 0.00306 1.42861 D17 -2.72974 0.00001 0.00000 0.00316 0.00316 -2.72658 D18 -0.70967 0.00001 0.00000 0.00330 0.00330 -0.70638 D19 -1.24396 0.00000 0.00000 -0.00789 -0.00788 -1.25184 D20 0.94581 -0.00004 0.00000 -0.00775 -0.00775 0.93806 D21 2.98897 -0.00003 0.00000 -0.00773 -0.00773 2.98124 D22 1.06722 -0.00003 0.00000 0.00166 0.00165 1.06887 D23 -0.93433 0.00000 0.00000 0.00231 0.00230 -0.93203 D24 -2.96223 -0.00001 0.00000 0.00167 0.00166 -2.96057 D25 3.10424 -0.00003 0.00000 0.00130 0.00130 3.10553 D26 1.10269 0.00000 0.00000 0.00195 0.00195 1.10464 D27 -0.92522 -0.00001 0.00000 0.00131 0.00131 -0.92391 D28 -1.14208 -0.00005 0.00000 0.00144 0.00144 -1.14064 D29 3.13956 -0.00002 0.00000 0.00209 0.00209 -3.14154 D30 1.11165 -0.00002 0.00000 0.00145 0.00145 1.11310 D31 2.27795 0.00000 0.00000 -0.00193 -0.00193 2.27602 D32 0.36847 0.00000 0.00000 -0.00069 -0.00069 0.36779 D33 -1.51748 0.00004 0.00000 -0.00053 -0.00053 -1.51801 D34 -0.52993 0.00000 0.00000 0.00179 0.00179 -0.52814 D35 -2.68322 0.00001 0.00000 0.00202 0.00203 -2.68119 D36 1.60322 0.00001 0.00000 0.00202 0.00202 1.60524 D37 1.57203 -0.00003 0.00000 0.00012 0.00011 1.57215 D38 -0.58126 -0.00001 0.00000 0.00035 0.00035 -0.58091 D39 -2.57801 -0.00001 0.00000 0.00035 0.00034 -2.57766 D40 -3.00463 -0.00002 0.00000 0.00105 0.00104 -3.00359 D41 1.12526 -0.00001 0.00000 0.00128 0.00128 1.12654 D42 -0.87149 -0.00001 0.00000 0.00128 0.00128 -0.87021 D43 -2.86094 0.00000 0.00000 -0.00094 -0.00094 -2.86189 D44 1.28910 0.00000 0.00000 -0.00130 -0.00130 1.28779 D45 -0.72542 0.00000 0.00000 -0.00107 -0.00107 -0.72650 D46 0.29177 0.00000 0.00000 -0.00094 -0.00094 0.29083 D47 -1.84138 0.00001 0.00000 -0.00130 -0.00130 -1.84267 D48 2.42729 0.00001 0.00000 -0.00106 -0.00106 2.42622 D49 0.00343 0.00001 0.00000 0.00033 0.00033 0.00376 D50 -3.13591 0.00000 0.00000 0.00004 0.00004 -3.13587 D51 -3.12680 0.00001 0.00000 0.00034 0.00034 -3.12646 D52 0.01705 0.00000 0.00000 0.00005 0.00005 0.01709 D53 0.71582 0.00004 0.00000 0.01256 0.01255 0.72837 D54 -1.72676 -0.00001 0.00000 0.00148 0.00148 -1.72528 D55 1.18247 0.00000 0.00000 0.00372 0.00372 1.18619 D56 0.16779 -0.00002 0.00000 0.00023 0.00023 0.16803 D57 3.07702 0.00000 0.00000 0.00247 0.00247 3.07949 D58 2.78079 0.00001 0.00000 0.00053 0.00054 2.78133 D59 -0.59316 0.00002 0.00000 0.00278 0.00278 -0.59038 D60 2.15337 -0.00004 0.00000 -0.00504 -0.00505 2.14832 D61 0.09477 0.00003 0.00000 -0.00360 -0.00361 0.09117 D62 -2.58551 0.00001 0.00000 -0.00360 -0.00360 -2.58911 D63 0.36902 -0.00001 0.00000 -0.00078 -0.00078 0.36823 D64 2.37819 -0.00008 0.00000 -0.00101 -0.00102 2.37717 D65 -1.32724 -0.00006 0.00000 -0.00080 -0.00081 -1.32804 D66 -0.35479 0.00000 0.00000 0.00332 0.00332 -0.35147 D67 2.98094 -0.00001 0.00000 0.00142 0.00142 2.98236 D68 -0.89322 0.00001 0.00000 0.00195 0.00195 -0.89128 D69 0.10228 -0.00001 0.00000 -0.00087 -0.00087 0.10140 D70 2.26554 -0.00002 0.00000 -0.00109 -0.00109 2.26445 D71 -2.04586 -0.00002 0.00000 -0.00110 -0.00110 -2.04695 D72 -3.04150 0.00000 0.00000 -0.00059 -0.00059 -3.04209 D73 -0.87824 -0.00001 0.00000 -0.00080 -0.00080 -0.87905 D74 1.09355 0.00000 0.00000 -0.00082 -0.00082 1.09273 D75 -0.31368 -0.00006 0.00000 0.00558 0.00558 -0.30810 D76 1.75772 0.00001 0.00000 0.00710 0.00709 1.76481 D77 -2.39001 0.00005 0.00000 0.00830 0.00829 -2.38172 D78 0.40738 0.00003 0.00000 -0.00554 -0.00554 0.40185 D79 -1.66774 0.00001 0.00000 -0.00582 -0.00582 -1.67356 D80 2.48898 0.00006 0.00000 -0.00505 -0.00506 2.48392 D81 0.65665 -0.00001 0.00000 -0.00412 -0.00414 0.65252 D82 -1.39558 -0.00005 0.00000 -0.00417 -0.00418 -1.39975 D83 2.77847 0.00000 0.00000 -0.00368 -0.00369 2.77478 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.027909 0.001800 NO RMS Displacement 0.003774 0.001200 NO Predicted change in Energy=-1.657062D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.873454 0.204387 1.573047 2 6 0 0.774296 -1.072532 0.787866 3 6 0 2.208755 1.106929 -0.385068 4 6 0 1.207717 1.427494 0.695986 5 1 0 -0.055552 0.374791 2.130984 6 1 0 1.667752 0.095130 2.335255 7 1 0 0.289460 1.817556 0.235362 8 1 0 1.592881 2.240761 1.326524 9 6 0 -1.191876 -0.979033 -0.454132 10 6 0 -1.210906 0.056686 -1.338830 11 1 0 2.698333 1.951556 -0.869536 12 1 0 0.382805 -1.929948 1.335769 13 6 0 2.508670 -0.135223 -0.777655 14 6 0 1.878235 -1.373861 -0.190055 15 1 0 1.509156 -2.021408 -1.003945 16 1 0 2.667821 -1.980000 0.295515 17 1 0 3.247884 -0.289499 -1.563119 18 8 0 -2.086543 -0.698138 0.584924 19 8 0 -1.931449 1.118459 -0.810169 20 6 0 -2.732248 0.511529 0.202905 21 1 0 -0.639056 0.248457 -2.232144 22 1 0 -0.997457 -2.021795 -0.657688 23 1 0 -3.732097 0.285510 -0.205752 24 1 0 -2.801892 1.185463 1.059792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502286 0.000000 3 C 2.536105 2.860682 0.000000 4 C 1.541739 2.538981 1.507819 0.000000 5 H 1.096988 2.141812 3.463183 2.182487 0.000000 6 H 1.106259 2.134505 2.952385 2.161949 1.757758 7 H 2.175492 2.982103 2.138602 1.098872 2.407071 8 H 2.173746 3.455162 2.143461 1.098787 2.616550 9 C 3.126583 2.327474 3.990025 3.587784 3.131597 10 C 3.584048 3.120737 3.702264 3.445190 3.670919 11 H 3.514114 3.948926 1.089858 2.224284 4.367287 12 H 2.202822 1.090241 3.939290 3.515995 2.477165 13 C 2.883586 2.517431 1.336792 2.511211 3.910950 14 C 2.570794 1.505261 2.510298 3.013678 3.490636 15 H 3.463982 2.156611 3.264803 3.856884 4.244745 16 H 3.102159 2.156698 3.194224 3.728712 4.041132 17 H 3.964515 3.501273 2.101809 3.494839 5.000037 18 O 3.248464 2.892362 4.759069 3.922091 2.768827 19 O 3.792456 3.830824 4.161987 3.495478 3.566850 20 C 3.869459 3.891951 5.011360 4.074978 3.301650 21 H 4.095010 3.586508 3.501241 3.657136 4.403786 22 H 3.665020 2.475850 4.488099 4.311939 3.795722 23 H 4.937794 4.810316 6.000051 5.149663 4.357212 24 H 3.838503 4.238114 5.215398 4.033349 3.057291 6 7 8 9 10 6 H 0.000000 7 H 3.045651 0.000000 8 H 2.372104 1.751754 0.000000 9 C 4.136663 3.238930 4.614399 0.000000 10 C 4.667660 2.798186 4.442467 1.362265 0.000000 11 H 3.844359 2.653569 2.475549 4.888215 4.369545 12 H 2.598269 3.906840 4.342717 2.566634 3.693252 13 C 3.232709 3.124810 3.303261 3.809294 3.766563 14 C 2.929066 3.590310 3.930258 3.106639 3.592902 15 H 3.956658 4.214402 4.858413 2.946933 3.439384 16 H 3.076823 4.481255 4.475857 4.057236 4.675863 17 H 4.223987 4.052960 4.182258 4.627826 4.477830 18 O 4.217543 3.477973 4.767102 1.399632 2.244399 19 O 4.888266 2.552314 4.271524 2.252377 1.387813 20 C 4.907169 3.292033 4.791608 2.241924 2.213212 21 H 5.119180 3.068029 4.649186 2.230172 1.077868 22 H 4.532375 4.146602 5.368085 1.080086 2.197635 23 H 5.970874 4.326046 5.875906 2.848419 2.773559 24 H 4.774239 3.261240 4.527564 3.093406 3.091725 11 12 13 14 15 11 H 0.000000 12 H 5.029028 0.000000 13 C 2.097394 3.493838 0.000000 14 C 3.491799 2.207642 1.508956 0.000000 15 H 4.149296 2.598325 2.146609 1.103609 0.000000 16 H 4.100660 2.511162 2.140146 1.107533 1.741498 17 H 2.409438 4.393553 1.089583 2.221955 2.517014 18 O 5.659627 2.859861 4.825917 4.095932 4.147843 19 O 4.704514 4.387894 4.613830 4.594550 4.661982 20 C 5.719705 4.116765 5.370941 4.996566 5.085447 21 H 3.986905 4.303447 3.488686 3.624748 3.357913 22 H 5.430587 2.426403 3.983274 2.984645 2.530416 23 H 6.675834 4.921074 6.281024 5.850606 5.781844 24 H 5.878919 4.463659 5.772564 5.478672 5.755708 16 17 18 19 20 16 H 0.000000 17 H 2.578524 0.000000 18 O 4.932637 5.765170 0.000000 19 O 5.654756 5.419849 2.295727 0.000000 20 C 5.947860 6.286690 1.423436 1.426872 0.000000 21 H 4.721283 3.980615 3.305621 2.109311 3.221820 22 H 3.787427 4.673711 2.117135 3.279754 3.188707 23 H 6.807552 7.133949 2.073784 2.073996 1.103532 24 H 6.365692 6.756846 2.070067 2.063715 1.092379 21 22 23 24 21 H 0.000000 22 H 2.785931 0.000000 23 H 3.697911 3.606406 0.000000 24 H 4.048788 4.061062 1.810193 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.932857 -0.135780 1.533156 2 6 0 -0.846949 1.102624 0.687084 3 6 0 -2.157273 -1.184431 -0.424640 4 6 0 -1.189424 -1.413060 0.708725 5 1 0 -0.021383 -0.243606 2.133964 6 1 0 -1.760098 -0.017361 2.258041 7 1 0 -0.240631 -1.791959 0.304068 8 1 0 -1.570880 -2.207015 1.365580 9 6 0 1.169035 1.018666 -0.473041 10 6 0 1.259076 -0.059024 -1.301440 11 1 0 -2.597648 -2.069834 -0.882813 12 1 0 -0.507487 2.000399 1.204183 13 6 0 -2.484262 0.024472 -0.892236 14 6 0 -1.920983 1.313492 -0.346259 15 1 0 -1.542564 1.932198 -1.178097 16 1 0 -2.749767 1.914024 0.076952 17 1 0 -3.196618 0.111667 -1.712077 18 8 0 2.030952 0.823607 0.612325 19 8 0 1.994451 -1.065603 -0.691484 20 6 0 2.732874 -0.379322 0.318325 21 1 0 0.730133 -0.316511 -2.204612 22 1 0 0.946806 2.041984 -0.737654 23 1 0 3.739718 -0.137724 -0.063355 24 1 0 2.791776 -1.006105 1.211054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9069460 0.7937589 0.7536933 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 636.2555648600 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 191 RedAO= T EigKep= 2.16D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000766 -0.000160 -0.000100 Ang= -0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7852 S= 0.5175 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=339896865. 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(UB3LYP) = -501.083009911 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7852 S= 0.5175 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7852, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098821 0.000026909 0.000069813 2 6 -0.000049016 0.000021681 -0.000019240 3 6 -0.000001265 -0.000019891 -0.000007640 4 6 -0.000003680 -0.000000909 0.000006102 5 1 0.000157943 -0.000015969 -0.000104800 6 1 0.000015094 -0.000004780 -0.000007885 7 1 0.000000341 -0.000011025 -0.000005010 8 1 -0.000011265 0.000005457 -0.000002942 9 6 0.000092862 0.000128004 -0.000173468 10 6 0.000074140 -0.000084486 -0.000073509 11 1 0.000002502 -0.000000391 0.000003689 12 1 -0.000004374 -0.000063868 0.000032900 13 6 -0.000008777 0.000015641 0.000003764 14 6 0.000013026 0.000044230 0.000018277 15 1 -0.000010086 0.000007207 0.000005026 16 1 0.000002276 -0.000002744 0.000001917 17 1 0.000001376 0.000002005 0.000002509 18 8 -0.000066432 0.000084458 0.000137918 19 8 0.000051716 -0.000203943 -0.000012782 20 6 -0.000046114 0.000150890 0.000020771 21 1 0.000023402 -0.000011407 -0.000001830 22 1 -0.000022989 -0.000013685 0.000002171 23 1 0.000006970 0.000048685 -0.000032014 24 1 -0.000118828 -0.000102069 0.000136264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203943 RMS 0.000062975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180322 RMS 0.000036073 Search for a saddle point. Step number 12 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03642 0.00044 0.00137 0.00287 0.00365 Eigenvalues --- 0.00467 0.00653 0.00829 0.00969 0.01063 Eigenvalues --- 0.01597 0.01713 0.01783 0.01925 0.02770 Eigenvalues --- 0.03015 0.03566 0.03904 0.04131 0.04200 Eigenvalues --- 0.04470 0.04576 0.04843 0.04881 0.05409 Eigenvalues --- 0.06222 0.06576 0.06695 0.07994 0.08366 Eigenvalues --- 0.08707 0.09297 0.09597 0.10228 0.10568 Eigenvalues --- 0.11582 0.12488 0.14160 0.14613 0.18311 Eigenvalues --- 0.19363 0.19547 0.22157 0.23929 0.25960 Eigenvalues --- 0.26979 0.27612 0.28424 0.28844 0.29527 Eigenvalues --- 0.29891 0.30349 0.30658 0.31196 0.31366 Eigenvalues --- 0.31673 0.32254 0.33325 0.33535 0.35431 Eigenvalues --- 0.35580 0.35646 0.36527 0.38777 0.41645 Eigenvalues --- 0.58591 Eigenvectors required to have negative eigenvalues: R5 D59 D62 D58 D64 1 -0.70759 -0.21049 0.20873 -0.20762 0.20241 R19 A50 R14 D31 D65 1 -0.19591 -0.14102 0.13635 0.13082 -0.12932 RFO step: Lambda0=9.300613300D-10 Lambda=-2.24415162D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00196437 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83891 -0.00002 0.00000 0.00007 0.00008 2.83899 R2 2.91346 -0.00001 0.00000 -0.00003 -0.00003 2.91343 R3 2.07301 -0.00014 0.00000 -0.00061 -0.00061 2.07240 R4 2.09053 0.00001 0.00000 0.00002 0.00002 2.09055 R5 4.39829 -0.00003 0.00000 -0.00006 -0.00006 4.39823 R6 2.06026 0.00005 0.00000 0.00021 0.00021 2.06047 R7 2.84453 -0.00002 0.00000 0.00003 0.00003 2.84456 R8 2.84937 -0.00001 0.00000 -0.00005 -0.00005 2.84932 R9 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R10 2.52617 -0.00002 0.00000 -0.00004 -0.00004 2.52613 R11 2.07657 0.00000 0.00000 -0.00003 -0.00003 2.07654 R12 2.07641 0.00000 0.00000 0.00000 0.00000 2.07640 R13 5.77744 0.00003 0.00000 0.01582 0.01583 5.79327 R14 2.57431 -0.00012 0.00000 -0.00019 -0.00020 2.57411 R15 2.64492 0.00018 0.00000 0.00055 0.00055 2.64547 R16 2.04107 0.00001 0.00000 0.00001 0.00001 2.04108 R17 2.62259 0.00000 0.00000 0.00014 0.00015 2.62273 R18 2.03688 0.00001 0.00000 0.00000 0.00000 2.03688 R19 4.58524 0.00001 0.00000 0.00015 0.00015 4.58538 R20 2.85151 0.00000 0.00000 0.00002 0.00002 2.85153 R21 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R22 2.08552 0.00000 0.00000 -0.00002 -0.00002 2.08550 R23 2.09293 0.00000 0.00000 0.00002 0.00002 2.09295 R24 2.68990 -0.00002 0.00000 -0.00009 -0.00009 2.68981 R25 2.69640 0.00005 0.00000 -0.00008 -0.00008 2.69632 R26 2.08537 0.00000 0.00000 0.00005 0.00005 2.08542 R27 2.06430 0.00004 0.00000 0.00012 0.00012 2.06441 A1 1.97284 0.00001 0.00000 0.00001 0.00001 1.97285 A2 1.91980 -0.00002 0.00000 0.00006 0.00006 1.91986 A3 1.90028 -0.00001 0.00000 -0.00008 -0.00008 1.90020 A4 1.92806 0.00001 0.00000 -0.00018 -0.00018 1.92788 A5 1.89087 0.00000 0.00000 -0.00008 -0.00008 1.89079 A6 1.84727 0.00000 0.00000 0.00029 0.00029 1.84757 A7 1.87603 0.00001 0.00000 0.00075 0.00075 1.87678 A8 2.01474 0.00000 0.00000 0.00037 0.00037 2.01511 A9 2.05026 -0.00001 0.00000 -0.00054 -0.00055 2.04971 A10 1.56722 0.00001 0.00000 0.00027 0.00027 1.56749 A11 1.85553 -0.00001 0.00000 -0.00068 -0.00068 1.85486 A12 2.01796 0.00001 0.00000 0.00003 0.00003 2.01799 A13 2.04000 0.00000 0.00000 0.00005 0.00005 2.04005 A14 2.16163 0.00000 0.00000 -0.00009 -0.00009 2.16154 A15 2.08150 0.00000 0.00000 0.00004 0.00004 2.08155 A16 1.96399 -0.00001 0.00000 -0.00006 -0.00006 1.96393 A17 1.91654 0.00000 0.00000 -0.00006 -0.00006 1.91647 A18 1.91424 0.00001 0.00000 0.00001 0.00001 1.91425 A19 1.90679 0.00000 0.00000 0.00009 0.00009 1.90688 A20 1.91353 0.00000 0.00000 0.00003 0.00003 1.91357 A21 1.84496 0.00000 0.00000 0.00000 0.00000 1.84495 A22 2.24429 0.00006 0.00000 -0.00063 -0.00064 2.24365 A23 1.97023 0.00000 0.00000 -0.00060 -0.00061 1.96962 A24 1.72329 -0.00003 0.00000 0.00096 0.00096 1.72425 A25 1.48040 0.00001 0.00000 -0.00035 -0.00035 1.48005 A26 1.89717 0.00004 0.00000 0.00003 0.00003 1.89720 A27 2.23209 -0.00003 0.00000 0.00028 0.00028 2.23238 A28 2.03614 -0.00001 0.00000 -0.00027 -0.00027 2.03587 A29 1.91935 -0.00008 0.00000 -0.00047 -0.00048 1.91888 A30 2.29975 0.00002 0.00000 -0.00002 -0.00002 2.29973 A31 2.04321 0.00006 0.00000 0.00020 0.00020 2.04341 A32 1.39098 -0.00001 0.00000 -0.00046 -0.00045 1.39053 A33 2.15874 0.00000 0.00000 -0.00001 -0.00001 2.15873 A34 2.08919 0.00000 0.00000 0.00002 0.00002 2.08921 A35 2.03526 0.00000 0.00000 0.00000 0.00000 2.03525 A36 1.97694 0.00000 0.00000 0.00009 0.00009 1.97703 A37 1.92977 -0.00001 0.00000 -0.00004 -0.00004 1.92973 A38 1.92578 0.00000 0.00000 -0.00003 -0.00003 1.92575 A39 1.91154 0.00000 0.00000 0.00000 0.00000 1.91153 A40 1.89876 0.00000 0.00000 -0.00005 -0.00005 1.89870 A41 1.81381 0.00000 0.00000 0.00004 0.00004 1.81385 A42 1.83514 0.00002 0.00000 -0.00020 -0.00020 1.83495 A43 1.80947 0.00015 0.00000 0.00011 0.00011 1.80958 A44 1.87281 -0.00012 0.00000 -0.00057 -0.00057 1.87223 A45 1.91382 0.00004 0.00000 0.00052 0.00052 1.91433 A46 1.92057 -0.00005 0.00000 -0.00094 -0.00094 1.91963 A47 1.90995 -0.00002 0.00000 -0.00068 -0.00068 1.90927 A48 1.90742 0.00016 0.00000 0.00206 0.00206 1.90948 A49 1.93808 -0.00003 0.00000 -0.00038 -0.00038 1.93769 A50 1.48169 0.00000 0.00000 0.00022 0.00022 1.48191 A51 1.62480 -0.00003 0.00000 -0.00222 -0.00223 1.62258 D1 -1.25826 0.00002 0.00000 0.00156 0.00156 -1.25670 D2 -2.97528 0.00001 0.00000 0.00070 0.00070 -2.97458 D3 0.83125 0.00001 0.00000 0.00090 0.00090 0.83215 D4 0.90587 0.00003 0.00000 0.00138 0.00138 0.90724 D5 -0.81115 0.00001 0.00000 0.00052 0.00052 -0.81064 D6 2.99538 0.00001 0.00000 0.00072 0.00072 2.99609 D7 2.92274 0.00002 0.00000 0.00171 0.00171 2.92445 D8 1.20572 0.00000 0.00000 0.00085 0.00085 1.20657 D9 -1.27094 0.00000 0.00000 0.00105 0.00105 -1.26988 D10 -0.67893 -0.00001 0.00000 -0.00050 -0.00050 -0.67943 D11 1.44906 -0.00001 0.00000 -0.00047 -0.00047 1.44859 D12 -2.81392 -0.00001 0.00000 -0.00051 -0.00051 -2.81442 D13 -2.83852 0.00000 0.00000 -0.00044 -0.00044 -2.83897 D14 -0.71053 0.00000 0.00000 -0.00042 -0.00042 -0.71095 D15 1.30967 0.00000 0.00000 -0.00045 -0.00045 1.30922 D16 1.42861 0.00000 0.00000 -0.00065 -0.00065 1.42796 D17 -2.72658 -0.00001 0.00000 -0.00062 -0.00062 -2.72720 D18 -0.70638 -0.00001 0.00000 -0.00066 -0.00066 -0.70703 D19 -1.25184 -0.00002 0.00000 0.00306 0.00306 -1.24878 D20 0.93806 -0.00002 0.00000 0.00299 0.00299 0.94105 D21 2.98124 -0.00001 0.00000 0.00296 0.00296 2.98421 D22 1.06887 0.00004 0.00000 -0.00103 -0.00103 1.06784 D23 -0.93203 0.00001 0.00000 -0.00136 -0.00136 -0.93338 D24 -2.96057 0.00001 0.00000 -0.00102 -0.00102 -2.96159 D25 3.10553 0.00004 0.00000 -0.00043 -0.00043 3.10510 D26 1.10464 0.00001 0.00000 -0.00076 -0.00076 1.10388 D27 -0.92391 0.00002 0.00000 -0.00042 -0.00042 -0.92432 D28 -1.14064 0.00005 0.00000 -0.00041 -0.00041 -1.14105 D29 -3.14154 0.00002 0.00000 -0.00073 -0.00074 3.14091 D30 1.11310 0.00003 0.00000 -0.00039 -0.00039 1.11271 D31 2.27602 0.00001 0.00000 0.00117 0.00117 2.27719 D32 0.36779 0.00000 0.00000 0.00013 0.00013 0.36792 D33 -1.51801 0.00001 0.00000 0.00075 0.00074 -1.51727 D34 -0.52814 0.00000 0.00000 -0.00090 -0.00090 -0.52904 D35 -2.68119 0.00000 0.00000 -0.00092 -0.00092 -2.68212 D36 1.60524 0.00000 0.00000 -0.00093 -0.00093 1.60431 D37 1.57215 -0.00001 0.00000 -0.00080 -0.00080 1.57135 D38 -0.58091 0.00000 0.00000 -0.00082 -0.00082 -0.58173 D39 -2.57766 0.00000 0.00000 -0.00083 -0.00083 -2.57849 D40 -3.00359 0.00000 0.00000 -0.00082 -0.00082 -3.00441 D41 1.12654 0.00001 0.00000 -0.00085 -0.00085 1.12569 D42 -0.87021 0.00001 0.00000 -0.00085 -0.00085 -0.87107 D43 -2.86189 0.00000 0.00000 -0.00001 -0.00001 -2.86189 D44 1.28779 0.00000 0.00000 0.00005 0.00005 1.28784 D45 -0.72650 0.00000 0.00000 -0.00002 -0.00002 -0.72651 D46 0.29083 0.00000 0.00000 -0.00008 -0.00008 0.29076 D47 -1.84267 0.00000 0.00000 -0.00002 -0.00002 -1.84269 D48 2.42622 0.00000 0.00000 -0.00008 -0.00008 2.42614 D49 0.00376 0.00000 0.00000 0.00001 0.00001 0.00377 D50 -3.13587 0.00000 0.00000 0.00008 0.00008 -3.13580 D51 -3.12646 0.00000 0.00000 -0.00006 -0.00006 -3.12652 D52 0.01709 0.00000 0.00000 0.00001 0.00001 0.01710 D53 0.72837 -0.00005 0.00000 -0.00643 -0.00642 0.72195 D54 -1.72528 0.00001 0.00000 -0.00081 -0.00081 -1.72608 D55 1.18619 0.00000 0.00000 -0.00244 -0.00244 1.18375 D56 0.16803 -0.00001 0.00000 0.00006 0.00006 0.16808 D57 3.07949 -0.00001 0.00000 -0.00157 -0.00157 3.07792 D58 2.78133 0.00000 0.00000 0.00005 0.00005 2.78138 D59 -0.59038 -0.00001 0.00000 -0.00158 -0.00158 -0.59197 D60 2.14832 0.00000 0.00000 0.00126 0.00125 2.14957 D61 0.09117 -0.00001 0.00000 0.00147 0.00147 0.09264 D62 -2.58911 0.00000 0.00000 0.00130 0.00130 -2.58781 D63 0.36823 0.00000 0.00000 0.00014 0.00014 0.36838 D64 2.37717 0.00001 0.00000 -0.00085 -0.00085 2.37632 D65 -1.32804 0.00003 0.00000 -0.00077 -0.00077 -1.32881 D66 -0.35147 0.00000 0.00000 -0.00163 -0.00164 -0.35311 D67 2.98236 0.00001 0.00000 -0.00026 -0.00026 2.98211 D68 -0.89128 0.00002 0.00000 -0.00038 -0.00038 -0.89165 D69 0.10140 0.00000 0.00000 0.00054 0.00054 0.10195 D70 2.26445 -0.00001 0.00000 0.00055 0.00055 2.26500 D71 -2.04695 0.00000 0.00000 0.00056 0.00056 -2.04639 D72 -3.04209 0.00000 0.00000 0.00048 0.00048 -3.04161 D73 -0.87905 -0.00001 0.00000 0.00049 0.00049 -0.87856 D74 1.09273 0.00000 0.00000 0.00050 0.00050 1.09323 D75 -0.30810 0.00004 0.00000 -0.00242 -0.00241 -0.31052 D76 1.76481 -0.00002 0.00000 -0.00327 -0.00327 1.76154 D77 -2.38172 -0.00006 0.00000 -0.00403 -0.00403 -2.38574 D78 0.40185 -0.00001 0.00000 0.00254 0.00254 0.40438 D79 -1.67356 0.00001 0.00000 0.00262 0.00262 -1.67094 D80 2.48392 -0.00004 0.00000 0.00222 0.00222 2.48615 D81 0.65252 0.00005 0.00000 0.00317 0.00317 0.65568 D82 -1.39975 0.00013 0.00000 0.00319 0.00319 -1.39656 D83 2.77478 0.00006 0.00000 0.00293 0.00293 2.77771 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.012810 0.001800 NO RMS Displacement 0.001965 0.001200 NO Predicted change in Energy=-1.121722D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.875151 0.204572 1.573700 2 6 0 0.774290 -1.072356 0.788672 3 6 0 2.208393 1.106616 -0.385936 4 6 0 1.208598 1.427520 0.696133 5 1 0 -0.052723 0.375466 2.132738 6 1 0 1.670678 0.094979 2.334594 7 1 0 0.289855 1.817604 0.236533 8 1 0 1.594552 2.240821 1.326142 9 6 0 -1.191614 -0.978179 -0.453643 10 6 0 -1.209614 0.058023 -1.337637 11 1 0 2.697606 1.951049 -0.871112 12 1 0 0.382627 -1.929747 1.336716 13 6 0 2.507653 -0.135677 -0.778493 14 6 0 1.877631 -1.374036 -0.189838 15 1 0 1.508052 -2.022010 -1.003150 16 1 0 2.667594 -1.979855 0.295539 17 1 0 3.246021 -0.290326 -1.564678 18 8 0 -2.087712 -0.697946 0.584752 19 8 0 -1.930915 1.119173 -0.808557 20 6 0 -2.734277 0.510844 0.201588 21 1 0 -0.635813 0.250962 -2.229451 22 1 0 -0.996965 -2.020876 -0.657333 23 1 0 -3.732254 0.283891 -0.211180 24 1 0 -2.808671 1.182759 1.059737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502327 0.000000 3 C 2.536019 2.860818 0.000000 4 C 1.541723 2.539009 1.507794 0.000000 5 H 1.096667 2.141647 3.462794 2.182104 0.000000 6 H 1.106270 2.134492 2.951920 2.161882 1.757705 7 H 2.175422 2.981846 2.138635 1.098857 2.406806 8 H 2.173737 3.455263 2.143463 1.098785 2.616038 9 C 3.127385 2.327444 3.988860 3.587533 3.133495 10 C 3.583797 3.120068 3.699738 3.443762 3.671875 11 H 3.514061 3.949051 1.089858 2.224294 4.366908 12 H 2.203193 1.090354 3.939601 3.516222 2.477335 13 C 2.883339 2.517523 1.336769 2.511106 3.910506 14 C 2.570415 1.505276 2.510278 3.013514 3.490184 15 H 3.463868 2.156589 3.264925 3.857005 4.244727 16 H 3.101333 2.156696 3.193991 3.728183 4.040168 17 H 3.964261 3.501326 2.101798 3.494761 4.999588 18 O 3.251325 2.893583 4.759748 3.923732 2.773023 19 O 3.792842 3.830414 4.160846 3.495099 3.568182 20 C 3.873560 3.893742 5.012995 4.078129 3.307325 21 H 4.092569 3.584498 3.495740 3.653106 4.402747 22 H 3.665371 2.475473 4.486556 4.311358 3.797176 23 H 4.941687 4.811242 5.999892 5.152002 4.363632 24 H 3.845979 4.242244 5.221753 4.041110 3.065666 6 7 8 9 10 6 H 0.000000 7 H 3.045647 0.000000 8 H 2.372215 1.751740 0.000000 9 C 4.137468 3.238440 4.614359 0.000000 10 C 4.667197 2.796881 4.441134 1.362162 0.000000 11 H 3.843973 2.653667 2.475606 4.886787 4.366642 12 H 2.598913 3.906616 4.343099 2.566925 3.693051 13 C 3.231878 3.124774 3.303178 3.807876 3.764072 14 C 2.928070 3.590180 3.930079 3.105892 3.591562 15 H 3.955834 4.214671 4.858478 2.946140 3.438623 16 H 3.075146 4.480828 4.475228 4.056861 4.674715 17 H 4.223090 4.052980 4.182212 4.626030 4.474995 18 O 4.220921 3.478804 4.769180 1.399923 2.244576 19 O 4.888746 2.551830 4.271294 2.251980 1.387890 20 C 4.911851 3.294574 4.795436 2.241946 2.213335 21 H 5.116125 3.064687 4.645031 2.230066 1.077871 22 H 4.532635 4.145941 5.367699 1.080091 2.197693 23 H 5.975644 4.327827 5.879438 2.847184 2.771937 24 H 4.782582 3.268266 4.536391 3.094325 3.093447 11 12 13 14 15 11 H 0.000000 12 H 5.029335 0.000000 13 C 2.097400 3.494071 0.000000 14 C 3.491802 2.207764 1.508965 0.000000 15 H 4.149417 2.598089 2.146607 1.103601 0.000000 16 H 4.100485 2.511501 2.140121 1.107542 1.741525 17 H 2.409472 4.393725 1.089583 2.221960 2.516859 18 O 5.660034 2.861006 4.826175 4.096466 4.147782 19 O 4.703098 4.387549 4.612639 4.593901 4.661694 20 C 5.721034 4.118263 5.371813 4.997568 5.085676 21 H 3.980837 4.302355 3.483698 3.621883 3.356542 22 H 5.428788 2.426481 3.981331 2.983329 2.528774 23 H 6.675180 4.922237 6.279676 5.849785 5.779723 24 H 5.885367 4.466408 5.777601 5.482707 5.758485 16 17 18 19 20 16 H 0.000000 17 H 2.578661 0.000000 18 O 4.933545 5.764973 0.000000 19 O 5.654139 5.418402 2.295173 0.000000 20 C 5.949169 6.286934 1.423388 1.426831 0.000000 21 H 4.718540 3.975368 3.305779 2.109507 3.221962 22 H 3.786640 4.671296 2.117226 3.279488 3.188354 23 H 6.807302 7.131480 2.074133 2.073495 1.103559 24 H 6.369899 6.761423 2.069408 2.065193 1.092440 21 22 23 24 21 H 0.000000 22 H 2.786257 0.000000 23 H 3.696275 3.604554 0.000000 24 H 4.050718 4.061267 1.810027 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934536 -0.133863 1.533820 2 6 0 -0.847001 1.103504 0.686326 3 6 0 -2.156932 -1.184628 -0.423994 4 6 0 -1.190291 -1.412073 0.710606 5 1 0 -0.024185 -0.241352 2.135804 6 1 0 -1.762927 -0.014281 2.257215 7 1 0 -0.241066 -1.791439 0.307442 8 1 0 -1.572464 -2.205257 1.367974 9 6 0 1.168695 1.017350 -0.474081 10 6 0 1.257674 -0.061914 -1.300372 11 1 0 -2.596927 -2.070472 -0.881678 12 1 0 -0.507362 2.001955 1.202370 13 6 0 -2.483320 0.023817 -0.893122 14 6 0 -1.920483 1.313328 -0.347823 15 1 0 -1.541657 1.931417 -1.179924 16 1 0 -2.749614 1.914059 0.074447 17 1 0 -3.194859 0.110282 -1.713748 18 8 0 2.032103 0.824420 0.610857 19 8 0 1.993818 -1.067001 -0.688711 20 6 0 2.734906 -0.378034 0.317252 21 1 0 0.726722 -0.321763 -2.201690 22 1 0 0.946209 2.040233 -0.740173 23 1 0 3.739987 -0.136271 -0.069021 24 1 0 2.798490 -1.001384 1.212136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9072723 0.7936656 0.7535756 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 636.2467136386 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 191 RedAO= T EigKep= 2.16D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000683 0.000013 0.000042 Ang= 0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7852 S= 0.5175 Keep R1 and R2 ints in memory in canonical form, NReq=339896865. 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(UB3LYP) = -501.083010998 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7852 S= 0.5175 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7852, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005400 -0.000018337 -0.000009747 2 6 -0.000027723 0.000011530 -0.000007893 3 6 -0.000004620 0.000009837 -0.000002575 4 6 0.000000319 -0.000003732 0.000001873 5 1 -0.000004864 0.000012172 0.000013324 6 1 -0.000001560 -0.000005935 -0.000000285 7 1 -0.000004563 -0.000006522 -0.000007001 8 1 -0.000007912 0.000002788 -0.000000180 9 6 -0.000001173 -0.000021607 0.000021261 10 6 0.000001266 0.000017685 0.000013819 11 1 0.000002838 -0.000000808 0.000001427 12 1 0.000024229 0.000009587 0.000009659 13 6 -0.000001236 -0.000007193 -0.000002519 14 6 0.000002217 0.000003314 0.000006797 15 1 -0.000002674 0.000002306 0.000001025 16 1 -0.000002324 -0.000005488 -0.000001599 17 1 0.000002578 -0.000000553 0.000003101 18 8 0.000028033 -0.000013649 -0.000001471 19 8 0.000012472 0.000032925 0.000015896 20 6 0.000000624 -0.000019761 -0.000012213 21 1 0.000000201 -0.000002078 -0.000004974 22 1 -0.000016527 -0.000008311 -0.000010438 23 1 -0.000000877 -0.000009959 -0.000001842 24 1 -0.000004124 0.000021790 -0.000025445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032925 RMS 0.000011343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028988 RMS 0.000007438 Search for a saddle point. Step number 13 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03636 -0.00023 0.00147 0.00292 0.00357 Eigenvalues --- 0.00480 0.00653 0.00822 0.00989 0.01071 Eigenvalues --- 0.01580 0.01712 0.01781 0.01904 0.02788 Eigenvalues --- 0.02998 0.03565 0.03904 0.04133 0.04200 Eigenvalues --- 0.04437 0.04576 0.04843 0.04873 0.05407 Eigenvalues --- 0.06223 0.06579 0.06700 0.08003 0.08365 Eigenvalues --- 0.08726 0.09298 0.09609 0.10229 0.10587 Eigenvalues --- 0.11585 0.12489 0.14162 0.14615 0.18311 Eigenvalues --- 0.19354 0.19546 0.22153 0.23944 0.25958 Eigenvalues --- 0.26978 0.27616 0.28448 0.28845 0.29528 Eigenvalues --- 0.29894 0.30350 0.30675 0.31196 0.31366 Eigenvalues --- 0.31673 0.32250 0.33325 0.33535 0.35431 Eigenvalues --- 0.35580 0.35646 0.36536 0.38777 0.41646 Eigenvalues --- 0.58592 Eigenvectors required to have negative eigenvalues: R5 D59 D62 D58 D64 1 -0.70739 -0.21307 0.21008 -0.20723 0.20120 R19 A50 R14 D31 D65 1 -0.19331 -0.14138 0.13665 0.13190 -0.13105 RFO step: Lambda0=8.172364958D-09 Lambda=-2.29341021D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.02345997 RMS(Int)= 0.00691045 Iteration 2 RMS(Cart)= 0.00801727 RMS(Int)= 0.00015482 Iteration 3 RMS(Cart)= 0.00002511 RMS(Int)= 0.00015371 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83899 -0.00001 0.00000 -0.00105 -0.00086 2.83813 R2 2.91343 0.00000 0.00000 -0.00070 -0.00068 2.91275 R3 2.07240 0.00001 0.00000 0.00275 0.00280 2.07521 R4 2.09055 0.00000 0.00000 0.00029 0.00029 2.09084 R5 4.39823 -0.00003 0.00000 0.00425 0.00428 4.40251 R6 2.06047 -0.00001 0.00000 -0.00128 -0.00128 2.05919 R7 2.84456 0.00000 0.00000 -0.00019 -0.00018 2.84438 R8 2.84932 0.00000 0.00000 0.00052 0.00051 2.84983 R9 2.05953 0.00000 0.00000 -0.00001 -0.00001 2.05952 R10 2.52613 0.00000 0.00000 0.00070 0.00067 2.52680 R11 2.07654 0.00000 0.00000 0.00012 0.00012 2.07666 R12 2.07640 0.00000 0.00000 -0.00009 -0.00009 2.07632 R13 5.79327 0.00000 0.00000 0.29270 0.29283 6.08610 R14 2.57411 0.00001 0.00000 0.00202 0.00209 2.57620 R15 2.64547 -0.00002 0.00000 -0.00201 -0.00220 2.64327 R16 2.04108 0.00000 0.00000 0.00042 0.00041 2.04149 R17 2.62273 0.00000 0.00000 0.00117 0.00136 2.62409 R18 2.03688 0.00000 0.00000 0.00019 0.00019 2.03707 R19 4.58538 0.00001 0.00000 -0.00623 -0.00634 4.57905 R20 2.85153 0.00000 0.00000 0.00092 0.00089 2.85242 R21 2.05901 0.00000 0.00000 0.00001 0.00001 2.05902 R22 2.08550 0.00000 0.00000 -0.00024 -0.00024 2.08527 R23 2.09295 0.00000 0.00000 0.00011 0.00011 2.09306 R24 2.68981 0.00002 0.00000 -0.00069 -0.00109 2.68873 R25 2.69632 0.00000 0.00000 -0.00041 -0.00034 2.69598 R26 2.08542 0.00000 0.00000 0.00098 0.00098 2.08641 R27 2.06441 -0.00001 0.00000 -0.00172 -0.00182 2.06259 A1 1.97285 -0.00001 0.00000 -0.00358 -0.00363 1.96922 A2 1.91986 0.00001 0.00000 0.00620 0.00671 1.92657 A3 1.90020 0.00000 0.00000 -0.00241 -0.00257 1.89763 A4 1.92788 -0.00001 0.00000 0.00034 -0.00013 1.92775 A5 1.89079 0.00001 0.00000 -0.00017 -0.00008 1.89070 A6 1.84757 0.00000 0.00000 -0.00033 -0.00027 1.84730 A7 1.87678 0.00000 0.00000 0.01222 0.01236 1.88914 A8 2.01511 0.00000 0.00000 0.00032 0.00043 2.01554 A9 2.04971 0.00001 0.00000 -0.00333 -0.00347 2.04625 A10 1.56749 0.00001 0.00000 -0.00048 -0.00062 1.56687 A11 1.85486 -0.00001 0.00000 -0.01013 -0.01008 1.84478 A12 2.01799 0.00000 0.00000 0.00232 0.00231 2.02030 A13 2.04005 0.00000 0.00000 0.00091 0.00091 2.04096 A14 2.16154 0.00000 0.00000 -0.00089 -0.00088 2.16066 A15 2.08155 0.00000 0.00000 -0.00002 -0.00002 2.08152 A16 1.96393 0.00001 0.00000 -0.00224 -0.00223 1.96170 A17 1.91647 0.00000 0.00000 -0.00137 -0.00142 1.91506 A18 1.91425 0.00000 0.00000 0.00110 0.00114 1.91539 A19 1.90688 0.00000 0.00000 0.00068 0.00072 1.90760 A20 1.91357 0.00000 0.00000 0.00161 0.00156 1.91513 A21 1.84495 0.00000 0.00000 0.00038 0.00039 1.84534 A22 2.24365 -0.00002 0.00000 -0.03477 -0.03523 2.20842 A23 1.96962 -0.00002 0.00000 0.00624 0.00635 1.97597 A24 1.72425 0.00000 0.00000 0.00257 0.00253 1.72678 A25 1.48005 0.00001 0.00000 -0.01078 -0.01077 1.46928 A26 1.89720 0.00000 0.00000 -0.00137 -0.00143 1.89577 A27 2.23238 0.00000 0.00000 -0.00185 -0.00175 2.23062 A28 2.03587 0.00000 0.00000 0.00499 0.00491 2.04078 A29 1.91888 0.00001 0.00000 0.00059 0.00026 1.91914 A30 2.29973 -0.00001 0.00000 -0.00147 -0.00129 2.29844 A31 2.04341 -0.00001 0.00000 0.00091 0.00107 2.04448 A32 1.39053 -0.00001 0.00000 -0.00537 -0.00532 1.38521 A33 2.15873 0.00000 0.00000 -0.00023 -0.00024 2.15849 A34 2.08921 0.00000 0.00000 0.00007 0.00007 2.08928 A35 2.03525 0.00000 0.00000 0.00016 0.00016 2.03541 A36 1.97703 0.00000 0.00000 -0.00224 -0.00220 1.97483 A37 1.92973 0.00000 0.00000 0.00123 0.00118 1.93091 A38 1.92575 0.00000 0.00000 0.00012 0.00015 1.92590 A39 1.91153 0.00000 0.00000 0.00087 0.00088 1.91242 A40 1.89870 0.00001 0.00000 0.00003 -0.00001 1.89870 A41 1.81385 0.00000 0.00000 0.00019 0.00019 1.81404 A42 1.83495 -0.00001 0.00000 -0.00751 -0.00799 1.82696 A43 1.80958 -0.00002 0.00000 -0.01194 -0.01237 1.79721 A44 1.87223 0.00001 0.00000 -0.00070 -0.00107 1.87116 A45 1.91433 -0.00001 0.00000 -0.00383 -0.00376 1.91058 A46 1.91963 0.00001 0.00000 0.00821 0.00803 1.92767 A47 1.90927 0.00001 0.00000 0.00152 0.00164 1.91091 A48 1.90948 -0.00003 0.00000 -0.00871 -0.00835 1.90113 A49 1.93769 0.00000 0.00000 0.00332 0.00330 1.94100 A50 1.48191 -0.00001 0.00000 0.00412 0.00406 1.48596 A51 1.62258 -0.00001 0.00000 -0.04082 -0.04088 1.58169 D1 -1.25670 0.00001 0.00000 0.02387 0.02376 -1.23295 D2 -2.97458 0.00000 0.00000 0.01786 0.01776 -2.95682 D3 0.83215 0.00000 0.00000 0.01794 0.01789 0.85004 D4 0.90724 0.00000 0.00000 0.02641 0.02604 0.93328 D5 -0.81064 -0.00001 0.00000 0.02040 0.02004 -0.79059 D6 2.99609 -0.00001 0.00000 0.02048 0.02017 3.01626 D7 2.92445 0.00000 0.00000 0.02808 0.02797 2.95242 D8 1.20657 0.00000 0.00000 0.02207 0.02197 1.22854 D9 -1.26988 0.00000 0.00000 0.02215 0.02210 -1.24778 D10 -0.67943 0.00000 0.00000 -0.01281 -0.01272 -0.69215 D11 1.44859 0.00000 0.00000 -0.01445 -0.01432 1.43427 D12 -2.81442 0.00000 0.00000 -0.01414 -0.01402 -2.82844 D13 -2.83897 -0.00001 0.00000 -0.01856 -0.01876 -2.85773 D14 -0.71095 -0.00001 0.00000 -0.02020 -0.02036 -0.73131 D15 1.30922 -0.00001 0.00000 -0.01989 -0.02005 1.28917 D16 1.42796 0.00000 0.00000 -0.01825 -0.01832 1.40964 D17 -2.72720 0.00000 0.00000 -0.01989 -0.01992 -2.74712 D18 -0.70703 0.00000 0.00000 -0.01958 -0.01962 -0.72665 D19 -1.24878 0.00000 0.00000 0.03877 0.03846 -1.21032 D20 0.94105 -0.00001 0.00000 0.03885 0.03854 0.97958 D21 2.98421 0.00000 0.00000 0.03863 0.03822 3.02243 D22 1.06784 0.00000 0.00000 -0.01205 -0.01232 1.05552 D23 -0.93338 0.00000 0.00000 -0.01413 -0.01438 -0.94776 D24 -2.96159 0.00000 0.00000 -0.01774 -0.01791 -2.97950 D25 3.10510 0.00000 0.00000 -0.00998 -0.01012 3.09498 D26 1.10388 0.00000 0.00000 -0.01206 -0.01218 1.09170 D27 -0.92432 0.00000 0.00000 -0.01567 -0.01571 -0.94004 D28 -1.14105 -0.00001 0.00000 -0.00915 -0.00931 -1.15036 D29 3.14091 0.00000 0.00000 -0.01123 -0.01137 3.12954 D30 1.11271 0.00000 0.00000 -0.01485 -0.01490 1.09780 D31 2.27719 0.00000 0.00000 0.01865 0.01873 2.29592 D32 0.36792 0.00000 0.00000 0.00516 0.00513 0.37304 D33 -1.51727 0.00000 0.00000 0.01640 0.01638 -1.50089 D34 -0.52904 0.00000 0.00000 -0.01324 -0.01328 -0.54231 D35 -2.68212 0.00000 0.00000 -0.01369 -0.01373 -2.69585 D36 1.60431 0.00000 0.00000 -0.01470 -0.01473 1.58958 D37 1.57135 -0.00001 0.00000 -0.00737 -0.00725 1.56410 D38 -0.58173 0.00000 0.00000 -0.00782 -0.00770 -0.58943 D39 -2.57849 0.00000 0.00000 -0.00882 -0.00870 -2.58719 D40 -3.00441 0.00000 0.00000 -0.01241 -0.01244 -3.01685 D41 1.12569 0.00000 0.00000 -0.01286 -0.01289 1.11280 D42 -0.87107 0.00000 0.00000 -0.01387 -0.01389 -0.88496 D43 -2.86189 0.00000 0.00000 0.00535 0.00532 -2.85657 D44 1.28784 0.00000 0.00000 0.00813 0.00812 1.29596 D45 -0.72651 0.00000 0.00000 0.00639 0.00638 -0.72013 D46 0.29076 0.00000 0.00000 0.00502 0.00494 0.29570 D47 -1.84269 0.00000 0.00000 0.00780 0.00774 -1.83495 D48 2.42614 0.00000 0.00000 0.00606 0.00600 2.43214 D49 0.00377 0.00000 0.00000 -0.00112 -0.00111 0.00266 D50 -3.13580 0.00000 0.00000 0.00036 0.00042 -3.13538 D51 -3.12652 0.00000 0.00000 -0.00146 -0.00150 -3.12802 D52 0.01710 0.00000 0.00000 0.00002 0.00002 0.01712 D53 0.72195 0.00000 0.00000 -0.04940 -0.04909 0.67285 D54 -1.72608 0.00000 0.00000 -0.01298 -0.01296 -1.73904 D55 1.18375 0.00000 0.00000 -0.01262 -0.01255 1.17120 D56 0.16808 -0.00001 0.00000 -0.00756 -0.00756 0.16053 D57 3.07792 0.00000 0.00000 -0.00720 -0.00715 3.07077 D58 2.78138 0.00000 0.00000 -0.00232 -0.00245 2.77893 D59 -0.59197 0.00000 0.00000 -0.00196 -0.00204 -0.59401 D60 2.14957 -0.00001 0.00000 0.04497 0.04491 2.19449 D61 0.09264 0.00001 0.00000 0.03730 0.03717 0.12981 D62 -2.58781 0.00001 0.00000 0.03480 0.03472 -2.55309 D63 0.36838 0.00000 0.00000 0.00471 0.00469 0.37307 D64 2.37632 -0.00002 0.00000 0.00350 0.00369 2.38001 D65 -1.32881 -0.00001 0.00000 0.00730 0.00737 -1.32145 D66 -0.35311 0.00000 0.00000 -0.02421 -0.02406 -0.37717 D67 2.98211 0.00000 0.00000 -0.02416 -0.02407 2.95804 D68 -0.89165 0.00001 0.00000 -0.01707 -0.01716 -0.90881 D69 0.10195 0.00000 0.00000 0.00496 0.00504 0.10699 D70 2.26500 -0.00001 0.00000 0.00562 0.00568 2.27068 D71 -2.04639 -0.00001 0.00000 0.00631 0.00636 -2.04003 D72 -3.04161 0.00000 0.00000 0.00352 0.00356 -3.03806 D73 -0.87856 0.00000 0.00000 0.00418 0.00419 -0.87436 D74 1.09323 0.00000 0.00000 0.00487 0.00488 1.09811 D75 -0.31052 -0.00002 0.00000 -0.05368 -0.05374 -0.36426 D76 1.76154 0.00000 0.00000 -0.05438 -0.05446 1.70708 D77 -2.38574 0.00000 0.00000 -0.04738 -0.04754 -2.43328 D78 0.40438 0.00001 0.00000 0.04797 0.04796 0.45234 D79 -1.67094 0.00001 0.00000 0.05211 0.05216 -1.61878 D80 2.48615 0.00002 0.00000 0.05256 0.05233 2.53847 D81 0.65568 0.00000 0.00000 0.00326 0.00326 0.65894 D82 -1.39656 -0.00001 0.00000 0.00446 0.00485 -1.39171 D83 2.77771 0.00000 0.00000 0.00617 0.00619 2.78390 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.185051 0.001800 NO RMS Displacement 0.029216 0.001200 NO Predicted change in Energy=-2.053687D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906268 0.205221 1.588594 2 6 0 0.777817 -1.066940 0.800731 3 6 0 2.210029 1.100829 -0.391183 4 6 0 1.226160 1.426521 0.704346 5 1 0 -0.003899 0.384782 2.176208 6 1 0 1.722881 0.085739 2.325507 7 1 0 0.299881 1.813569 0.257326 8 1 0 1.620177 2.242078 1.326315 9 6 0 -1.187893 -0.957865 -0.444916 10 6 0 -1.209311 0.083036 -1.325009 11 1 0 2.697443 1.942293 -0.883265 12 1 0 0.378016 -1.919570 1.348979 13 6 0 2.497472 -0.143627 -0.786914 14 6 0 1.869484 -1.378473 -0.187592 15 1 0 1.489790 -2.028748 -0.994211 16 1 0 2.662362 -1.984592 0.292765 17 1 0 3.224666 -0.302816 -1.582558 18 8 0 -2.086959 -0.685110 0.591334 19 8 0 -1.945227 1.135409 -0.796643 20 6 0 -2.766869 0.494277 0.177617 21 1 0 -0.630149 0.284331 -2.211619 22 1 0 -0.983301 -1.997797 -0.654079 23 1 0 -3.734096 0.220425 -0.278967 24 1 0 -2.906596 1.170301 1.023068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501873 0.000000 3 C 2.534053 2.858516 0.000000 4 C 1.541363 2.535281 1.508064 0.000000 5 H 1.098151 2.147211 3.464924 2.182806 0.000000 6 H 1.106423 2.132312 2.940769 2.161617 1.758831 7 H 2.174112 2.970024 2.139445 1.098920 2.411601 8 H 2.174223 3.454767 2.144801 1.098739 2.609500 9 C 3.142204 2.329711 3.973284 3.582423 3.174088 10 C 3.602733 3.128881 3.687794 3.443073 3.715184 11 H 3.512238 3.946681 1.089852 2.225130 4.368462 12 H 2.202544 1.089676 3.937924 3.511584 2.477944 13 C 2.880394 2.516016 1.337124 2.511067 3.913588 14 C 2.567238 1.505181 2.510849 3.012874 3.493735 15 H 3.464390 2.157266 3.267513 3.859207 4.255325 16 H 3.091654 2.156762 3.192525 3.723945 4.033639 17 H 3.960969 3.500145 2.102161 3.494933 5.002474 18 O 3.278204 2.897686 4.755946 3.930460 2.827655 19 O 3.832183 3.849274 4.175134 3.520712 3.629055 20 C 3.945421 3.923069 5.045884 4.134102 3.411797 21 H 4.099812 3.589228 3.470917 3.640513 4.433430 22 H 3.667880 2.466678 4.457349 4.295694 3.827066 23 H 5.002099 4.814605 6.010019 5.198626 4.468698 24 H 3.973554 4.316200 5.308935 4.152940 3.220624 6 7 8 9 10 6 H 0.000000 7 H 3.047572 0.000000 8 H 2.378809 1.752009 0.000000 9 C 4.151741 3.222959 4.611091 0.000000 10 C 4.682309 2.788583 4.438129 1.363267 0.000000 11 H 3.833116 2.658161 2.476412 4.868152 4.349103 12 H 2.604521 3.890262 4.343132 2.568074 3.698682 13 C 3.215551 3.122573 3.305598 3.789705 3.752488 14 C 2.912228 3.584793 3.932233 3.096883 3.592869 15 H 3.942831 4.212556 4.862283 2.935729 3.442994 16 H 3.049744 4.473098 4.474273 4.052506 4.677834 17 H 4.204676 4.051990 4.184783 4.603694 4.458179 18 O 4.256341 3.471594 4.780322 1.398759 2.243365 19 O 4.929973 2.571238 4.294621 2.253677 1.388607 20 C 4.993815 3.339437 4.860091 2.233703 2.202950 21 H 5.114850 3.049461 4.627495 2.230554 1.077973 22 H 4.532380 4.123558 5.355054 1.080308 2.197975 23 H 6.048142 4.370205 5.944094 2.810526 2.736351 24 H 4.929977 3.358817 4.661796 3.104514 3.094574 11 12 13 14 15 11 H 0.000000 12 H 5.027588 0.000000 13 C 2.097698 3.494010 0.000000 14 C 3.492415 2.208691 1.509437 0.000000 15 H 4.152096 2.595863 2.147574 1.103476 0.000000 16 H 4.099354 2.517549 2.140572 1.107600 1.741603 17 H 2.409873 4.394453 1.089587 2.222495 2.516900 18 O 5.654042 2.859023 4.817653 4.091567 4.136720 19 O 4.713061 4.397049 4.623159 4.608966 4.674426 20 C 5.751601 4.133890 5.389854 5.013615 5.085075 21 H 3.947940 4.307138 3.463372 3.620742 3.365496 22 H 5.396731 2.423127 3.946058 2.956274 2.496564 23 H 6.685409 4.913171 6.262826 5.827945 5.732307 24 H 5.969534 4.521305 5.848624 5.547332 5.799271 16 17 18 19 20 16 H 0.000000 17 H 2.580967 0.000000 18 O 4.932935 5.751983 0.000000 19 O 5.670193 5.423462 2.293656 0.000000 20 C 5.969472 6.295400 1.422812 1.426649 0.000000 21 H 4.718112 3.949691 3.304339 2.110904 3.212179 22 H 3.766636 4.630553 2.119495 3.280641 3.175416 23 H 6.789967 7.099119 2.071348 2.074906 1.104080 24 H 6.442049 6.822883 2.073825 2.058349 1.091476 21 22 23 24 21 H 0.000000 22 H 2.785455 0.000000 23 H 3.657009 3.553603 0.000000 24 H 4.053437 4.068013 1.811716 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972177 -0.099135 1.543630 2 6 0 -0.857117 1.114968 0.667080 3 6 0 -2.154437 -1.191673 -0.413421 4 6 0 -1.207630 -1.394828 0.742668 5 1 0 -0.082335 -0.197492 2.179588 6 1 0 -1.823912 0.041784 2.235627 7 1 0 -0.249031 -1.776328 0.364289 8 1 0 -1.597629 -2.177061 1.408432 9 6 0 1.163542 0.992986 -0.486006 10 6 0 1.261937 -0.108849 -1.282733 11 1 0 -2.588324 -2.086463 -0.859371 12 1 0 -0.513555 2.021524 1.164589 13 6 0 -2.470590 0.007215 -0.914036 14 6 0 -1.915675 1.307641 -0.385490 15 1 0 -1.525797 1.910855 -1.223218 16 1 0 -2.750702 1.915300 0.014831 17 1 0 -3.167963 0.077177 -1.748287 18 8 0 2.026286 0.834734 0.603561 19 8 0 2.012909 -1.088335 -0.646432 20 6 0 2.766997 -0.343735 0.308685 21 1 0 0.729736 -0.398865 -2.174180 22 1 0 0.929621 2.005329 -0.781824 23 1 0 3.742268 -0.065769 -0.127863 24 1 0 2.894962 -0.948714 1.208099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9102603 0.7886415 0.7496277 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 635.6921385836 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 191 RedAO= T EigKep= 2.17D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.011686 0.002488 -0.000599 Ang= 1.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7852 S= 0.5175 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=339896865. 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(UB3LYP) = -501.082902315 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7850 S= 0.5174 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7850, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000629237 0.000512845 0.000430135 2 6 0.000047613 0.000071496 0.000176228 3 6 -0.000001822 -0.000209034 -0.000061572 4 6 -0.000012450 -0.000000565 -0.000001812 5 1 0.000563999 -0.000426540 -0.000881897 6 1 -0.000015736 0.000139838 0.000061433 7 1 -0.000034829 0.000043699 0.000018150 8 1 0.000089499 -0.000032298 -0.000020042 9 6 0.000689784 0.000547038 -0.001435405 10 6 0.000780515 -0.000373080 -0.000324365 11 1 -0.000037629 -0.000001874 -0.000025559 12 1 -0.000087167 -0.000450407 0.000092784 13 6 0.000066369 0.000151425 0.000123328 14 6 0.000028744 0.000240604 -0.000020978 15 1 -0.000042172 0.000043735 0.000003078 16 1 -0.000001335 -0.000003546 0.000005189 17 1 0.000012804 0.000008126 0.000015925 18 8 -0.001008465 0.000602497 0.000723322 19 8 -0.000199157 -0.001735534 -0.000258783 20 6 -0.000203634 0.001296612 0.000424415 21 1 0.000036497 -0.000098032 -0.000010915 22 1 -0.000071278 0.000073233 0.000124938 23 1 0.000140885 0.000408305 -0.000158457 24 1 -0.000111797 -0.000808545 0.001000858 ------------------------------------------------------------------- Cartesian Forces: Max 0.001735534 RMS 0.000457983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001464749 RMS 0.000263902 Search for a saddle point. Step number 14 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03627 0.00019 0.00113 0.00267 0.00351 Eigenvalues --- 0.00480 0.00662 0.00820 0.00997 0.01068 Eigenvalues --- 0.01580 0.01726 0.01781 0.01931 0.02790 Eigenvalues --- 0.03071 0.03564 0.03900 0.04133 0.04214 Eigenvalues --- 0.04449 0.04580 0.04844 0.04867 0.05411 Eigenvalues --- 0.06216 0.06570 0.06707 0.08018 0.08365 Eigenvalues --- 0.08725 0.09300 0.09650 0.10223 0.10584 Eigenvalues --- 0.11584 0.12489 0.14139 0.14585 0.18301 Eigenvalues --- 0.19311 0.19503 0.22125 0.23849 0.25953 Eigenvalues --- 0.26954 0.27604 0.28507 0.28850 0.29526 Eigenvalues --- 0.29885 0.30348 0.30559 0.31185 0.31359 Eigenvalues --- 0.31665 0.32174 0.33323 0.33520 0.35431 Eigenvalues --- 0.35580 0.35640 0.36539 0.38760 0.41646 Eigenvalues --- 0.58590 Eigenvectors required to have negative eigenvalues: R5 D59 D62 D58 D64 1 -0.70660 -0.21177 0.21029 -0.20588 0.20342 R19 A50 R14 D31 D65 1 -0.19211 -0.14253 0.13701 0.13185 -0.12995 RFO step: Lambda0=9.317760265D-07 Lambda=-1.99414162D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02059430 RMS(Int)= 0.00324440 Iteration 2 RMS(Cart)= 0.00375279 RMS(Int)= 0.00009236 Iteration 3 RMS(Cart)= 0.00000476 RMS(Int)= 0.00009229 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83813 -0.00001 0.00000 0.00072 0.00082 2.83895 R2 2.91275 -0.00002 0.00000 0.00042 0.00043 2.91319 R3 2.07521 -0.00096 0.00000 -0.00337 -0.00330 2.07190 R4 2.09084 0.00001 0.00000 -0.00022 -0.00022 2.09061 R5 4.40251 0.00012 0.00000 -0.00411 -0.00407 4.39845 R6 2.05919 0.00033 0.00000 0.00148 0.00145 2.06064 R7 2.84438 -0.00004 0.00000 0.00028 0.00028 2.84466 R8 2.84983 -0.00001 0.00000 -0.00047 -0.00047 2.84936 R9 2.05952 -0.00001 0.00000 0.00001 0.00001 2.05953 R10 2.52680 -0.00018 0.00000 -0.00061 -0.00062 2.52618 R11 2.07666 0.00004 0.00000 -0.00014 -0.00014 2.07652 R12 2.07632 0.00000 0.00000 0.00006 0.00006 2.07638 R13 6.08610 -0.00022 0.00000 -0.24212 -0.24205 5.84405 R14 2.57620 -0.00077 0.00000 -0.00220 -0.00213 2.57407 R15 2.64327 0.00146 0.00000 0.00301 0.00288 2.64615 R16 2.04149 -0.00008 0.00000 -0.00031 -0.00032 2.04116 R17 2.62409 0.00006 0.00000 -0.00125 -0.00116 2.62293 R18 2.03707 0.00001 0.00000 -0.00017 -0.00017 2.03690 R19 4.57905 0.00006 0.00000 0.01198 0.01191 4.59095 R20 2.85242 0.00000 0.00000 -0.00068 -0.00069 2.85173 R21 2.05902 0.00000 0.00000 -0.00001 -0.00001 2.05902 R22 2.08527 -0.00001 0.00000 0.00020 0.00020 2.08547 R23 2.09306 0.00000 0.00000 -0.00012 -0.00012 2.09294 R24 2.68873 -0.00033 0.00000 0.00108 0.00086 2.68958 R25 2.69598 0.00010 0.00000 0.00013 0.00015 2.69612 R26 2.08641 -0.00016 0.00000 -0.00087 -0.00087 2.08554 R27 2.06259 0.00016 0.00000 0.00180 0.00172 2.06431 A1 1.96922 0.00007 0.00000 0.00318 0.00315 1.97237 A2 1.92657 -0.00023 0.00000 -0.00631 -0.00601 1.92056 A3 1.89763 0.00004 0.00000 0.00224 0.00213 1.89976 A4 1.92775 0.00022 0.00000 0.00078 0.00054 1.92829 A5 1.89070 -0.00006 0.00000 -0.00028 -0.00023 1.89047 A6 1.84730 -0.00004 0.00000 0.00037 0.00039 1.84769 A7 1.88914 0.00006 0.00000 -0.00981 -0.00970 1.87944 A8 2.01554 0.00005 0.00000 -0.00026 -0.00022 2.01533 A9 2.04625 -0.00010 0.00000 0.00235 0.00228 2.04853 A10 1.56687 -0.00003 0.00000 0.00101 0.00094 1.56781 A11 1.84478 0.00000 0.00000 0.00772 0.00772 1.85250 A12 2.02030 0.00005 0.00000 -0.00159 -0.00159 2.01870 A13 2.04096 -0.00002 0.00000 -0.00060 -0.00060 2.04035 A14 2.16066 0.00003 0.00000 0.00058 0.00059 2.16125 A15 2.08152 -0.00001 0.00000 0.00002 0.00001 2.08154 A16 1.96170 -0.00006 0.00000 0.00140 0.00141 1.96311 A17 1.91506 0.00001 0.00000 0.00113 0.00110 1.91616 A18 1.91539 0.00004 0.00000 -0.00089 -0.00086 1.91453 A19 1.90760 0.00002 0.00000 -0.00023 -0.00021 1.90739 A20 1.91513 -0.00001 0.00000 -0.00120 -0.00123 1.91390 A21 1.84534 0.00000 0.00000 -0.00032 -0.00032 1.84502 A22 2.20842 0.00053 0.00000 0.03237 0.03219 2.24062 A23 1.97597 0.00014 0.00000 -0.00614 -0.00603 1.96994 A24 1.72678 -0.00020 0.00000 -0.00196 -0.00200 1.72478 A25 1.46928 0.00002 0.00000 0.00999 0.00998 1.47927 A26 1.89577 0.00012 0.00000 0.00122 0.00116 1.89693 A27 2.23062 -0.00014 0.00000 0.00122 0.00126 2.23188 A28 2.04078 0.00002 0.00000 -0.00404 -0.00406 2.03673 A29 1.91914 -0.00060 0.00000 -0.00037 -0.00056 1.91857 A30 2.29844 0.00021 0.00000 0.00136 0.00147 2.29991 A31 2.04448 0.00040 0.00000 -0.00053 -0.00044 2.04404 A32 1.38521 -0.00001 0.00000 0.00210 0.00213 1.38734 A33 2.15849 0.00001 0.00000 0.00033 0.00032 2.15881 A34 2.08928 -0.00001 0.00000 -0.00011 -0.00011 2.08917 A35 2.03541 0.00001 0.00000 -0.00021 -0.00021 2.03521 A36 1.97483 0.00005 0.00000 0.00195 0.00195 1.97678 A37 1.93091 -0.00004 0.00000 -0.00100 -0.00102 1.92989 A38 1.92590 -0.00001 0.00000 -0.00006 -0.00004 1.92585 A39 1.91242 0.00001 0.00000 -0.00096 -0.00095 1.91147 A40 1.89870 -0.00004 0.00000 0.00003 0.00001 1.89871 A41 1.81404 0.00003 0.00000 -0.00014 -0.00014 1.81390 A42 1.82696 0.00027 0.00000 0.00738 0.00702 1.83398 A43 1.79721 0.00119 0.00000 0.01168 0.01135 1.80856 A44 1.87116 -0.00079 0.00000 0.00058 0.00035 1.87151 A45 1.91058 0.00030 0.00000 0.00391 0.00391 1.91449 A46 1.92767 -0.00038 0.00000 -0.00799 -0.00803 1.91964 A47 1.91091 -0.00027 0.00000 -0.00257 -0.00244 1.90847 A48 1.90113 0.00123 0.00000 0.00959 0.00972 1.91085 A49 1.94100 -0.00011 0.00000 -0.00334 -0.00334 1.93766 A50 1.48596 0.00008 0.00000 -0.00624 -0.00625 1.47971 A51 1.58169 -0.00002 0.00000 0.03431 0.03427 1.61596 D1 -1.23295 0.00001 0.00000 -0.01799 -0.01803 -1.25098 D2 -2.95682 -0.00001 0.00000 -0.01385 -0.01391 -2.97073 D3 0.85004 -0.00001 0.00000 -0.01393 -0.01396 0.83608 D4 0.93328 0.00017 0.00000 -0.01943 -0.01959 0.91369 D5 -0.79059 0.00015 0.00000 -0.01529 -0.01546 -0.80606 D6 3.01626 0.00015 0.00000 -0.01537 -0.01551 3.00075 D7 2.95242 0.00001 0.00000 -0.02119 -0.02124 2.93118 D8 1.22854 -0.00001 0.00000 -0.01705 -0.01711 1.21144 D9 -1.24778 -0.00001 0.00000 -0.01714 -0.01716 -1.26494 D10 -0.69215 -0.00002 0.00000 0.00877 0.00883 -0.68332 D11 1.43427 -0.00002 0.00000 0.01023 0.01031 1.44458 D12 -2.82844 0.00001 0.00000 0.00998 0.01006 -2.81838 D13 -2.85773 0.00006 0.00000 0.01411 0.01399 -2.84374 D14 -0.73131 0.00006 0.00000 0.01556 0.01546 -0.71585 D15 1.28917 0.00009 0.00000 0.01532 0.01521 1.30438 D16 1.40964 0.00003 0.00000 0.01340 0.01336 1.42300 D17 -2.74712 0.00003 0.00000 0.01485 0.01483 -2.73229 D18 -0.72665 0.00006 0.00000 0.01461 0.01459 -0.71206 D19 -1.21032 -0.00024 0.00000 -0.02678 -0.02698 -1.23730 D20 0.97958 -0.00015 0.00000 -0.02668 -0.02687 0.95272 D21 3.02243 -0.00014 0.00000 -0.02641 -0.02665 2.99578 D22 1.05552 0.00018 0.00000 0.00401 0.00390 1.05942 D23 -0.94776 0.00009 0.00000 0.00595 0.00587 -0.94189 D24 -2.97950 0.00007 0.00000 0.00872 0.00865 -2.97085 D25 3.09498 0.00023 0.00000 0.00251 0.00246 3.09744 D26 1.09170 0.00014 0.00000 0.00445 0.00443 1.09613 D27 -0.94004 0.00011 0.00000 0.00723 0.00721 -0.93283 D28 -1.15036 0.00027 0.00000 0.00222 0.00217 -1.14819 D29 3.12954 0.00018 0.00000 0.00416 0.00413 3.13368 D30 1.09780 0.00015 0.00000 0.00694 0.00692 1.10472 D31 2.29592 0.00001 0.00000 -0.01343 -0.01335 2.28257 D32 0.37304 -0.00005 0.00000 -0.00290 -0.00292 0.37012 D33 -1.50089 -0.00005 0.00000 -0.01183 -0.01180 -1.51270 D34 -0.54231 0.00004 0.00000 0.01164 0.01161 -0.53071 D35 -2.69585 0.00002 0.00000 0.01222 0.01219 -2.68366 D36 1.58958 0.00002 0.00000 0.01301 0.01297 1.60255 D37 1.56410 0.00005 0.00000 0.00637 0.00645 1.57055 D38 -0.58943 0.00003 0.00000 0.00696 0.00703 -0.58240 D39 -2.58719 0.00003 0.00000 0.00774 0.00782 -2.57938 D40 -3.01685 0.00004 0.00000 0.01104 0.01103 -3.00582 D41 1.11280 0.00001 0.00000 0.01163 0.01162 1.12442 D42 -0.88496 0.00001 0.00000 0.01241 0.01240 -0.87256 D43 -2.85657 -0.00002 0.00000 -0.00306 -0.00307 -2.85964 D44 1.29596 -0.00001 0.00000 -0.00527 -0.00528 1.29069 D45 -0.72013 -0.00002 0.00000 -0.00409 -0.00410 -0.72423 D46 0.29570 -0.00002 0.00000 -0.00308 -0.00312 0.29258 D47 -1.83495 -0.00001 0.00000 -0.00529 -0.00533 -1.84028 D48 2.43214 -0.00002 0.00000 -0.00411 -0.00415 2.42799 D49 0.00266 0.00002 0.00000 0.00127 0.00128 0.00394 D50 -3.13538 0.00001 0.00000 -0.00005 -0.00002 -3.13540 D51 -3.12802 0.00002 0.00000 0.00126 0.00123 -3.12679 D52 0.01712 0.00001 0.00000 -0.00007 -0.00007 0.01706 D53 0.67285 -0.00018 0.00000 0.02918 0.02930 0.70215 D54 -1.73904 0.00003 0.00000 0.01088 0.01087 -1.72817 D55 1.17120 0.00007 0.00000 0.01323 0.01329 1.18449 D56 0.16053 -0.00006 0.00000 0.00614 0.00611 0.16664 D57 3.07077 -0.00003 0.00000 0.00849 0.00853 3.07930 D58 2.77893 -0.00004 0.00000 0.00158 0.00148 2.78041 D59 -0.59401 0.00000 0.00000 0.00394 0.00389 -0.59012 D60 2.19449 -0.00009 0.00000 -0.03839 -0.03839 2.15609 D61 0.12981 -0.00020 0.00000 -0.03106 -0.03115 0.09866 D62 -2.55309 -0.00016 0.00000 -0.02865 -0.02869 -2.58178 D63 0.37307 0.00002 0.00000 -0.00260 -0.00259 0.37048 D64 2.38001 0.00018 0.00000 -0.00214 -0.00195 2.37806 D65 -1.32145 0.00023 0.00000 -0.00554 -0.00545 -1.32690 D66 -0.37717 0.00010 0.00000 0.02018 0.02032 -0.35684 D67 2.95804 0.00008 0.00000 0.01793 0.01801 2.97605 D68 -0.90881 0.00009 0.00000 0.00984 0.00979 -0.89903 D69 0.10699 -0.00001 0.00000 -0.00530 -0.00525 0.10174 D70 2.27068 -0.00002 0.00000 -0.00592 -0.00589 2.26479 D71 -2.04003 0.00000 0.00000 -0.00657 -0.00654 -2.04657 D72 -3.03806 0.00000 0.00000 -0.00401 -0.00399 -3.04204 D73 -0.87436 -0.00001 0.00000 -0.00463 -0.00463 -0.87899 D74 1.09811 0.00001 0.00000 -0.00528 -0.00528 1.09284 D75 -0.36426 0.00055 0.00000 0.04541 0.04536 -0.31889 D76 1.70708 -0.00006 0.00000 0.04482 0.04479 1.75187 D77 -2.43328 -0.00025 0.00000 0.03797 0.03793 -2.39535 D78 0.45234 -0.00030 0.00000 -0.04041 -0.04044 0.41190 D79 -1.61878 -0.00005 0.00000 -0.04401 -0.04397 -1.66275 D80 2.53847 -0.00052 0.00000 -0.04433 -0.04446 2.49401 D81 0.65894 0.00029 0.00000 0.00334 0.00340 0.66234 D82 -1.39171 0.00073 0.00000 0.00153 0.00187 -1.38985 D83 2.78390 0.00033 0.00000 0.00054 0.00064 2.78454 Item Value Threshold Converged? Maximum Force 0.001465 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.142572 0.001800 NO RMS Displacement 0.023416 0.001200 NO Predicted change in Energy=-1.077938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880753 0.206741 1.575013 2 6 0 0.773950 -1.070403 0.791157 3 6 0 2.210751 1.104278 -0.387878 4 6 0 1.212463 1.428061 0.694757 5 1 0 -0.043451 0.379894 2.138898 6 1 0 1.680342 0.095981 2.331519 7 1 0 0.292742 1.816701 0.235916 8 1 0 1.599114 2.242821 1.322423 9 6 0 -1.189982 -0.973458 -0.454276 10 6 0 -1.208516 0.066850 -1.333388 11 1 0 2.701261 1.947132 -0.874481 12 1 0 0.379654 -1.926034 1.340241 13 6 0 2.507499 -0.139126 -0.778912 14 6 0 1.875781 -1.375686 -0.188021 15 1 0 1.504269 -2.023974 -1.000176 16 1 0 2.665112 -1.982292 0.297390 17 1 0 3.245118 -0.296171 -1.565327 18 8 0 -2.089213 -0.699788 0.583647 19 8 0 -1.935059 1.123001 -0.801213 20 6 0 -2.742567 0.504885 0.199494 21 1 0 -0.634150 0.264957 -2.223717 22 1 0 -0.992044 -2.014600 -0.662937 23 1 0 -3.734532 0.271196 -0.224029 24 1 0 -2.831151 1.172305 1.059734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502309 0.000000 3 C 2.535234 2.860727 0.000000 4 C 1.541592 2.538486 1.507818 0.000000 5 H 1.096403 2.141941 3.462767 2.182090 0.000000 6 H 1.106305 2.134178 2.948410 2.161559 1.757604 7 H 2.175066 2.979131 2.139024 1.098846 2.408066 8 H 2.173814 3.455516 2.143715 1.098770 2.614411 9 C 3.130307 2.327558 3.985771 3.585988 3.141758 10 C 3.583771 3.120449 3.696165 3.439100 3.675887 11 H 3.513294 3.948974 1.089855 2.224514 4.366936 12 H 2.203394 1.090443 3.939810 3.515704 2.476727 13 C 2.882168 2.517456 1.336795 2.510955 3.910287 14 C 2.569522 1.505330 2.510452 3.013351 3.489995 15 H 3.463591 2.156742 3.264964 3.856747 4.245916 16 H 3.099698 2.156813 3.194206 3.728083 4.038241 17 H 3.962938 3.501304 2.101799 3.494659 4.999303 18 O 3.259647 2.894497 4.763213 3.929523 2.787411 19 O 3.796680 3.832152 4.166405 3.498268 3.574163 20 C 3.887080 3.898395 5.023906 4.091430 3.325979 21 H 4.090070 3.585442 3.488298 3.644212 4.403924 22 H 3.667444 2.474799 4.478945 4.307563 3.805747 23 H 4.953944 4.812161 6.005602 5.162873 4.383984 24 H 3.869891 4.254247 5.246044 4.068099 3.092536 6 7 8 9 10 6 H 0.000000 7 H 3.045958 0.000000 8 H 2.373561 1.751766 0.000000 9 C 4.140424 3.234165 4.613042 0.000000 10 C 4.666679 2.788991 4.435197 1.362138 0.000000 11 H 3.840243 2.655363 2.475590 4.883460 4.362615 12 H 2.600570 3.903224 4.343587 2.567381 3.693529 13 C 3.227111 3.124145 3.303702 3.804321 3.762796 14 C 2.924395 3.588464 3.930850 3.103478 3.592445 15 H 3.952898 4.212660 4.858909 2.942886 3.441188 16 H 3.070289 4.479316 4.476453 4.055181 4.675833 17 H 4.217549 4.052805 4.182692 4.622041 4.474421 18 O 4.230584 3.482434 4.775823 1.400284 2.244634 19 O 4.892842 2.553420 4.272493 2.251809 1.387995 20 C 4.926952 3.306855 4.809530 2.241301 2.212445 21 H 5.112299 3.052349 4.634061 2.230144 1.077882 22 H 4.534641 4.139744 5.364829 1.080137 2.197452 23 H 5.990190 4.338095 5.892927 2.841991 2.766440 24 H 4.809311 3.294333 4.565331 3.096765 3.095481 11 12 13 14 15 11 H 0.000000 12 H 5.029539 0.000000 13 C 2.097415 3.494506 0.000000 14 C 3.491957 2.208362 1.509073 0.000000 15 H 4.149491 2.598442 2.146644 1.103582 0.000000 16 H 4.100605 2.512772 2.140217 1.107537 1.741543 17 H 2.409451 4.394276 1.089584 2.222028 2.516994 18 O 5.664006 2.858568 4.827076 4.095544 4.144282 19 O 4.709567 4.386380 4.618417 4.598037 4.666049 20 C 5.733128 4.118122 5.379146 5.001585 5.086251 21 H 3.971790 4.304652 3.481479 3.624296 3.362899 22 H 5.420385 2.429428 3.972109 2.976269 2.519007 23 H 6.682161 4.919480 6.280064 5.847147 5.771935 24 H 5.911778 4.470755 5.796693 5.495849 5.766740 16 17 18 19 20 16 H 0.000000 17 H 2.578590 0.000000 18 O 4.932582 5.765074 0.000000 19 O 5.657857 5.425141 2.294376 0.000000 20 C 5.953035 6.293541 1.423265 1.426727 0.000000 21 H 4.721360 3.974552 3.305939 2.110005 3.221015 22 H 3.781278 4.660563 2.118132 3.279167 3.186836 23 H 6.804817 7.129972 2.074181 2.072876 1.103619 24 H 6.382911 6.780000 2.069266 2.066043 1.092387 21 22 23 24 21 H 0.000000 22 H 2.785767 0.000000 23 H 3.689330 3.597046 0.000000 24 H 4.053534 4.062791 1.810011 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.940265 -0.129407 1.534862 2 6 0 -0.847082 1.104872 0.683506 3 6 0 -2.159331 -1.184232 -0.421828 4 6 0 -1.194046 -1.409601 0.714371 5 1 0 -0.033657 -0.236308 2.142096 6 1 0 -1.772579 -0.006129 2.253171 7 1 0 -0.243873 -1.788994 0.313501 8 1 0 -1.576620 -2.201667 1.372827 9 6 0 1.166843 1.011126 -0.479611 10 6 0 1.256462 -0.075418 -1.296195 11 1 0 -2.600486 -2.070636 -0.877301 12 1 0 -0.504929 2.003960 1.196964 13 6 0 -2.483526 0.023445 -0.894516 14 6 0 -1.919221 1.313744 -0.352307 15 1 0 -1.538649 1.928813 -1.185823 16 1 0 -2.747839 1.916932 0.067448 17 1 0 -3.194431 0.108716 -1.715817 18 8 0 2.033234 0.829581 0.605379 19 8 0 1.997731 -1.072426 -0.677303 20 6 0 2.742906 -0.369687 0.315885 21 1 0 0.725085 -0.344270 -2.194631 22 1 0 0.941147 2.030883 -0.755025 23 1 0 3.742122 -0.123500 -0.082782 24 1 0 2.820550 -0.984097 1.215763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9096001 0.7924776 0.7522084 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 636.1233781308 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 191 RedAO= T EigKep= 2.17D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.009365 -0.002306 0.000637 Ang= -1.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7850 S= 0.5173 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=339896865. 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(UB3LYP) = -501.083007817 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7851 S= 0.5174 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7851, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079022 -0.000048607 -0.000035457 2 6 0.000011723 -0.000028731 0.000007882 3 6 -0.000006729 0.000023168 -0.000005965 4 6 -0.000010886 -0.000013338 -0.000006179 5 1 -0.000171947 0.000052278 0.000042196 6 1 -0.000017530 0.000003396 0.000021254 7 1 -0.000000975 0.000017787 0.000008705 8 1 0.000015365 -0.000010097 0.000003477 9 6 -0.000056963 -0.000012968 0.000085706 10 6 -0.000131515 0.000005129 0.000037363 11 1 -0.000007377 0.000001194 -0.000007108 12 1 0.000058797 0.000039478 -0.000063105 13 6 0.000012464 -0.000023242 0.000007681 14 6 -0.000013317 0.000007599 0.000002729 15 1 0.000001231 -0.000006824 -0.000000349 16 1 -0.000001100 -0.000003660 0.000001740 17 1 -0.000000958 -0.000004445 -0.000000261 18 8 0.000082969 -0.000078720 -0.000083985 19 8 0.000017126 0.000160250 -0.000008888 20 6 0.000038171 -0.000127509 -0.000054711 21 1 0.000026685 0.000025089 0.000032271 22 1 -0.000019799 -0.000008635 0.000060166 23 1 -0.000025435 -0.000030624 0.000027666 24 1 0.000120980 0.000062030 -0.000072829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171947 RMS 0.000050909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153722 RMS 0.000029009 Search for a saddle point. Step number 15 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03625 0.00034 0.00120 0.00281 0.00300 Eigenvalues --- 0.00496 0.00653 0.00818 0.00993 0.01078 Eigenvalues --- 0.01577 0.01730 0.01784 0.01929 0.02804 Eigenvalues --- 0.03108 0.03564 0.03907 0.04137 0.04217 Eigenvalues --- 0.04456 0.04582 0.04845 0.04865 0.05410 Eigenvalues --- 0.06226 0.06581 0.06716 0.08023 0.08365 Eigenvalues --- 0.08747 0.09303 0.09670 0.10232 0.10616 Eigenvalues --- 0.11588 0.12491 0.14172 0.14612 0.18310 Eigenvalues --- 0.19338 0.19545 0.22170 0.23957 0.25958 Eigenvalues --- 0.26974 0.27630 0.28561 0.28858 0.29528 Eigenvalues --- 0.29906 0.30352 0.30740 0.31196 0.31366 Eigenvalues --- 0.31672 0.32242 0.33326 0.33543 0.35431 Eigenvalues --- 0.35580 0.35646 0.36586 0.38780 0.41647 Eigenvalues --- 0.58593 Eigenvectors required to have negative eigenvalues: R5 D59 D62 D58 D64 1 -0.70727 -0.21216 0.21111 -0.20613 0.20421 R19 A50 R14 D31 D65 1 -0.19169 -0.14286 0.13674 0.13039 -0.12853 RFO step: Lambda0=3.215413245D-09 Lambda=-6.98510592D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00567204 RMS(Int)= 0.00002358 Iteration 2 RMS(Cart)= 0.00002559 RMS(Int)= 0.00000415 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83895 0.00001 0.00000 0.00027 0.00028 2.83923 R2 2.91319 0.00000 0.00000 0.00031 0.00031 2.91350 R3 2.07190 0.00011 0.00000 0.00114 0.00114 2.07304 R4 2.09061 0.00000 0.00000 -0.00005 -0.00005 2.09057 R5 4.39845 0.00001 0.00000 0.00002 0.00002 4.39847 R6 2.06064 -0.00007 0.00000 -0.00032 -0.00032 2.06032 R7 2.84466 -0.00001 0.00000 -0.00018 -0.00018 2.84448 R8 2.84936 0.00001 0.00000 -0.00007 -0.00007 2.84930 R9 2.05953 0.00000 0.00000 0.00002 0.00002 2.05955 R10 2.52618 0.00002 0.00000 -0.00005 -0.00005 2.52613 R11 2.07652 0.00000 0.00000 0.00001 0.00001 2.07653 R12 2.07638 0.00000 0.00000 0.00005 0.00005 2.07642 R13 5.84405 -0.00007 0.00000 -0.06479 -0.06479 5.77925 R14 2.57407 0.00005 0.00000 0.00010 0.00010 2.57417 R15 2.64615 -0.00015 0.00000 -0.00140 -0.00140 2.64475 R16 2.04116 0.00000 0.00000 -0.00004 -0.00004 2.04112 R17 2.62293 -0.00003 0.00000 -0.00015 -0.00015 2.62278 R18 2.03690 -0.00001 0.00000 0.00000 0.00000 2.03690 R19 4.59095 -0.00002 0.00000 0.00251 0.00251 4.59347 R20 2.85173 -0.00001 0.00000 -0.00026 -0.00026 2.85147 R21 2.05902 0.00000 0.00000 0.00000 0.00000 2.05901 R22 2.08547 0.00000 0.00000 0.00004 0.00004 2.08551 R23 2.09294 0.00000 0.00000 0.00004 0.00004 2.09298 R24 2.68958 0.00003 0.00000 -0.00010 -0.00011 2.68947 R25 2.69612 -0.00002 0.00000 0.00048 0.00048 2.69660 R26 2.08554 0.00002 0.00000 -0.00008 -0.00008 2.08546 R27 2.06431 -0.00002 0.00000 -0.00011 -0.00011 2.06420 A1 1.97237 -0.00001 0.00000 0.00063 0.00063 1.97300 A2 1.92056 0.00003 0.00000 0.00027 0.00028 1.92084 A3 1.89976 0.00000 0.00000 0.00017 0.00017 1.89993 A4 1.92829 -0.00002 0.00000 -0.00107 -0.00108 1.92722 A5 1.89047 0.00001 0.00000 0.00043 0.00043 1.89090 A6 1.84769 0.00000 0.00000 -0.00047 -0.00047 1.84721 A7 1.87944 -0.00001 0.00000 -0.00223 -0.00223 1.87721 A8 2.01533 0.00000 0.00000 -0.00038 -0.00038 2.01495 A9 2.04853 0.00001 0.00000 0.00125 0.00125 2.04977 A10 1.56781 0.00001 0.00000 -0.00057 -0.00057 1.56724 A11 1.85250 0.00000 0.00000 0.00189 0.00189 1.85439 A12 2.01870 -0.00001 0.00000 -0.00044 -0.00044 2.01826 A13 2.04035 0.00000 0.00000 -0.00040 -0.00040 2.03995 A14 2.16125 -0.00001 0.00000 0.00044 0.00043 2.16168 A15 2.08154 0.00000 0.00000 -0.00003 -0.00003 2.08150 A16 1.96311 0.00001 0.00000 0.00103 0.00103 1.96414 A17 1.91616 0.00000 0.00000 0.00006 0.00006 1.91622 A18 1.91453 -0.00001 0.00000 -0.00029 -0.00029 1.91424 A19 1.90739 0.00000 0.00000 -0.00019 -0.00019 1.90720 A20 1.91390 0.00000 0.00000 -0.00051 -0.00051 1.91339 A21 1.84502 0.00000 0.00000 -0.00017 -0.00017 1.84485 A22 2.24062 -0.00005 0.00000 0.00810 0.00810 2.24872 A23 1.96994 -0.00002 0.00000 -0.00105 -0.00105 1.96888 A24 1.72478 0.00002 0.00000 -0.00205 -0.00204 1.72274 A25 1.47927 -0.00001 0.00000 0.00204 0.00204 1.48131 A26 1.89693 -0.00001 0.00000 0.00052 0.00052 1.89744 A27 2.23188 0.00003 0.00000 0.00037 0.00038 2.23226 A28 2.03673 -0.00001 0.00000 -0.00056 -0.00056 2.03617 A29 1.91857 0.00008 0.00000 0.00010 0.00009 1.91866 A30 2.29991 -0.00003 0.00000 -0.00073 -0.00074 2.29917 A31 2.04404 -0.00005 0.00000 -0.00065 -0.00066 2.04338 A32 1.38734 0.00001 0.00000 0.00086 0.00087 1.38821 A33 2.15881 0.00000 0.00000 -0.00010 -0.00010 2.15871 A34 2.08917 0.00001 0.00000 0.00004 0.00004 2.08921 A35 2.03521 0.00000 0.00000 0.00006 0.00006 2.03526 A36 1.97678 0.00000 0.00000 0.00023 0.00023 1.97702 A37 1.92989 0.00000 0.00000 -0.00023 -0.00024 1.92966 A38 1.92585 0.00000 0.00000 0.00010 0.00010 1.92595 A39 1.91147 0.00000 0.00000 -0.00002 -0.00002 1.91145 A40 1.89871 0.00000 0.00000 0.00002 0.00002 1.89873 A41 1.81390 0.00000 0.00000 -0.00012 -0.00012 1.81378 A42 1.83398 -0.00004 0.00000 0.00071 0.00070 1.83468 A43 1.80856 -0.00013 0.00000 0.00025 0.00025 1.80881 A44 1.87151 0.00009 0.00000 0.00100 0.00099 1.87249 A45 1.91449 -0.00002 0.00000 -0.00031 -0.00030 1.91419 A46 1.91964 0.00003 0.00000 0.00022 0.00021 1.91985 A47 1.90847 0.00003 0.00000 0.00159 0.00158 1.91006 A48 1.91085 -0.00012 0.00000 -0.00304 -0.00303 1.90783 A49 1.93766 0.00001 0.00000 0.00056 0.00056 1.93822 A50 1.47971 0.00000 0.00000 -0.00180 -0.00180 1.47792 A51 1.61596 0.00002 0.00000 0.00892 0.00892 1.62488 D1 -1.25098 -0.00001 0.00000 -0.00599 -0.00599 -1.25697 D2 -2.97073 -0.00001 0.00000 -0.00399 -0.00399 -2.97472 D3 0.83608 0.00000 0.00000 -0.00443 -0.00443 0.83165 D4 0.91369 -0.00003 0.00000 -0.00673 -0.00673 0.90695 D5 -0.80606 -0.00003 0.00000 -0.00473 -0.00473 -0.81079 D6 3.00075 -0.00002 0.00000 -0.00517 -0.00518 2.99558 D7 2.93118 -0.00001 0.00000 -0.00705 -0.00705 2.92413 D8 1.21144 -0.00001 0.00000 -0.00505 -0.00505 1.20638 D9 -1.26494 -0.00001 0.00000 -0.00549 -0.00549 -1.27044 D10 -0.68332 0.00001 0.00000 0.00526 0.00526 -0.67806 D11 1.44458 0.00001 0.00000 0.00575 0.00576 1.45033 D12 -2.81838 0.00001 0.00000 0.00541 0.00541 -2.81297 D13 -2.84374 0.00000 0.00000 0.00526 0.00525 -2.83849 D14 -0.71585 0.00000 0.00000 0.00575 0.00575 -0.71010 D15 1.30438 0.00000 0.00000 0.00541 0.00541 1.30979 D16 1.42300 0.00001 0.00000 0.00616 0.00616 1.42916 D17 -2.73229 0.00001 0.00000 0.00666 0.00666 -2.72563 D18 -0.71206 0.00001 0.00000 0.00632 0.00632 -0.70574 D19 -1.23730 0.00002 0.00000 -0.00394 -0.00394 -1.24124 D20 0.95272 0.00001 0.00000 -0.00371 -0.00371 0.94901 D21 2.99578 0.00000 0.00000 -0.00402 -0.00402 2.99177 D22 1.05942 -0.00001 0.00000 0.00013 0.00013 1.05954 D23 -0.94189 0.00000 0.00000 0.00102 0.00101 -0.94089 D24 -2.97085 0.00001 0.00000 0.00127 0.00126 -2.96959 D25 3.09744 -0.00001 0.00000 -0.00082 -0.00083 3.09662 D26 1.09613 0.00000 0.00000 0.00006 0.00005 1.09618 D27 -0.93283 0.00002 0.00000 0.00031 0.00031 -0.93252 D28 -1.14819 -0.00002 0.00000 -0.00120 -0.00120 -1.14940 D29 3.13368 -0.00001 0.00000 -0.00032 -0.00032 3.13336 D30 1.10472 0.00000 0.00000 -0.00007 -0.00007 1.10466 D31 2.28257 -0.00002 0.00000 -0.00315 -0.00315 2.27943 D32 0.37012 0.00000 0.00000 -0.00030 -0.00030 0.36982 D33 -1.51270 -0.00001 0.00000 -0.00206 -0.00206 -1.51476 D34 -0.53071 0.00000 0.00000 0.00110 0.00110 -0.52961 D35 -2.68366 0.00000 0.00000 0.00113 0.00113 -2.68252 D36 1.60255 0.00000 0.00000 0.00136 0.00136 1.60391 D37 1.57055 -0.00001 0.00000 0.00046 0.00047 1.57102 D38 -0.58240 -0.00001 0.00000 0.00050 0.00050 -0.58190 D39 -2.57938 0.00000 0.00000 0.00072 0.00073 -2.57865 D40 -3.00582 0.00000 0.00000 0.00063 0.00063 -3.00518 D41 1.12442 0.00000 0.00000 0.00067 0.00067 1.12509 D42 -0.87256 0.00000 0.00000 0.00089 0.00089 -0.87167 D43 -2.85964 0.00000 0.00000 -0.00317 -0.00317 -2.86281 D44 1.29069 -0.00001 0.00000 -0.00380 -0.00380 1.28688 D45 -0.72423 -0.00001 0.00000 -0.00320 -0.00320 -0.72743 D46 0.29258 0.00000 0.00000 -0.00304 -0.00304 0.28953 D47 -1.84028 -0.00001 0.00000 -0.00367 -0.00368 -1.84396 D48 2.42799 -0.00001 0.00000 -0.00307 -0.00308 2.42491 D49 0.00394 0.00000 0.00000 -0.00001 -0.00001 0.00393 D50 -3.13540 0.00000 0.00000 -0.00012 -0.00012 -3.13552 D51 -3.12679 0.00000 0.00000 0.00012 0.00012 -3.12667 D52 0.01706 0.00000 0.00000 0.00001 0.00001 0.01706 D53 0.70215 0.00003 0.00000 0.00752 0.00752 0.70968 D54 -1.72817 0.00000 0.00000 0.00602 0.00602 -1.72215 D55 1.18449 -0.00002 0.00000 -0.00108 -0.00108 1.18341 D56 0.16664 0.00001 0.00000 0.00335 0.00335 0.16999 D57 3.07930 -0.00002 0.00000 -0.00376 -0.00376 3.07554 D58 2.78041 0.00001 0.00000 0.00388 0.00388 2.78428 D59 -0.59012 -0.00002 0.00000 -0.00323 -0.00323 -0.59335 D60 2.15609 0.00000 0.00000 -0.00880 -0.00881 2.14729 D61 0.09866 0.00001 0.00000 -0.00687 -0.00687 0.09179 D62 -2.58178 0.00000 0.00000 -0.00760 -0.00760 -2.58939 D63 0.37048 -0.00002 0.00000 -0.00030 -0.00030 0.37018 D64 2.37806 -0.00003 0.00000 0.00011 0.00010 2.37816 D65 -1.32690 -0.00003 0.00000 0.00097 0.00096 -1.32594 D66 -0.35684 -0.00001 0.00000 0.00178 0.00178 -0.35507 D67 2.97605 0.00001 0.00000 0.00775 0.00775 2.98380 D68 -0.89903 0.00001 0.00000 0.00073 0.00073 -0.89829 D69 0.10174 0.00000 0.00000 0.00099 0.00099 0.10273 D70 2.26479 0.00000 0.00000 0.00084 0.00084 2.26563 D71 -2.04657 0.00000 0.00000 0.00070 0.00070 -2.04587 D72 -3.04204 0.00000 0.00000 0.00110 0.00110 -3.04094 D73 -0.87899 0.00000 0.00000 0.00095 0.00095 -0.87804 D74 1.09284 0.00000 0.00000 0.00081 0.00081 1.09364 D75 -0.31889 -0.00004 0.00000 0.00789 0.00789 -0.31100 D76 1.75187 0.00003 0.00000 0.01019 0.01019 1.76205 D77 -2.39535 0.00004 0.00000 0.01083 0.01083 -2.38453 D78 0.41190 0.00002 0.00000 -0.00602 -0.00601 0.40588 D79 -1.66275 -0.00001 0.00000 -0.00709 -0.00709 -1.66984 D80 2.49401 0.00004 0.00000 -0.00687 -0.00687 2.48714 D81 0.66234 -0.00003 0.00000 -0.00097 -0.00099 0.66135 D82 -1.38985 -0.00008 0.00000 -0.00050 -0.00051 -1.39036 D83 2.78454 -0.00004 0.00000 -0.00084 -0.00085 2.78369 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.037942 0.001800 NO RMS Displacement 0.005673 0.001200 NO Predicted change in Energy=-3.506992D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.873647 0.207458 1.571902 2 6 0 0.772657 -1.070763 0.788748 3 6 0 2.210312 1.104746 -0.387839 4 6 0 1.210288 1.428683 0.693098 5 1 0 -0.054949 0.381420 2.129456 6 1 0 1.667622 0.097837 2.334427 7 1 0 0.292515 1.820076 0.232690 8 1 0 1.597445 2.241943 1.322437 9 6 0 -1.190988 -0.977357 -0.457428 10 6 0 -1.209941 0.063606 -1.335836 11 1 0 2.700787 1.947837 -0.874087 12 1 0 0.379021 -1.926618 1.337620 13 6 0 2.508652 -0.138514 -0.778032 14 6 0 1.877054 -1.375208 -0.187647 15 1 0 1.508000 -2.024496 -1.000156 16 1 0 2.666015 -1.980698 0.299806 17 1 0 3.247479 -0.295241 -1.563375 18 8 0 -2.088367 -0.704755 0.581376 19 8 0 -1.931716 1.121326 -0.800504 20 6 0 -2.735804 0.505375 0.204642 21 1 0 -0.633939 0.262810 -2.224862 22 1 0 -0.993378 -2.018449 -0.666544 23 1 0 -3.733195 0.279578 -0.210222 24 1 0 -2.811073 1.172676 1.066164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502457 0.000000 3 C 2.536214 2.860778 0.000000 4 C 1.541757 2.539272 1.507782 0.000000 5 H 1.097005 2.142724 3.462858 2.181905 0.000000 6 H 1.106281 2.134411 2.952814 2.162006 1.757750 7 H 2.175256 2.982732 2.138854 1.098850 2.405865 8 H 2.173763 3.455304 2.143331 1.098795 2.615958 9 C 3.128047 2.327569 3.988588 3.588713 3.135096 10 C 3.580080 3.119510 3.698757 3.440569 3.666505 11 H 3.514288 3.949006 1.089865 2.224224 4.366808 12 H 2.203139 1.090274 3.939543 3.516313 2.478381 13 C 2.883597 2.517453 1.336769 2.511191 3.910994 14 C 2.570539 1.505233 2.510241 3.013651 3.491038 15 H 3.464030 2.156505 3.265015 3.857484 4.245670 16 H 3.101425 2.156815 3.193820 3.727961 4.041147 17 H 3.964561 3.501237 2.101799 3.494814 5.000090 18 O 3.253736 2.891785 4.763645 3.930034 2.776890 19 O 3.785964 3.826828 4.162566 3.492492 3.557300 20 C 3.871213 3.890333 5.017404 4.082001 3.302613 21 H 4.085497 3.583123 3.489021 3.643476 4.394244 22 H 3.667572 2.476865 4.482817 4.311321 3.802320 23 H 4.940056 4.808748 6.003142 5.155041 4.360499 24 H 3.842470 4.237109 5.228101 4.046735 3.058250 6 7 8 9 10 6 H 0.000000 7 H 3.045378 0.000000 8 H 2.371970 1.751674 0.000000 9 C 4.137891 3.240784 4.615969 0.000000 10 C 4.663944 2.793356 4.437678 1.362191 0.000000 11 H 3.845061 2.653497 2.475597 4.886335 4.365470 12 H 2.598563 3.907182 4.343005 2.566753 3.692311 13 C 3.232738 3.125524 3.302854 3.807070 3.765625 14 C 2.928239 3.591280 3.929672 3.105470 3.594171 15 H 3.955909 4.216402 4.858492 2.945435 3.443843 16 H 3.075187 4.481505 4.474183 4.056669 4.677343 17 H 4.224135 4.053668 4.181844 4.624758 4.477626 18 O 4.221942 3.487830 4.776758 1.399541 2.244485 19 O 4.881655 2.550087 4.268212 2.251856 1.387916 20 C 4.908384 3.301507 4.800227 2.241270 2.212802 21 H 5.109942 3.053351 4.634584 2.229830 1.077881 22 H 4.534910 4.146857 5.368366 1.080116 2.197682 23 H 5.973030 4.333088 5.883506 2.846720 2.771364 24 H 4.777287 3.278119 4.543571 3.093324 3.092453 11 12 13 14 15 11 H 0.000000 12 H 5.029278 0.000000 13 C 2.097380 3.494085 0.000000 14 C 3.491757 2.207848 1.508935 0.000000 15 H 4.149465 2.597955 2.146525 1.103606 0.000000 16 H 4.100320 2.512035 2.140126 1.107560 1.741499 17 H 2.409437 4.393769 1.089583 2.221941 2.516610 18 O 5.664858 2.855321 4.827132 4.094566 4.144492 19 O 4.706231 4.381900 4.615687 4.595107 4.665587 20 C 5.727205 4.111005 5.374436 4.996893 5.085436 21 H 3.972946 4.302436 3.482851 3.624697 3.364457 22 H 5.424145 2.430758 3.976280 2.980349 2.523534 23 H 6.679815 4.916649 6.281550 5.849249 5.779522 24 H 5.894577 4.456008 5.780982 5.481085 5.757254 16 17 18 19 20 16 H 0.000000 17 H 2.578819 0.000000 18 O 4.930665 5.765319 0.000000 19 O 5.654411 5.423347 2.295367 0.000000 20 C 5.947206 6.290194 1.423207 1.426981 0.000000 21 H 4.721967 3.976730 3.305528 2.109519 3.221671 22 H 3.785025 4.664613 2.117096 3.279728 3.188213 23 H 6.805796 7.133810 2.073885 2.074199 1.103578 24 H 6.366283 6.765744 2.069317 2.064063 1.092326 21 22 23 24 21 H 0.000000 22 H 2.785982 0.000000 23 H 3.696545 3.604963 0.000000 24 H 4.049521 4.060736 1.810275 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931712 -0.137654 1.532761 2 6 0 -0.844028 1.101694 0.687949 3 6 0 -2.160195 -1.181407 -0.425246 4 6 0 -1.192329 -1.413502 0.707350 5 1 0 -0.020017 -0.249376 2.132554 6 1 0 -1.757884 -0.017862 2.258673 7 1 0 -0.244633 -1.794626 0.302271 8 1 0 -1.575665 -2.206953 1.363734 9 6 0 1.168432 1.015468 -0.478305 10 6 0 1.256789 -0.067656 -1.299647 11 1 0 -2.602506 -2.065341 -0.884404 12 1 0 -0.501287 1.998082 1.205360 13 6 0 -2.485335 0.028753 -0.890809 14 6 0 -1.919513 1.315920 -0.343150 15 1 0 -1.541584 1.935710 -1.174400 16 1 0 -2.746900 1.916739 0.082450 17 1 0 -3.198106 0.118465 -1.710015 18 8 0 2.033676 0.828761 0.605766 19 8 0 1.992868 -1.069987 -0.683342 20 6 0 2.736013 -0.374953 0.317126 21 1 0 0.722750 -0.332616 -2.197659 22 1 0 0.943758 2.036730 -0.748850 23 1 0 3.740458 -0.134901 -0.071913 24 1 0 2.800532 -0.994228 1.214630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9088354 0.7937536 0.7530967 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 636.2696716679 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 191 RedAO= T EigKep= 2.17D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002432 -0.000495 0.000267 Ang= -0.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7852 S= 0.5174 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=339896865. 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(UB3LYP) = -501.083009392 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7852 S= 0.5174 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7852, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089810 0.000035542 0.000049955 2 6 -0.000058642 0.000081643 0.000025884 3 6 -0.000000389 0.000020188 -0.000001575 4 6 0.000016666 -0.000003212 0.000001263 5 1 0.000142084 -0.000124365 -0.000106745 6 1 -0.000000479 0.000004366 -0.000008735 7 1 0.000016018 -0.000005692 -0.000007746 8 1 -0.000011877 0.000000488 0.000004323 9 6 0.000112169 -0.000059560 -0.000143741 10 6 0.000201861 0.000023667 0.000008346 11 1 0.000000933 -0.000001414 -0.000000381 12 1 -0.000002511 -0.000038488 0.000003799 13 6 0.000008769 0.000003425 -0.000000036 14 6 0.000017039 -0.000007310 0.000005331 15 1 0.000000115 0.000001788 0.000007163 16 1 -0.000008341 0.000002511 0.000004354 17 1 -0.000000389 0.000001157 0.000001221 18 8 -0.000041088 -0.000009200 0.000102217 19 8 -0.000175843 -0.000199926 -0.000037743 20 6 0.000013511 0.000294413 0.000061339 21 1 -0.000026038 -0.000022151 -0.000033327 22 1 -0.000016576 -0.000009045 0.000018138 23 1 0.000038739 0.000031299 -0.000044080 24 1 -0.000135922 -0.000020122 0.000090774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294413 RMS 0.000070800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167737 RMS 0.000035311 Search for a saddle point. Step number 16 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03622 0.00005 0.00114 0.00272 0.00307 Eigenvalues --- 0.00540 0.00646 0.00816 0.00991 0.01077 Eigenvalues --- 0.01615 0.01741 0.01804 0.01927 0.02809 Eigenvalues --- 0.03136 0.03565 0.03908 0.04140 0.04221 Eigenvalues --- 0.04464 0.04584 0.04846 0.04866 0.05410 Eigenvalues --- 0.06232 0.06588 0.06730 0.08027 0.08365 Eigenvalues --- 0.08755 0.09304 0.09731 0.10228 0.10660 Eigenvalues --- 0.11592 0.12494 0.14197 0.14621 0.18312 Eigenvalues --- 0.19343 0.19568 0.22187 0.23993 0.25960 Eigenvalues --- 0.26978 0.27642 0.28598 0.28865 0.29530 Eigenvalues --- 0.29913 0.30355 0.30788 0.31199 0.31368 Eigenvalues --- 0.31673 0.32257 0.33326 0.33549 0.35431 Eigenvalues --- 0.35580 0.35648 0.36625 0.38786 0.41648 Eigenvalues --- 0.58594 Eigenvectors required to have negative eigenvalues: R5 D59 D62 D58 D64 1 -0.70723 -0.21303 0.20978 -0.20494 0.20409 R19 A50 R14 D31 D65 1 -0.18912 -0.14373 0.13678 0.13074 -0.12849 RFO step: Lambda0=1.629503184D-08 Lambda=-7.44972210D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03426532 RMS(Int)= 0.00087413 Iteration 2 RMS(Cart)= 0.00087436 RMS(Int)= 0.00031064 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00031064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83923 -0.00007 0.00000 0.00106 0.00056 2.83979 R2 2.91350 0.00000 0.00000 -0.00055 -0.00060 2.91290 R3 2.07304 -0.00013 0.00000 0.00090 0.00094 2.07398 R4 2.09057 -0.00001 0.00000 0.00006 0.00006 2.09062 R5 4.39847 -0.00002 0.00000 -0.00252 -0.00318 4.39529 R6 2.06032 0.00002 0.00000 -0.00012 -0.00004 2.06028 R7 2.84448 0.00001 0.00000 0.00067 0.00064 2.84512 R8 2.84930 -0.00001 0.00000 0.00027 0.00031 2.84960 R9 2.05955 0.00000 0.00000 -0.00008 -0.00008 2.05947 R10 2.52613 0.00001 0.00000 -0.00015 -0.00003 2.52610 R11 2.07653 -0.00001 0.00000 0.00009 0.00009 2.07662 R12 2.07642 0.00000 0.00000 -0.00012 -0.00012 2.07630 R13 5.77925 0.00007 0.00000 0.12917 0.12922 5.90847 R14 2.57417 -0.00002 0.00000 0.00209 0.00216 2.57633 R15 2.64475 0.00017 0.00000 0.00038 0.00060 2.64535 R16 2.04112 0.00000 0.00000 -0.00044 -0.00006 2.04106 R17 2.62278 0.00007 0.00000 -0.00053 -0.00063 2.62215 R18 2.03690 0.00001 0.00000 0.00004 0.00004 2.03694 R19 4.59347 -0.00002 0.00000 -0.05929 -0.05900 4.53447 R20 2.85147 0.00002 0.00000 -0.00013 -0.00004 2.85143 R21 2.05901 0.00000 0.00000 0.00002 0.00002 2.05904 R22 2.08551 -0.00001 0.00000 0.00015 0.00015 2.08566 R23 2.09298 -0.00001 0.00000 -0.00017 -0.00017 2.09281 R24 2.68947 0.00009 0.00000 -0.00310 -0.00283 2.68664 R25 2.69660 -0.00004 0.00000 0.00107 0.00087 2.69748 R26 2.08546 -0.00003 0.00000 0.00045 0.00045 2.08591 R27 2.06420 0.00003 0.00000 -0.00079 -0.00052 2.06368 A1 1.97300 0.00003 0.00000 -0.00228 -0.00234 1.97066 A2 1.92084 -0.00003 0.00000 0.00063 -0.00047 1.92037 A3 1.89993 -0.00001 0.00000 0.00006 0.00050 1.90043 A4 1.92722 0.00002 0.00000 0.00105 0.00191 1.92913 A5 1.89090 -0.00001 0.00000 -0.00029 -0.00050 1.89040 A6 1.84721 0.00000 0.00000 0.00102 0.00111 1.84833 A7 1.87721 0.00001 0.00000 0.00032 -0.00020 1.87701 A8 2.01495 0.00000 0.00000 0.00080 0.00064 2.01559 A9 2.04977 -0.00001 0.00000 0.00011 0.00037 2.05015 A10 1.56724 -0.00001 0.00000 -0.00002 0.00004 1.56728 A11 1.85439 0.00001 0.00000 -0.00030 -0.00014 1.85425 A12 2.01826 0.00000 0.00000 -0.00093 -0.00086 2.01741 A13 2.03995 0.00001 0.00000 0.00070 0.00074 2.04069 A14 2.16168 -0.00001 0.00000 -0.00089 -0.00096 2.16072 A15 2.08150 0.00001 0.00000 0.00017 0.00021 2.08171 A16 1.96414 0.00000 0.00000 -0.00187 -0.00195 1.96219 A17 1.91622 0.00000 0.00000 0.00055 0.00069 1.91690 A18 1.91424 0.00000 0.00000 0.00061 0.00051 1.91475 A19 1.90720 -0.00001 0.00000 -0.00089 -0.00105 1.90615 A20 1.91339 0.00000 0.00000 0.00052 0.00072 1.91412 A21 1.84485 0.00000 0.00000 0.00128 0.00127 1.84612 A22 2.24872 0.00009 0.00000 -0.04706 -0.04725 2.20147 A23 1.96888 0.00003 0.00000 0.00631 0.00651 1.97540 A24 1.72274 -0.00003 0.00000 0.00838 0.00786 1.73061 A25 1.48131 0.00001 0.00000 -0.00690 -0.00692 1.47439 A26 1.89744 -0.00001 0.00000 -0.00100 -0.00108 1.89636 A27 2.23226 -0.00001 0.00000 -0.00174 -0.00187 2.23039 A28 2.03617 0.00001 0.00000 -0.00077 -0.00044 2.03573 A29 1.91866 -0.00005 0.00000 -0.00182 -0.00183 1.91682 A30 2.29917 0.00003 0.00000 -0.00130 -0.00136 2.29782 A31 2.04338 0.00003 0.00000 -0.00078 -0.00093 2.04245 A32 1.38821 0.00000 0.00000 0.01904 0.01869 1.40689 A33 2.15871 0.00000 0.00000 0.00020 0.00018 2.15889 A34 2.08921 0.00000 0.00000 0.00025 0.00026 2.08947 A35 2.03526 0.00000 0.00000 -0.00045 -0.00044 2.03483 A36 1.97702 0.00000 0.00000 0.00062 0.00044 1.97746 A37 1.92966 -0.00001 0.00000 0.00001 0.00016 1.92982 A38 1.92595 0.00000 0.00000 -0.00050 -0.00056 1.92539 A39 1.91145 0.00001 0.00000 -0.00023 -0.00021 1.91124 A40 1.89873 0.00000 0.00000 -0.00017 -0.00008 1.89865 A41 1.81378 0.00000 0.00000 0.00023 0.00021 1.81399 A42 1.83468 0.00004 0.00000 -0.00256 -0.00272 1.83196 A43 1.80881 0.00015 0.00000 -0.00487 -0.00484 1.80397 A44 1.87249 -0.00009 0.00000 -0.00117 -0.00126 1.87123 A45 1.91419 0.00001 0.00000 -0.00009 -0.00002 1.91417 A46 1.91985 -0.00002 0.00000 0.00140 0.00145 1.92130 A47 1.91006 -0.00006 0.00000 0.00016 0.00017 1.91022 A48 1.90783 0.00016 0.00000 -0.00190 -0.00226 1.90557 A49 1.93822 0.00000 0.00000 0.00150 0.00180 1.94001 A50 1.47792 0.00000 0.00000 0.02681 0.02650 1.50442 A51 1.62488 -0.00006 0.00000 -0.02068 -0.02163 1.60326 D1 -1.25697 -0.00002 0.00000 0.00262 0.00267 -1.25431 D2 -2.97472 -0.00001 0.00000 0.00217 0.00248 -2.97224 D3 0.83165 0.00000 0.00000 0.00255 0.00258 0.83423 D4 0.90695 0.00000 0.00000 0.00282 0.00311 0.91006 D5 -0.81079 0.00000 0.00000 0.00236 0.00292 -0.80787 D6 2.99558 0.00002 0.00000 0.00274 0.00302 2.99859 D7 2.92413 -0.00002 0.00000 0.00443 0.00447 2.92860 D8 1.20638 -0.00001 0.00000 0.00398 0.00428 1.21066 D9 -1.27044 0.00000 0.00000 0.00435 0.00438 -1.26606 D10 -0.67806 0.00000 0.00000 -0.01340 -0.01356 -0.69162 D11 1.45033 -0.00001 0.00000 -0.01542 -0.01574 1.43460 D12 -2.81297 -0.00001 0.00000 -0.01321 -0.01352 -2.82648 D13 -2.83849 0.00000 0.00000 -0.01335 -0.01268 -2.85117 D14 -0.71010 0.00000 0.00000 -0.01537 -0.01486 -0.72495 D15 1.30979 0.00000 0.00000 -0.01317 -0.01264 1.29716 D16 1.42916 -0.00001 0.00000 -0.01498 -0.01477 1.41439 D17 -2.72563 -0.00001 0.00000 -0.01700 -0.01694 -2.74258 D18 -0.70574 -0.00001 0.00000 -0.01480 -0.01472 -0.72047 D19 -1.24124 -0.00006 0.00000 -0.04120 -0.04030 -1.28154 D20 0.94901 -0.00003 0.00000 -0.04293 -0.04228 0.90672 D21 2.99177 -0.00004 0.00000 -0.04217 -0.04127 2.95049 D22 1.05954 0.00001 0.00000 0.06265 0.06289 1.12244 D23 -0.94089 0.00002 0.00000 0.05706 0.05748 -0.88341 D24 -2.96959 0.00001 0.00000 0.05892 0.05902 -2.91056 D25 3.09662 0.00001 0.00000 0.06354 0.06356 -3.12301 D26 1.09618 0.00002 0.00000 0.05795 0.05814 1.15432 D27 -0.93252 0.00001 0.00000 0.05981 0.05969 -0.87283 D28 -1.14940 0.00001 0.00000 0.06251 0.06265 -1.08675 D29 3.13336 0.00002 0.00000 0.05692 0.05723 -3.09260 D30 1.10466 0.00001 0.00000 0.05877 0.05878 1.16343 D31 2.27943 0.00000 0.00000 -0.01341 -0.01457 2.26486 D32 0.36982 0.00000 0.00000 -0.01388 -0.01447 0.35535 D33 -1.51476 -0.00001 0.00000 -0.01339 -0.01420 -1.52896 D34 -0.52961 0.00000 0.00000 0.00930 0.00949 -0.52012 D35 -2.68252 -0.00001 0.00000 0.00915 0.00931 -2.67321 D36 1.60391 0.00000 0.00000 0.00915 0.00929 1.61320 D37 1.57102 0.00001 0.00000 0.00956 0.00936 1.58038 D38 -0.58190 0.00001 0.00000 0.00940 0.00919 -0.57271 D39 -2.57865 0.00001 0.00000 0.00940 0.00916 -2.56949 D40 -3.00518 0.00001 0.00000 0.00903 0.00903 -2.99616 D41 1.12509 0.00001 0.00000 0.00887 0.00885 1.13394 D42 -0.87167 0.00001 0.00000 0.00888 0.00882 -0.86284 D43 -2.86281 0.00000 0.00000 0.01258 0.01264 -2.85017 D44 1.28688 0.00000 0.00000 0.01378 0.01382 1.30070 D45 -0.72743 0.00000 0.00000 0.01245 0.01248 -0.71495 D46 0.28953 -0.00001 0.00000 0.01324 0.01347 0.30301 D47 -1.84396 -0.00001 0.00000 0.01443 0.01465 -1.82931 D48 2.42491 -0.00001 0.00000 0.01311 0.01331 2.43823 D49 0.00393 -0.00001 0.00000 -0.00058 -0.00064 0.00329 D50 -3.13552 0.00000 0.00000 -0.00085 -0.00103 -3.13655 D51 -3.12667 -0.00001 0.00000 0.00009 0.00021 -3.12646 D52 0.01706 0.00000 0.00000 -0.00019 -0.00018 0.01688 D53 0.70968 0.00000 0.00000 0.07650 0.07600 0.78567 D54 -1.72215 -0.00002 0.00000 -0.00670 -0.00619 -1.72833 D55 1.18341 0.00004 0.00000 -0.02743 -0.02716 1.15625 D56 0.16999 -0.00004 0.00000 0.00588 0.00588 0.17587 D57 3.07554 0.00001 0.00000 -0.01486 -0.01509 3.06046 D58 2.78428 -0.00005 0.00000 -0.00158 -0.00114 2.78314 D59 -0.59335 0.00001 0.00000 -0.02231 -0.02211 -0.61546 D60 2.14729 0.00000 0.00000 0.02072 0.02062 2.16790 D61 0.09179 -0.00002 0.00000 0.01018 0.01007 0.10185 D62 -2.58939 -0.00001 0.00000 0.01701 0.01667 -2.57272 D63 0.37018 0.00000 0.00000 -0.01320 -0.01381 0.35637 D64 2.37816 0.00004 0.00000 -0.01114 -0.01151 2.36665 D65 -1.32594 0.00003 0.00000 -0.01918 -0.01921 -1.34515 D66 -0.35507 0.00005 0.00000 -0.01862 -0.01854 -0.37361 D67 2.98380 0.00000 0.00000 -0.00124 -0.00097 2.98283 D68 -0.89829 0.00001 0.00000 0.04856 0.04890 -0.84939 D69 0.10273 0.00000 0.00000 -0.01092 -0.01116 0.09157 D70 2.26563 0.00001 0.00000 -0.01065 -0.01079 2.25484 D71 -2.04587 0.00001 0.00000 -0.01058 -0.01069 -2.05656 D72 -3.04094 0.00000 0.00000 -0.01066 -0.01079 -3.05173 D73 -0.87804 0.00000 0.00000 -0.01038 -0.01041 -0.88846 D74 1.09364 0.00000 0.00000 -0.01031 -0.01032 1.08333 D75 -0.31100 0.00007 0.00000 -0.02212 -0.02198 -0.33298 D76 1.76205 -0.00004 0.00000 -0.02266 -0.02252 1.73954 D77 -2.38453 -0.00006 0.00000 -0.01993 -0.01933 -2.40386 D78 0.40588 -0.00007 0.00000 0.02527 0.02516 0.43105 D79 -1.66984 0.00000 0.00000 0.02596 0.02582 -1.64402 D80 2.48714 -0.00006 0.00000 0.02521 0.02492 2.51207 D81 0.66135 0.00002 0.00000 -0.03900 -0.03940 0.62195 D82 -1.39036 0.00005 0.00000 -0.03727 -0.03737 -1.42773 D83 2.78369 0.00002 0.00000 -0.03718 -0.03724 2.74645 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.164736 0.001800 NO RMS Displacement 0.034296 0.001200 NO Predicted change in Energy=-3.791951D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.886022 0.188786 1.586895 2 6 0 0.782528 -1.080426 0.788988 3 6 0 2.195892 1.119009 -0.373282 4 6 0 1.197572 1.421606 0.715614 5 1 0 -0.034913 0.347068 2.162518 6 1 0 1.694780 0.077464 2.333516 7 1 0 0.271449 1.801105 0.261901 8 1 0 1.575924 2.236358 1.348261 9 6 0 -1.198327 -0.985058 -0.426278 10 6 0 -1.213937 0.018217 -1.349253 11 1 0 2.680487 1.971286 -0.849208 12 1 0 0.403148 -1.946328 1.332071 13 6 0 2.498299 -0.117173 -0.782319 14 6 0 1.874605 -1.365146 -0.207527 15 1 0 1.495585 -1.999050 -1.027667 16 1 0 2.669826 -1.979144 0.258430 17 1 0 3.234561 -0.259592 -1.572796 18 8 0 -2.079585 -0.654059 0.609786 19 8 0 -1.908352 1.109333 -0.846620 20 6 0 -2.721448 0.539003 0.178656 21 1 0 -0.637137 0.175636 -2.246130 22 1 0 -1.023146 -2.037335 -0.595409 23 1 0 -3.716667 0.297571 -0.233237 24 1 0 -2.799021 1.244140 1.008924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502752 0.000000 3 C 2.534436 2.861116 0.000000 4 C 1.541441 2.537284 1.507946 0.000000 5 H 1.097505 2.143019 3.464486 2.183388 0.000000 6 H 1.106311 2.135059 2.943244 2.161375 1.758910 7 H 2.175519 2.973591 2.138268 1.098899 2.412556 8 H 2.173813 3.455910 2.143953 1.098732 2.612897 9 C 3.126546 2.325888 3.993824 3.582776 3.135276 10 C 3.613847 3.124894 3.713650 3.471102 3.718975 11 H 3.511696 3.949542 1.089823 2.224826 4.368292 12 H 2.203818 1.090254 3.939346 3.514841 2.478145 13 C 2.882052 2.518082 1.336753 2.510684 3.912129 14 C 2.571371 1.505570 2.510324 3.012731 3.492141 15 H 3.463254 2.156979 3.262046 3.850809 4.245465 16 H 3.105913 2.156637 3.197222 3.733852 4.043813 17 H 3.962363 3.502037 2.101954 3.494649 5.001006 18 O 3.234186 2.899240 4.731797 3.880637 2.755706 19 O 3.818105 3.835503 4.131460 3.490681 3.625704 20 C 3.888397 3.908056 4.982096 4.052904 3.345148 21 H 4.124593 3.578419 3.524708 3.700071 4.452891 22 H 3.655542 2.468338 4.513763 4.314469 3.777319 23 H 4.950704 4.815244 5.970991 5.129671 4.392881 24 H 3.876515 4.275449 5.184140 4.011270 3.126629 6 7 8 9 10 6 H 0.000000 7 H 3.047687 0.000000 8 H 2.376064 1.752505 0.000000 9 C 4.137086 3.224366 4.606840 0.000000 10 C 4.693286 2.825045 4.469905 1.363336 0.000000 11 H 3.832482 2.658380 2.473700 4.895307 4.385323 12 H 2.601334 3.899469 4.344022 2.565259 3.696471 13 C 3.223656 3.119142 3.305942 3.813795 3.757718 14 C 2.927518 3.579891 3.934529 3.104067 3.571600 15 H 3.955899 4.195554 4.856971 2.940580 3.393273 16 H 3.079989 4.476886 4.489411 4.052116 4.653785 17 H 4.212340 4.048779 4.184903 4.635871 4.462767 18 O 4.213336 3.417049 4.718326 1.399859 2.244802 19 O 4.915340 2.541436 4.269409 2.251065 1.387582 20 C 4.935535 3.249195 4.766172 2.237991 2.208690 21 H 5.140100 3.123764 4.697218 2.230248 1.077900 22 H 4.520851 4.140602 5.366327 1.080084 2.197721 23 H 5.993365 4.290787 5.854190 2.832744 2.754485 24 H 4.828035 3.208745 4.498865 3.096990 3.094572 11 12 13 14 15 11 H 0.000000 12 H 5.029110 0.000000 13 C 2.097457 3.493725 0.000000 14 C 3.491845 2.207560 1.508913 0.000000 15 H 4.147217 2.600877 2.146414 1.103685 0.000000 16 H 4.102789 2.508309 2.139981 1.107468 1.741632 17 H 2.409853 4.393203 1.089595 2.221641 2.519309 18 O 5.628444 2.890608 4.814897 4.099911 4.155971 19 O 4.669090 4.407583 4.574606 4.565331 4.613200 20 C 5.682327 4.155759 5.347879 4.989853 5.067573 21 H 4.022732 4.288175 3.472670 3.583122 3.280612 22 H 5.463548 2.399537 4.015288 2.999876 2.555841 23 H 6.641108 4.945518 6.252945 5.833320 5.750928 24 H 5.831501 4.531820 5.755287 5.489163 5.754097 16 17 18 19 20 16 H 0.000000 17 H 2.574719 0.000000 18 O 4.943299 5.758421 0.000000 19 O 5.632010 5.371297 2.293467 0.000000 20 C 5.950905 6.259344 1.421710 1.427443 0.000000 21 H 4.674602 3.953839 3.305346 2.108651 3.218071 22 H 3.790841 4.716326 2.117075 3.278447 3.181340 23 H 6.797976 7.101016 2.072758 2.074898 1.103814 24 H 6.392268 6.732800 2.068830 2.062646 1.092053 21 22 23 24 21 H 0.000000 22 H 2.787674 0.000000 23 H 3.681049 3.583017 0.000000 24 H 4.051028 4.061489 1.811361 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952186 -0.124774 1.540524 2 6 0 -0.859810 1.108541 0.686905 3 6 0 -2.138165 -1.196339 -0.426344 4 6 0 -1.179046 -1.408390 0.717783 5 1 0 -0.052692 -0.219937 2.162113 6 1 0 -1.797026 -0.009905 2.245488 7 1 0 -0.220277 -1.772598 0.323204 8 1 0 -1.555118 -2.206534 1.372572 9 6 0 1.175515 1.033024 -0.436262 10 6 0 1.269151 -0.011213 -1.307748 11 1 0 -2.569408 -2.088230 -0.880518 12 1 0 -0.537105 2.013109 1.202920 13 6 0 -2.467169 0.006558 -0.907700 14 6 0 -1.916000 1.303459 -0.368184 15 1 0 -1.524247 1.912294 -1.201232 16 1 0 -2.753240 1.907385 0.032800 17 1 0 -3.172118 0.082942 -1.735003 18 8 0 2.021170 0.785595 0.651511 19 8 0 1.980002 -1.049698 -0.723261 20 6 0 2.725008 -0.400629 0.306918 21 1 0 0.739154 -0.232927 -2.219788 22 1 0 0.969559 2.068585 -0.663805 23 1 0 3.728099 -0.140413 -0.073216 24 1 0 2.791247 -1.062370 1.173111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8970797 0.7955955 0.7587796 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 636.5204302111 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 191 RedAO= T EigKep= 2.16D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003907 0.002263 -0.000988 Ang= -0.53 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7853 S= 0.5175 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=339896865. 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(UB3LYP) = -501.082968770 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7857 S= 0.5177 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7857, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000390578 -0.000132297 0.000148336 2 6 -0.000306682 0.000380747 -0.000019022 3 6 -0.000044768 0.000046496 -0.000031551 4 6 0.000036384 -0.000014170 0.000040310 5 1 0.000452506 -0.000044912 -0.000435661 6 1 -0.000042531 -0.000036510 -0.000023806 7 1 -0.000011486 -0.000016733 -0.000038382 8 1 -0.000015126 -0.000011615 0.000009503 9 6 0.000232446 -0.000686317 -0.000419345 10 6 0.001284640 0.000262431 0.000431645 11 1 -0.000018045 -0.000007421 -0.000026976 12 1 0.000136551 -0.000045920 0.000173678 13 6 -0.000001476 -0.000011945 -0.000002535 14 6 -0.000002746 -0.000001649 0.000064222 15 1 -0.000022969 -0.000005457 0.000052983 16 1 -0.000024119 0.000002957 0.000004056 17 1 -0.000006521 0.000011536 -0.000000407 18 8 0.000165965 -0.000449483 0.000163646 19 8 -0.001092302 -0.000337078 0.000030869 20 6 0.000058197 0.001335209 0.000061102 21 1 -0.000114575 -0.000157862 -0.000198893 22 1 -0.000166054 -0.000040440 -0.000132722 23 1 0.000119053 0.000128374 -0.000086159 24 1 -0.000225760 -0.000167942 0.000235109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001335209 RMS 0.000315352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000684243 RMS 0.000136085 Search for a saddle point. Step number 17 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03619 0.00055 0.00118 0.00271 0.00300 Eigenvalues --- 0.00549 0.00650 0.00820 0.00992 0.01078 Eigenvalues --- 0.01620 0.01741 0.01808 0.01932 0.02809 Eigenvalues --- 0.03157 0.03565 0.03910 0.04140 0.04224 Eigenvalues --- 0.04467 0.04585 0.04846 0.04864 0.05410 Eigenvalues --- 0.06227 0.06589 0.06730 0.08025 0.08365 Eigenvalues --- 0.08754 0.09305 0.09726 0.10208 0.10659 Eigenvalues --- 0.11592 0.12495 0.14191 0.14608 0.18314 Eigenvalues --- 0.19333 0.19556 0.22142 0.23964 0.25961 Eigenvalues --- 0.26979 0.27640 0.28593 0.28863 0.29530 Eigenvalues --- 0.29913 0.30356 0.30709 0.31194 0.31374 Eigenvalues --- 0.31671 0.32232 0.33326 0.33539 0.35431 Eigenvalues --- 0.35580 0.35629 0.36617 0.38771 0.41649 Eigenvalues --- 0.58593 Eigenvectors required to have negative eigenvalues: R5 D59 D62 D58 D64 1 -0.70625 -0.21488 0.21061 -0.20466 0.20256 R19 A50 R14 D65 D31 1 -0.19328 -0.14209 0.13702 -0.13097 0.12992 RFO step: Lambda0=1.038433470D-06 Lambda=-8.48247290D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02074135 RMS(Int)= 0.00032421 Iteration 2 RMS(Cart)= 0.00033352 RMS(Int)= 0.00011033 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83979 -0.00027 0.00000 -0.00102 -0.00119 2.83860 R2 2.91290 -0.00001 0.00000 0.00041 0.00039 2.91329 R3 2.07398 -0.00052 0.00000 -0.00219 -0.00216 2.07182 R4 2.09062 -0.00004 0.00000 -0.00009 -0.00009 2.09054 R5 4.39529 -0.00034 0.00000 0.00387 0.00363 4.39892 R6 2.06028 0.00006 0.00000 0.00021 0.00025 2.06053 R7 2.84512 -0.00011 0.00000 -0.00048 -0.00050 2.84462 R8 2.84960 -0.00002 0.00000 -0.00021 -0.00019 2.84941 R9 2.05947 0.00000 0.00000 0.00005 0.00005 2.05951 R10 2.52610 -0.00001 0.00000 0.00006 0.00010 2.52620 R11 2.07662 0.00002 0.00000 -0.00006 -0.00006 2.07655 R12 2.07630 -0.00001 0.00000 0.00006 0.00006 2.07636 R13 5.90847 0.00001 0.00000 -0.07527 -0.07523 5.83324 R14 2.57633 0.00002 0.00000 -0.00225 -0.00220 2.57414 R15 2.64535 0.00028 0.00000 0.00025 0.00033 2.64568 R16 2.04106 -0.00001 0.00000 -0.00011 0.00002 2.04108 R17 2.62215 0.00062 0.00000 0.00094 0.00090 2.62305 R18 2.03694 0.00008 0.00000 -0.00007 -0.00007 2.03687 R19 4.53447 0.00010 0.00000 0.04335 0.04344 4.57791 R20 2.85143 0.00001 0.00000 0.00012 0.00015 2.85158 R21 2.05904 -0.00001 0.00000 -0.00002 -0.00002 2.05902 R22 2.08566 -0.00003 0.00000 -0.00016 -0.00016 2.08551 R23 2.09281 -0.00002 0.00000 0.00010 0.00010 2.09291 R24 2.68664 0.00068 0.00000 0.00409 0.00416 2.69080 R25 2.69748 -0.00032 0.00000 -0.00166 -0.00176 2.69571 R26 2.08591 -0.00010 0.00000 -0.00050 -0.00050 2.08541 R27 2.06368 -0.00001 0.00000 0.00072 0.00081 2.06449 A1 1.97066 0.00002 0.00000 0.00160 0.00158 1.97224 A2 1.92037 0.00008 0.00000 -0.00044 -0.00081 1.91956 A3 1.90043 -0.00008 0.00000 -0.00033 -0.00018 1.90024 A4 1.92913 -0.00008 0.00000 -0.00071 -0.00042 1.92871 A5 1.89040 0.00007 0.00000 0.00019 0.00012 1.89052 A6 1.84833 -0.00001 0.00000 -0.00043 -0.00040 1.84792 A7 1.87701 0.00000 0.00000 0.00041 0.00024 1.87724 A8 2.01559 -0.00001 0.00000 -0.00025 -0.00031 2.01528 A9 2.05015 0.00004 0.00000 -0.00091 -0.00083 2.04932 A10 1.56728 0.00007 0.00000 0.00309 0.00311 1.57038 A11 1.85425 -0.00006 0.00000 -0.00131 -0.00126 1.85300 A12 2.01741 -0.00003 0.00000 -0.00005 -0.00001 2.01739 A13 2.04069 0.00004 0.00000 -0.00039 -0.00037 2.04032 A14 2.16072 -0.00005 0.00000 0.00050 0.00048 2.16120 A15 2.08171 0.00001 0.00000 -0.00011 -0.00010 2.08161 A16 1.96219 0.00002 0.00000 0.00118 0.00114 1.96334 A17 1.91690 -0.00003 0.00000 -0.00013 -0.00008 1.91682 A18 1.91475 0.00001 0.00000 -0.00030 -0.00033 1.91442 A19 1.90615 -0.00001 0.00000 0.00022 0.00016 1.90632 A20 1.91412 0.00000 0.00000 -0.00024 -0.00016 1.91395 A21 1.84612 0.00001 0.00000 -0.00086 -0.00086 1.84526 A22 2.20147 0.00021 0.00000 0.02632 0.02626 2.22773 A23 1.97540 -0.00015 0.00000 -0.00690 -0.00680 1.96859 A24 1.73061 -0.00008 0.00000 -0.00288 -0.00307 1.72753 A25 1.47439 0.00014 0.00000 0.00425 0.00425 1.47864 A26 1.89636 -0.00006 0.00000 0.00069 0.00066 1.89702 A27 2.23039 0.00007 0.00000 0.00224 0.00219 2.23258 A28 2.03573 0.00003 0.00000 -0.00023 -0.00012 2.03561 A29 1.91682 -0.00009 0.00000 0.00264 0.00253 1.91935 A30 2.29782 0.00003 0.00000 0.00259 0.00247 2.30028 A31 2.04245 0.00012 0.00000 0.00119 0.00102 2.04347 A32 1.40689 -0.00007 0.00000 -0.01391 -0.01402 1.39287 A33 2.15889 -0.00002 0.00000 -0.00016 -0.00018 2.15871 A34 2.08947 0.00000 0.00000 -0.00026 -0.00025 2.08922 A35 2.03483 0.00002 0.00000 0.00042 0.00043 2.03525 A36 1.97746 0.00001 0.00000 -0.00038 -0.00045 1.97701 A37 1.92982 -0.00004 0.00000 -0.00022 -0.00016 1.92966 A38 1.92539 -0.00001 0.00000 0.00032 0.00030 1.92569 A39 1.91124 0.00001 0.00000 0.00037 0.00038 1.91162 A40 1.89865 0.00003 0.00000 0.00006 0.00009 1.89874 A41 1.81399 0.00000 0.00000 -0.00012 -0.00013 1.81387 A42 1.83196 0.00019 0.00000 0.00319 0.00306 1.83502 A43 1.80397 0.00037 0.00000 0.00626 0.00619 1.81016 A44 1.87123 -0.00025 0.00000 0.00089 0.00079 1.87202 A45 1.91417 -0.00002 0.00000 -0.00010 -0.00005 1.91412 A46 1.92130 0.00006 0.00000 -0.00123 -0.00120 1.92010 A47 1.91022 -0.00012 0.00000 -0.00136 -0.00134 1.90888 A48 1.90557 0.00034 0.00000 0.00481 0.00471 1.91028 A49 1.94001 -0.00002 0.00000 -0.00286 -0.00275 1.93726 A50 1.50442 -0.00013 0.00000 -0.01572 -0.01583 1.48859 A51 1.60326 -0.00017 0.00000 0.01589 0.01557 1.61882 D1 -1.25431 0.00006 0.00000 0.00213 0.00215 -1.25216 D2 -2.97224 -0.00001 0.00000 -0.00161 -0.00151 -2.97374 D3 0.83423 0.00001 0.00000 0.00014 0.00015 0.83437 D4 0.91006 0.00003 0.00000 0.00204 0.00214 0.91220 D5 -0.80787 -0.00004 0.00000 -0.00171 -0.00152 -0.80939 D6 2.99859 -0.00003 0.00000 0.00004 0.00014 2.99873 D7 2.92860 0.00002 0.00000 0.00109 0.00110 2.92970 D8 1.21066 -0.00006 0.00000 -0.00265 -0.00255 1.20811 D9 -1.26606 -0.00004 0.00000 -0.00090 -0.00090 -1.26695 D10 -0.69162 0.00003 0.00000 0.00852 0.00847 -0.68315 D11 1.43460 0.00001 0.00000 0.00950 0.00940 1.44399 D12 -2.82648 0.00001 0.00000 0.00822 0.00812 -2.81836 D13 -2.85117 -0.00002 0.00000 0.00845 0.00868 -2.84248 D14 -0.72495 -0.00005 0.00000 0.00944 0.00962 -0.71534 D15 1.29716 -0.00004 0.00000 0.00816 0.00834 1.30550 D16 1.41439 -0.00001 0.00000 0.00925 0.00932 1.42372 D17 -2.74258 -0.00003 0.00000 0.01024 0.01026 -2.73232 D18 -0.72047 -0.00003 0.00000 0.00896 0.00898 -0.71149 D19 -1.28154 -0.00016 0.00000 0.01958 0.01988 -1.26166 D20 0.90672 -0.00014 0.00000 0.02082 0.02103 0.92775 D21 2.95049 -0.00010 0.00000 0.02044 0.02073 2.97122 D22 1.12244 -0.00012 0.00000 -0.04026 -0.04017 1.08227 D23 -0.88341 0.00004 0.00000 -0.03688 -0.03673 -0.92014 D24 -2.91056 -0.00001 0.00000 -0.03729 -0.03726 -2.94782 D25 -3.12301 -0.00011 0.00000 -0.03937 -0.03936 3.12081 D26 1.15432 0.00005 0.00000 -0.03599 -0.03593 1.11840 D27 -0.87283 0.00000 0.00000 -0.03640 -0.03645 -0.90928 D28 -1.08675 -0.00013 0.00000 -0.03861 -0.03855 -1.12530 D29 -3.09260 0.00004 0.00000 -0.03522 -0.03511 -3.12771 D30 1.16343 -0.00002 0.00000 -0.03563 -0.03564 1.12780 D31 2.26486 0.00004 0.00000 0.01074 0.01034 2.27519 D32 0.35535 0.00000 0.00000 0.00877 0.00856 0.36391 D33 -1.52896 0.00004 0.00000 0.00869 0.00840 -1.52056 D34 -0.52012 -0.00004 0.00000 -0.00855 -0.00848 -0.52860 D35 -2.67321 -0.00002 0.00000 -0.00858 -0.00853 -2.68173 D36 1.61320 0.00000 0.00000 -0.00850 -0.00846 1.60474 D37 1.58038 -0.00007 0.00000 -0.00961 -0.00967 1.57071 D38 -0.57271 -0.00005 0.00000 -0.00965 -0.00972 -0.58243 D39 -2.56949 -0.00002 0.00000 -0.00957 -0.00965 -2.57914 D40 -2.99616 -0.00003 0.00000 -0.00672 -0.00671 -3.00287 D41 1.13394 -0.00001 0.00000 -0.00675 -0.00676 1.12718 D42 -0.86284 0.00001 0.00000 -0.00667 -0.00669 -0.86953 D43 -2.85017 -0.00004 0.00000 -0.00925 -0.00923 -2.85940 D44 1.30070 -0.00001 0.00000 -0.01003 -0.01002 1.29068 D45 -0.71495 -0.00002 0.00000 -0.00899 -0.00898 -0.72393 D46 0.30301 -0.00005 0.00000 -0.00953 -0.00946 0.29355 D47 -1.82931 -0.00002 0.00000 -0.01032 -0.01024 -1.83955 D48 2.43823 -0.00003 0.00000 -0.00928 -0.00921 2.42902 D49 0.00329 0.00001 0.00000 0.00037 0.00035 0.00364 D50 -3.13655 0.00000 0.00000 0.00066 0.00060 -3.13595 D51 -3.12646 0.00000 0.00000 0.00008 0.00012 -3.12634 D52 0.01688 -0.00001 0.00000 0.00037 0.00037 0.01726 D53 0.78567 -0.00015 0.00000 -0.04282 -0.04297 0.74270 D54 -1.72833 -0.00012 0.00000 -0.00538 -0.00520 -1.73354 D55 1.15625 0.00023 0.00000 0.02591 0.02603 1.18228 D56 0.17587 -0.00032 0.00000 -0.01193 -0.01193 0.16395 D57 3.06046 0.00003 0.00000 0.01936 0.01931 3.07977 D58 2.78314 -0.00023 0.00000 -0.00661 -0.00646 2.77669 D59 -0.61546 0.00012 0.00000 0.02469 0.02478 -0.59068 D60 2.16790 -0.00018 0.00000 -0.01489 -0.01492 2.15298 D61 0.10185 0.00004 0.00000 -0.00608 -0.00613 0.09573 D62 -2.57272 -0.00006 0.00000 -0.01155 -0.01167 -2.58439 D63 0.35637 0.00001 0.00000 0.00824 0.00800 0.36437 D64 2.36665 -0.00005 0.00000 0.00336 0.00323 2.36988 D65 -1.34515 0.00002 0.00000 0.00936 0.00934 -1.33581 D66 -0.37361 0.00029 0.00000 0.02359 0.02367 -0.34994 D67 2.98283 0.00001 0.00000 -0.00276 -0.00262 2.98022 D68 -0.84939 0.00007 0.00000 -0.02913 -0.02899 -0.87837 D69 0.09157 0.00002 0.00000 0.00889 0.00881 0.10038 D70 2.25484 -0.00003 0.00000 0.00861 0.00856 2.26340 D71 -2.05656 0.00000 0.00000 0.00869 0.00866 -2.04790 D72 -3.05173 0.00002 0.00000 0.00860 0.00856 -3.04317 D73 -0.88846 -0.00002 0.00000 0.00832 0.00831 -0.88015 D74 1.08333 0.00000 0.00000 0.00841 0.00841 1.09174 D75 -0.33298 0.00018 0.00000 0.02135 0.02140 -0.31158 D76 1.73954 -0.00012 0.00000 0.02018 0.02022 1.75976 D77 -2.40386 -0.00012 0.00000 0.01573 0.01595 -2.38791 D78 0.43105 -0.00035 0.00000 -0.02795 -0.02798 0.40307 D79 -1.64402 -0.00011 0.00000 -0.02760 -0.02763 -1.67165 D80 2.51207 -0.00023 0.00000 -0.02626 -0.02636 2.48571 D81 0.62195 0.00012 0.00000 0.02375 0.02359 0.64554 D82 -1.42773 0.00018 0.00000 0.02053 0.02053 -1.40720 D83 2.74645 0.00012 0.00000 0.02088 0.02087 2.76732 Item Value Threshold Converged? Maximum Force 0.000684 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.102472 0.001800 NO RMS Displacement 0.020765 0.001200 NO Predicted change in Energy=-4.342796D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879521 0.198668 1.579154 2 6 0 0.777249 -1.075816 0.790733 3 6 0 2.200880 1.110126 -0.383492 4 6 0 1.203512 1.424849 0.702692 5 1 0 -0.044828 0.364430 2.144938 6 1 0 1.680880 0.089271 2.333924 7 1 0 0.281421 1.810922 0.246405 8 1 0 1.587578 2.239060 1.332642 9 6 0 -1.192244 -0.980093 -0.446452 10 6 0 -1.204817 0.048198 -1.339748 11 1 0 2.686324 1.957250 -0.867737 12 1 0 0.391012 -1.936087 1.338182 13 6 0 2.501923 -0.130282 -0.780748 14 6 0 1.876766 -1.371949 -0.193806 15 1 0 1.504660 -2.017678 -1.007752 16 1 0 2.669932 -1.978082 0.285876 17 1 0 3.238149 -0.280778 -1.569749 18 8 0 -2.086904 -0.685550 0.589366 19 8 0 -1.924946 1.116382 -0.822920 20 6 0 -2.730259 0.521351 0.193120 21 1 0 -0.631382 0.229862 -2.234153 22 1 0 -1.003620 -2.025718 -0.640605 23 1 0 -3.728418 0.292510 -0.218144 24 1 0 -2.804244 1.202426 1.044107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502124 0.000000 3 C 2.535494 2.860747 0.000000 4 C 1.541647 2.538263 1.507843 0.000000 5 H 1.096362 2.141025 3.462980 2.182410 0.000000 6 H 1.106265 2.134342 2.949049 2.161611 1.757697 7 H 2.175617 2.979161 2.138273 1.098865 2.408984 8 H 2.173779 3.455242 2.143769 1.098764 2.615112 9 C 3.128061 2.327809 3.985759 3.583842 3.136814 10 C 3.589860 3.119446 3.693358 3.444819 3.686273 11 H 3.513463 3.948998 1.089848 2.224507 4.367205 12 H 2.203153 1.090387 3.939441 3.515663 2.476528 13 C 2.882626 2.517556 1.336806 2.510955 3.910284 14 C 2.569965 1.505308 2.510325 3.013148 3.489593 15 H 3.463390 2.156567 3.264595 3.855814 4.244385 16 H 3.101028 2.156667 3.194541 3.728815 4.038984 17 H 3.963405 3.501427 2.101843 3.494696 4.999313 18 O 3.249800 2.897624 4.749316 3.910686 2.773506 19 O 3.804890 3.835552 4.149166 3.494266 3.592833 20 C 3.880171 3.900089 4.999528 4.068234 3.323515 21 H 4.101842 3.583151 3.495929 3.663317 4.420247 22 H 3.663529 2.474376 4.490930 4.310718 3.793592 23 H 4.946937 4.815722 5.987689 5.143351 4.377003 24 H 3.855377 4.252255 5.205558 4.028418 3.086817 6 7 8 9 10 6 H 0.000000 7 H 3.046359 0.000000 8 H 2.373365 1.751931 0.000000 9 C 4.138704 3.231332 4.610372 0.000000 10 C 4.671702 2.798567 4.442861 1.362174 0.000000 11 H 3.840689 2.654484 2.475545 4.883519 4.359846 12 H 2.599488 3.904364 4.343230 2.570125 3.695316 13 C 3.228544 3.123131 3.303971 3.805365 3.752900 14 C 2.926252 3.587420 3.931038 3.104224 3.581363 15 H 3.954376 4.210392 4.858409 2.943626 3.423351 16 H 3.073543 4.479185 4.477889 4.055699 4.664992 17 H 4.219085 4.051650 4.183042 4.623767 4.461062 18 O 4.223746 3.458173 4.754747 1.400032 2.244536 19 O 4.901285 2.548312 4.271379 2.252506 1.388061 20 C 4.922183 3.276591 4.784637 2.242516 2.213714 21 H 5.121879 3.079955 4.656467 2.230343 1.077863 22 H 4.530733 4.142212 5.366222 1.080096 2.197819 23 H 5.984552 4.312793 5.869736 2.846721 2.772407 24 H 4.797821 3.244677 4.521722 3.095755 3.094054 11 12 13 14 15 11 H 0.000000 12 H 5.029175 0.000000 13 C 2.097465 3.493814 0.000000 14 C 3.491868 2.207420 1.508993 0.000000 15 H 4.149216 2.598129 2.146702 1.103602 0.000000 16 H 4.100967 2.510495 2.140159 1.107521 1.741523 17 H 2.409586 4.393437 1.089587 2.221989 2.517468 18 O 5.647234 2.874828 4.821085 4.098193 4.150263 19 O 4.687524 4.399043 4.599251 4.587002 4.649590 20 C 5.703210 4.134307 5.361788 4.995897 5.081663 21 H 3.982228 4.300953 3.472706 3.608272 3.334392 22 H 5.434272 2.422525 3.987624 2.987251 2.535021 23 H 6.658997 4.935432 6.269962 5.847145 5.774561 24 H 5.862700 4.488474 5.767288 5.483767 5.757243 16 17 18 19 20 16 H 0.000000 17 H 2.578188 0.000000 18 O 4.938647 5.760365 0.000000 19 O 5.649605 5.400681 2.295155 0.000000 20 C 5.951288 6.274792 1.423913 1.426509 0.000000 21 H 4.703641 3.959224 3.305870 2.109693 3.222096 22 H 3.788881 4.679821 2.117164 3.279462 3.188094 23 H 6.807973 7.119589 2.074425 2.072928 1.103552 24 H 6.376296 6.748530 2.070222 2.065517 1.092481 21 22 23 24 21 H 0.000000 22 H 2.786681 0.000000 23 H 3.695923 3.602385 0.000000 24 H 4.051444 4.062194 1.809785 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.941864 -0.123482 1.537720 2 6 0 -0.852973 1.108604 0.683064 3 6 0 -2.146365 -1.191854 -0.420975 4 6 0 -1.184438 -1.407652 0.719954 5 1 0 -0.036528 -0.222143 2.148164 6 1 0 -1.777442 -0.003556 2.252737 7 1 0 -0.230752 -1.782538 0.323157 8 1 0 -1.564736 -2.200076 1.379287 9 6 0 1.168584 1.020657 -0.467703 10 6 0 1.255603 -0.054055 -1.300134 11 1 0 -2.580220 -2.082418 -0.875325 12 1 0 -0.521286 2.011953 1.195791 13 6 0 -2.475256 0.012280 -0.899453 14 6 0 -1.920461 1.307528 -0.359457 15 1 0 -1.538333 1.921251 -1.193280 16 1 0 -2.754355 1.908223 0.053325 17 1 0 -3.182894 0.090643 -1.724261 18 8 0 2.029330 0.818268 0.617767 19 8 0 1.991723 -1.063649 -0.695517 20 6 0 2.731898 -0.383001 0.316307 21 1 0 0.726923 -0.306650 -2.204834 22 1 0 0.950515 2.045965 -0.728079 23 1 0 3.737409 -0.138956 -0.067382 24 1 0 2.794915 -1.012794 1.206759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9032474 0.7947834 0.7555958 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 636.3551033156 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 191 RedAO= T EigKep= 2.16D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005210 -0.001276 0.000062 Ang= 0.61 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7856 S= 0.5177 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=339896865. 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(UB3LYP) = -501.083007560 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7852 S= 0.5175 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7852, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099354 -0.000015871 -0.000052040 2 6 0.000048418 -0.000090938 -0.000031610 3 6 0.000004429 -0.000020975 0.000001366 4 6 -0.000011560 -0.000000128 -0.000002572 5 1 -0.000157734 0.000131097 0.000077565 6 1 -0.000002389 -0.000006097 0.000021271 7 1 -0.000013385 0.000006611 0.000007556 8 1 0.000007212 0.000000551 -0.000003836 9 6 -0.000017386 0.000155352 0.000117152 10 6 -0.000339234 -0.000013364 -0.000084538 11 1 0.000001615 0.000000691 0.000002665 12 1 -0.000015509 0.000021557 0.000016003 13 6 0.000002966 0.000004819 0.000007980 14 6 0.000006108 0.000004842 -0.000013435 15 1 0.000004415 0.000003274 -0.000012265 16 1 0.000004751 -0.000003379 -0.000001296 17 1 0.000001924 -0.000001448 0.000000708 18 8 -0.000131555 0.000170373 -0.000030708 19 8 0.000373461 0.000085655 -0.000004989 20 6 0.000011980 -0.000428346 -0.000014550 21 1 0.000009589 0.000025714 0.000030721 22 1 0.000027526 0.000020134 -0.000021866 23 1 -0.000026691 -0.000027949 0.000020150 24 1 0.000111694 -0.000022176 -0.000029433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428346 RMS 0.000093770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258273 RMS 0.000040940 Search for a saddle point. Step number 18 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03621 0.00049 0.00111 0.00280 0.00308 Eigenvalues --- 0.00554 0.00707 0.00821 0.00998 0.01121 Eigenvalues --- 0.01625 0.01742 0.01809 0.01928 0.02811 Eigenvalues --- 0.03191 0.03566 0.03916 0.04140 0.04227 Eigenvalues --- 0.04466 0.04586 0.04846 0.04866 0.05411 Eigenvalues --- 0.06232 0.06612 0.06739 0.08028 0.08365 Eigenvalues --- 0.08762 0.09306 0.09751 0.10237 0.10679 Eigenvalues --- 0.11594 0.12496 0.14202 0.14623 0.18314 Eigenvalues --- 0.19354 0.19627 0.22178 0.24031 0.25960 Eigenvalues --- 0.26981 0.27649 0.28619 0.28869 0.29532 Eigenvalues --- 0.29918 0.30358 0.30830 0.31198 0.31371 Eigenvalues --- 0.31674 0.32254 0.33328 0.33551 0.35431 Eigenvalues --- 0.35580 0.35646 0.36666 0.38791 0.41651 Eigenvalues --- 0.58594 Eigenvectors required to have negative eigenvalues: R5 D59 D62 D58 D64 1 -0.70683 -0.21587 0.21063 -0.20506 0.20315 R19 A50 R14 D65 D31 1 -0.19377 -0.14193 0.13706 -0.13015 0.12979 RFO step: Lambda0=1.257641280D-08 Lambda=-1.12734910D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01412467 RMS(Int)= 0.00015338 Iteration 2 RMS(Cart)= 0.00015013 RMS(Int)= 0.00005409 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83860 0.00007 0.00000 0.00072 0.00062 2.83923 R2 2.91329 -0.00001 0.00000 0.00019 0.00018 2.91347 R3 2.07182 0.00012 0.00000 0.00118 0.00118 2.07301 R4 2.09054 0.00001 0.00000 0.00007 0.00007 2.09061 R5 4.39892 0.00005 0.00000 0.00036 0.00025 4.39917 R6 2.06053 0.00000 0.00000 -0.00016 -0.00015 2.06038 R7 2.84462 0.00003 0.00000 -0.00007 -0.00007 2.84455 R8 2.84941 0.00001 0.00000 -0.00010 -0.00009 2.84932 R9 2.05951 0.00000 0.00000 0.00003 0.00003 2.05955 R10 2.52620 -0.00001 0.00000 -0.00007 -0.00005 2.52615 R11 2.07655 0.00001 0.00000 -0.00006 -0.00006 2.07649 R12 2.07636 0.00000 0.00000 0.00007 0.00007 2.07643 R13 5.83324 -0.00009 0.00000 -0.06328 -0.06328 5.76996 R14 2.57414 -0.00001 0.00000 -0.00019 -0.00018 2.57396 R15 2.64568 -0.00004 0.00000 -0.00047 -0.00043 2.64524 R16 2.04108 -0.00001 0.00000 -0.00006 0.00000 2.04109 R17 2.62305 -0.00021 0.00000 -0.00087 -0.00089 2.62217 R18 2.03687 -0.00002 0.00000 0.00002 0.00002 2.03688 R19 4.57791 0.00001 0.00000 0.01693 0.01698 4.59489 R20 2.85158 -0.00001 0.00000 -0.00005 -0.00004 2.85155 R21 2.05902 0.00000 0.00000 -0.00001 -0.00001 2.05901 R22 2.08551 0.00001 0.00000 -0.00003 -0.00003 2.08547 R23 2.09291 0.00000 0.00000 0.00010 0.00010 2.09301 R24 2.69080 -0.00026 0.00000 -0.00203 -0.00197 2.68884 R25 2.69571 0.00012 0.00000 0.00144 0.00141 2.69712 R26 2.08541 0.00002 0.00000 0.00003 0.00003 2.08544 R27 2.06449 -0.00001 0.00000 -0.00018 -0.00013 2.06436 A1 1.97224 -0.00002 0.00000 0.00074 0.00073 1.97296 A2 1.91956 0.00000 0.00000 0.00124 0.00104 1.92061 A3 1.90024 0.00002 0.00000 -0.00034 -0.00026 1.89998 A4 1.92871 0.00000 0.00000 -0.00132 -0.00116 1.92755 A5 1.89052 0.00000 0.00000 0.00027 0.00023 1.89075 A6 1.84792 -0.00001 0.00000 -0.00069 -0.00068 1.84725 A7 1.87724 -0.00001 0.00000 0.00038 0.00029 1.87753 A8 2.01528 0.00000 0.00000 -0.00026 -0.00029 2.01499 A9 2.04932 0.00000 0.00000 -0.00007 -0.00002 2.04930 A10 1.57038 0.00000 0.00000 -0.00309 -0.00307 1.56731 A11 1.85300 0.00000 0.00000 0.00163 0.00166 1.85466 A12 2.01739 0.00001 0.00000 0.00090 0.00091 2.01830 A13 2.04032 -0.00001 0.00000 -0.00038 -0.00037 2.03995 A14 2.16120 0.00002 0.00000 0.00047 0.00046 2.16166 A15 2.08161 -0.00001 0.00000 -0.00009 -0.00008 2.08153 A16 1.96334 0.00000 0.00000 0.00073 0.00071 1.96405 A17 1.91682 0.00000 0.00000 -0.00043 -0.00041 1.91641 A18 1.91442 0.00000 0.00000 -0.00024 -0.00026 1.91416 A19 1.90632 0.00001 0.00000 0.00081 0.00078 1.90710 A20 1.91395 0.00000 0.00000 -0.00052 -0.00048 1.91347 A21 1.84526 0.00000 0.00000 -0.00041 -0.00041 1.84485 A22 2.22773 -0.00006 0.00000 0.02037 0.02032 2.24805 A23 1.96859 0.00001 0.00000 0.00089 0.00093 1.96952 A24 1.72753 0.00003 0.00000 -0.00479 -0.00487 1.72267 A25 1.47864 -0.00002 0.00000 0.00283 0.00282 1.48146 A26 1.89702 0.00002 0.00000 0.00045 0.00043 1.89746 A27 2.23258 -0.00002 0.00000 -0.00052 -0.00055 2.23204 A28 2.03561 -0.00001 0.00000 0.00030 0.00036 2.03597 A29 1.91935 0.00002 0.00000 -0.00072 -0.00072 1.91863 A30 2.30028 0.00000 0.00000 -0.00084 -0.00086 2.29942 A31 2.04347 -0.00003 0.00000 -0.00013 -0.00015 2.04332 A32 1.39287 0.00000 0.00000 -0.00479 -0.00486 1.38801 A33 2.15871 0.00000 0.00000 -0.00001 -0.00002 2.15869 A34 2.08922 0.00000 0.00000 -0.00002 -0.00002 2.08920 A35 2.03525 0.00000 0.00000 0.00003 0.00003 2.03529 A36 1.97701 0.00000 0.00000 -0.00007 -0.00010 1.97690 A37 1.92966 0.00001 0.00000 0.00010 0.00013 1.92979 A38 1.92569 0.00000 0.00000 0.00013 0.00012 1.92582 A39 1.91162 -0.00001 0.00000 -0.00004 -0.00004 1.91158 A40 1.89874 0.00000 0.00000 -0.00011 -0.00010 1.89865 A41 1.81387 0.00000 0.00000 0.00000 -0.00001 1.81386 A42 1.83502 -0.00006 0.00000 0.00010 0.00007 1.83509 A43 1.81016 -0.00010 0.00000 -0.00079 -0.00077 1.80939 A44 1.87202 0.00008 0.00000 0.00062 0.00062 1.87264 A45 1.91412 0.00000 0.00000 0.00039 0.00039 1.91451 A46 1.92010 -0.00002 0.00000 -0.00039 -0.00037 1.91972 A47 1.90888 0.00004 0.00000 0.00094 0.00094 1.90982 A48 1.91028 -0.00010 0.00000 -0.00216 -0.00223 1.90805 A49 1.93726 0.00000 0.00000 0.00060 0.00065 1.93791 A50 1.48859 0.00001 0.00000 -0.01088 -0.01093 1.47766 A51 1.61882 0.00005 0.00000 0.00922 0.00907 1.62789 D1 -1.25216 0.00000 0.00000 -0.00388 -0.00387 -1.25603 D2 -2.97374 0.00001 0.00000 -0.00035 -0.00030 -2.97404 D3 0.83437 0.00000 0.00000 -0.00150 -0.00149 0.83288 D4 0.91220 0.00000 0.00000 -0.00412 -0.00406 0.90813 D5 -0.80939 0.00001 0.00000 -0.00060 -0.00049 -0.80988 D6 2.99873 0.00000 0.00000 -0.00175 -0.00169 2.99704 D7 2.92970 0.00000 0.00000 -0.00446 -0.00445 2.92525 D8 1.20811 0.00001 0.00000 -0.00093 -0.00088 1.20724 D9 -1.26695 0.00000 0.00000 -0.00208 -0.00207 -1.26903 D10 -0.68315 -0.00001 0.00000 0.00484 0.00481 -0.67834 D11 1.44399 0.00000 0.00000 0.00607 0.00601 1.45000 D12 -2.81836 0.00000 0.00000 0.00518 0.00513 -2.81323 D13 -2.84248 0.00000 0.00000 0.00367 0.00379 -2.83869 D14 -0.71534 0.00001 0.00000 0.00490 0.00499 -0.71035 D15 1.30550 0.00001 0.00000 0.00401 0.00411 1.30961 D16 1.42372 0.00001 0.00000 0.00506 0.00510 1.42882 D17 -2.73232 0.00001 0.00000 0.00629 0.00630 -2.72602 D18 -0.71149 0.00001 0.00000 0.00541 0.00542 -0.70607 D19 -1.26166 0.00007 0.00000 0.01890 0.01905 -1.24261 D20 0.92775 0.00005 0.00000 0.01980 0.01991 0.94766 D21 2.97122 0.00005 0.00000 0.01905 0.01921 2.99043 D22 1.08227 0.00002 0.00000 -0.02333 -0.02328 1.05898 D23 -0.92014 -0.00002 0.00000 -0.02160 -0.02151 -0.94166 D24 -2.94782 -0.00001 0.00000 -0.02239 -0.02236 -2.97018 D25 3.12081 0.00002 0.00000 -0.02464 -0.02463 3.09617 D26 1.11840 -0.00003 0.00000 -0.02291 -0.02286 1.09553 D27 -0.90928 -0.00001 0.00000 -0.02370 -0.02371 -0.93299 D28 -1.12530 0.00003 0.00000 -0.02446 -0.02444 -1.14974 D29 -3.12771 -0.00001 0.00000 -0.02273 -0.02267 3.13281 D30 1.12780 0.00000 0.00000 -0.02352 -0.02351 1.10428 D31 2.27519 -0.00001 0.00000 0.00486 0.00466 2.27986 D32 0.36391 0.00000 0.00000 0.00604 0.00594 0.36985 D33 -1.52056 0.00000 0.00000 0.00562 0.00549 -1.51507 D34 -0.52860 0.00000 0.00000 -0.00260 -0.00257 -0.53117 D35 -2.68173 0.00001 0.00000 -0.00257 -0.00254 -2.68427 D36 1.60474 0.00000 0.00000 -0.00270 -0.00268 1.60206 D37 1.57071 0.00000 0.00000 -0.00090 -0.00093 1.56977 D38 -0.58243 0.00000 0.00000 -0.00086 -0.00090 -0.58333 D39 -2.57914 0.00000 0.00000 -0.00100 -0.00104 -2.58018 D40 -3.00287 0.00000 0.00000 -0.00332 -0.00332 -3.00619 D41 1.12718 0.00000 0.00000 -0.00328 -0.00329 1.12389 D42 -0.86953 0.00000 0.00000 -0.00342 -0.00343 -0.87296 D43 -2.85940 0.00001 0.00000 -0.00391 -0.00390 -2.86330 D44 1.29068 0.00000 0.00000 -0.00442 -0.00441 1.28627 D45 -0.72393 0.00000 0.00000 -0.00409 -0.00409 -0.72802 D46 0.29355 0.00001 0.00000 -0.00441 -0.00436 0.28919 D47 -1.83955 0.00001 0.00000 -0.00492 -0.00488 -1.84443 D48 2.42902 0.00001 0.00000 -0.00459 -0.00456 2.42447 D49 0.00364 0.00001 0.00000 0.00018 0.00017 0.00380 D50 -3.13595 0.00000 0.00000 0.00033 0.00030 -3.13565 D51 -3.12634 0.00001 0.00000 -0.00033 -0.00031 -3.12665 D52 0.01726 0.00000 0.00000 -0.00018 -0.00017 0.01708 D53 0.74270 0.00000 0.00000 -0.03137 -0.03144 0.71127 D54 -1.73354 0.00004 0.00000 0.01283 0.01291 -1.72063 D55 1.18228 -0.00005 0.00000 0.00345 0.00349 1.18577 D56 0.16395 0.00009 0.00000 0.00780 0.00780 0.17175 D57 3.07977 0.00000 0.00000 -0.00158 -0.00162 3.07815 D58 2.77669 0.00007 0.00000 0.00840 0.00847 2.78516 D59 -0.59068 -0.00002 0.00000 -0.00099 -0.00095 -0.59163 D60 2.15298 0.00003 0.00000 -0.00833 -0.00834 2.14464 D61 0.09573 -0.00001 0.00000 -0.00725 -0.00726 0.08846 D62 -2.58439 0.00002 0.00000 -0.00748 -0.00753 -2.59192 D63 0.36437 0.00000 0.00000 0.00594 0.00585 0.37022 D64 2.36988 0.00000 0.00000 0.00927 0.00921 2.37909 D65 -1.33581 -0.00002 0.00000 0.00991 0.00991 -1.32590 D66 -0.34994 -0.00009 0.00000 -0.00452 -0.00451 -0.35445 D67 2.98022 -0.00002 0.00000 0.00341 0.00345 2.98367 D68 -0.87837 -0.00002 0.00000 -0.02032 -0.02026 -0.89864 D69 0.10038 -0.00001 0.00000 0.00351 0.00347 0.10385 D70 2.26340 0.00000 0.00000 0.00356 0.00354 2.26693 D71 -2.04790 -0.00001 0.00000 0.00348 0.00346 -2.04445 D72 -3.04317 0.00000 0.00000 0.00336 0.00334 -3.03983 D73 -0.88015 0.00000 0.00000 0.00341 0.00341 -0.87674 D74 1.09174 0.00000 0.00000 0.00333 0.00333 1.09506 D75 -0.31158 -0.00006 0.00000 0.00438 0.00440 -0.30718 D76 1.75976 0.00004 0.00000 0.00607 0.00610 1.76585 D77 -2.38791 0.00003 0.00000 0.00683 0.00692 -2.38098 D78 0.40307 0.00011 0.00000 0.00014 0.00012 0.40319 D79 -1.67165 0.00004 0.00000 -0.00120 -0.00122 -1.67287 D80 2.48571 0.00008 0.00000 -0.00116 -0.00120 2.48450 D81 0.64554 0.00001 0.00000 0.01582 0.01577 0.66131 D82 -1.40720 -0.00002 0.00000 0.01658 0.01656 -1.39063 D83 2.76732 0.00000 0.00000 0.01645 0.01645 2.78376 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.061274 0.001800 NO RMS Displacement 0.014127 0.001200 NO Predicted change in Energy=-5.702274D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.873235 0.207231 1.571923 2 6 0 0.772268 -1.070948 0.788705 3 6 0 2.209445 1.104810 -0.387895 4 6 0 1.209375 1.428545 0.693077 5 1 0 -0.055225 0.380626 2.129846 6 1 0 1.667587 0.097826 2.334120 7 1 0 0.291568 1.819726 0.232603 8 1 0 1.596302 2.241904 1.322438 9 6 0 -1.190878 -0.977607 -0.458955 10 6 0 -1.210290 0.063309 -1.337237 11 1 0 2.699292 1.948023 -0.874564 12 1 0 0.378337 -1.926811 1.337421 13 6 0 2.508398 -0.138431 -0.777717 14 6 0 1.877617 -1.375290 -0.186699 15 1 0 1.509882 -2.025802 -0.998798 16 1 0 2.666877 -1.979372 0.302044 17 1 0 3.247121 -0.295016 -1.563186 18 8 0 -2.089148 -0.705795 0.579639 19 8 0 -1.931137 1.120947 -0.801338 20 6 0 -2.734374 0.505904 0.205433 21 1 0 -0.635603 0.262286 -2.227152 22 1 0 -0.992995 -2.018563 -0.668392 23 1 0 -3.733318 0.283196 -0.207326 24 1 0 -2.806193 1.172573 1.067847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502454 0.000000 3 C 2.536137 2.860732 0.000000 4 C 1.541742 2.539227 1.507795 0.000000 5 H 1.096988 2.142539 3.462975 2.182122 0.000000 6 H 1.106304 2.134464 2.952455 2.161896 1.757779 7 H 2.175374 2.982669 2.138779 1.098831 2.406410 8 H 2.173697 3.455270 2.143400 1.098799 2.616067 9 C 3.128717 2.327941 3.987945 3.588588 3.136303 10 C 3.581201 3.120369 3.698724 3.441050 3.668178 11 H 3.514276 3.948933 1.089865 2.224232 4.366988 12 H 2.203192 1.090309 3.939594 3.516280 2.477939 13 C 2.883409 2.517422 1.336781 2.511197 3.910947 14 C 2.570196 1.505269 2.510276 3.013643 3.490774 15 H 3.464153 2.156614 3.265474 3.858142 4.246041 16 H 3.100157 2.156761 3.193343 3.727079 4.039838 17 H 3.964403 3.501194 2.101807 3.494824 5.000047 18 O 3.254836 2.892186 4.763645 3.930462 2.778542 19 O 3.785729 3.826361 4.161203 3.491520 3.557944 20 C 3.869282 3.888856 5.015184 4.079488 3.301045 21 H 4.088104 3.585388 3.490990 3.645798 4.397076 22 H 3.668240 2.477348 4.482160 4.311216 3.803374 23 H 4.938808 4.808958 6.002007 5.152938 4.358925 24 H 3.837208 4.232810 5.223064 4.041133 3.053333 6 7 8 9 10 6 H 0.000000 7 H 3.045446 0.000000 8 H 2.371846 1.751659 0.000000 9 C 4.138677 3.240520 4.615949 0.000000 10 C 4.665000 2.793738 4.438142 1.362080 0.000000 11 H 3.844906 2.653190 2.475838 4.885229 4.364751 12 H 2.598987 3.907006 4.343023 2.567175 3.692981 13 C 3.232075 3.125614 3.302811 3.806634 3.765953 14 C 2.927236 3.591586 3.929468 3.106113 3.595619 15 H 3.955124 4.217667 4.858900 2.946904 3.446485 16 H 3.072892 4.481078 4.472863 4.057699 4.678911 17 H 4.223535 4.053676 4.181864 4.623969 4.477495 18 O 4.223395 3.488050 4.777365 1.399803 2.244621 19 O 4.881464 2.549066 4.267294 2.251475 1.387590 20 C 4.906638 3.298968 4.797515 2.241561 2.213267 21 H 5.112429 3.055431 4.636796 2.229840 1.077871 22 H 4.535733 4.146607 5.368374 1.080098 2.197445 23 H 5.971857 4.330608 5.880609 2.849025 2.773214 24 H 4.772131 3.273004 4.537647 3.092514 3.092216 11 12 13 14 15 11 H 0.000000 12 H 5.029319 0.000000 13 C 2.097406 3.494177 0.000000 14 C 3.491807 2.207931 1.508975 0.000000 15 H 4.149869 2.597712 2.146643 1.103585 0.000000 16 H 4.099986 2.512406 2.140108 1.107572 1.741546 17 H 2.409469 4.393882 1.089584 2.221992 2.516377 18 O 5.664505 2.855450 4.827188 4.095207 4.145708 19 O 4.704284 4.381414 4.614765 4.595170 4.667079 20 C 5.724581 4.109558 5.372933 4.996311 5.086591 21 H 3.974007 4.304231 3.485137 3.627862 3.368576 22 H 5.423034 2.431512 3.975751 2.980980 2.524601 23 H 6.677973 4.916917 6.281889 5.850948 5.783514 24 H 5.889367 4.451975 5.776652 5.477551 5.755790 16 17 18 19 20 16 H 0.000000 17 H 2.579306 0.000000 18 O 4.931412 5.765085 0.000000 19 O 5.654305 5.422151 2.295441 0.000000 20 C 5.946380 6.288702 1.422871 1.427255 0.000000 21 H 4.725276 3.978314 3.305760 2.109183 3.222058 22 H 3.786547 4.663674 2.117190 3.279377 3.188872 23 H 6.807434 7.134368 2.073815 2.074255 1.103566 24 H 6.362052 6.761565 2.069002 2.064519 1.092412 21 22 23 24 21 H 0.000000 22 H 2.785631 0.000000 23 H 3.698104 3.608330 0.000000 24 H 4.049333 4.060242 1.810143 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931806 -0.137722 1.532801 2 6 0 -0.843974 1.101653 0.688050 3 6 0 -2.159237 -1.181657 -0.425669 4 6 0 -1.191628 -1.413590 0.707198 5 1 0 -0.020438 -0.248865 2.133167 6 1 0 -1.758537 -0.018276 2.258168 7 1 0 -0.243773 -1.794422 0.302269 8 1 0 -1.574870 -2.207202 1.363448 9 6 0 1.168364 1.015595 -0.479167 10 6 0 1.257451 -0.067387 -1.300432 11 1 0 -2.600730 -2.065698 -0.885409 12 1 0 -0.501119 1.998028 1.205482 13 6 0 -2.484937 0.028502 -0.890874 14 6 0 -1.920178 1.315820 -0.342364 15 1 0 -1.543429 1.936892 -1.173166 16 1 0 -2.748011 1.915212 0.084409 17 1 0 -3.197378 0.118099 -1.710382 18 8 0 2.034193 0.829655 0.604906 19 8 0 1.992462 -1.069653 -0.683481 20 6 0 2.734418 -0.375516 0.318882 21 1 0 0.725010 -0.332074 -2.199461 22 1 0 0.943454 2.036707 -0.750014 23 1 0 3.740529 -0.138300 -0.067545 24 1 0 2.795223 -0.994309 1.217081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9082905 0.7939044 0.7532584 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 636.2727155543 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 191 RedAO= T EigKep= 2.17D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001314 -0.000937 0.000886 Ang= -0.21 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7852 S= 0.5175 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=339896865. 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(UB3LYP) = -501.083008464 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7852 S= 0.5174 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7852, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114706 0.000010764 0.000057757 2 6 0.000004797 0.000061725 0.000016553 3 6 -0.000005877 0.000006983 -0.000002754 4 6 0.000024487 0.000003797 0.000006706 5 1 0.000140491 -0.000080130 -0.000097272 6 1 -0.000013716 -0.000005205 -0.000011810 7 1 0.000002723 -0.000008341 -0.000006352 8 1 -0.000005020 0.000003205 -0.000002297 9 6 -0.000026578 -0.000186833 -0.000103198 10 6 0.000274902 -0.000017821 0.000046490 11 1 0.000003074 -0.000002065 0.000001390 12 1 -0.000002432 -0.000020484 -0.000014682 13 6 0.000002227 0.000003555 0.000002206 14 6 -0.000000804 0.000002174 0.000007302 15 1 -0.000003977 0.000009243 0.000005233 16 1 -0.000009712 -0.000006321 -0.000001565 17 1 0.000003512 0.000001303 0.000005912 18 8 0.000231005 -0.000153698 0.000059700 19 8 -0.000360629 -0.000030107 0.000056228 20 6 -0.000036588 0.000425325 -0.000038805 21 1 0.000014138 -0.000022041 -0.000014174 22 1 -0.000035663 -0.000022110 0.000033639 23 1 0.000036733 0.000013291 -0.000037559 24 1 -0.000122388 0.000013791 0.000031350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425325 RMS 0.000091610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289001 RMS 0.000041434 Search for a saddle point. Step number 19 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03617 0.00062 0.00103 0.00267 0.00290 Eigenvalues --- 0.00576 0.00708 0.00819 0.00995 0.01121 Eigenvalues --- 0.01656 0.01752 0.01874 0.01975 0.02818 Eigenvalues --- 0.03207 0.03567 0.03919 0.04142 0.04230 Eigenvalues --- 0.04448 0.04587 0.04846 0.04862 0.05412 Eigenvalues --- 0.06243 0.06625 0.06749 0.08032 0.08365 Eigenvalues --- 0.08764 0.09305 0.09776 0.10231 0.10696 Eigenvalues --- 0.11596 0.12497 0.14203 0.14632 0.18315 Eigenvalues --- 0.19359 0.19675 0.22192 0.24054 0.25961 Eigenvalues --- 0.26984 0.27654 0.28641 0.28875 0.29533 Eigenvalues --- 0.29925 0.30359 0.30940 0.31201 0.31370 Eigenvalues --- 0.31675 0.32264 0.33328 0.33554 0.35431 Eigenvalues --- 0.35580 0.35649 0.36697 0.38799 0.41652 Eigenvalues --- 0.58595 Eigenvectors required to have negative eigenvalues: R5 D59 D62 D58 D64 1 -0.70781 -0.21844 0.21506 -0.20616 0.20275 R19 A50 R14 D31 D65 1 -0.19279 -0.14259 0.13720 0.12975 -0.12895 RFO step: Lambda0=1.211595203D-09 Lambda=-5.71146020D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00651618 RMS(Int)= 0.00003234 Iteration 2 RMS(Cart)= 0.00003320 RMS(Int)= 0.00001122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83923 -0.00005 0.00000 -0.00020 -0.00022 2.83900 R2 2.91347 0.00000 0.00000 -0.00009 -0.00010 2.91337 R3 2.07301 -0.00012 0.00000 -0.00058 -0.00059 2.07242 R4 2.09061 -0.00002 0.00000 -0.00006 -0.00006 2.09055 R5 4.39917 -0.00004 0.00000 -0.00057 -0.00059 4.39858 R6 2.06038 0.00001 0.00000 0.00007 0.00008 2.06046 R7 2.84455 -0.00001 0.00000 0.00007 0.00007 2.84462 R8 2.84932 -0.00001 0.00000 0.00000 0.00000 2.84932 R9 2.05955 0.00000 0.00000 -0.00002 -0.00002 2.05953 R10 2.52615 0.00000 0.00000 -0.00003 -0.00002 2.52613 R11 2.07649 0.00000 0.00000 0.00005 0.00005 2.07654 R12 2.07643 0.00000 0.00000 -0.00004 -0.00004 2.07639 R13 5.76996 0.00008 0.00000 0.03549 0.03548 5.80545 R14 2.57396 0.00002 0.00000 0.00020 0.00020 2.57415 R15 2.64524 0.00000 0.00000 0.00030 0.00031 2.64556 R16 2.04109 0.00001 0.00000 -0.00004 -0.00002 2.04107 R17 2.62217 0.00024 0.00000 0.00062 0.00062 2.62278 R18 2.03688 0.00001 0.00000 0.00001 0.00001 2.03689 R19 4.59489 -0.00002 0.00000 -0.00955 -0.00954 4.58535 R20 2.85155 0.00001 0.00000 -0.00004 -0.00004 2.85151 R21 2.05901 0.00000 0.00000 0.00000 0.00000 2.05902 R22 2.08547 -0.00001 0.00000 0.00005 0.00005 2.08553 R23 2.09301 0.00000 0.00000 -0.00008 -0.00008 2.09292 R24 2.68884 0.00029 0.00000 0.00073 0.00075 2.68958 R25 2.69712 -0.00014 0.00000 -0.00075 -0.00076 2.69636 R26 2.08544 -0.00002 0.00000 0.00003 0.00003 2.08547 R27 2.06436 0.00001 0.00000 -0.00007 -0.00006 2.06430 A1 1.97296 0.00002 0.00000 -0.00023 -0.00023 1.97274 A2 1.92061 0.00001 0.00000 -0.00044 -0.00049 1.92012 A3 1.89998 -0.00002 0.00000 0.00010 0.00012 1.90010 A4 1.92755 -0.00001 0.00000 0.00017 0.00020 1.92775 A5 1.89075 0.00000 0.00000 0.00011 0.00010 1.89085 A6 1.84725 0.00001 0.00000 0.00034 0.00034 1.84759 A7 1.87753 -0.00001 0.00000 -0.00073 -0.00075 1.87678 A8 2.01499 0.00000 0.00000 0.00009 0.00009 2.01508 A9 2.04930 0.00000 0.00000 0.00043 0.00044 2.04974 A10 1.56731 -0.00001 0.00000 0.00101 0.00101 1.56832 A11 1.85466 0.00002 0.00000 -0.00036 -0.00036 1.85430 A12 2.01830 0.00000 0.00000 -0.00046 -0.00045 2.01785 A13 2.03995 0.00001 0.00000 0.00021 0.00021 2.04016 A14 2.16166 -0.00001 0.00000 -0.00024 -0.00024 2.16142 A15 2.08153 0.00000 0.00000 0.00003 0.00003 2.08156 A16 1.96405 0.00000 0.00000 -0.00023 -0.00024 1.96382 A17 1.91641 0.00000 0.00000 -0.00003 -0.00002 1.91639 A18 1.91416 0.00001 0.00000 0.00015 0.00015 1.91431 A19 1.90710 0.00000 0.00000 -0.00025 -0.00026 1.90684 A20 1.91347 0.00000 0.00000 0.00020 0.00021 1.91368 A21 1.84485 0.00000 0.00000 0.00018 0.00018 1.84503 A22 2.24805 0.00008 0.00000 -0.00701 -0.00702 2.24103 A23 1.96952 -0.00001 0.00000 -0.00039 -0.00039 1.96914 A24 1.72267 -0.00004 0.00000 0.00199 0.00198 1.72465 A25 1.48146 0.00002 0.00000 -0.00136 -0.00136 1.48009 A26 1.89746 -0.00002 0.00000 -0.00034 -0.00035 1.89711 A27 2.23204 0.00003 0.00000 0.00042 0.00041 2.23245 A28 2.03597 0.00001 0.00000 -0.00004 -0.00003 2.03594 A29 1.91863 0.00000 0.00000 0.00015 0.00015 1.91878 A30 2.29942 -0.00001 0.00000 0.00038 0.00038 2.29981 A31 2.04332 0.00003 0.00000 0.00021 0.00020 2.04352 A32 1.38801 0.00001 0.00000 0.00275 0.00273 1.39075 A33 2.15869 0.00000 0.00000 0.00006 0.00006 2.15875 A34 2.08920 0.00000 0.00000 0.00002 0.00002 2.08922 A35 2.03529 0.00000 0.00000 -0.00008 -0.00007 2.03521 A36 1.97690 0.00000 0.00000 0.00026 0.00025 1.97715 A37 1.92979 0.00000 0.00000 -0.00016 -0.00015 1.92964 A38 1.92582 0.00000 0.00000 -0.00005 -0.00005 1.92577 A39 1.91158 0.00000 0.00000 -0.00016 -0.00015 1.91143 A40 1.89865 0.00000 0.00000 0.00013 0.00013 1.89878 A41 1.81386 0.00000 0.00000 -0.00005 -0.00005 1.81381 A42 1.83509 0.00006 0.00000 -0.00051 -0.00052 1.83457 A43 1.80939 0.00007 0.00000 -0.00037 -0.00037 1.80902 A44 1.87264 -0.00007 0.00000 -0.00057 -0.00057 1.87206 A45 1.91451 0.00000 0.00000 -0.00024 -0.00024 1.91427 A46 1.91972 0.00001 0.00000 0.00012 0.00013 1.91985 A47 1.90982 -0.00004 0.00000 -0.00064 -0.00064 1.90918 A48 1.90805 0.00009 0.00000 0.00138 0.00136 1.90941 A49 1.93791 0.00001 0.00000 -0.00006 -0.00006 1.93786 A50 1.47766 -0.00001 0.00000 0.00524 0.00523 1.48289 A51 1.62789 -0.00006 0.00000 -0.00775 -0.00777 1.62013 D1 -1.25603 -0.00002 0.00000 -0.00005 -0.00004 -1.25607 D2 -2.97404 -0.00001 0.00000 -0.00088 -0.00087 -2.97491 D3 0.83288 -0.00001 0.00000 -0.00081 -0.00080 0.83208 D4 0.90813 -0.00002 0.00000 -0.00033 -0.00031 0.90782 D5 -0.80988 -0.00001 0.00000 -0.00116 -0.00114 -0.81102 D6 2.99704 -0.00001 0.00000 -0.00109 -0.00107 2.99597 D7 2.92525 -0.00002 0.00000 -0.00011 -0.00011 2.92515 D8 1.20724 -0.00001 0.00000 -0.00094 -0.00093 1.20630 D9 -1.26903 -0.00001 0.00000 -0.00087 -0.00087 -1.26989 D10 -0.67834 0.00001 0.00000 -0.00212 -0.00213 -0.68047 D11 1.45000 0.00000 0.00000 -0.00262 -0.00263 1.44737 D12 -2.81323 0.00001 0.00000 -0.00233 -0.00234 -2.81557 D13 -2.83869 -0.00001 0.00000 -0.00151 -0.00148 -2.84017 D14 -0.71035 -0.00001 0.00000 -0.00200 -0.00198 -0.71233 D15 1.30961 -0.00001 0.00000 -0.00171 -0.00169 1.30792 D16 1.42882 -0.00001 0.00000 -0.00206 -0.00206 1.42676 D17 -2.72602 -0.00001 0.00000 -0.00256 -0.00256 -2.72858 D18 -0.70607 -0.00001 0.00000 -0.00227 -0.00227 -0.70834 D19 -1.24261 -0.00005 0.00000 -0.00737 -0.00734 -1.24995 D20 0.94766 -0.00003 0.00000 -0.00786 -0.00784 0.93983 D21 2.99043 -0.00004 0.00000 -0.00746 -0.00742 2.98301 D22 1.05898 -0.00002 0.00000 0.01135 0.01136 1.07034 D23 -0.94166 0.00003 0.00000 0.01082 0.01084 -0.93082 D24 -2.97018 0.00001 0.00000 0.01109 0.01109 -2.95909 D25 3.09617 -0.00002 0.00000 0.01169 0.01169 3.10786 D26 1.09553 0.00003 0.00000 0.01116 0.01117 1.10671 D27 -0.93299 0.00001 0.00000 0.01142 0.01142 -0.92157 D28 -1.14974 -0.00003 0.00000 0.01149 0.01149 -1.13825 D29 3.13281 0.00002 0.00000 0.01096 0.01097 -3.13941 D30 1.10428 0.00001 0.00000 0.01122 0.01122 1.11551 D31 2.27986 -0.00001 0.00000 -0.00302 -0.00306 2.27679 D32 0.36985 0.00000 0.00000 -0.00273 -0.00275 0.36710 D33 -1.51507 -0.00001 0.00000 -0.00276 -0.00279 -1.51786 D34 -0.53117 0.00001 0.00000 0.00326 0.00326 -0.52791 D35 -2.68427 0.00000 0.00000 0.00339 0.00340 -2.68088 D36 1.60206 0.00001 0.00000 0.00357 0.00357 1.60563 D37 1.56977 0.00001 0.00000 0.00230 0.00230 1.57207 D38 -0.58333 0.00001 0.00000 0.00244 0.00243 -0.58090 D39 -2.58018 0.00001 0.00000 0.00262 0.00261 -2.57757 D40 -3.00619 0.00001 0.00000 0.00313 0.00313 -3.00306 D41 1.12389 0.00000 0.00000 0.00326 0.00326 1.12715 D42 -0.87296 0.00001 0.00000 0.00344 0.00344 -0.86953 D43 -2.86330 -0.00001 0.00000 0.00252 0.00252 -2.86078 D44 1.28627 0.00000 0.00000 0.00288 0.00289 1.28916 D45 -0.72802 0.00000 0.00000 0.00269 0.00270 -0.72533 D46 0.28919 -0.00001 0.00000 0.00265 0.00266 0.29185 D47 -1.84443 0.00000 0.00000 0.00302 0.00303 -1.84140 D48 2.42447 0.00000 0.00000 0.00283 0.00284 2.42730 D49 0.00380 0.00000 0.00000 0.00002 0.00002 0.00382 D50 -3.13565 0.00000 0.00000 -0.00015 -0.00015 -3.13580 D51 -3.12665 -0.00001 0.00000 0.00016 0.00016 -3.12649 D52 0.01708 0.00000 0.00000 -0.00001 -0.00001 0.01708 D53 0.71127 -0.00001 0.00000 0.01245 0.01243 0.72369 D54 -1.72063 -0.00003 0.00000 -0.00590 -0.00589 -1.72652 D55 1.18577 0.00004 0.00000 -0.00194 -0.00193 1.18384 D56 0.17175 -0.00009 0.00000 -0.00391 -0.00391 0.16784 D57 3.07815 -0.00002 0.00000 0.00006 0.00005 3.07820 D58 2.78516 -0.00006 0.00000 -0.00390 -0.00389 2.78127 D59 -0.59163 0.00001 0.00000 0.00007 0.00007 -0.59156 D60 2.14464 -0.00001 0.00000 0.00662 0.00662 2.15126 D61 0.08846 0.00003 0.00000 0.00626 0.00625 0.09471 D62 -2.59192 -0.00001 0.00000 0.00607 0.00606 -2.58586 D63 0.37022 0.00000 0.00000 -0.00265 -0.00268 0.36754 D64 2.37909 0.00001 0.00000 -0.00416 -0.00418 2.37491 D65 -1.32590 0.00003 0.00000 -0.00421 -0.00422 -1.33012 D66 -0.35445 0.00007 0.00000 -0.00029 -0.00029 -0.35473 D67 2.98367 0.00002 0.00000 -0.00363 -0.00362 2.98004 D68 -0.89864 0.00001 0.00000 0.00959 0.00960 -0.88903 D69 0.10385 0.00000 0.00000 -0.00306 -0.00307 0.10078 D70 2.26693 0.00000 0.00000 -0.00320 -0.00320 2.26373 D71 -2.04445 0.00000 0.00000 -0.00327 -0.00327 -2.04772 D72 -3.03983 0.00000 0.00000 -0.00290 -0.00291 -3.04273 D73 -0.87674 0.00000 0.00000 -0.00304 -0.00304 -0.87978 D74 1.09506 0.00000 0.00000 -0.00311 -0.00311 1.09196 D75 -0.30718 0.00002 0.00000 -0.00647 -0.00646 -0.31364 D76 1.76585 -0.00007 0.00000 -0.00769 -0.00769 1.75816 D77 -2.38098 -0.00005 0.00000 -0.00785 -0.00783 -2.38881 D78 0.40319 -0.00008 0.00000 0.00414 0.00414 0.40733 D79 -1.67287 -0.00002 0.00000 0.00511 0.00511 -1.66777 D80 2.48450 -0.00006 0.00000 0.00472 0.00472 2.48922 D81 0.66131 -0.00001 0.00000 -0.00653 -0.00655 0.65476 D82 -1.39063 0.00001 0.00000 -0.00673 -0.00674 -1.39737 D83 2.78376 0.00000 0.00000 -0.00680 -0.00680 2.77696 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.028455 0.001800 NO RMS Displacement 0.006516 0.001200 NO Predicted change in Energy=-2.866172D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.876209 0.203751 1.574654 2 6 0 0.774944 -1.072873 0.789168 3 6 0 2.207640 1.107225 -0.385396 4 6 0 1.207990 1.427125 0.697105 5 1 0 -0.050960 0.374237 2.135006 6 1 0 1.672809 0.094091 2.334419 7 1 0 0.288618 1.816138 0.237858 8 1 0 1.593290 2.240817 1.326997 9 6 0 -1.192023 -0.978435 -0.451793 10 6 0 -1.208898 0.056480 -1.337349 11 1 0 2.696679 1.952038 -0.870077 12 1 0 0.384665 -1.930749 1.337430 13 6 0 2.506950 -0.134775 -0.778842 14 6 0 1.877145 -1.373600 -0.190968 15 1 0 1.506374 -2.020360 -1.004722 16 1 0 2.667391 -1.980401 0.292686 17 1 0 3.245179 -0.288839 -1.565275 18 8 0 -2.087371 -0.695253 0.586509 19 8 0 -1.928785 1.119282 -0.809594 20 6 0 -2.733971 0.512285 0.199930 21 1 0 -0.635364 0.247228 -2.229814 22 1 0 -0.998834 -2.021708 -0.653897 23 1 0 -3.730826 0.283780 -0.214753 24 1 0 -2.810706 1.185786 1.056555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502336 0.000000 3 C 2.535896 2.860952 0.000000 4 C 1.541691 2.538896 1.507795 0.000000 5 H 1.096679 2.141851 3.462799 2.181991 0.000000 6 H 1.106273 2.134425 2.951250 2.161905 1.757734 7 H 2.175334 2.981080 2.138608 1.098856 2.406982 8 H 2.173746 3.455356 2.143536 1.098778 2.615445 9 C 3.127560 2.327629 3.988996 3.587025 3.134211 10 C 3.584567 3.119798 3.699055 3.443693 3.674104 11 H 3.513876 3.949208 1.089855 2.224362 4.366864 12 H 2.203175 1.090349 3.939626 3.516133 2.477672 13 C 2.883203 2.517644 1.336769 2.511026 3.910564 14 C 2.570473 1.505308 2.510283 3.013387 3.490370 15 H 3.463662 2.156562 3.264525 3.856216 4.244676 16 H 3.101982 2.156724 3.194464 3.728892 4.040780 17 H 3.964066 3.501453 2.101808 3.494716 4.999629 18 O 3.250760 2.894220 4.758218 3.921240 2.772836 19 O 3.793525 3.830370 4.158137 3.493461 3.570993 20 C 3.875366 3.895178 5.011594 4.077153 3.310910 21 H 4.093986 3.584116 3.496304 3.654719 4.405600 22 H 3.665364 2.475684 4.488183 4.311581 3.796973 23 H 4.942990 4.811478 5.997713 5.150789 4.367031 24 H 3.850476 4.246165 5.221991 4.041951 3.072111 6 7 8 9 10 6 H 0.000000 7 H 3.045817 0.000000 8 H 2.372689 1.751782 0.000000 9 C 4.137699 3.236905 4.613636 0.000000 10 C 4.667712 2.796467 4.440982 1.362184 0.000000 11 H 3.843055 2.654194 2.475479 4.887191 4.366350 12 H 2.598708 3.906078 4.343137 2.567910 3.693638 13 C 3.231187 3.124218 3.303448 3.808034 3.762451 14 C 2.928046 3.589114 3.930496 3.105475 3.589287 15 H 3.955814 4.212558 4.858198 2.944941 3.434618 16 H 3.075937 4.480544 4.476848 4.056261 4.672420 17 H 4.222156 4.052588 4.182479 4.626461 4.473253 18 O 4.221043 3.474762 4.766139 1.399969 2.244560 19 O 4.889511 2.549440 4.269411 2.251945 1.387916 20 C 4.914331 3.292039 4.794089 2.241561 2.212879 21 H 5.116966 3.066696 4.646740 2.230130 1.077877 22 H 4.532584 4.145096 5.367696 1.080086 2.197749 23 H 5.977754 4.325380 5.878196 2.845154 2.769839 24 H 4.788178 3.267020 4.536673 3.095013 3.093848 11 12 13 14 15 11 H 0.000000 12 H 5.029367 0.000000 13 C 2.097405 3.494027 0.000000 14 C 3.491804 2.207694 1.508953 0.000000 15 H 4.149084 2.598449 2.146533 1.103614 0.000000 16 H 4.100848 2.510935 2.140152 1.107527 1.741501 17 H 2.409498 4.393644 1.089585 2.221924 2.517107 18 O 5.658350 2.863789 4.825568 4.096585 4.147640 19 O 4.700219 4.389128 4.609702 4.591543 4.657868 20 C 5.719245 4.121676 5.370655 4.997175 5.083896 21 H 3.982182 4.302240 3.482153 3.618934 3.351096 22 H 5.430857 2.426464 3.983297 2.984226 2.529654 23 H 6.672732 4.924497 6.277200 5.847805 5.775931 24 H 5.884755 4.472368 5.778411 5.484772 5.758942 16 17 18 19 20 16 H 0.000000 17 H 2.578225 0.000000 18 O 4.934135 5.764671 0.000000 19 O 5.652246 5.415142 2.294949 0.000000 20 C 5.949521 6.285538 1.423266 1.426853 0.000000 21 H 4.715244 3.973361 3.305794 2.109606 3.221500 22 H 3.786678 4.673874 2.117310 3.279461 3.187607 23 H 6.805967 7.128566 2.074000 2.073463 1.103583 24 H 6.373208 6.761823 2.069412 2.065120 1.092382 21 22 23 24 21 H 0.000000 22 H 2.786341 0.000000 23 H 3.693737 3.601653 0.000000 24 H 4.051323 4.061594 1.810099 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935652 -0.132577 1.534411 2 6 0 -0.847797 1.104271 0.686176 3 6 0 -2.155707 -1.185467 -0.423561 4 6 0 -1.189378 -1.411414 0.711605 5 1 0 -0.026134 -0.239287 2.137813 6 1 0 -1.765195 -0.012988 2.256490 7 1 0 -0.239451 -1.789599 0.308991 8 1 0 -1.570823 -2.204867 1.369058 9 6 0 1.169090 1.018034 -0.472525 10 6 0 1.257278 -0.060271 -1.300188 11 1 0 -2.595308 -2.071862 -0.880550 12 1 0 -0.509803 2.003366 1.202169 13 6 0 -2.482260 0.022452 -0.893927 14 6 0 -1.919940 1.312629 -0.349704 15 1 0 -1.539863 1.929377 -1.182247 16 1 0 -2.749489 1.914197 0.070510 17 1 0 -3.193533 0.107977 -1.714885 18 8 0 2.031742 0.822576 0.612620 19 8 0 1.992224 -1.066829 -0.689447 20 6 0 2.734938 -0.378754 0.315956 21 1 0 0.726715 -0.318295 -2.202267 22 1 0 0.947828 2.041516 -0.737311 23 1 0 3.738928 -0.135498 -0.072278 24 1 0 2.800967 -1.003429 1.209667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9068862 0.7938922 0.7539175 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 636.2802075332 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 191 RedAO= T EigKep= 2.16D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000172 0.000340 -0.000295 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7852 S= 0.5174 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=339896865. 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(UB3LYP) = -501.083011129 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7852 S= 0.5174 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7852, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002228 -0.000007137 -0.000005738 2 6 -0.000012640 0.000021699 0.000005104 3 6 -0.000000053 0.000008805 0.000003001 4 6 0.000003064 -0.000000289 -0.000002627 5 1 -0.000005643 -0.000012634 -0.000002272 6 1 -0.000000704 0.000002687 -0.000001631 7 1 0.000001000 -0.000000034 -0.000001085 8 1 -0.000001980 -0.000000013 0.000001353 9 6 -0.000007421 -0.000004739 0.000010707 10 6 0.000001952 0.000002765 -0.000004741 11 1 0.000000011 -0.000000199 -0.000000538 12 1 0.000002008 0.000002671 0.000004566 13 6 0.000001911 -0.000006090 -0.000001765 14 6 -0.000003059 -0.000004213 0.000003319 15 1 0.000000674 -0.000002475 0.000002815 16 1 0.000000092 0.000000095 0.000002336 17 1 -0.000000071 -0.000000963 0.000000736 18 8 0.000039075 -0.000043155 0.000010136 19 8 -0.000034681 0.000004093 0.000009480 20 6 0.000001262 0.000035421 -0.000032271 21 1 0.000011005 0.000000549 0.000007174 22 1 -0.000000082 -0.000011066 -0.000006560 23 1 -0.000002937 0.000001305 -0.000002613 24 1 0.000004990 0.000012917 0.000001114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043155 RMS 0.000011225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044579 RMS 0.000005388 Search for a saddle point. Step number 20 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03580 0.00063 0.00118 0.00281 0.00300 Eigenvalues --- 0.00587 0.00699 0.00789 0.00978 0.01141 Eigenvalues --- 0.01643 0.01741 0.01836 0.01956 0.02817 Eigenvalues --- 0.03180 0.03564 0.03919 0.04138 0.04226 Eigenvalues --- 0.04329 0.04584 0.04838 0.04856 0.05411 Eigenvalues --- 0.06241 0.06631 0.06755 0.08034 0.08362 Eigenvalues --- 0.08746 0.09298 0.09781 0.10234 0.10682 Eigenvalues --- 0.11594 0.12494 0.14161 0.14624 0.18316 Eigenvalues --- 0.19341 0.19684 0.22178 0.24062 0.25960 Eigenvalues --- 0.26983 0.27657 0.28651 0.28879 0.29533 Eigenvalues --- 0.29926 0.30360 0.30947 0.31200 0.31371 Eigenvalues --- 0.31674 0.32250 0.33328 0.33551 0.35431 Eigenvalues --- 0.35580 0.35648 0.36713 0.38799 0.41652 Eigenvalues --- 0.58595 Eigenvectors required to have negative eigenvalues: R5 D59 D62 D58 D64 1 -0.70680 -0.21891 0.21206 -0.20536 0.19729 R19 A50 R14 D65 D31 1 -0.17968 -0.14313 0.13776 -0.13679 0.13054 RFO step: Lambda0=9.490984769D-10 Lambda=-7.72817299D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048730 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83900 -0.00002 0.00000 -0.00009 -0.00009 2.83891 R2 2.91337 0.00000 0.00000 0.00001 0.00001 2.91338 R3 2.07242 0.00000 0.00000 0.00000 0.00000 2.07243 R4 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 R5 4.39858 -0.00001 0.00000 0.00019 0.00019 4.39878 R6 2.06046 0.00000 0.00000 0.00000 0.00000 2.06046 R7 2.84462 0.00000 0.00000 -0.00003 -0.00003 2.84459 R8 2.84932 0.00000 0.00000 0.00000 0.00000 2.84932 R9 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R10 2.52613 0.00001 0.00000 0.00002 0.00002 2.52615 R11 2.07654 0.00000 0.00000 0.00000 0.00000 2.07653 R12 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 R13 5.80545 0.00000 0.00000 -0.00328 -0.00328 5.80217 R14 2.57415 0.00001 0.00000 -0.00002 -0.00002 2.57413 R15 2.64556 -0.00002 0.00000 -0.00010 -0.00010 2.64545 R16 2.04107 0.00001 0.00000 0.00003 0.00003 2.04110 R17 2.62278 0.00001 0.00000 0.00005 0.00005 2.62283 R18 2.03689 0.00000 0.00000 0.00000 0.00000 2.03689 R19 4.58535 0.00000 0.00000 0.00088 0.00088 4.58623 R20 2.85151 0.00000 0.00000 0.00002 0.00002 2.85152 R21 2.05902 0.00000 0.00000 0.00000 0.00000 2.05902 R22 2.08553 0.00000 0.00000 -0.00001 -0.00001 2.08552 R23 2.09292 0.00000 0.00000 0.00001 0.00001 2.09293 R24 2.68958 0.00004 0.00000 0.00030 0.00030 2.68988 R25 2.69636 -0.00002 0.00000 -0.00016 -0.00016 2.69620 R26 2.08547 0.00000 0.00000 -0.00001 -0.00001 2.08546 R27 2.06430 0.00001 0.00000 0.00005 0.00005 2.06435 A1 1.97274 0.00000 0.00000 0.00004 0.00004 1.97277 A2 1.92012 0.00000 0.00000 -0.00012 -0.00012 1.92000 A3 1.90010 0.00000 0.00000 0.00002 0.00002 1.90012 A4 1.92775 0.00000 0.00000 0.00009 0.00009 1.92784 A5 1.89085 0.00000 0.00000 -0.00002 -0.00002 1.89083 A6 1.84759 0.00000 0.00000 0.00000 0.00000 1.84759 A7 1.87678 0.00000 0.00000 -0.00005 -0.00005 1.87673 A8 2.01508 0.00000 0.00000 -0.00005 -0.00005 2.01502 A9 2.04974 0.00000 0.00000 0.00002 0.00002 2.04976 A10 1.56832 0.00000 0.00000 -0.00003 -0.00003 1.56829 A11 1.85430 0.00000 0.00000 0.00009 0.00009 1.85439 A12 2.01785 0.00000 0.00000 0.00002 0.00002 2.01787 A13 2.04016 0.00000 0.00000 -0.00001 -0.00001 2.04015 A14 2.16142 0.00000 0.00000 0.00001 0.00001 2.16143 A15 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A16 1.96382 0.00000 0.00000 0.00001 0.00001 1.96383 A17 1.91639 0.00000 0.00000 0.00001 0.00001 1.91641 A18 1.91431 0.00000 0.00000 -0.00001 -0.00001 1.91429 A19 1.90684 0.00000 0.00000 -0.00001 -0.00001 1.90683 A20 1.91368 0.00000 0.00000 0.00002 0.00002 1.91370 A21 1.84503 0.00000 0.00000 -0.00003 -0.00003 1.84500 A22 2.24103 0.00000 0.00000 0.00059 0.00059 2.24162 A23 1.96914 0.00000 0.00000 -0.00010 -0.00010 1.96904 A24 1.72465 0.00000 0.00000 -0.00025 -0.00025 1.72440 A25 1.48009 0.00000 0.00000 0.00010 0.00010 1.48020 A26 1.89711 0.00000 0.00000 0.00009 0.00009 1.89719 A27 2.23245 0.00000 0.00000 -0.00001 -0.00001 2.23244 A28 2.03594 0.00000 0.00000 0.00004 0.00004 2.03598 A29 1.91878 0.00001 0.00000 0.00004 0.00004 1.91882 A30 2.29981 -0.00001 0.00000 -0.00010 -0.00010 2.29970 A31 2.04352 0.00000 0.00000 -0.00003 -0.00003 2.04350 A32 1.39075 0.00000 0.00000 -0.00021 -0.00021 1.39054 A33 2.15875 0.00000 0.00000 -0.00001 -0.00001 2.15875 A34 2.08922 0.00000 0.00000 -0.00001 -0.00001 2.08921 A35 2.03521 0.00000 0.00000 0.00001 0.00001 2.03522 A36 1.97715 0.00000 0.00000 -0.00004 -0.00004 1.97711 A37 1.92964 0.00000 0.00000 0.00002 0.00002 1.92965 A38 1.92577 0.00000 0.00000 0.00001 0.00001 1.92577 A39 1.91143 0.00000 0.00000 0.00004 0.00004 1.91147 A40 1.89878 0.00000 0.00000 -0.00001 -0.00001 1.89877 A41 1.81381 0.00000 0.00000 -0.00001 -0.00001 1.81381 A42 1.83457 -0.00001 0.00000 0.00001 0.00001 1.83458 A43 1.80902 0.00000 0.00000 0.00017 0.00016 1.80918 A44 1.87206 0.00000 0.00000 0.00006 0.00006 1.87213 A45 1.91427 0.00000 0.00000 -0.00005 -0.00005 1.91422 A46 1.91985 0.00000 0.00000 -0.00004 -0.00004 1.91981 A47 1.90918 0.00000 0.00000 0.00007 0.00007 1.90925 A48 1.90941 0.00000 0.00000 -0.00004 -0.00004 1.90937 A49 1.93786 0.00000 0.00000 -0.00001 -0.00001 1.93785 A50 1.48289 -0.00001 0.00000 -0.00037 -0.00037 1.48253 A51 1.62013 0.00000 0.00000 0.00059 0.00059 1.62072 D1 -1.25607 0.00000 0.00000 -0.00008 -0.00008 -1.25615 D2 -2.97491 0.00000 0.00000 0.00001 0.00001 -2.97490 D3 0.83208 0.00000 0.00000 0.00002 0.00002 0.83209 D4 0.90782 0.00000 0.00000 -0.00003 -0.00003 0.90779 D5 -0.81102 0.00000 0.00000 0.00006 0.00006 -0.81096 D6 2.99597 0.00000 0.00000 0.00007 0.00007 2.99603 D7 2.92515 0.00000 0.00000 -0.00008 -0.00008 2.92506 D8 1.20630 0.00000 0.00000 0.00001 0.00001 1.20631 D9 -1.26989 0.00000 0.00000 0.00001 0.00001 -1.26988 D10 -0.68047 0.00000 0.00000 0.00020 0.00020 -0.68027 D11 1.44737 0.00000 0.00000 0.00020 0.00020 1.44757 D12 -2.81557 0.00000 0.00000 0.00017 0.00017 -2.81540 D13 -2.84017 0.00000 0.00000 0.00026 0.00026 -2.83991 D14 -0.71233 0.00000 0.00000 0.00026 0.00026 -0.71207 D15 1.30792 0.00000 0.00000 0.00023 0.00023 1.30815 D16 1.42676 0.00000 0.00000 0.00023 0.00023 1.42699 D17 -2.72858 0.00000 0.00000 0.00023 0.00023 -2.72835 D18 -0.70834 0.00000 0.00000 0.00020 0.00020 -0.70814 D19 -1.24995 -0.00001 0.00000 -0.00002 -0.00002 -1.24997 D20 0.93983 0.00000 0.00000 0.00000 0.00000 0.93983 D21 2.98301 -0.00001 0.00000 0.00002 0.00002 2.98303 D22 1.07034 0.00000 0.00000 -0.00072 -0.00072 1.06962 D23 -0.93082 0.00000 0.00000 -0.00065 -0.00065 -0.93146 D24 -2.95909 0.00000 0.00000 -0.00071 -0.00071 -2.95980 D25 3.10786 0.00000 0.00000 -0.00080 -0.00080 3.10707 D26 1.10671 0.00000 0.00000 -0.00072 -0.00072 1.10598 D27 -0.92157 0.00000 0.00000 -0.00079 -0.00079 -0.92235 D28 -1.13825 -0.00001 0.00000 -0.00077 -0.00077 -1.13902 D29 -3.13941 0.00000 0.00000 -0.00070 -0.00070 -3.14011 D30 1.11551 0.00000 0.00000 -0.00076 -0.00076 1.11475 D31 2.27679 0.00000 0.00000 0.00009 0.00009 2.27688 D32 0.36710 0.00000 0.00000 0.00018 0.00018 0.36728 D33 -1.51786 0.00000 0.00000 0.00009 0.00009 -1.51777 D34 -0.52791 0.00000 0.00000 -0.00022 -0.00022 -0.52813 D35 -2.68088 0.00000 0.00000 -0.00025 -0.00025 -2.68113 D36 1.60563 0.00000 0.00000 -0.00026 -0.00026 1.60538 D37 1.57207 0.00000 0.00000 -0.00021 -0.00021 1.57187 D38 -0.58090 0.00000 0.00000 -0.00024 -0.00024 -0.58113 D39 -2.57757 0.00000 0.00000 -0.00024 -0.00024 -2.57782 D40 -3.00306 0.00000 0.00000 -0.00019 -0.00019 -3.00325 D41 1.12715 0.00000 0.00000 -0.00022 -0.00022 1.12693 D42 -0.86953 0.00000 0.00000 -0.00022 -0.00022 -0.86975 D43 -2.86078 0.00000 0.00000 -0.00022 -0.00022 -2.86101 D44 1.28916 0.00000 0.00000 -0.00024 -0.00024 1.28892 D45 -0.72533 0.00000 0.00000 -0.00022 -0.00022 -0.72554 D46 0.29185 0.00000 0.00000 -0.00019 -0.00019 0.29166 D47 -1.84140 0.00000 0.00000 -0.00020 -0.00020 -1.84160 D48 2.42730 0.00000 0.00000 -0.00018 -0.00018 2.42712 D49 0.00382 0.00000 0.00000 -0.00005 -0.00005 0.00377 D50 -3.13580 0.00000 0.00000 -0.00003 -0.00003 -3.13583 D51 -3.12649 0.00000 0.00000 -0.00001 -0.00001 -3.12650 D52 0.01708 0.00000 0.00000 0.00001 0.00001 0.01708 D53 0.72369 0.00001 0.00000 -0.00019 -0.00019 0.72350 D54 -1.72652 0.00000 0.00000 0.00004 0.00004 -1.72647 D55 1.18384 0.00000 0.00000 -0.00045 -0.00045 1.18339 D56 0.16784 -0.00001 0.00000 -0.00026 -0.00026 0.16758 D57 3.07820 -0.00001 0.00000 -0.00075 -0.00075 3.07745 D58 2.78127 0.00000 0.00000 0.00000 0.00000 2.78127 D59 -0.59156 0.00000 0.00000 -0.00050 -0.00050 -0.59205 D60 2.15126 0.00000 0.00000 -0.00046 -0.00046 2.15080 D61 0.09471 0.00000 0.00000 -0.00026 -0.00026 0.09445 D62 -2.58586 0.00000 0.00000 -0.00046 -0.00046 -2.58632 D63 0.36754 0.00000 0.00000 0.00017 0.00017 0.36771 D64 2.37491 0.00000 0.00000 0.00012 0.00012 2.37503 D65 -1.33012 0.00000 0.00000 0.00040 0.00040 -1.32972 D66 -0.35473 0.00000 0.00000 0.00062 0.00062 -0.35411 D67 2.98004 0.00001 0.00000 0.00104 0.00104 2.98109 D68 -0.88903 0.00000 0.00000 -0.00065 -0.00065 -0.88968 D69 0.10078 0.00000 0.00000 0.00024 0.00024 0.10102 D70 2.26373 0.00000 0.00000 0.00027 0.00027 2.26399 D71 -2.04772 0.00000 0.00000 0.00027 0.00027 -2.04745 D72 -3.04273 0.00000 0.00000 0.00022 0.00022 -3.04251 D73 -0.87978 0.00000 0.00000 0.00025 0.00025 -0.87954 D74 1.09196 0.00000 0.00000 0.00025 0.00025 1.09221 D75 -0.31364 0.00000 0.00000 0.00065 0.00065 -0.31300 D76 1.75816 0.00000 0.00000 0.00075 0.00075 1.75891 D77 -2.38881 0.00000 0.00000 0.00068 0.00068 -2.38814 D78 0.40733 0.00000 0.00000 -0.00079 -0.00079 0.40654 D79 -1.66777 -0.00001 0.00000 -0.00081 -0.00081 -1.66857 D80 2.48922 0.00000 0.00000 -0.00082 -0.00082 2.48840 D81 0.65476 0.00000 0.00000 0.00018 0.00018 0.65494 D82 -1.39737 -0.00001 0.00000 0.00015 0.00015 -1.39722 D83 2.77696 0.00000 0.00000 0.00009 0.00009 2.77705 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002176 0.001800 NO RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-3.816642D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.875891 0.203922 1.574375 2 6 0 0.774805 -1.072783 0.789091 3 6 0 2.207706 1.107065 -0.385589 4 6 0 1.207961 1.427179 0.696764 5 1 0 -0.051462 0.374395 2.134433 6 1 0 1.672264 0.094373 2.334393 7 1 0 0.288713 1.816297 0.237360 8 1 0 1.593266 2.240870 1.326653 9 6 0 -1.192006 -0.978429 -0.452315 10 6 0 -1.208922 0.056933 -1.337330 11 1 0 2.696758 1.951789 -0.870413 12 1 0 0.384325 -1.930519 1.337424 13 6 0 2.507063 -0.135019 -0.778777 14 6 0 1.877255 -1.373743 -0.190670 15 1 0 1.506759 -2.020829 -1.004286 16 1 0 2.667460 -1.980287 0.293382 17 1 0 3.245340 -0.289218 -1.565138 18 8 0 -2.087366 -0.695972 0.586102 19 8 0 -1.929209 1.119328 -0.809234 20 6 0 -2.733938 0.512031 0.200351 21 1 0 -0.634890 0.248380 -2.229324 22 1 0 -0.998506 -2.021563 -0.654931 23 1 0 -3.731078 0.283916 -0.213845 24 1 0 -2.810045 1.185157 1.057359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502287 0.000000 3 C 2.535913 2.860912 0.000000 4 C 1.541696 2.538889 1.507797 0.000000 5 H 1.096681 2.141724 3.462825 2.182062 0.000000 6 H 1.106273 2.134395 2.951363 2.161892 1.757733 7 H 2.175347 2.981186 2.138600 1.098854 2.407008 8 H 2.173741 3.455307 2.143554 1.098779 2.615601 9 C 3.127558 2.327731 3.988957 3.587084 3.134044 10 C 3.584142 3.119791 3.698910 3.443317 3.673368 11 H 3.513913 3.949164 1.089856 2.224360 4.366919 12 H 2.203094 1.090346 3.939595 3.516100 2.477451 13 C 2.883215 2.517604 1.336781 2.511046 3.910543 14 C 2.570436 1.505292 2.510298 3.013413 3.490277 15 H 3.463669 2.156560 3.264634 3.856373 4.244609 16 H 3.101843 2.156718 3.194388 3.728764 4.040610 17 H 3.964091 3.501416 2.101814 3.494729 4.999611 18 O 3.250752 2.893996 4.758442 3.921632 2.772710 19 O 3.793170 3.830363 4.158569 3.493513 3.570159 20 C 3.874756 3.894807 5.011710 4.077068 3.309878 21 H 4.092989 3.583789 3.495290 3.653444 4.404389 22 H 3.665509 2.475887 4.487834 4.311542 3.797112 23 H 4.942499 4.811392 5.998019 5.150764 4.366024 24 H 3.849188 4.245162 5.221687 4.041407 3.070375 6 7 8 9 10 6 H 0.000000 7 H 3.045781 0.000000 8 H 2.372600 1.751765 0.000000 9 C 4.137715 3.237078 4.613714 0.000000 10 C 4.667353 2.796055 4.440568 1.362172 0.000000 11 H 3.843223 2.654091 2.475553 4.887071 4.366099 12 H 2.598639 3.906138 4.343057 2.567968 3.693604 13 C 3.231306 3.124299 3.303439 3.808021 3.762628 14 C 2.928025 3.589293 3.930439 3.105655 3.589728 15 H 3.955787 4.212939 4.858276 2.945267 3.435540 16 H 3.075769 4.480583 4.476574 4.056508 4.672881 17 H 4.222328 4.052633 4.182481 4.626384 4.473496 18 O 4.220899 3.475467 4.766604 1.399914 2.244576 19 O 4.889123 2.549569 4.269391 2.251986 1.387942 20 C 4.913571 3.292248 4.793968 2.241651 2.212973 21 H 5.116072 3.065279 4.645392 2.230068 1.077877 22 H 4.532798 4.145152 5.367709 1.080104 2.197746 23 H 5.977085 4.325563 5.878048 2.845571 2.770381 24 H 4.786618 3.266961 4.536099 3.094878 3.093706 11 12 13 14 15 11 H 0.000000 12 H 5.029335 0.000000 13 C 2.097415 3.494015 0.000000 14 C 3.491819 2.207693 1.508962 0.000000 15 H 4.149182 2.598387 2.146565 1.103611 0.000000 16 H 4.100793 2.511016 2.140156 1.107532 1.741497 17 H 2.409501 4.393648 1.089584 2.221940 2.517081 18 O 5.658614 2.863189 4.825592 4.096458 4.147567 19 O 4.700670 4.388866 4.610295 4.592079 4.658809 20 C 5.719431 4.120989 5.370796 4.997213 5.084293 21 H 3.980969 4.302103 3.481802 3.619152 3.352117 22 H 5.430371 2.426930 3.982888 2.984159 2.529506 23 H 6.673077 4.924094 6.277664 5.848228 5.776815 24 H 5.884632 4.471004 5.778053 5.484188 5.758777 16 17 18 19 20 16 H 0.000000 17 H 2.578325 0.000000 18 O 4.933915 5.764637 0.000000 19 O 5.652675 5.415842 2.295058 0.000000 20 C 5.949403 6.285755 1.423422 1.426765 0.000000 21 H 4.715561 3.973202 3.305769 2.109613 3.221620 22 H 3.786859 4.673299 2.117302 3.279514 3.187841 23 H 6.806261 7.129158 2.074099 2.073435 1.103578 24 H 6.372343 6.761579 2.069540 2.065036 1.092407 21 22 23 24 21 H 0.000000 22 H 2.786318 0.000000 23 H 3.694564 3.602325 0.000000 24 H 4.051065 4.061608 1.810109 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935259 -0.132672 1.534270 2 6 0 -0.847640 1.104189 0.686118 3 6 0 -2.155857 -1.185393 -0.423477 4 6 0 -1.189343 -1.411472 0.711508 5 1 0 -0.025507 -0.239335 2.137331 6 1 0 -1.764532 -0.013104 2.256662 7 1 0 -0.239561 -1.789817 0.308705 8 1 0 -1.570757 -2.204867 1.369050 9 6 0 1.169026 1.017892 -0.473167 10 6 0 1.257183 -0.060898 -1.300182 11 1 0 -2.595506 -2.071741 -0.880512 12 1 0 -0.509401 2.003196 1.202098 13 6 0 -2.482489 0.022586 -0.893672 14 6 0 -1.920122 1.312713 -0.349356 15 1 0 -1.540389 1.929712 -1.181865 16 1 0 -2.749604 1.914091 0.071277 17 1 0 -3.193873 0.108185 -1.714525 18 8 0 2.031733 0.823246 0.612010 19 8 0 1.992532 -1.066974 -0.689074 20 6 0 2.734851 -0.378537 0.316250 21 1 0 0.726065 -0.319684 -2.201715 22 1 0 0.947470 2.041177 -0.738540 23 1 0 3.739097 -0.135676 -0.071556 24 1 0 2.800280 -1.002768 1.210346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9069819 0.7938995 0.7538722 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 636.2796405276 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 191 RedAO= T EigKep= 2.16D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000062 -0.000031 -0.000008 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7852 S= 0.5174 Keep R1 and R2 ints in memory in canonical form, NReq=339896865. 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(UB3LYP) = -501.083011156 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7852 S= 0.5174 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7852, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000723 0.000004531 0.000002354 2 6 -0.000000463 -0.000005535 0.000000472 3 6 0.000000679 -0.000002946 0.000000400 4 6 -0.000001080 0.000000819 -0.000000641 5 1 -0.000001545 0.000000887 0.000000451 6 1 -0.000000669 0.000001703 0.000000811 7 1 -0.000000044 0.000000152 -0.000000228 8 1 0.000000319 0.000000565 -0.000000703 9 6 0.000005567 0.000001946 0.000004817 10 6 -0.000004358 0.000000888 -0.000000909 11 1 0.000000475 -0.000000404 0.000000408 12 1 -0.000001197 -0.000001268 -0.000000249 13 6 -0.000000485 0.000001397 0.000001355 14 6 0.000001350 0.000000498 0.000000264 15 1 0.000000496 -0.000000317 0.000000967 16 1 0.000000037 0.000000426 0.000001837 17 1 0.000000804 -0.000000753 0.000001386 18 8 -0.000017122 0.000016361 -0.000010928 19 8 0.000017298 0.000004655 -0.000010307 20 6 0.000001639 -0.000020942 0.000012991 21 1 -0.000004591 -0.000001026 -0.000003345 22 1 0.000003180 0.000001047 0.000002671 23 1 -0.000000475 -0.000001832 -0.000000140 24 1 -0.000000538 -0.000000853 -0.000003733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020942 RMS 0.000005220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019488 RMS 0.000002307 Search for a saddle point. Step number 21 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03561 0.00026 0.00093 0.00265 0.00299 Eigenvalues --- 0.00642 0.00691 0.00776 0.00975 0.01143 Eigenvalues --- 0.01639 0.01737 0.01837 0.01956 0.02819 Eigenvalues --- 0.03176 0.03563 0.03927 0.04138 0.04221 Eigenvalues --- 0.04301 0.04584 0.04836 0.04857 0.05409 Eigenvalues --- 0.06245 0.06649 0.06761 0.08038 0.08361 Eigenvalues --- 0.08743 0.09295 0.09797 0.10235 0.10687 Eigenvalues --- 0.11594 0.12493 0.14157 0.14633 0.18318 Eigenvalues --- 0.19346 0.19739 0.22181 0.24093 0.25960 Eigenvalues --- 0.26986 0.27662 0.28665 0.28885 0.29533 Eigenvalues --- 0.29930 0.30362 0.30983 0.31201 0.31371 Eigenvalues --- 0.31674 0.32248 0.33329 0.33551 0.35431 Eigenvalues --- 0.35580 0.35648 0.36737 0.38802 0.41653 Eigenvalues --- 0.58594 Eigenvectors required to have negative eigenvalues: R5 D59 D62 D58 D64 1 -0.70604 -0.22171 0.21177 -0.20489 0.19430 R19 A50 D65 R14 D31 1 -0.17091 -0.14432 -0.13987 0.13791 0.13100 RFO step: Lambda0=1.023311297D-11 Lambda=-1.21985499D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016420 RMS(Int)= 0.00000002 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 2.83891 0.00000 0.00000 0.00003 0.00003 2.83894 R2 2.91338 0.00000 0.00000 0.00001 0.00001 2.91339 R3 2.07243 0.00000 0.00000 0.00001 0.00001 2.07243 R4 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 R5 4.39878 0.00000 0.00000 -0.00001 -0.00001 4.39877 R6 2.06046 0.00000 0.00000 0.00000 0.00000 2.06046 R7 2.84459 0.00000 0.00000 0.00000 0.00000 2.84459 R8 2.84932 0.00000 0.00000 0.00000 0.00000 2.84932 R9 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R10 2.52615 0.00000 0.00000 -0.00001 -0.00001 2.52614 R11 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 R12 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 R13 5.80217 0.00000 0.00000 -0.00130 -0.00130 5.80087 R14 2.57413 0.00000 0.00000 -0.00001 -0.00001 2.57413 R15 2.64545 0.00000 0.00000 0.00001 0.00001 2.64547 R16 2.04110 0.00000 0.00000 -0.00001 -0.00001 2.04109 R17 2.62283 -0.00001 0.00000 -0.00004 -0.00004 2.62279 R18 2.03689 0.00000 0.00000 0.00000 0.00000 2.03689 R19 4.58623 0.00000 0.00000 -0.00017 -0.00017 4.58606 R20 2.85152 0.00000 0.00000 -0.00001 -0.00001 2.85152 R21 2.05902 0.00000 0.00000 0.00000 0.00000 2.05902 R22 2.08552 0.00000 0.00000 0.00000 0.00000 2.08552 R23 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 R24 2.68988 -0.00002 0.00000 -0.00013 -0.00013 2.68975 R25 2.69620 0.00001 0.00000 0.00012 0.00012 2.69631 R26 2.08546 0.00000 0.00000 0.00000 0.00000 2.08546 R27 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 A1 1.97277 0.00000 0.00000 0.00000 0.00000 1.97277 A2 1.92000 0.00000 0.00000 -0.00001 -0.00001 1.92000 A3 1.90012 0.00000 0.00000 0.00002 0.00002 1.90013 A4 1.92784 0.00000 0.00000 -0.00001 -0.00001 1.92783 A5 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A6 1.84759 0.00000 0.00000 0.00000 0.00000 1.84759 A7 1.87673 0.00000 0.00000 -0.00003 -0.00003 1.87670 A8 2.01502 0.00000 0.00000 0.00002 0.00002 2.01504 A9 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 A10 1.56829 0.00000 0.00000 -0.00003 -0.00003 1.56825 A11 1.85439 0.00000 0.00000 0.00003 0.00003 1.85442 A12 2.01787 0.00000 0.00000 0.00000 0.00000 2.01787 A13 2.04015 0.00000 0.00000 -0.00001 -0.00001 2.04014 A14 2.16143 0.00000 0.00000 0.00001 0.00001 2.16144 A15 2.08156 0.00000 0.00000 0.00000 0.00000 2.08155 A16 1.96383 0.00000 0.00000 0.00001 0.00001 1.96384 A17 1.91641 0.00000 0.00000 0.00001 0.00001 1.91641 A18 1.91429 0.00000 0.00000 0.00000 0.00000 1.91429 A19 1.90683 0.00000 0.00000 -0.00001 -0.00001 1.90683 A20 1.91370 0.00000 0.00000 -0.00002 -0.00002 1.91368 A21 1.84500 0.00000 0.00000 0.00000 0.00000 1.84501 A22 2.24162 0.00000 0.00000 0.00006 0.00006 2.24168 A23 1.96904 0.00000 0.00000 0.00009 0.00009 1.96913 A24 1.72440 0.00000 0.00000 0.00000 0.00000 1.72440 A25 1.48020 0.00000 0.00000 -0.00002 -0.00002 1.48017 A26 1.89719 0.00000 0.00000 -0.00002 -0.00002 1.89717 A27 2.23244 0.00000 0.00000 0.00001 0.00001 2.23244 A28 2.03598 0.00000 0.00000 -0.00002 -0.00002 2.03596 A29 1.91882 0.00000 0.00000 0.00002 0.00002 1.91884 A30 2.29970 0.00000 0.00000 0.00005 0.00005 2.29976 A31 2.04350 0.00000 0.00000 -0.00002 -0.00002 2.04348 A32 1.39054 0.00000 0.00000 0.00005 0.00005 1.39059 A33 2.15875 0.00000 0.00000 0.00000 0.00000 2.15874 A34 2.08921 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.03522 0.00000 0.00000 0.00000 0.00000 2.03523 A36 1.97711 0.00000 0.00000 0.00000 0.00000 1.97711 A37 1.92965 0.00000 0.00000 0.00000 0.00000 1.92966 A38 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A39 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A40 1.89877 0.00000 0.00000 -0.00001 -0.00001 1.89876 A41 1.81381 0.00000 0.00000 0.00001 0.00001 1.81381 A42 1.83458 0.00000 0.00000 0.00007 0.00007 1.83465 A43 1.80918 0.00000 0.00000 0.00000 0.00000 1.80918 A44 1.87213 0.00000 0.00000 0.00002 0.00002 1.87215 A45 1.91422 0.00000 0.00000 0.00001 0.00001 1.91424 A46 1.91981 0.00000 0.00000 0.00003 0.00003 1.91985 A47 1.90925 0.00000 0.00000 0.00001 0.00001 1.90926 A48 1.90937 0.00000 0.00000 -0.00006 -0.00006 1.90932 A49 1.93785 0.00000 0.00000 -0.00002 -0.00002 1.93783 A50 1.48253 0.00000 0.00000 0.00005 0.00005 1.48257 A51 1.62072 0.00000 0.00000 0.00026 0.00026 1.62097 D1 -1.25615 0.00000 0.00000 -0.00004 -0.00004 -1.25619 D2 -2.97490 0.00000 0.00000 0.00000 0.00000 -2.97490 D3 0.83209 0.00000 0.00000 -0.00003 -0.00003 0.83207 D4 0.90779 0.00000 0.00000 -0.00006 -0.00006 0.90773 D5 -0.81096 0.00000 0.00000 -0.00002 -0.00002 -0.81098 D6 2.99603 0.00000 0.00000 -0.00005 -0.00005 2.99599 D7 2.92506 0.00000 0.00000 -0.00006 -0.00006 2.92501 D8 1.20631 0.00000 0.00000 -0.00001 -0.00001 1.20630 D9 -1.26988 0.00000 0.00000 -0.00004 -0.00004 -1.26992 D10 -0.68027 0.00000 0.00000 0.00007 0.00007 -0.68020 D11 1.44757 0.00000 0.00000 0.00008 0.00008 1.44765 D12 -2.81540 0.00000 0.00000 0.00009 0.00009 -2.81531 D13 -2.83991 0.00000 0.00000 0.00009 0.00009 -2.83982 D14 -0.71207 0.00000 0.00000 0.00010 0.00010 -0.71197 D15 1.30815 0.00000 0.00000 0.00011 0.00011 1.30825 D16 1.42699 0.00000 0.00000 0.00009 0.00009 1.42708 D17 -2.72835 0.00000 0.00000 0.00010 0.00010 -2.72825 D18 -0.70814 0.00000 0.00000 0.00011 0.00011 -0.70803 D19 -1.24997 0.00000 0.00000 -0.00015 -0.00015 -1.25012 D20 0.93983 0.00000 0.00000 -0.00016 -0.00016 0.93967 D21 2.98303 0.00000 0.00000 -0.00017 -0.00017 2.98287 D22 1.06962 0.00000 0.00000 0.00005 0.00005 1.06968 D23 -0.93146 0.00000 0.00000 0.00004 0.00004 -0.93142 D24 -2.95980 0.00000 0.00000 0.00007 0.00007 -2.95973 D25 3.10707 0.00000 0.00000 0.00006 0.00006 3.10713 D26 1.10598 0.00000 0.00000 0.00005 0.00005 1.10603 D27 -0.92235 0.00000 0.00000 0.00008 0.00008 -0.92228 D28 -1.13902 0.00000 0.00000 0.00005 0.00005 -1.13897 D29 -3.14011 0.00000 0.00000 0.00004 0.00004 -3.14007 D30 1.11475 0.00000 0.00000 0.00007 0.00007 1.11481 D31 2.27688 0.00000 0.00000 -0.00006 -0.00006 2.27683 D32 0.36728 0.00000 0.00000 -0.00001 -0.00001 0.36727 D33 -1.51777 0.00000 0.00000 -0.00003 -0.00003 -1.51780 D34 -0.52813 0.00000 0.00000 -0.00005 -0.00005 -0.52817 D35 -2.68113 0.00000 0.00000 -0.00005 -0.00005 -2.68118 D36 1.60538 0.00000 0.00000 -0.00006 -0.00006 1.60532 D37 1.57187 0.00000 0.00000 -0.00006 -0.00006 1.57181 D38 -0.58113 0.00000 0.00000 -0.00006 -0.00006 -0.58120 D39 -2.57782 0.00000 0.00000 -0.00007 -0.00007 -2.57788 D40 -3.00325 0.00000 0.00000 -0.00008 -0.00008 -3.00334 D41 1.12693 0.00000 0.00000 -0.00009 -0.00009 1.12684 D42 -0.86975 0.00000 0.00000 -0.00009 -0.00009 -0.86984 D43 -2.86101 0.00000 0.00000 -0.00006 -0.00006 -2.86107 D44 1.28892 0.00000 0.00000 -0.00007 -0.00007 1.28884 D45 -0.72554 0.00000 0.00000 -0.00007 -0.00007 -0.72561 D46 0.29166 0.00000 0.00000 -0.00005 -0.00005 0.29161 D47 -1.84160 0.00000 0.00000 -0.00006 -0.00006 -1.84167 D48 2.42712 0.00000 0.00000 -0.00006 -0.00006 2.42707 D49 0.00377 0.00000 0.00000 -0.00002 -0.00002 0.00375 D50 -3.13583 0.00000 0.00000 -0.00001 -0.00001 -3.13584 D51 -3.12650 0.00000 0.00000 -0.00001 -0.00001 -3.12651 D52 0.01708 0.00000 0.00000 0.00000 0.00000 0.01708 D53 0.72350 0.00000 0.00000 0.00030 0.00030 0.72381 D54 -1.72647 0.00000 0.00000 0.00016 0.00016 -1.72631 D55 1.18339 0.00000 0.00000 0.00045 0.00045 1.18384 D56 0.16758 0.00001 0.00000 0.00020 0.00020 0.16778 D57 3.07745 0.00000 0.00000 0.00048 0.00048 3.07793 D58 2.78127 0.00000 0.00000 0.00011 0.00011 2.78137 D59 -0.59205 0.00000 0.00000 0.00040 0.00040 -0.59165 D60 2.15080 0.00000 0.00000 -0.00022 -0.00022 2.15058 D61 0.09445 0.00000 0.00000 -0.00031 -0.00031 0.09414 D62 -2.58632 0.00000 0.00000 -0.00025 -0.00025 -2.58657 D63 0.36771 0.00000 0.00000 -0.00001 -0.00001 0.36770 D64 2.37503 0.00000 0.00000 0.00009 0.00009 2.37512 D65 -1.32972 0.00000 0.00000 0.00000 0.00000 -1.32972 D66 -0.35411 0.00000 0.00000 0.00003 0.00003 -0.35408 D67 2.98109 0.00000 0.00000 -0.00022 -0.00022 2.98086 D68 -0.88968 0.00000 0.00000 0.00005 0.00005 -0.88964 D69 0.10102 0.00000 0.00000 0.00007 0.00007 0.10109 D70 2.26399 0.00000 0.00000 0.00007 0.00007 2.26407 D71 -2.04745 0.00000 0.00000 0.00008 0.00008 -2.04737 D72 -3.04251 0.00000 0.00000 0.00006 0.00006 -3.04245 D73 -0.87954 0.00000 0.00000 0.00006 0.00006 -0.87947 D74 1.09221 0.00000 0.00000 0.00007 0.00007 1.09228 D75 -0.31300 0.00000 0.00000 0.00034 0.00034 -0.31266 D76 1.75891 0.00000 0.00000 0.00037 0.00037 1.75928 D77 -2.38814 0.00000 0.00000 0.00037 0.00037 -2.38776 D78 0.40654 0.00000 0.00000 -0.00023 -0.00023 0.40631 D79 -1.66857 0.00000 0.00000 -0.00026 -0.00026 -1.66883 D80 2.48840 0.00000 0.00000 -0.00021 -0.00021 2.48819 D81 0.65494 0.00000 0.00000 -0.00010 -0.00010 0.65484 D82 -1.39722 0.00000 0.00000 -0.00011 -0.00011 -1.39733 D83 2.77705 0.00000 0.00000 -0.00007 -0.00007 2.77698 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001063 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-6.094172D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5023 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5417 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1063 -DE/DX = 0.0 ! ! R5 R(2,9) 2.3277 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0903 -DE/DX = 0.0 ! ! R7 R(2,14) 1.5053 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5078 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0899 -DE/DX = 0.0 ! ! R10 R(3,13) 1.3368 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0989 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0988 -DE/DX = 0.0 ! ! R13 R(5,24) 3.0704 -DE/DX = 0.0 ! ! R14 R(9,10) 1.3622 -DE/DX = 0.0 ! ! R15 R(9,18) 1.3999 -DE/DX = 0.0 ! ! R16 R(9,22) 1.0801 -DE/DX = 0.0 ! ! R17 R(10,19) 1.3879 -DE/DX = 0.0 ! ! R18 R(10,21) 1.0779 -DE/DX = 0.0 ! ! R19 R(12,22) 2.4269 -DE/DX = 0.0 ! ! R20 R(13,14) 1.509 -DE/DX = 0.0 ! ! R21 R(13,17) 1.0896 -DE/DX = 0.0 ! ! R22 R(14,15) 1.1036 -DE/DX = 0.0 ! ! R23 R(14,16) 1.1075 -DE/DX = 0.0 ! ! R24 R(18,20) 1.4234 -DE/DX = 0.0 ! ! R25 R(19,20) 1.4268 -DE/DX = 0.0 ! ! R26 R(20,23) 1.1036 -DE/DX = 0.0 ! ! R27 R(20,24) 1.0924 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.0315 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.008 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.8686 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.4571 -DE/DX = 0.0 ! ! A5 A(4,1,6) 108.3364 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.859 -DE/DX = 0.0 ! ! A7 A(1,2,9) 107.5286 -DE/DX = 0.0 ! ! A8 A(1,2,12) 115.4523 -DE/DX = 0.0 ! ! A9 A(1,2,14) 117.4428 -DE/DX = 0.0 ! ! A10 A(9,2,12) 89.8563 -DE/DX = 0.0 ! ! A11 A(9,2,14) 106.2488 -DE/DX = 0.0 ! ! A12 A(12,2,14) 115.6154 -DE/DX = 0.0 ! ! A13 A(4,3,11) 116.8919 -DE/DX = 0.0 ! ! A14 A(4,3,13) 123.8408 -DE/DX = 0.0 ! ! A15 A(11,3,13) 119.2644 -DE/DX = 0.0 ! ! A16 A(1,4,3) 112.5191 -DE/DX = 0.0 ! ! A17 A(1,4,7) 109.8021 -DE/DX = 0.0 ! ! A18 A(1,4,8) 109.681 -DE/DX = 0.0 ! ! A19 A(3,4,7) 109.2533 -DE/DX = 0.0 ! ! A20 A(3,4,8) 109.6468 -DE/DX = 0.0 ! ! A21 A(7,4,8) 105.7109 -DE/DX = 0.0 ! ! A22 A(1,5,24) 128.4353 -DE/DX = 0.0 ! ! A23 A(2,9,10) 112.8177 -DE/DX = 0.0 ! ! A24 A(2,9,18) 98.8006 -DE/DX = 0.0 ! ! A25 A(2,9,22) 84.8091 -DE/DX = 0.0 ! ! A26 A(10,9,18) 108.7012 -DE/DX = 0.0 ! ! A27 A(10,9,22) 127.9092 -DE/DX = 0.0 ! ! A28 A(18,9,22) 116.6533 -DE/DX = 0.0 ! ! A29 A(9,10,19) 109.9402 -DE/DX = 0.0 ! ! A30 A(9,10,21) 131.7632 -DE/DX = 0.0 ! ! A31 A(19,10,21) 117.0838 -DE/DX = 0.0 ! ! A32 A(2,12,22) 79.6721 -DE/DX = 0.0 ! ! A33 A(3,13,14) 123.687 -DE/DX = 0.0 ! ! A34 A(3,13,17) 119.7032 -DE/DX = 0.0 ! ! A35 A(14,13,17) 116.6097 -DE/DX = 0.0 ! ! A36 A(2,14,13) 113.2801 -DE/DX = 0.0 ! ! A37 A(2,14,15) 110.5611 -DE/DX = 0.0 ! ! A38 A(2,14,16) 110.3387 -DE/DX = 0.0 ! ! A39 A(13,14,15) 109.5189 -DE/DX = 0.0 ! ! A40 A(13,14,16) 108.7913 -DE/DX = 0.0 ! ! A41 A(15,14,16) 103.9235 -DE/DX = 0.0 ! ! A42 A(9,18,20) 105.1135 -DE/DX = 0.0 ! ! A43 A(10,19,20) 103.6584 -DE/DX = 0.0 ! ! A44 A(18,20,19) 107.265 -DE/DX = 0.0 ! ! A45 A(18,20,23) 109.677 -DE/DX = 0.0 ! ! A46 A(18,20,24) 109.9973 -DE/DX = 0.0 ! ! A47 A(19,20,23) 109.392 -DE/DX = 0.0 ! ! A48 A(19,20,24) 109.3989 -DE/DX = 0.0 ! ! A49 A(23,20,24) 111.0304 -DE/DX = 0.0 ! ! A50 A(9,22,12) 84.9427 -DE/DX = 0.0 ! ! A51 A(5,24,20) 92.8602 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -71.972 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -170.4493 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 47.6753 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 52.0128 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -46.4645 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) 171.6601 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 167.5937 -DE/DX = 0.0 ! ! D8 D(6,1,2,12) 69.1164 -DE/DX = 0.0 ! ! D9 D(6,1,2,14) -72.759 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -38.9768 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 82.9396 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -161.3106 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -162.7149 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -40.7985 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 74.9514 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 81.7605 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -156.323 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -40.5732 -DE/DX = 0.0 ! ! D19 D(2,1,5,24) -71.6181 -DE/DX = 0.0 ! ! D20 D(4,1,5,24) 53.8483 -DE/DX = 0.0 ! ! D21 D(6,1,5,24) 170.9152 -DE/DX = 0.0 ! ! D22 D(1,2,9,10) 61.2849 -DE/DX = 0.0 ! ! D23 D(1,2,9,18) -53.369 -DE/DX = 0.0 ! ! D24 D(1,2,9,22) -169.5839 -DE/DX = 0.0 ! ! D25 D(12,2,9,10) 178.022 -DE/DX = 0.0 ! ! D26 D(12,2,9,18) 63.3681 -DE/DX = 0.0 ! ! D27 D(12,2,9,22) -52.8468 -DE/DX = 0.0 ! ! D28 D(14,2,9,10) -65.2609 -DE/DX = 0.0 ! ! D29 D(14,2,9,18) -179.9148 -DE/DX = 0.0 ! ! D30 D(14,2,9,22) 63.8703 -DE/DX = 0.0 ! ! D31 D(1,2,12,22) 130.4559 -DE/DX = 0.0 ! ! D32 D(9,2,12,22) 21.0436 -DE/DX = 0.0 ! ! D33 D(14,2,12,22) -86.9617 -DE/DX = 0.0 ! ! D34 D(1,2,14,13) -30.2594 -DE/DX = 0.0 ! ! D35 D(1,2,14,15) -153.6173 -DE/DX = 0.0 ! ! D36 D(1,2,14,16) 91.9813 -DE/DX = 0.0 ! ! D37 D(9,2,14,13) 90.0614 -DE/DX = 0.0 ! ! D38 D(9,2,14,15) -33.2966 -DE/DX = 0.0 ! ! D39 D(9,2,14,16) -147.698 -DE/DX = 0.0 ! ! D40 D(12,2,14,13) -172.0736 -DE/DX = 0.0 ! ! D41 D(12,2,14,15) 64.5684 -DE/DX = 0.0 ! ! D42 D(12,2,14,16) -49.833 -DE/DX = 0.0 ! ! D43 D(11,3,4,1) -163.9236 -DE/DX = 0.0 ! ! D44 D(11,3,4,7) 73.8494 -DE/DX = 0.0 ! ! D45 D(11,3,4,8) -41.5706 -DE/DX = 0.0 ! ! D46 D(13,3,4,1) 16.7109 -DE/DX = 0.0 ! ! D47 D(13,3,4,7) -105.5161 -DE/DX = 0.0 ! ! D48 D(13,3,4,8) 139.0639 -DE/DX = 0.0 ! ! D49 D(4,3,13,14) 0.2159 -DE/DX = 0.0 ! ! D50 D(4,3,13,17) -179.67 -DE/DX = 0.0 ! ! D51 D(11,3,13,14) -179.1354 -DE/DX = 0.0 ! ! D52 D(11,3,13,17) 0.9787 -DE/DX = 0.0 ! ! D53 D(1,5,24,20) 41.4538 -DE/DX = 0.0 ! ! D54 D(2,9,10,19) -98.9196 -DE/DX = 0.0 ! ! D55 D(2,9,10,21) 67.8035 -DE/DX = 0.0 ! ! D56 D(18,9,10,19) 9.6016 -DE/DX = 0.0 ! ! D57 D(18,9,10,21) 176.3247 -DE/DX = 0.0 ! ! D58 D(22,9,10,19) 159.3548 -DE/DX = 0.0 ! ! D59 D(22,9,10,21) -33.9221 -DE/DX = 0.0 ! ! D60 D(2,9,18,20) 123.2319 -DE/DX = 0.0 ! ! D61 D(10,9,18,20) 5.4115 -DE/DX = 0.0 ! ! D62 D(22,9,18,20) -148.1852 -DE/DX = 0.0 ! ! D63 D(2,9,22,12) 21.0681 -DE/DX = 0.0 ! ! D64 D(10,9,22,12) 136.0792 -DE/DX = 0.0 ! ! D65 D(18,9,22,12) -76.1874 -DE/DX = 0.0 ! ! D66 D(9,10,19,20) -20.2893 -DE/DX = 0.0 ! ! D67 D(21,10,19,20) 170.8037 -DE/DX = 0.0 ! ! D68 D(2,12,22,9) -50.975 -DE/DX = 0.0 ! ! D69 D(3,13,14,2) 5.788 -DE/DX = 0.0 ! ! D70 D(3,13,14,15) 129.7172 -DE/DX = 0.0 ! ! D71 D(3,13,14,16) -117.3102 -DE/DX = 0.0 ! ! D72 D(17,13,14,2) -174.3229 -DE/DX = 0.0 ! ! D73 D(17,13,14,15) -50.3937 -DE/DX = 0.0 ! ! D74 D(17,13,14,16) 62.5789 -DE/DX = 0.0 ! ! D75 D(9,18,20,19) -17.9333 -DE/DX = 0.0 ! ! D76 D(9,18,20,23) 100.7781 -DE/DX = 0.0 ! ! D77 D(9,18,20,24) -136.8301 -DE/DX = 0.0 ! ! D78 D(10,19,20,18) 23.2931 -DE/DX = 0.0 ! ! D79 D(10,19,20,23) -95.6022 -DE/DX = 0.0 ! ! D80 D(10,19,20,24) 142.575 -DE/DX = 0.0 ! ! D81 D(18,20,24,5) 37.5255 -DE/DX = 0.0 ! ! D82 D(19,20,24,5) -80.0547 -DE/DX = 0.0 ! ! D83 D(23,20,24,5) 159.1135 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.875891 0.203922 1.574375 2 6 0 0.774805 -1.072783 0.789091 3 6 0 2.207706 1.107065 -0.385589 4 6 0 1.207961 1.427179 0.696764 5 1 0 -0.051462 0.374395 2.134433 6 1 0 1.672264 0.094373 2.334393 7 1 0 0.288713 1.816297 0.237360 8 1 0 1.593266 2.240870 1.326653 9 6 0 -1.192006 -0.978429 -0.452315 10 6 0 -1.208922 0.056933 -1.337330 11 1 0 2.696758 1.951789 -0.870413 12 1 0 0.384325 -1.930519 1.337424 13 6 0 2.507063 -0.135019 -0.778777 14 6 0 1.877255 -1.373743 -0.190670 15 1 0 1.506759 -2.020829 -1.004286 16 1 0 2.667460 -1.980287 0.293382 17 1 0 3.245340 -0.289218 -1.565138 18 8 0 -2.087366 -0.695972 0.586102 19 8 0 -1.929209 1.119328 -0.809234 20 6 0 -2.733938 0.512031 0.200351 21 1 0 -0.634890 0.248380 -2.229324 22 1 0 -0.998506 -2.021563 -0.654931 23 1 0 -3.731078 0.283916 -0.213845 24 1 0 -2.810045 1.185157 1.057359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502287 0.000000 3 C 2.535913 2.860912 0.000000 4 C 1.541696 2.538889 1.507797 0.000000 5 H 1.096681 2.141724 3.462825 2.182062 0.000000 6 H 1.106273 2.134395 2.951363 2.161892 1.757733 7 H 2.175347 2.981186 2.138600 1.098854 2.407008 8 H 2.173741 3.455307 2.143554 1.098779 2.615601 9 C 3.127558 2.327731 3.988957 3.587084 3.134044 10 C 3.584142 3.119791 3.698910 3.443317 3.673368 11 H 3.513913 3.949164 1.089856 2.224360 4.366919 12 H 2.203094 1.090346 3.939595 3.516100 2.477451 13 C 2.883215 2.517604 1.336781 2.511046 3.910543 14 C 2.570436 1.505292 2.510298 3.013413 3.490277 15 H 3.463669 2.156560 3.264634 3.856373 4.244609 16 H 3.101843 2.156718 3.194388 3.728764 4.040610 17 H 3.964091 3.501416 2.101814 3.494729 4.999611 18 O 3.250752 2.893996 4.758442 3.921632 2.772710 19 O 3.793170 3.830363 4.158569 3.493513 3.570159 20 C 3.874756 3.894807 5.011710 4.077068 3.309878 21 H 4.092989 3.583789 3.495290 3.653444 4.404389 22 H 3.665509 2.475887 4.487834 4.311542 3.797112 23 H 4.942499 4.811392 5.998019 5.150764 4.366024 24 H 3.849188 4.245162 5.221687 4.041407 3.070375 6 7 8 9 10 6 H 0.000000 7 H 3.045781 0.000000 8 H 2.372600 1.751765 0.000000 9 C 4.137715 3.237078 4.613714 0.000000 10 C 4.667353 2.796055 4.440568 1.362172 0.000000 11 H 3.843223 2.654091 2.475553 4.887071 4.366099 12 H 2.598639 3.906138 4.343057 2.567968 3.693604 13 C 3.231306 3.124299 3.303439 3.808021 3.762628 14 C 2.928025 3.589293 3.930439 3.105655 3.589728 15 H 3.955787 4.212939 4.858276 2.945267 3.435540 16 H 3.075769 4.480583 4.476574 4.056508 4.672881 17 H 4.222328 4.052633 4.182481 4.626384 4.473496 18 O 4.220899 3.475467 4.766604 1.399914 2.244576 19 O 4.889123 2.549569 4.269391 2.251986 1.387942 20 C 4.913571 3.292248 4.793968 2.241651 2.212973 21 H 5.116072 3.065279 4.645392 2.230068 1.077877 22 H 4.532798 4.145152 5.367709 1.080104 2.197746 23 H 5.977085 4.325563 5.878048 2.845571 2.770381 24 H 4.786618 3.266961 4.536099 3.094878 3.093706 11 12 13 14 15 11 H 0.000000 12 H 5.029335 0.000000 13 C 2.097415 3.494015 0.000000 14 C 3.491819 2.207693 1.508962 0.000000 15 H 4.149182 2.598387 2.146565 1.103611 0.000000 16 H 4.100793 2.511016 2.140156 1.107532 1.741497 17 H 2.409501 4.393648 1.089584 2.221940 2.517081 18 O 5.658614 2.863189 4.825592 4.096458 4.147567 19 O 4.700670 4.388866 4.610295 4.592079 4.658809 20 C 5.719431 4.120989 5.370796 4.997213 5.084293 21 H 3.980969 4.302103 3.481802 3.619152 3.352117 22 H 5.430371 2.426930 3.982888 2.984159 2.529506 23 H 6.673077 4.924094 6.277664 5.848228 5.776815 24 H 5.884632 4.471004 5.778053 5.484188 5.758777 16 17 18 19 20 16 H 0.000000 17 H 2.578325 0.000000 18 O 4.933915 5.764637 0.000000 19 O 5.652675 5.415842 2.295058 0.000000 20 C 5.949403 6.285755 1.423422 1.426765 0.000000 21 H 4.715561 3.973202 3.305769 2.109613 3.221620 22 H 3.786859 4.673299 2.117302 3.279514 3.187841 23 H 6.806261 7.129158 2.074099 2.073435 1.103578 24 H 6.372343 6.761579 2.069540 2.065036 1.092407 21 22 23 24 21 H 0.000000 22 H 2.786318 0.000000 23 H 3.694564 3.602325 0.000000 24 H 4.051065 4.061608 1.810109 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935259 -0.132672 1.534270 2 6 0 -0.847640 1.104189 0.686118 3 6 0 -2.155857 -1.185393 -0.423477 4 6 0 -1.189343 -1.411472 0.711508 5 1 0 -0.025507 -0.239335 2.137331 6 1 0 -1.764532 -0.013104 2.256662 7 1 0 -0.239561 -1.789817 0.308705 8 1 0 -1.570757 -2.204867 1.369050 9 6 0 1.169026 1.017892 -0.473167 10 6 0 1.257183 -0.060898 -1.300182 11 1 0 -2.595506 -2.071741 -0.880512 12 1 0 -0.509401 2.003196 1.202098 13 6 0 -2.482489 0.022586 -0.893672 14 6 0 -1.920122 1.312713 -0.349356 15 1 0 -1.540389 1.929712 -1.181865 16 1 0 -2.749604 1.914091 0.071277 17 1 0 -3.193873 0.108185 -1.714525 18 8 0 2.031733 0.823246 0.612010 19 8 0 1.992532 -1.066974 -0.689074 20 6 0 2.734851 -0.378537 0.316250 21 1 0 0.726065 -0.319684 -2.201715 22 1 0 0.947470 2.041177 -0.738540 23 1 0 3.739097 -0.135676 -0.071556 24 1 0 2.800280 -1.002768 1.210346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9069819 0.7938995 0.7538722 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) (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) Beta Orbitals: 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.18147 -19.17232 -10.29225 -10.23930 -10.23126 Alpha occ. eigenvalues -- -10.18320 -10.18292 -10.17458 -10.17452 -10.17421 Alpha occ. eigenvalues -- -10.17355 -1.10913 -1.01320 -0.82134 -0.76787 Alpha occ. eigenvalues -- -0.73461 -0.72907 -0.64730 -0.61601 -0.61208 Alpha occ. eigenvalues -- -0.58012 -0.53399 -0.51053 -0.48789 -0.48217 Alpha occ. eigenvalues -- -0.45368 -0.44250 -0.43835 -0.41206 -0.40233 Alpha occ. eigenvalues -- -0.39021 -0.38167 -0.37342 -0.37140 -0.35685 Alpha occ. eigenvalues -- -0.34829 -0.33046 -0.31875 -0.30154 -0.23329 Alpha occ. eigenvalues -- -0.21878 -0.15233 Alpha virt. eigenvalues -- 0.03563 0.04360 0.08837 0.10933 0.11913 Alpha virt. eigenvalues -- 0.12477 0.13174 0.14379 0.15113 0.15246 Alpha virt. eigenvalues -- 0.16194 0.17171 0.17874 0.18545 0.19421 Alpha virt. eigenvalues -- 0.20072 0.21846 0.22281 0.23617 0.26003 Alpha virt. eigenvalues -- 0.26373 0.28242 0.32413 0.36443 0.37540 Alpha virt. eigenvalues -- 0.44686 0.46720 0.50147 0.50298 0.51387 Alpha virt. eigenvalues -- 0.54050 0.54576 0.55447 0.57489 0.58288 Alpha virt. eigenvalues -- 0.59337 0.60961 0.62688 0.64597 0.64965 Alpha virt. eigenvalues -- 0.66695 0.69030 0.70153 0.70781 0.74308 Alpha virt. eigenvalues -- 0.74806 0.76238 0.78972 0.79863 0.81920 Alpha virt. eigenvalues -- 0.82625 0.84129 0.84435 0.86146 0.86910 Alpha virt. eigenvalues -- 0.87639 0.88198 0.88864 0.89950 0.91186 Alpha virt. eigenvalues -- 0.93401 0.94901 0.95484 0.96071 0.98999 Alpha virt. eigenvalues -- 0.99869 1.02260 1.05300 1.06063 1.08792 Alpha virt. eigenvalues -- 1.11734 1.13869 1.16450 1.19643 1.21158 Alpha virt. eigenvalues -- 1.28597 1.31052 1.31377 1.39679 1.41335 Alpha virt. eigenvalues -- 1.43089 1.44980 1.47237 1.51093 1.54914 Alpha virt. eigenvalues -- 1.55856 1.59091 1.59647 1.64770 1.70313 Alpha virt. eigenvalues -- 1.73138 1.75040 1.77796 1.85885 1.86896 Alpha virt. eigenvalues -- 1.88597 1.90563 1.92620 1.92930 1.94923 Alpha virt. eigenvalues -- 1.96376 1.96933 1.98205 1.99280 2.00600 Alpha virt. eigenvalues -- 2.03258 2.08143 2.13887 2.14015 2.17011 Alpha virt. eigenvalues -- 2.17740 2.18229 2.20119 2.26499 2.27481 Alpha virt. eigenvalues -- 2.30382 2.35784 2.37141 2.38364 2.42115 Alpha virt. eigenvalues -- 2.43315 2.46501 2.48967 2.50049 2.55072 Alpha virt. eigenvalues -- 2.56432 2.60442 2.62079 2.67650 2.69825 Alpha virt. eigenvalues -- 2.70749 2.73032 2.73983 2.87244 2.89981 Alpha virt. eigenvalues -- 2.91471 3.04511 3.08498 3.94524 4.05119 Alpha virt. eigenvalues -- 4.11804 4.17722 4.24616 4.26071 4.30331 Alpha virt. eigenvalues -- 4.42667 4.44503 4.52179 4.62329 Beta occ. eigenvalues -- -19.17951 -19.17284 -10.29226 -10.24227 -10.22516 Beta occ. eigenvalues -- -10.18369 -10.17510 -10.17449 -10.17406 -10.17352 Beta occ. eigenvalues -- -10.17150 -1.10726 -1.01162 -0.81644 -0.76416 Beta occ. eigenvalues -- -0.73359 -0.72025 -0.64534 -0.61273 -0.60936 Beta occ. eigenvalues -- -0.57066 -0.53230 -0.50746 -0.48528 -0.47710 Beta occ. eigenvalues -- -0.45211 -0.44016 -0.43404 -0.40747 -0.39940 Beta occ. eigenvalues -- -0.38655 -0.37964 -0.37122 -0.36798 -0.35180 Beta occ. eigenvalues -- -0.33996 -0.32873 -0.31511 -0.29990 -0.23237 Beta occ. eigenvalues -- -0.20051 Beta virt. eigenvalues -- -0.03933 0.03664 0.06087 0.09000 0.11057 Beta virt. eigenvalues -- 0.12026 0.12769 0.13440 0.14661 0.15282 Beta virt. eigenvalues -- 0.15527 0.16374 0.17622 0.18021 0.18891 Beta virt. eigenvalues -- 0.19589 0.20231 0.21984 0.22488 0.23720 Beta virt. eigenvalues -- 0.26217 0.27096 0.28788 0.32600 0.36813 Beta virt. eigenvalues -- 0.37927 0.45119 0.47134 0.50311 0.50470 Beta virt. eigenvalues -- 0.52235 0.54186 0.54610 0.55775 0.57989 Beta virt. eigenvalues -- 0.59025 0.59839 0.61204 0.62776 0.65021 Beta virt. eigenvalues -- 0.65448 0.66929 0.69221 0.70400 0.72534 Beta virt. eigenvalues -- 0.74770 0.75266 0.76682 0.79151 0.80222 Beta virt. eigenvalues -- 0.82029 0.82847 0.84299 0.84593 0.86364 Beta virt. eigenvalues -- 0.87054 0.87969 0.88653 0.88929 0.90162 Beta virt. eigenvalues -- 0.91445 0.93617 0.95219 0.95785 0.96526 Beta virt. eigenvalues -- 0.99342 1.00163 1.02827 1.05435 1.06437 Beta virt. eigenvalues -- 1.09030 1.11889 1.14009 1.16648 1.20171 Beta virt. eigenvalues -- 1.21308 1.28670 1.31218 1.31707 1.40220 Beta virt. eigenvalues -- 1.41808 1.43544 1.45598 1.47714 1.51696 Beta virt. eigenvalues -- 1.55187 1.56403 1.59495 1.59980 1.65223 Beta virt. eigenvalues -- 1.70568 1.73373 1.75250 1.78241 1.86346 Beta virt. eigenvalues -- 1.87281 1.89196 1.91510 1.92783 1.93230 Beta virt. eigenvalues -- 1.95516 1.96989 1.97599 1.98295 1.99640 Beta virt. eigenvalues -- 2.01058 2.04295 2.08249 2.14153 2.15007 Beta virt. eigenvalues -- 2.17243 2.18091 2.18966 2.21137 2.27507 Beta virt. eigenvalues -- 2.27954 2.31078 2.36243 2.37498 2.39539 Beta virt. eigenvalues -- 2.42770 2.44108 2.46409 2.49457 2.50330 Beta virt. eigenvalues -- 2.55198 2.56897 2.60737 2.62586 2.68202 Beta virt. eigenvalues -- 2.70139 2.71107 2.73514 2.74122 2.87420 Beta virt. eigenvalues -- 2.90008 2.91630 3.04629 3.08604 3.94853 Beta virt. eigenvalues -- 4.05081 4.12214 4.17969 4.24696 4.26781 Beta virt. eigenvalues -- 4.30500 4.43233 4.44468 4.52714 4.63088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.000087 0.385262 -0.037582 0.363322 0.363290 0.366759 2 C 0.385262 5.225346 -0.012647 -0.033386 -0.036857 -0.048338 3 C -0.037582 -0.012647 4.844122 0.378131 0.004010 -0.002495 4 C 0.363322 -0.033386 0.378131 5.071867 -0.030344 -0.042911 5 H 0.363290 -0.036857 0.004010 -0.030344 0.599998 -0.040950 6 H 0.366759 -0.048338 -0.002495 -0.042911 -0.040950 0.632219 7 H -0.029660 -0.003929 -0.032365 0.351807 -0.005275 0.005336 8 H -0.033956 0.004903 -0.034676 0.360628 -0.000476 -0.006347 9 C -0.004607 0.084842 -0.000953 -0.000196 -0.004175 0.000962 10 C -0.002763 -0.012981 0.000505 0.004571 -0.000766 -0.000057 11 H 0.004610 -0.000165 0.360919 -0.054610 -0.000129 -0.000076 12 H -0.042010 0.351347 0.000343 0.004608 -0.003107 -0.001894 13 C -0.016075 -0.035592 0.713109 -0.034785 0.000309 0.001502 14 C -0.038880 0.364511 -0.034317 -0.031757 0.005145 -0.001968 15 H 0.005226 -0.047379 0.000827 0.000179 -0.000077 -0.000167 16 H -0.002383 -0.031402 -0.002047 0.000925 -0.000266 0.001789 17 H -0.000012 0.004173 -0.039782 0.006417 0.000010 -0.000032 18 O -0.001622 -0.016824 0.000012 -0.000554 0.008269 -0.000003 19 O 0.000452 -0.000254 -0.000072 -0.006064 0.000295 -0.000001 20 C 0.000470 0.001617 -0.000013 0.000251 0.000173 0.000001 21 H -0.000039 0.000054 0.001683 -0.000113 -0.000028 0.000000 22 H 0.001302 -0.029285 -0.000035 -0.000010 0.000308 -0.000065 23 H 0.000013 -0.000035 0.000000 -0.000038 0.000100 0.000000 24 H 0.000089 0.000139 0.000000 0.000431 -0.000406 -0.000002 7 8 9 10 11 12 1 C -0.029660 -0.033956 -0.004607 -0.002763 0.004610 -0.042010 2 C -0.003929 0.004903 0.084842 -0.012981 -0.000165 0.351347 3 C -0.032365 -0.034676 -0.000953 0.000505 0.360919 0.000343 4 C 0.351807 0.360628 -0.000196 0.004571 -0.054610 0.004608 5 H -0.005275 -0.000476 -0.004175 -0.000766 -0.000129 -0.003107 6 H 0.005336 -0.006347 0.000962 -0.000057 -0.000076 -0.001894 7 H 0.576548 -0.037887 0.000335 -0.008006 0.001456 -0.000084 8 H -0.037887 0.616393 0.000054 0.000039 -0.003706 -0.000153 9 C 0.000335 0.000054 4.860555 0.545387 -0.000011 -0.009953 10 C -0.008006 0.000039 0.545387 4.954233 -0.000011 0.001328 11 H 0.001456 -0.003706 -0.000011 -0.000011 0.619924 0.000008 12 H -0.000084 -0.000153 -0.009953 0.001328 0.000008 0.620833 13 C -0.003616 0.002478 -0.001419 0.000983 -0.041201 0.004279 14 C 0.001403 0.000260 -0.011805 -0.001292 0.006726 -0.043695 15 H 0.000106 -0.000013 -0.002468 0.000329 -0.000148 -0.000499 16 H -0.000058 0.000076 0.001193 0.000026 -0.000197 -0.003750 17 H -0.000181 -0.000156 0.000008 -0.000031 -0.009964 -0.000147 18 O 0.000489 -0.000009 0.233528 -0.044938 0.000000 0.001132 19 O 0.016792 0.000060 -0.044545 0.233187 -0.000004 0.000007 20 C 0.000064 -0.000011 -0.062937 -0.052981 0.000000 -0.000139 21 H -0.000753 0.000013 -0.042308 0.372983 0.000011 0.000002 22 H 0.000049 -0.000002 0.363671 -0.045490 0.000000 -0.000728 23 H 0.000179 0.000000 0.008723 0.002260 0.000000 0.000001 24 H -0.000865 -0.000007 0.003545 0.006503 0.000000 0.000000 13 14 15 16 17 18 1 C -0.016075 -0.038880 0.005226 -0.002383 -0.000012 -0.001622 2 C -0.035592 0.364511 -0.047379 -0.031402 0.004173 -0.016824 3 C 0.713109 -0.034317 0.000827 -0.002047 -0.039782 0.000012 4 C -0.034785 -0.031757 0.000179 0.000925 0.006417 -0.000554 5 H 0.000309 0.005145 -0.000077 -0.000266 0.000010 0.008269 6 H 0.001502 -0.001968 -0.000167 0.001789 -0.000032 -0.000003 7 H -0.003616 0.001403 0.000106 -0.000058 -0.000181 0.000489 8 H 0.002478 0.000260 -0.000013 0.000076 -0.000156 -0.000009 9 C -0.001419 -0.011805 -0.002468 0.001193 0.000008 0.233528 10 C 0.000983 -0.001292 0.000329 0.000026 -0.000031 -0.044938 11 H -0.041201 0.006726 -0.000148 -0.000197 -0.009964 0.000000 12 H 0.004279 -0.043695 -0.000499 -0.003750 -0.000147 0.001132 13 C 4.860163 0.368160 -0.034747 -0.034569 0.359679 0.000009 14 C 0.368160 5.069779 0.361711 0.347015 -0.054868 0.000586 15 H -0.034747 0.361711 0.628680 -0.048227 -0.001971 0.000072 16 H -0.034569 0.347015 -0.048227 0.626389 0.000313 -0.000017 17 H 0.359679 -0.054868 -0.001971 0.000313 0.621159 0.000000 18 O 0.000009 0.000586 0.000072 -0.000017 0.000000 8.200929 19 O 0.000026 0.000008 0.000004 0.000000 0.000000 -0.043486 20 C -0.000009 -0.000009 -0.000005 0.000000 0.000000 0.261048 21 H 0.001835 -0.000051 -0.000095 0.000010 0.000007 0.002619 22 H -0.000181 0.000666 0.005588 -0.000414 0.000000 -0.033353 23 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.053531 24 H 0.000000 -0.000003 0.000000 0.000000 0.000000 -0.033358 19 20 21 22 23 24 1 C 0.000452 0.000470 -0.000039 0.001302 0.000013 0.000089 2 C -0.000254 0.001617 0.000054 -0.029285 -0.000035 0.000139 3 C -0.000072 -0.000013 0.001683 -0.000035 0.000000 0.000000 4 C -0.006064 0.000251 -0.000113 -0.000010 -0.000038 0.000431 5 H 0.000295 0.000173 -0.000028 0.000308 0.000100 -0.000406 6 H -0.000001 0.000001 0.000000 -0.000065 0.000000 -0.000002 7 H 0.016792 0.000064 -0.000753 0.000049 0.000179 -0.000865 8 H 0.000060 -0.000011 0.000013 -0.000002 0.000000 -0.000007 9 C -0.044545 -0.062937 -0.042308 0.363671 0.008723 0.003545 10 C 0.233187 -0.052981 0.372983 -0.045490 0.002260 0.006503 11 H -0.000004 0.000000 0.000011 0.000000 0.000000 0.000000 12 H 0.000007 -0.000139 0.000002 -0.000728 0.000001 0.000000 13 C 0.000026 -0.000009 0.001835 -0.000181 0.000000 0.000000 14 C 0.000008 -0.000009 -0.000051 0.000666 0.000002 -0.000003 15 H 0.000004 -0.000005 -0.000095 0.005588 0.000000 0.000000 16 H 0.000000 0.000000 0.000010 -0.000414 0.000000 0.000000 17 H 0.000000 0.000000 0.000007 0.000000 0.000000 0.000000 18 O -0.043486 0.261048 0.002619 -0.033353 -0.053531 -0.033358 19 O 8.159415 0.255490 -0.033357 0.002653 -0.049212 -0.031763 20 C 0.255490 4.659622 0.006256 0.005381 0.353083 0.371281 21 H -0.033357 0.006256 0.523992 0.000782 -0.000176 -0.000173 22 H 0.002653 0.005381 0.000782 0.563377 0.000645 -0.000322 23 H -0.049212 0.353083 -0.000176 0.000645 0.666890 -0.063882 24 H -0.031763 0.371281 -0.000173 -0.000322 -0.063882 0.590434 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.043356 -0.027367 0.000695 0.003892 0.005566 0.004001 2 C -0.027367 0.959644 0.000356 -0.006579 -0.007914 -0.020947 3 C 0.000695 0.000356 0.001626 0.000936 0.000137 -0.001518 4 C 0.003892 -0.006579 0.000936 0.017629 0.003861 -0.008564 5 H 0.005566 -0.007914 0.000137 0.003861 0.013650 -0.008337 6 H 0.004001 -0.020947 -0.001518 -0.008564 -0.008337 0.080386 7 H 0.000083 0.003090 -0.000077 -0.004791 -0.001043 0.000880 8 H 0.000508 0.000195 -0.000324 -0.002333 -0.000304 0.001531 9 C 0.000007 -0.009691 0.000032 -0.000375 0.000684 -0.000100 10 C 0.001029 -0.026680 -0.000420 0.002196 0.000692 -0.000208 11 H -0.000014 -0.000052 0.000424 -0.000146 0.000005 -0.000049 12 H 0.003680 -0.016295 0.000028 0.000246 0.001400 -0.002625 13 C 0.000648 -0.004228 -0.001209 -0.000042 -0.000014 0.000266 14 C 0.001020 -0.020845 0.001002 0.000722 0.000229 -0.001127 15 H 0.000567 -0.016275 0.000046 0.000054 0.000051 -0.000269 16 H -0.000864 -0.015401 -0.000561 -0.000107 -0.000096 0.002019 17 H -0.000021 0.000097 0.000271 0.000002 0.000000 0.000003 18 O 0.000661 -0.007933 -0.000001 0.000115 0.000093 -0.000022 19 O -0.000044 0.001156 0.000027 -0.000486 -0.000212 0.000012 20 C -0.000172 0.001976 0.000001 -0.000100 -0.000274 0.000022 21 H -0.000003 -0.000171 -0.000007 0.000017 0.000002 0.000000 22 H 0.000386 -0.020560 -0.000003 0.000052 0.000083 -0.000044 23 H -0.000002 0.000084 0.000000 -0.000004 -0.000019 0.000000 24 H -0.000021 0.000010 0.000000 -0.000008 0.000017 0.000000 7 8 9 10 11 12 1 C 0.000083 0.000508 0.000007 0.001029 -0.000014 0.003680 2 C 0.003090 0.000195 -0.009691 -0.026680 -0.000052 -0.016295 3 C -0.000077 -0.000324 0.000032 -0.000420 0.000424 0.000028 4 C -0.004791 -0.002333 -0.000375 0.002196 -0.000146 0.000246 5 H -0.001043 -0.000304 0.000684 0.000692 0.000005 0.001400 6 H 0.000880 0.001531 -0.000100 -0.000208 -0.000049 -0.002625 7 H 0.003667 0.001212 0.000153 -0.004560 -0.000165 -0.000075 8 H 0.001212 -0.000336 -0.000017 -0.000091 -0.000162 -0.000009 9 C 0.000153 -0.000017 -0.233736 0.001058 0.000004 0.002269 10 C -0.004560 -0.000091 0.001058 0.503927 0.000050 0.000514 11 H -0.000165 -0.000162 0.000004 0.000050 0.000640 0.000001 12 H -0.000075 -0.000009 0.002269 0.000514 0.000001 -0.021817 13 C 0.000016 0.000066 0.000222 0.000421 -0.000240 0.000030 14 C -0.000096 -0.000047 0.001308 0.000569 -0.000012 0.002899 15 H -0.000051 -0.000005 0.001333 0.001115 0.000017 0.001946 16 H 0.000029 0.000017 -0.000275 -0.000125 -0.000024 -0.002445 17 H 0.000003 0.000000 0.000000 -0.000008 -0.000036 0.000004 18 O -0.000158 0.000000 0.021087 -0.003616 0.000000 0.000191 19 O 0.001625 0.000021 0.001002 -0.060959 -0.000002 -0.000014 20 C 0.000133 0.000004 0.003515 -0.002686 0.000000 -0.000094 21 H -0.000049 -0.000001 0.000503 -0.001929 0.000001 0.000002 22 H -0.000053 -0.000001 0.009608 -0.004218 0.000000 0.001542 23 H 0.000014 0.000000 -0.001341 0.004633 0.000000 -0.000005 24 H 0.000026 0.000000 -0.000100 0.000013 0.000000 0.000001 13 14 15 16 17 18 1 C 0.000648 0.001020 0.000567 -0.000864 -0.000021 0.000661 2 C -0.004228 -0.020845 -0.016275 -0.015401 0.000097 -0.007933 3 C -0.001209 0.001002 0.000046 -0.000561 0.000271 -0.000001 4 C -0.000042 0.000722 0.000054 -0.000107 0.000002 0.000115 5 H -0.000014 0.000229 0.000051 -0.000096 0.000000 0.000093 6 H 0.000266 -0.001127 -0.000269 0.002019 0.000003 -0.000022 7 H 0.000016 -0.000096 -0.000051 0.000029 0.000003 -0.000158 8 H 0.000066 -0.000047 -0.000005 0.000017 0.000000 0.000000 9 C 0.000222 0.001308 0.001333 -0.000275 0.000000 0.021087 10 C 0.000421 0.000569 0.001115 -0.000125 -0.000008 -0.003616 11 H -0.000240 -0.000012 0.000017 -0.000024 -0.000036 0.000000 12 H 0.000030 0.002899 0.001946 -0.002445 0.000004 0.000191 13 C 0.004104 0.001670 0.002937 -0.002237 0.000062 0.000001 14 C 0.001670 -0.043666 0.000870 0.007186 0.000236 0.000056 15 H 0.002937 0.000870 0.037665 -0.012594 0.000021 0.000036 16 H -0.002237 0.007186 -0.012594 0.058170 0.000164 -0.000002 17 H 0.000062 0.000236 0.000021 0.000164 -0.001618 0.000000 18 O 0.000001 0.000056 0.000036 -0.000002 0.000000 -0.021792 19 O -0.000006 -0.000005 -0.000004 0.000000 0.000000 0.000291 20 C -0.000001 -0.000015 -0.000012 0.000001 0.000000 -0.004535 21 H 0.000029 -0.000002 0.000027 -0.000001 0.000000 0.000032 22 H 0.000071 0.000473 0.002382 -0.000210 -0.000001 0.002415 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000960 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000358 19 20 21 22 23 24 1 C -0.000044 -0.000172 -0.000003 0.000386 -0.000002 -0.000021 2 C 0.001156 0.001976 -0.000171 -0.020560 0.000084 0.000010 3 C 0.000027 0.000001 -0.000007 -0.000003 0.000000 0.000000 4 C -0.000486 -0.000100 0.000017 0.000052 -0.000004 -0.000008 5 H -0.000212 -0.000274 0.000002 0.000083 -0.000019 0.000017 6 H 0.000012 0.000022 0.000000 -0.000044 0.000000 0.000000 7 H 0.001625 0.000133 -0.000049 -0.000053 0.000014 0.000026 8 H 0.000021 0.000004 -0.000001 -0.000001 0.000000 0.000000 9 C 0.001002 0.003515 0.000503 0.009608 -0.001341 -0.000100 10 C -0.060959 -0.002686 -0.001929 -0.004218 0.004633 0.000013 11 H -0.000002 0.000000 0.000001 0.000000 0.000000 0.000000 12 H -0.000014 -0.000094 0.000002 0.001542 -0.000005 0.000001 13 C -0.000006 -0.000001 0.000029 0.000071 0.000000 0.000000 14 C -0.000005 -0.000015 -0.000002 0.000473 0.000000 0.000000 15 H -0.000004 -0.000012 0.000027 0.002382 0.000000 0.000000 16 H 0.000000 0.000001 -0.000001 -0.000210 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 18 O 0.000291 -0.004535 0.000032 0.002415 -0.000960 0.000358 19 O 0.107411 0.001765 0.000309 0.000154 -0.002279 0.000067 20 C 0.001765 0.002300 -0.000124 -0.000464 -0.000604 0.000375 21 H 0.000309 -0.000124 -0.019590 0.000124 -0.000016 0.000005 22 H 0.000154 -0.000464 0.000124 0.027293 -0.000232 0.000013 23 H -0.002279 -0.000604 -0.000016 -0.000232 0.001943 0.000275 24 H 0.000067 0.000375 0.000005 0.000013 0.000275 -0.001304 Mulliken charges and spin densities: 1 2 1 C -0.281294 -0.049122 2 C -0.113121 0.765671 3 C -0.106676 0.001461 4 C -0.308368 0.006187 5 H 0.140950 0.008257 6 H 0.136737 0.045311 7 H 0.168117 -0.000188 8 H 0.132495 -0.000078 9 C 0.082576 -0.202851 10 C 0.046980 0.410716 11 H 0.116569 0.000241 12 H 0.122274 -0.028625 13 C -0.110339 0.002567 14 C -0.307325 -0.047576 15 H 0.133072 0.019858 16 H 0.145595 0.032645 17 H 0.115377 -0.000822 18 O -0.480999 -0.013679 19 O -0.459631 0.049829 20 C 0.201364 0.001012 21 H 0.166846 -0.020841 22 H 0.165463 0.018810 23 H 0.134977 0.001489 24 H 0.158361 -0.000272 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.003607 0.004446 2 C 0.009153 0.737046 3 C 0.009893 0.001702 4 C -0.007755 0.005921 9 C 0.248039 -0.184040 10 C 0.213826 0.389875 13 C 0.005038 0.001745 14 C -0.028658 0.004927 18 O -0.480999 -0.013679 19 O -0.459631 0.049829 20 C 0.494702 0.002229 Electronic spatial extent (au): = 1743.6784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1503 Y= 0.4256 Z= -0.3388 Tot= 0.5644 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.7207 YY= -65.1673 ZZ= -64.5040 XY= -1.2164 XZ= 1.7484 YZ= -2.7889 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0767 YY= -0.3699 ZZ= 0.2933 XY= -1.2164 XZ= 1.7484 YZ= -2.7889 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.0084 YYY= 3.5109 ZZZ= -3.5409 XYY= -0.7382 XXY= -4.0002 XXZ= 2.7315 XZZ= 3.4641 YZZ= -2.1997 YYZ= -0.1315 XYZ= -5.7724 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1381.3349 YYYY= -470.8013 ZZZZ= -390.9226 XXXY= -24.0013 XXXZ= 29.7449 YYYX= 8.6757 YYYZ= -0.1705 ZZZX= 4.9053 ZZZY= 4.7308 XXYY= -320.5828 XXZZ= -300.8661 YYZZ= -146.1085 XXYZ= -10.1998 YYXZ= 3.5463 ZZXY= -4.4607 N-N= 6.362796405276D+02 E-N=-2.438743146168D+03 KE= 4.964192671099D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01495 -16.80406 -5.99611 -5.60523 2 C(13) 0.17237 193.77823 69.14489 64.63746 3 C(13) -0.00079 -0.88526 -0.31588 -0.29529 4 C(13) 0.00699 7.86037 2.80478 2.62194 5 H(1) 0.00462 20.63904 7.36452 6.88444 6 H(1) 0.02165 96.75921 34.52609 32.27540 7 H(1) -0.00024 -1.06360 -0.37952 -0.35478 8 H(1) -0.00037 -1.65392 -0.59016 -0.55169 9 C(13) -0.03800 -42.71653 -15.24232 -14.24870 10 C(13) 0.04773 53.65234 19.14449 17.89649 11 H(1) 0.00013 0.59883 0.21368 0.19975 12 H(1) -0.00811 -36.24064 -12.93156 -12.08858 13 C(13) 0.00099 1.11282 0.39708 0.37120 14 C(13) -0.01592 -17.89763 -6.38632 -5.97001 15 H(1) 0.00780 34.85960 12.43877 11.62791 16 H(1) 0.01593 71.22142 25.41357 23.75691 17 H(1) -0.00033 -1.49211 -0.53242 -0.49771 18 O(17) 0.00034 -0.20316 -0.07249 -0.06777 19 O(17) 0.01682 -10.19574 -3.63809 -3.40093 20 C(13) -0.00065 -0.73585 -0.26257 -0.24545 21 H(1) -0.00688 -30.73735 -10.96785 -10.25288 22 H(1) 0.01068 47.73416 17.03273 15.92240 23 H(1) -0.00004 -0.19537 -0.06971 -0.06517 24 H(1) -0.00001 -0.04137 -0.01476 -0.01380 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.006688 0.005456 0.001233 2 Atom 0.362895 -0.361474 -0.001421 3 Atom 0.001550 0.001013 -0.002564 4 Atom -0.007517 0.011352 -0.003835 5 Atom -0.005303 0.000148 0.005154 6 Atom -0.003334 0.000460 0.002875 7 Atom -0.002690 0.006020 -0.003329 8 Atom -0.002115 0.004103 -0.001989 9 Atom -0.105598 0.085370 0.020228 10 Atom 0.220676 -0.164100 -0.056576 11 Atom 0.000206 0.001059 -0.001265 12 Atom -0.011852 0.025492 -0.013640 13 Atom 0.003806 -0.002715 -0.001091 14 Atom 0.011301 -0.010226 -0.001075 15 Atom -0.003146 -0.003606 0.006752 16 Atom 0.007035 -0.004239 -0.002796 17 Atom 0.001714 -0.002015 0.000302 18 Atom -0.036113 0.013369 0.022744 19 Atom 0.077619 -0.118812 0.041193 20 Atom 0.000979 -0.004354 0.003374 21 Atom 0.002017 -0.024052 0.022035 22 Atom 0.002977 -0.006299 0.003322 23 Atom 0.004165 -0.002951 -0.001214 24 Atom 0.000985 -0.003567 0.002582 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005374 -0.008250 -0.013495 2 Atom -0.192811 -0.562608 0.142108 3 Atom 0.005563 -0.000984 0.002160 4 Atom 0.005284 -0.000418 0.004787 5 Atom -0.005425 0.004074 -0.009248 6 Atom 0.002117 -0.006735 -0.007103 7 Atom -0.000039 -0.002986 -0.001192 8 Atom 0.001894 -0.001294 -0.001407 9 Atom -0.052258 0.118814 0.041106 10 Atom 0.188916 -0.291207 -0.122070 11 Atom 0.002283 0.000636 0.001517 12 Atom 0.023339 -0.002525 0.045721 13 Atom 0.005081 0.004511 0.003219 14 Atom -0.006325 0.013358 -0.002496 15 Atom -0.005302 0.006787 -0.006375 16 Atom -0.006531 0.005078 -0.001041 17 Atom 0.001150 0.002919 0.001425 18 Atom -0.046752 0.065987 0.037349 19 Atom 0.116572 -0.221095 -0.098058 20 Atom 0.001088 0.005414 0.001857 21 Atom 0.012954 0.012551 0.008864 22 Atom 0.008968 -0.006414 0.004465 23 Atom 0.000998 0.003557 0.000209 24 Atom -0.001365 0.002775 -0.000376 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0128 -1.717 -0.613 -0.573 0.6516 0.3176 0.6889 1 C(13) Bbb -0.0075 -1.012 -0.361 -0.338 0.6818 -0.6433 -0.3482 Bcc 0.0203 2.729 0.974 0.910 0.3326 0.6966 -0.6357 Baa -0.4118 -55.264 -19.719 -18.434 0.3555 -0.6179 0.7013 2 C(13) Bbb -0.4088 -54.857 -19.574 -18.298 0.4956 0.7607 0.4191 Bcc 0.8206 110.121 39.294 36.732 0.7925 -0.1986 -0.5767 Baa -0.0058 -0.784 -0.280 -0.262 -0.5412 0.6185 -0.5697 3 C(13) Bbb -0.0011 -0.144 -0.051 -0.048 -0.4516 0.3577 0.8174 Bcc 0.0069 0.928 0.331 0.310 0.7093 0.6996 0.0857 Baa -0.0095 -1.268 -0.453 -0.423 0.8963 -0.3023 0.3244 4 C(13) Bbb -0.0044 -0.596 -0.213 -0.199 -0.3806 -0.1492 0.9126 Bcc 0.0139 1.864 0.665 0.622 0.2275 0.9415 0.2488 Baa -0.0090 -4.783 -1.707 -1.596 0.7245 0.6536 0.2191 5 H(1) Bbb -0.0054 -2.907 -1.037 -0.970 -0.6123 0.4641 0.6401 Bcc 0.0144 7.691 2.744 2.565 0.3167 -0.5978 0.7364 Baa -0.0084 -4.479 -1.598 -1.494 0.6978 0.3393 0.6309 6 H(1) Bbb -0.0034 -1.797 -0.641 -0.599 -0.5909 0.7705 0.2392 Bcc 0.0118 6.276 2.239 2.094 -0.4049 -0.5397 0.7381 Baa -0.0061 -3.245 -1.158 -1.083 0.6594 0.0758 0.7480 7 H(1) Bbb -0.0001 -0.054 -0.019 -0.018 0.7507 -0.1217 -0.6494 Bcc 0.0062 3.299 1.177 1.100 0.0418 0.9897 -0.1371 Baa -0.0034 -1.802 -0.643 -0.601 0.7656 -0.0736 0.6390 8 H(1) Bbb -0.0017 -0.894 -0.319 -0.298 -0.5752 0.3665 0.7314 Bcc 0.0051 2.696 0.962 0.899 0.2881 0.9275 -0.2382 Baa -0.1928 -25.870 -9.231 -8.629 0.8301 0.2310 -0.5076 9 C(13) Bbb 0.0871 11.691 4.171 3.900 0.5504 -0.4859 0.6790 Bcc 0.1057 14.180 5.060 4.730 0.0898 0.8430 0.5304 Baa -0.2438 -32.713 -11.673 -10.912 0.0665 0.7853 0.6156 10 C(13) Bbb -0.2390 -32.070 -11.443 -10.697 0.5989 -0.5249 0.6048 Bcc 0.4828 64.783 23.116 21.609 0.7981 0.3284 -0.5052 Baa -0.0022 -1.173 -0.419 -0.391 0.3774 -0.5950 0.7096 11 H(1) Bbb -0.0013 -0.685 -0.244 -0.228 0.7195 -0.2940 -0.6292 Bcc 0.0035 1.858 0.663 0.620 0.5830 0.7480 0.3172 Baa -0.0502 -26.764 -9.550 -8.927 0.3901 -0.5614 0.7298 12 H(1) Bbb -0.0102 -5.426 -1.936 -1.810 0.8862 0.0138 -0.4631 Bcc 0.0603 32.190 11.486 10.737 0.2499 0.8274 0.5029 Baa -0.0057 -0.764 -0.273 -0.255 -0.3391 0.8941 -0.2927 13 C(13) Bbb -0.0038 -0.505 -0.180 -0.168 -0.5439 0.0676 0.8364 Bcc 0.0095 1.269 0.453 0.423 0.7676 0.4428 0.4633 Baa -0.0123 -1.644 -0.587 -0.549 0.3882 0.8820 -0.2670 14 C(13) Bbb -0.0090 -1.207 -0.431 -0.403 -0.4025 0.4230 0.8119 Bcc 0.0213 2.852 1.018 0.951 0.8290 -0.2077 0.5192 Baa -0.0087 -4.633 -1.653 -1.546 0.6993 0.7147 -0.0123 15 H(1) Bbb -0.0053 -2.815 -1.004 -0.939 -0.5600 0.5585 0.6120 Bcc 0.0140 7.448 2.658 2.484 0.4443 -0.4211 0.7908 Baa -0.0076 -4.072 -1.453 -1.358 0.4762 0.8174 -0.3241 16 H(1) Bbb -0.0042 -2.215 -0.790 -0.739 -0.1472 0.4375 0.8871 Bcc 0.0118 6.287 2.243 2.097 0.8669 -0.3747 0.3287 Baa -0.0027 -1.451 -0.518 -0.484 0.1194 0.8485 -0.5156 17 H(1) Bbb -0.0018 -0.951 -0.339 -0.317 0.6537 -0.4580 -0.6024 Bcc 0.0045 2.402 0.857 0.801 0.7473 0.2651 0.6093 Baa -0.1082 7.827 2.793 2.611 0.7448 0.4405 -0.5011 18 O(17) Bbb 0.0414 -2.996 -1.069 -0.999 -0.4795 0.8757 0.0572 Bcc 0.0668 -4.831 -1.724 -1.611 0.4640 0.1977 0.8635 Baa -0.1738 12.577 4.488 4.195 -0.5383 0.8238 -0.1779 19 O(17) Bbb -0.1587 11.487 4.099 3.832 0.4693 0.4683 0.7486 Bcc 0.3326 -24.064 -8.587 -8.027 0.7000 0.3195 -0.6387 Baa -0.0048 -0.642 -0.229 -0.214 0.0639 0.9631 -0.2616 20 C(13) Bbb -0.0033 -0.443 -0.158 -0.148 0.7871 -0.2098 -0.5801 Bcc 0.0081 1.085 0.387 0.362 0.6135 0.1688 0.7714 Baa -0.0296 -15.819 -5.645 -5.277 -0.3521 0.9330 -0.0745 21 H(1) Bbb -0.0019 -0.997 -0.356 -0.333 0.8102 0.2640 -0.5233 Bcc 0.0315 16.816 6.000 5.609 0.4686 0.2446 0.8489 Baa -0.0147 -7.826 -2.793 -2.611 -0.5249 0.7633 -0.3766 22 H(1) Bbb 0.0042 2.232 0.796 0.744 0.3031 0.5810 0.7554 Bcc 0.0105 5.594 1.996 1.866 0.7954 0.2823 -0.5363 Baa -0.0033 -1.750 -0.624 -0.584 -0.3634 0.7523 0.5495 23 H(1) Bbb -0.0028 -1.474 -0.526 -0.492 -0.2710 -0.6497 0.7102 Bcc 0.0060 3.224 1.151 1.076 0.8913 0.1092 0.4400 Baa -0.0040 -2.120 -0.756 -0.707 0.3028 0.9502 -0.0738 24 H(1) Bbb -0.0009 -0.454 -0.162 -0.151 0.7310 -0.2812 -0.6218 Bcc 0.0048 2.573 0.918 0.858 0.6115 -0.1344 0.7797 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-290|FTS|UB3LYP|6-31G(d)|C9H13O2(2)|KZ1015|1 3-Dec-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=conne ctivity integral=grid=ultrafine||Title Card Required||0,2|C,0.87589087 99,0.2039223912,1.5743746518|C,0.7748046249,-1.0727829167,0.7890912391 |C,2.2077063223,1.1070645184,-0.3855888547|C,1.2079610134,1.4271788654 ,0.6967638238|H,-0.0514619379,0.3743946019,2.1344328659|H,1.6722639842 ,0.0943732393,2.3343928989|H,0.2887131959,1.8162966393,0.2373601446|H, 1.5932663492,2.2408701511,1.3266532496|C,-1.192005717,-0.9784290213,-0 .452314553|C,-1.2089219451,0.056932659,-1.3373298727|H,2.6967575574,1. 9517890339,-0.8704133493|H,0.3843251464,-1.9305194595,1.3374238863|C,2 .5070627354,-0.1350191826,-0.7787774559|C,1.8772546228,-1.3737430193,- 0.1906700093|H,1.5067588315,-2.0208292379,-1.004285563|H,2.6674595391, -1.9802873347,0.2933821446|H,3.2453400022,-0.2892175157,-1.5651381423| O,-2.0873663099,-0.6959724424,0.5861016644|O,-1.929208793,1.1193276773 ,-0.8092338367|C,-2.7339375193,0.5120314319,0.2003513489|H,-0.63488985 25,0.2483801868,-2.2293239464|H,-0.9985059159,-2.0215627918,-0.6549313 512|H,-3.7310782509,0.2839163245,-0.2138445664|H,-2.810044563,1.185157 2019,1.0573585827||Version=EM64W-G09RevD.01|State=2-A|HF=-501.0830112| S2=0.785183|S2-1=0.|S2A=0.750215|RMSD=7.663e-009|RMSF=5.220e-006|Dipol e=-0.0601846,-0.1721982,-0.1266293|Quadrupole=0.0824791,0.0162462,-0.0 987253,-1.0580897,-1.1725029,2.0898824|PG=C01 [X(C9H13O2)]||@ A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 1 hours 9 minutes 0.0 seconds. File lengths (MBytes): RWF= 208 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 15:33:52 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene 631G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.8758908799,0.2039223912,1.5743746518 C,0,0.7748046249,-1.0727829167,0.7890912391 C,0,2.2077063223,1.1070645184,-0.3855888547 C,0,1.2079610134,1.4271788654,0.6967638238 H,0,-0.0514619379,0.3743946019,2.1344328659 H,0,1.6722639842,0.0943732393,2.3343928989 H,0,0.2887131959,1.8162966393,0.2373601446 H,0,1.5932663492,2.2408701511,1.3266532496 C,0,-1.192005717,-0.9784290213,-0.452314553 C,0,-1.2089219451,0.056932659,-1.3373298727 H,0,2.6967575574,1.9517890339,-0.8704133493 H,0,0.3843251464,-1.9305194595,1.3374238863 C,0,2.5070627354,-0.1350191826,-0.7787774559 C,0,1.8772546228,-1.3737430193,-0.1906700093 H,0,1.5067588315,-2.0208292379,-1.004285563 H,0,2.6674595391,-1.9802873347,0.2933821446 H,0,3.2453400022,-0.2892175157,-1.5651381423 O,0,-2.0873663099,-0.6959724424,0.5861016644 O,0,-1.929208793,1.1193276773,-0.8092338367 C,0,-2.7339375193,0.5120314319,0.2003513489 H,0,-0.6348898525,0.2483801868,-2.2293239464 H,0,-0.9985059159,-2.0215627918,-0.6549313512 H,0,-3.7310782509,0.2839163245,-0.2138445664 H,0,-2.810044563,1.1851572019,1.0573585827 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5023 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5417 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0967 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1063 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.3277 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0903 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.5053 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5078 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0899 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.3368 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.0988 calculate D2E/DX2 analytically ! ! R13 R(5,24) 3.0704 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.3622 calculate D2E/DX2 analytically ! ! R15 R(9,18) 1.3999 calculate D2E/DX2 analytically ! ! R16 R(9,22) 1.0801 calculate D2E/DX2 analytically ! ! R17 R(10,19) 1.3879 calculate D2E/DX2 analytically ! ! R18 R(10,21) 1.0779 calculate D2E/DX2 analytically ! ! R19 R(12,22) 2.4269 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.509 calculate D2E/DX2 analytically ! ! R21 R(13,17) 1.0896 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.1036 calculate D2E/DX2 analytically ! ! R23 R(14,16) 1.1075 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.4234 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.4268 calculate D2E/DX2 analytically ! ! R26 R(20,23) 1.1036 calculate D2E/DX2 analytically ! ! R27 R(20,24) 1.0924 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.0315 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.008 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 108.8686 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.4571 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 108.3364 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.859 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 107.5286 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 115.4523 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 117.4428 calculate D2E/DX2 analytically ! ! A10 A(9,2,12) 89.8563 calculate D2E/DX2 analytically ! ! A11 A(9,2,14) 106.2488 calculate D2E/DX2 analytically ! ! A12 A(12,2,14) 115.6154 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 116.8919 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 123.8408 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 119.2644 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 112.5191 calculate D2E/DX2 analytically ! ! A17 A(1,4,7) 109.8021 calculate D2E/DX2 analytically ! ! A18 A(1,4,8) 109.681 calculate D2E/DX2 analytically ! ! A19 A(3,4,7) 109.2533 calculate D2E/DX2 analytically ! ! A20 A(3,4,8) 109.6468 calculate D2E/DX2 analytically ! ! A21 A(7,4,8) 105.7109 calculate D2E/DX2 analytically ! ! A22 A(1,5,24) 128.4353 calculate D2E/DX2 analytically ! ! A23 A(2,9,10) 112.8177 calculate D2E/DX2 analytically ! ! A24 A(2,9,18) 98.8006 calculate D2E/DX2 analytically ! ! A25 A(2,9,22) 84.8091 calculate D2E/DX2 analytically ! ! A26 A(10,9,18) 108.7012 calculate D2E/DX2 analytically ! ! A27 A(10,9,22) 127.9092 calculate D2E/DX2 analytically ! ! A28 A(18,9,22) 116.6533 calculate D2E/DX2 analytically ! ! A29 A(9,10,19) 109.9402 calculate D2E/DX2 analytically ! ! A30 A(9,10,21) 131.7632 calculate D2E/DX2 analytically ! ! A31 A(19,10,21) 117.0838 calculate D2E/DX2 analytically ! ! A32 A(2,12,22) 79.6721 calculate D2E/DX2 analytically ! ! A33 A(3,13,14) 123.687 calculate D2E/DX2 analytically ! ! A34 A(3,13,17) 119.7032 calculate D2E/DX2 analytically ! ! A35 A(14,13,17) 116.6097 calculate D2E/DX2 analytically ! ! A36 A(2,14,13) 113.2801 calculate D2E/DX2 analytically ! ! A37 A(2,14,15) 110.5611 calculate D2E/DX2 analytically ! ! A38 A(2,14,16) 110.3387 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 109.5189 calculate D2E/DX2 analytically ! ! A40 A(13,14,16) 108.7913 calculate D2E/DX2 analytically ! ! A41 A(15,14,16) 103.9235 calculate D2E/DX2 analytically ! ! A42 A(9,18,20) 105.1135 calculate D2E/DX2 analytically ! ! A43 A(10,19,20) 103.6584 calculate D2E/DX2 analytically ! ! A44 A(18,20,19) 107.265 calculate D2E/DX2 analytically ! ! A45 A(18,20,23) 109.677 calculate D2E/DX2 analytically ! ! A46 A(18,20,24) 109.9973 calculate D2E/DX2 analytically ! ! A47 A(19,20,23) 109.392 calculate D2E/DX2 analytically ! ! A48 A(19,20,24) 109.3989 calculate D2E/DX2 analytically ! ! A49 A(23,20,24) 111.0304 calculate D2E/DX2 analytically ! ! A50 A(9,22,12) 84.9427 calculate D2E/DX2 analytically ! ! A51 A(5,24,20) 92.8602 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -71.972 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -170.4493 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 47.6753 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 52.0128 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -46.4645 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) 171.6601 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 167.5937 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,12) 69.1164 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,14) -72.759 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -38.9768 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 82.9396 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -161.3106 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -162.7149 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -40.7985 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 74.9514 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 81.7605 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -156.323 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -40.5732 calculate D2E/DX2 analytically ! ! D19 D(2,1,5,24) -71.6181 calculate D2E/DX2 analytically ! ! D20 D(4,1,5,24) 53.8483 calculate D2E/DX2 analytically ! ! D21 D(6,1,5,24) 170.9152 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) 61.2849 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,18) -53.369 calculate D2E/DX2 analytically ! ! D24 D(1,2,9,22) -169.5839 calculate D2E/DX2 analytically ! ! D25 D(12,2,9,10) 178.022 calculate D2E/DX2 analytically ! ! D26 D(12,2,9,18) 63.3681 calculate D2E/DX2 analytically ! ! D27 D(12,2,9,22) -52.8468 calculate D2E/DX2 analytically ! ! D28 D(14,2,9,10) -65.2609 calculate D2E/DX2 analytically ! ! D29 D(14,2,9,18) -179.9148 calculate D2E/DX2 analytically ! ! D30 D(14,2,9,22) 63.8703 calculate D2E/DX2 analytically ! ! D31 D(1,2,12,22) 130.4559 calculate D2E/DX2 analytically ! ! D32 D(9,2,12,22) 21.0436 calculate D2E/DX2 analytically ! ! D33 D(14,2,12,22) -86.9617 calculate D2E/DX2 analytically ! ! D34 D(1,2,14,13) -30.2594 calculate D2E/DX2 analytically ! ! D35 D(1,2,14,15) -153.6173 calculate D2E/DX2 analytically ! ! D36 D(1,2,14,16) 91.9813 calculate D2E/DX2 analytically ! ! D37 D(9,2,14,13) 90.0614 calculate D2E/DX2 analytically ! ! D38 D(9,2,14,15) -33.2966 calculate D2E/DX2 analytically ! ! D39 D(9,2,14,16) -147.698 calculate D2E/DX2 analytically ! ! D40 D(12,2,14,13) -172.0736 calculate D2E/DX2 analytically ! ! D41 D(12,2,14,15) 64.5684 calculate D2E/DX2 analytically ! ! D42 D(12,2,14,16) -49.833 calculate D2E/DX2 analytically ! ! D43 D(11,3,4,1) -163.9236 calculate D2E/DX2 analytically ! ! D44 D(11,3,4,7) 73.8494 calculate D2E/DX2 analytically ! ! D45 D(11,3,4,8) -41.5706 calculate D2E/DX2 analytically ! ! D46 D(13,3,4,1) 16.7109 calculate D2E/DX2 analytically ! ! D47 D(13,3,4,7) -105.5161 calculate D2E/DX2 analytically ! ! D48 D(13,3,4,8) 139.0639 calculate D2E/DX2 analytically ! ! D49 D(4,3,13,14) 0.2159 calculate D2E/DX2 analytically ! ! D50 D(4,3,13,17) -179.67 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,14) -179.1354 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,17) 0.9787 calculate D2E/DX2 analytically ! ! D53 D(1,5,24,20) 41.4538 calculate D2E/DX2 analytically ! ! D54 D(2,9,10,19) -98.9196 calculate D2E/DX2 analytically ! ! D55 D(2,9,10,21) 67.8035 calculate D2E/DX2 analytically ! ! D56 D(18,9,10,19) 9.6016 calculate D2E/DX2 analytically ! ! D57 D(18,9,10,21) 176.3247 calculate D2E/DX2 analytically ! ! D58 D(22,9,10,19) 159.3548 calculate D2E/DX2 analytically ! ! D59 D(22,9,10,21) -33.9221 calculate D2E/DX2 analytically ! ! D60 D(2,9,18,20) 123.2319 calculate D2E/DX2 analytically ! ! D61 D(10,9,18,20) 5.4115 calculate D2E/DX2 analytically ! ! D62 D(22,9,18,20) -148.1852 calculate D2E/DX2 analytically ! ! D63 D(2,9,22,12) 21.0681 calculate D2E/DX2 analytically ! ! D64 D(10,9,22,12) 136.0792 calculate D2E/DX2 analytically ! ! D65 D(18,9,22,12) -76.1874 calculate D2E/DX2 analytically ! ! D66 D(9,10,19,20) -20.2893 calculate D2E/DX2 analytically ! ! D67 D(21,10,19,20) 170.8037 calculate D2E/DX2 analytically ! ! D68 D(2,12,22,9) -50.975 calculate D2E/DX2 analytically ! ! D69 D(3,13,14,2) 5.788 calculate D2E/DX2 analytically ! ! D70 D(3,13,14,15) 129.7172 calculate D2E/DX2 analytically ! ! D71 D(3,13,14,16) -117.3102 calculate D2E/DX2 analytically ! ! D72 D(17,13,14,2) -174.3229 calculate D2E/DX2 analytically ! ! D73 D(17,13,14,15) -50.3937 calculate D2E/DX2 analytically ! ! D74 D(17,13,14,16) 62.5789 calculate D2E/DX2 analytically ! ! D75 D(9,18,20,19) -17.9333 calculate D2E/DX2 analytically ! ! D76 D(9,18,20,23) 100.7781 calculate D2E/DX2 analytically ! ! D77 D(9,18,20,24) -136.8301 calculate D2E/DX2 analytically ! ! D78 D(10,19,20,18) 23.2931 calculate D2E/DX2 analytically ! ! D79 D(10,19,20,23) -95.6022 calculate D2E/DX2 analytically ! ! D80 D(10,19,20,24) 142.575 calculate D2E/DX2 analytically ! ! D81 D(18,20,24,5) 37.5255 calculate D2E/DX2 analytically ! ! D82 D(19,20,24,5) -80.0547 calculate D2E/DX2 analytically ! ! D83 D(23,20,24,5) 159.1135 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.875891 0.203922 1.574375 2 6 0 0.774805 -1.072783 0.789091 3 6 0 2.207706 1.107065 -0.385589 4 6 0 1.207961 1.427179 0.696764 5 1 0 -0.051462 0.374395 2.134433 6 1 0 1.672264 0.094373 2.334393 7 1 0 0.288713 1.816297 0.237360 8 1 0 1.593266 2.240870 1.326653 9 6 0 -1.192006 -0.978429 -0.452315 10 6 0 -1.208922 0.056933 -1.337330 11 1 0 2.696758 1.951789 -0.870413 12 1 0 0.384325 -1.930519 1.337424 13 6 0 2.507063 -0.135019 -0.778777 14 6 0 1.877255 -1.373743 -0.190670 15 1 0 1.506759 -2.020829 -1.004286 16 1 0 2.667460 -1.980287 0.293382 17 1 0 3.245340 -0.289218 -1.565138 18 8 0 -2.087366 -0.695972 0.586102 19 8 0 -1.929209 1.119328 -0.809234 20 6 0 -2.733938 0.512031 0.200351 21 1 0 -0.634890 0.248380 -2.229324 22 1 0 -0.998506 -2.021563 -0.654931 23 1 0 -3.731078 0.283916 -0.213845 24 1 0 -2.810045 1.185157 1.057359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502287 0.000000 3 C 2.535913 2.860912 0.000000 4 C 1.541696 2.538889 1.507797 0.000000 5 H 1.096681 2.141724 3.462825 2.182062 0.000000 6 H 1.106273 2.134395 2.951363 2.161892 1.757733 7 H 2.175347 2.981186 2.138600 1.098854 2.407008 8 H 2.173741 3.455307 2.143554 1.098779 2.615601 9 C 3.127558 2.327731 3.988957 3.587084 3.134044 10 C 3.584142 3.119791 3.698910 3.443317 3.673368 11 H 3.513913 3.949164 1.089856 2.224360 4.366919 12 H 2.203094 1.090346 3.939595 3.516100 2.477451 13 C 2.883215 2.517604 1.336781 2.511046 3.910543 14 C 2.570436 1.505292 2.510298 3.013413 3.490277 15 H 3.463669 2.156560 3.264634 3.856373 4.244609 16 H 3.101843 2.156718 3.194388 3.728764 4.040610 17 H 3.964091 3.501416 2.101814 3.494729 4.999611 18 O 3.250752 2.893996 4.758442 3.921632 2.772710 19 O 3.793170 3.830363 4.158569 3.493513 3.570159 20 C 3.874756 3.894807 5.011710 4.077068 3.309878 21 H 4.092989 3.583789 3.495290 3.653444 4.404389 22 H 3.665509 2.475887 4.487834 4.311542 3.797112 23 H 4.942499 4.811392 5.998019 5.150764 4.366024 24 H 3.849188 4.245162 5.221687 4.041407 3.070375 6 7 8 9 10 6 H 0.000000 7 H 3.045781 0.000000 8 H 2.372600 1.751765 0.000000 9 C 4.137715 3.237078 4.613714 0.000000 10 C 4.667353 2.796055 4.440568 1.362172 0.000000 11 H 3.843223 2.654091 2.475553 4.887071 4.366099 12 H 2.598639 3.906138 4.343057 2.567968 3.693604 13 C 3.231306 3.124299 3.303439 3.808021 3.762628 14 C 2.928025 3.589293 3.930439 3.105655 3.589728 15 H 3.955787 4.212939 4.858276 2.945267 3.435540 16 H 3.075769 4.480583 4.476574 4.056508 4.672881 17 H 4.222328 4.052633 4.182481 4.626384 4.473496 18 O 4.220899 3.475467 4.766604 1.399914 2.244576 19 O 4.889123 2.549569 4.269391 2.251986 1.387942 20 C 4.913571 3.292248 4.793968 2.241651 2.212973 21 H 5.116072 3.065279 4.645392 2.230068 1.077877 22 H 4.532798 4.145152 5.367709 1.080104 2.197746 23 H 5.977085 4.325563 5.878048 2.845571 2.770381 24 H 4.786618 3.266961 4.536099 3.094878 3.093706 11 12 13 14 15 11 H 0.000000 12 H 5.029335 0.000000 13 C 2.097415 3.494015 0.000000 14 C 3.491819 2.207693 1.508962 0.000000 15 H 4.149182 2.598387 2.146565 1.103611 0.000000 16 H 4.100793 2.511016 2.140156 1.107532 1.741497 17 H 2.409501 4.393648 1.089584 2.221940 2.517081 18 O 5.658614 2.863189 4.825592 4.096458 4.147567 19 O 4.700670 4.388866 4.610295 4.592079 4.658809 20 C 5.719431 4.120989 5.370796 4.997213 5.084293 21 H 3.980969 4.302103 3.481802 3.619152 3.352117 22 H 5.430371 2.426930 3.982888 2.984159 2.529506 23 H 6.673077 4.924094 6.277664 5.848228 5.776815 24 H 5.884632 4.471004 5.778053 5.484188 5.758777 16 17 18 19 20 16 H 0.000000 17 H 2.578325 0.000000 18 O 4.933915 5.764637 0.000000 19 O 5.652675 5.415842 2.295058 0.000000 20 C 5.949403 6.285755 1.423422 1.426765 0.000000 21 H 4.715561 3.973202 3.305769 2.109613 3.221620 22 H 3.786859 4.673299 2.117302 3.279514 3.187841 23 H 6.806261 7.129158 2.074099 2.073435 1.103578 24 H 6.372343 6.761579 2.069540 2.065036 1.092407 21 22 23 24 21 H 0.000000 22 H 2.786318 0.000000 23 H 3.694564 3.602325 0.000000 24 H 4.051065 4.061608 1.810109 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935259 -0.132672 1.534270 2 6 0 -0.847640 1.104189 0.686118 3 6 0 -2.155857 -1.185393 -0.423477 4 6 0 -1.189343 -1.411472 0.711508 5 1 0 -0.025507 -0.239335 2.137331 6 1 0 -1.764532 -0.013104 2.256662 7 1 0 -0.239561 -1.789817 0.308705 8 1 0 -1.570757 -2.204867 1.369050 9 6 0 1.169026 1.017892 -0.473167 10 6 0 1.257183 -0.060898 -1.300182 11 1 0 -2.595506 -2.071741 -0.880512 12 1 0 -0.509401 2.003196 1.202098 13 6 0 -2.482489 0.022586 -0.893672 14 6 0 -1.920122 1.312713 -0.349356 15 1 0 -1.540389 1.929712 -1.181865 16 1 0 -2.749604 1.914091 0.071277 17 1 0 -3.193873 0.108185 -1.714525 18 8 0 2.031733 0.823246 0.612010 19 8 0 1.992532 -1.066974 -0.689074 20 6 0 2.734851 -0.378537 0.316250 21 1 0 0.726065 -0.319684 -2.201715 22 1 0 0.947470 2.041177 -0.738540 23 1 0 3.739097 -0.135676 -0.071556 24 1 0 2.800280 -1.002768 1.210346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9069819 0.7938995 0.7538722 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 636.2796405276 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 191 RedAO= T EigKep= 2.16D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7852 S= 0.5174 Keep R1 and R2 ints in memory in canonical form, NReq=339896865. 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(UB3LYP) = -501.083011156 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7852 S= 0.5174 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7852, after 0.7502 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 191 NBasis= 191 NAE= 42 NBE= 41 NFC= 0 NFV= 0 NROrb= 191 NOA= 42 NOB= 41 NVA= 149 NVB= 150 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=339775856. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.65D-14 1.33D-09 XBig12= 2.07D+02 7.52D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.65D-14 1.33D-09 XBig12= 3.08D+01 1.03D+00. 72 vectors produced by pass 2 Test12= 1.65D-14 1.33D-09 XBig12= 3.11D-01 9.26D-02. 72 vectors produced by pass 3 Test12= 1.65D-14 1.33D-09 XBig12= 1.78D-03 4.34D-03. 72 vectors produced by pass 4 Test12= 1.65D-14 1.33D-09 XBig12= 9.08D-06 3.28D-04. 72 vectors produced by pass 5 Test12= 1.65D-14 1.33D-09 XBig12= 3.36D-08 2.04D-05. 38 vectors produced by pass 6 Test12= 1.65D-14 1.33D-09 XBig12= 9.87D-11 7.60D-07. 3 vectors produced by pass 7 Test12= 1.65D-14 1.33D-09 XBig12= 2.38D-13 4.22D-08. 3 vectors produced by pass 8 Test12= 1.65D-14 1.33D-09 XBig12= 8.18D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 476 with 75 vectors. Isotropic polarizability for W= 0.000000 101.25 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: Alpha Orbitals: 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) (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) Beta Orbitals: 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.18147 -19.17232 -10.29225 -10.23930 -10.23126 Alpha occ. eigenvalues -- -10.18320 -10.18292 -10.17458 -10.17452 -10.17421 Alpha occ. eigenvalues -- -10.17355 -1.10913 -1.01320 -0.82134 -0.76787 Alpha occ. eigenvalues -- -0.73461 -0.72907 -0.64730 -0.61601 -0.61208 Alpha occ. eigenvalues -- -0.58012 -0.53399 -0.51053 -0.48789 -0.48217 Alpha occ. eigenvalues -- -0.45368 -0.44250 -0.43835 -0.41206 -0.40233 Alpha occ. eigenvalues -- -0.39021 -0.38167 -0.37342 -0.37140 -0.35685 Alpha occ. eigenvalues -- -0.34829 -0.33046 -0.31875 -0.30154 -0.23329 Alpha occ. eigenvalues -- -0.21878 -0.15233 Alpha virt. eigenvalues -- 0.03563 0.04360 0.08837 0.10933 0.11913 Alpha virt. eigenvalues -- 0.12477 0.13174 0.14379 0.15113 0.15246 Alpha virt. eigenvalues -- 0.16194 0.17171 0.17874 0.18545 0.19421 Alpha virt. eigenvalues -- 0.20072 0.21846 0.22281 0.23617 0.26003 Alpha virt. eigenvalues -- 0.26373 0.28242 0.32413 0.36443 0.37540 Alpha virt. eigenvalues -- 0.44686 0.46720 0.50147 0.50298 0.51387 Alpha virt. eigenvalues -- 0.54050 0.54576 0.55447 0.57489 0.58288 Alpha virt. eigenvalues -- 0.59337 0.60961 0.62688 0.64597 0.64965 Alpha virt. eigenvalues -- 0.66695 0.69030 0.70153 0.70781 0.74308 Alpha virt. eigenvalues -- 0.74806 0.76238 0.78972 0.79863 0.81920 Alpha virt. eigenvalues -- 0.82625 0.84129 0.84435 0.86146 0.86910 Alpha virt. eigenvalues -- 0.87639 0.88198 0.88864 0.89950 0.91186 Alpha virt. eigenvalues -- 0.93401 0.94901 0.95484 0.96071 0.98999 Alpha virt. eigenvalues -- 0.99869 1.02260 1.05300 1.06063 1.08792 Alpha virt. eigenvalues -- 1.11734 1.13869 1.16450 1.19643 1.21158 Alpha virt. eigenvalues -- 1.28597 1.31052 1.31377 1.39679 1.41335 Alpha virt. eigenvalues -- 1.43089 1.44980 1.47237 1.51093 1.54914 Alpha virt. eigenvalues -- 1.55856 1.59091 1.59647 1.64770 1.70313 Alpha virt. eigenvalues -- 1.73138 1.75040 1.77796 1.85885 1.86896 Alpha virt. eigenvalues -- 1.88597 1.90563 1.92620 1.92930 1.94923 Alpha virt. eigenvalues -- 1.96376 1.96933 1.98205 1.99280 2.00600 Alpha virt. eigenvalues -- 2.03258 2.08143 2.13887 2.14015 2.17011 Alpha virt. eigenvalues -- 2.17740 2.18229 2.20119 2.26499 2.27481 Alpha virt. eigenvalues -- 2.30382 2.35784 2.37141 2.38364 2.42115 Alpha virt. eigenvalues -- 2.43315 2.46501 2.48967 2.50049 2.55072 Alpha virt. eigenvalues -- 2.56432 2.60442 2.62079 2.67650 2.69825 Alpha virt. eigenvalues -- 2.70749 2.73032 2.73983 2.87244 2.89981 Alpha virt. eigenvalues -- 2.91471 3.04511 3.08498 3.94524 4.05119 Alpha virt. eigenvalues -- 4.11804 4.17722 4.24616 4.26071 4.30331 Alpha virt. eigenvalues -- 4.42667 4.44503 4.52179 4.62329 Beta occ. eigenvalues -- -19.17951 -19.17284 -10.29226 -10.24227 -10.22516 Beta occ. eigenvalues -- -10.18369 -10.17510 -10.17449 -10.17406 -10.17352 Beta occ. eigenvalues -- -10.17150 -1.10726 -1.01162 -0.81644 -0.76416 Beta occ. eigenvalues -- -0.73359 -0.72025 -0.64534 -0.61273 -0.60936 Beta occ. eigenvalues -- -0.57066 -0.53230 -0.50746 -0.48528 -0.47710 Beta occ. eigenvalues -- -0.45211 -0.44016 -0.43404 -0.40747 -0.39940 Beta occ. eigenvalues -- -0.38655 -0.37964 -0.37122 -0.36798 -0.35180 Beta occ. eigenvalues -- -0.33996 -0.32873 -0.31511 -0.29990 -0.23237 Beta occ. eigenvalues -- -0.20051 Beta virt. eigenvalues -- -0.03933 0.03664 0.06087 0.09000 0.11057 Beta virt. eigenvalues -- 0.12026 0.12769 0.13440 0.14661 0.15282 Beta virt. eigenvalues -- 0.15527 0.16374 0.17622 0.18021 0.18891 Beta virt. eigenvalues -- 0.19589 0.20231 0.21984 0.22488 0.23720 Beta virt. eigenvalues -- 0.26217 0.27096 0.28788 0.32600 0.36813 Beta virt. eigenvalues -- 0.37927 0.45119 0.47134 0.50311 0.50470 Beta virt. eigenvalues -- 0.52235 0.54186 0.54610 0.55775 0.57989 Beta virt. eigenvalues -- 0.59025 0.59839 0.61204 0.62776 0.65021 Beta virt. eigenvalues -- 0.65448 0.66929 0.69221 0.70400 0.72534 Beta virt. eigenvalues -- 0.74770 0.75266 0.76682 0.79151 0.80222 Beta virt. eigenvalues -- 0.82029 0.82847 0.84299 0.84593 0.86364 Beta virt. eigenvalues -- 0.87054 0.87969 0.88653 0.88929 0.90162 Beta virt. eigenvalues -- 0.91445 0.93617 0.95219 0.95785 0.96526 Beta virt. eigenvalues -- 0.99342 1.00163 1.02827 1.05435 1.06437 Beta virt. eigenvalues -- 1.09030 1.11889 1.14009 1.16648 1.20171 Beta virt. eigenvalues -- 1.21308 1.28670 1.31218 1.31707 1.40220 Beta virt. eigenvalues -- 1.41808 1.43544 1.45598 1.47714 1.51696 Beta virt. eigenvalues -- 1.55187 1.56403 1.59495 1.59980 1.65223 Beta virt. eigenvalues -- 1.70568 1.73373 1.75250 1.78241 1.86346 Beta virt. eigenvalues -- 1.87281 1.89196 1.91510 1.92783 1.93230 Beta virt. eigenvalues -- 1.95516 1.96989 1.97599 1.98295 1.99640 Beta virt. eigenvalues -- 2.01058 2.04295 2.08249 2.14153 2.15007 Beta virt. eigenvalues -- 2.17243 2.18091 2.18966 2.21137 2.27507 Beta virt. eigenvalues -- 2.27954 2.31078 2.36243 2.37498 2.39539 Beta virt. eigenvalues -- 2.42770 2.44108 2.46409 2.49457 2.50330 Beta virt. eigenvalues -- 2.55198 2.56897 2.60737 2.62586 2.68202 Beta virt. eigenvalues -- 2.70139 2.71107 2.73514 2.74122 2.87420 Beta virt. eigenvalues -- 2.90008 2.91630 3.04629 3.08604 3.94853 Beta virt. eigenvalues -- 4.05081 4.12214 4.17969 4.24696 4.26781 Beta virt. eigenvalues -- 4.30500 4.43233 4.44468 4.52714 4.63088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.000087 0.385262 -0.037582 0.363322 0.363290 0.366759 2 C 0.385262 5.225347 -0.012647 -0.033386 -0.036857 -0.048338 3 C -0.037582 -0.012647 4.844123 0.378131 0.004010 -0.002495 4 C 0.363322 -0.033386 0.378131 5.071867 -0.030344 -0.042911 5 H 0.363290 -0.036857 0.004010 -0.030344 0.599998 -0.040950 6 H 0.366759 -0.048338 -0.002495 -0.042911 -0.040950 0.632219 7 H -0.029660 -0.003929 -0.032365 0.351807 -0.005275 0.005336 8 H -0.033956 0.004903 -0.034676 0.360628 -0.000476 -0.006347 9 C -0.004607 0.084842 -0.000953 -0.000196 -0.004175 0.000962 10 C -0.002763 -0.012981 0.000505 0.004571 -0.000766 -0.000057 11 H 0.004610 -0.000165 0.360919 -0.054610 -0.000129 -0.000076 12 H -0.042010 0.351347 0.000343 0.004608 -0.003107 -0.001894 13 C -0.016075 -0.035592 0.713109 -0.034785 0.000309 0.001502 14 C -0.038880 0.364511 -0.034317 -0.031757 0.005145 -0.001968 15 H 0.005226 -0.047379 0.000827 0.000179 -0.000077 -0.000167 16 H -0.002383 -0.031402 -0.002047 0.000925 -0.000266 0.001789 17 H -0.000012 0.004173 -0.039782 0.006417 0.000010 -0.000032 18 O -0.001622 -0.016824 0.000012 -0.000554 0.008269 -0.000003 19 O 0.000452 -0.000254 -0.000072 -0.006064 0.000295 -0.000001 20 C 0.000470 0.001617 -0.000013 0.000251 0.000173 0.000001 21 H -0.000039 0.000054 0.001683 -0.000113 -0.000028 0.000000 22 H 0.001302 -0.029285 -0.000035 -0.000010 0.000308 -0.000065 23 H 0.000013 -0.000035 0.000000 -0.000038 0.000100 0.000000 24 H 0.000089 0.000139 0.000000 0.000431 -0.000406 -0.000002 7 8 9 10 11 12 1 C -0.029660 -0.033956 -0.004607 -0.002763 0.004610 -0.042010 2 C -0.003929 0.004903 0.084842 -0.012981 -0.000165 0.351347 3 C -0.032365 -0.034676 -0.000953 0.000505 0.360919 0.000343 4 C 0.351807 0.360628 -0.000196 0.004571 -0.054610 0.004608 5 H -0.005275 -0.000476 -0.004175 -0.000766 -0.000129 -0.003107 6 H 0.005336 -0.006347 0.000962 -0.000057 -0.000076 -0.001894 7 H 0.576548 -0.037887 0.000335 -0.008006 0.001456 -0.000084 8 H -0.037887 0.616393 0.000054 0.000039 -0.003706 -0.000153 9 C 0.000335 0.000054 4.860555 0.545387 -0.000011 -0.009953 10 C -0.008006 0.000039 0.545387 4.954232 -0.000011 0.001328 11 H 0.001456 -0.003706 -0.000011 -0.000011 0.619924 0.000008 12 H -0.000084 -0.000153 -0.009953 0.001328 0.000008 0.620833 13 C -0.003616 0.002478 -0.001419 0.000983 -0.041201 0.004279 14 C 0.001403 0.000260 -0.011805 -0.001292 0.006726 -0.043695 15 H 0.000106 -0.000013 -0.002468 0.000329 -0.000148 -0.000499 16 H -0.000058 0.000076 0.001193 0.000026 -0.000197 -0.003750 17 H -0.000181 -0.000156 0.000008 -0.000031 -0.009964 -0.000147 18 O 0.000489 -0.000009 0.233528 -0.044938 0.000000 0.001132 19 O 0.016792 0.000060 -0.044545 0.233187 -0.000004 0.000007 20 C 0.000064 -0.000011 -0.062937 -0.052981 0.000000 -0.000139 21 H -0.000753 0.000013 -0.042308 0.372983 0.000011 0.000002 22 H 0.000049 -0.000002 0.363671 -0.045490 0.000000 -0.000728 23 H 0.000179 0.000000 0.008723 0.002260 0.000000 0.000001 24 H -0.000865 -0.000007 0.003545 0.006503 0.000000 0.000000 13 14 15 16 17 18 1 C -0.016075 -0.038880 0.005226 -0.002383 -0.000012 -0.001622 2 C -0.035592 0.364511 -0.047379 -0.031402 0.004173 -0.016824 3 C 0.713109 -0.034317 0.000827 -0.002047 -0.039782 0.000012 4 C -0.034785 -0.031757 0.000179 0.000925 0.006417 -0.000554 5 H 0.000309 0.005145 -0.000077 -0.000266 0.000010 0.008269 6 H 0.001502 -0.001968 -0.000167 0.001789 -0.000032 -0.000003 7 H -0.003616 0.001403 0.000106 -0.000058 -0.000181 0.000489 8 H 0.002478 0.000260 -0.000013 0.000076 -0.000156 -0.000009 9 C -0.001419 -0.011805 -0.002468 0.001193 0.000008 0.233528 10 C 0.000983 -0.001292 0.000329 0.000026 -0.000031 -0.044938 11 H -0.041201 0.006726 -0.000148 -0.000197 -0.009964 0.000000 12 H 0.004279 -0.043695 -0.000499 -0.003750 -0.000147 0.001132 13 C 4.860162 0.368160 -0.034747 -0.034569 0.359679 0.000009 14 C 0.368160 5.069779 0.361711 0.347015 -0.054868 0.000586 15 H -0.034747 0.361711 0.628680 -0.048227 -0.001971 0.000072 16 H -0.034569 0.347015 -0.048227 0.626389 0.000313 -0.000017 17 H 0.359679 -0.054868 -0.001971 0.000313 0.621159 0.000000 18 O 0.000009 0.000586 0.000072 -0.000017 0.000000 8.200930 19 O 0.000026 0.000008 0.000004 0.000000 0.000000 -0.043486 20 C -0.000009 -0.000009 -0.000005 0.000000 0.000000 0.261048 21 H 0.001835 -0.000051 -0.000095 0.000010 0.000007 0.002619 22 H -0.000181 0.000666 0.005588 -0.000414 0.000000 -0.033353 23 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.053531 24 H 0.000000 -0.000003 0.000000 0.000000 0.000000 -0.033358 19 20 21 22 23 24 1 C 0.000452 0.000470 -0.000039 0.001302 0.000013 0.000089 2 C -0.000254 0.001617 0.000054 -0.029285 -0.000035 0.000139 3 C -0.000072 -0.000013 0.001683 -0.000035 0.000000 0.000000 4 C -0.006064 0.000251 -0.000113 -0.000010 -0.000038 0.000431 5 H 0.000295 0.000173 -0.000028 0.000308 0.000100 -0.000406 6 H -0.000001 0.000001 0.000000 -0.000065 0.000000 -0.000002 7 H 0.016792 0.000064 -0.000753 0.000049 0.000179 -0.000865 8 H 0.000060 -0.000011 0.000013 -0.000002 0.000000 -0.000007 9 C -0.044545 -0.062937 -0.042308 0.363671 0.008723 0.003545 10 C 0.233187 -0.052981 0.372983 -0.045490 0.002260 0.006503 11 H -0.000004 0.000000 0.000011 0.000000 0.000000 0.000000 12 H 0.000007 -0.000139 0.000002 -0.000728 0.000001 0.000000 13 C 0.000026 -0.000009 0.001835 -0.000181 0.000000 0.000000 14 C 0.000008 -0.000009 -0.000051 0.000666 0.000002 -0.000003 15 H 0.000004 -0.000005 -0.000095 0.005588 0.000000 0.000000 16 H 0.000000 0.000000 0.000010 -0.000414 0.000000 0.000000 17 H 0.000000 0.000000 0.000007 0.000000 0.000000 0.000000 18 O -0.043486 0.261048 0.002619 -0.033353 -0.053531 -0.033358 19 O 8.159415 0.255491 -0.033357 0.002653 -0.049212 -0.031763 20 C 0.255491 4.659622 0.006256 0.005381 0.353083 0.371281 21 H -0.033357 0.006256 0.523992 0.000782 -0.000176 -0.000173 22 H 0.002653 0.005381 0.000782 0.563377 0.000645 -0.000322 23 H -0.049212 0.353083 -0.000176 0.000645 0.666890 -0.063882 24 H -0.031763 0.371281 -0.000173 -0.000322 -0.063882 0.590434 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.043356 -0.027367 0.000695 0.003892 0.005566 0.004001 2 C -0.027367 0.959644 0.000356 -0.006579 -0.007914 -0.020947 3 C 0.000695 0.000356 0.001626 0.000936 0.000137 -0.001518 4 C 0.003892 -0.006579 0.000936 0.017629 0.003861 -0.008564 5 H 0.005566 -0.007914 0.000137 0.003861 0.013650 -0.008337 6 H 0.004001 -0.020947 -0.001518 -0.008564 -0.008337 0.080386 7 H 0.000083 0.003090 -0.000077 -0.004791 -0.001043 0.000880 8 H 0.000508 0.000195 -0.000324 -0.002333 -0.000304 0.001531 9 C 0.000007 -0.009691 0.000032 -0.000375 0.000684 -0.000100 10 C 0.001029 -0.026680 -0.000420 0.002196 0.000692 -0.000208 11 H -0.000014 -0.000052 0.000424 -0.000146 0.000005 -0.000049 12 H 0.003680 -0.016295 0.000028 0.000246 0.001400 -0.002625 13 C 0.000648 -0.004228 -0.001209 -0.000042 -0.000014 0.000266 14 C 0.001020 -0.020845 0.001002 0.000722 0.000229 -0.001127 15 H 0.000567 -0.016275 0.000046 0.000054 0.000051 -0.000269 16 H -0.000864 -0.015401 -0.000561 -0.000107 -0.000096 0.002019 17 H -0.000021 0.000097 0.000271 0.000002 0.000000 0.000003 18 O 0.000661 -0.007933 -0.000001 0.000115 0.000093 -0.000022 19 O -0.000044 0.001156 0.000027 -0.000486 -0.000212 0.000012 20 C -0.000172 0.001976 0.000001 -0.000100 -0.000274 0.000022 21 H -0.000003 -0.000171 -0.000007 0.000017 0.000002 0.000000 22 H 0.000386 -0.020560 -0.000003 0.000052 0.000083 -0.000044 23 H -0.000002 0.000084 0.000000 -0.000004 -0.000019 0.000000 24 H -0.000021 0.000010 0.000000 -0.000008 0.000017 0.000000 7 8 9 10 11 12 1 C 0.000083 0.000508 0.000007 0.001029 -0.000014 0.003680 2 C 0.003090 0.000195 -0.009691 -0.026680 -0.000052 -0.016295 3 C -0.000077 -0.000324 0.000032 -0.000420 0.000424 0.000028 4 C -0.004791 -0.002333 -0.000375 0.002196 -0.000146 0.000246 5 H -0.001043 -0.000304 0.000684 0.000692 0.000005 0.001400 6 H 0.000880 0.001531 -0.000100 -0.000208 -0.000049 -0.002625 7 H 0.003667 0.001212 0.000153 -0.004560 -0.000165 -0.000075 8 H 0.001212 -0.000336 -0.000017 -0.000091 -0.000162 -0.000009 9 C 0.000153 -0.000017 -0.233735 0.001059 0.000004 0.002269 10 C -0.004560 -0.000091 0.001059 0.503926 0.000050 0.000514 11 H -0.000165 -0.000162 0.000004 0.000050 0.000640 0.000001 12 H -0.000075 -0.000009 0.002269 0.000514 0.000001 -0.021817 13 C 0.000016 0.000066 0.000222 0.000421 -0.000240 0.000030 14 C -0.000096 -0.000047 0.001308 0.000569 -0.000012 0.002899 15 H -0.000051 -0.000005 0.001333 0.001115 0.000017 0.001946 16 H 0.000029 0.000017 -0.000275 -0.000125 -0.000024 -0.002445 17 H 0.000003 0.000000 0.000000 -0.000008 -0.000036 0.000004 18 O -0.000158 0.000000 0.021087 -0.003616 0.000000 0.000191 19 O 0.001625 0.000021 0.001002 -0.060959 -0.000002 -0.000014 20 C 0.000133 0.000004 0.003515 -0.002686 0.000000 -0.000094 21 H -0.000049 -0.000001 0.000503 -0.001929 0.000001 0.000002 22 H -0.000053 -0.000001 0.009608 -0.004218 0.000000 0.001542 23 H 0.000014 0.000000 -0.001341 0.004633 0.000000 -0.000005 24 H 0.000026 0.000000 -0.000100 0.000013 0.000000 0.000001 13 14 15 16 17 18 1 C 0.000648 0.001020 0.000567 -0.000864 -0.000021 0.000661 2 C -0.004228 -0.020845 -0.016275 -0.015401 0.000097 -0.007933 3 C -0.001209 0.001002 0.000046 -0.000561 0.000271 -0.000001 4 C -0.000042 0.000722 0.000054 -0.000107 0.000002 0.000115 5 H -0.000014 0.000229 0.000051 -0.000096 0.000000 0.000093 6 H 0.000266 -0.001127 -0.000269 0.002019 0.000003 -0.000022 7 H 0.000016 -0.000096 -0.000051 0.000029 0.000003 -0.000158 8 H 0.000066 -0.000047 -0.000005 0.000017 0.000000 0.000000 9 C 0.000222 0.001308 0.001333 -0.000275 0.000000 0.021087 10 C 0.000421 0.000569 0.001115 -0.000125 -0.000008 -0.003616 11 H -0.000240 -0.000012 0.000017 -0.000024 -0.000036 0.000000 12 H 0.000030 0.002899 0.001946 -0.002445 0.000004 0.000191 13 C 0.004104 0.001670 0.002937 -0.002237 0.000062 0.000001 14 C 0.001670 -0.043666 0.000870 0.007186 0.000236 0.000056 15 H 0.002937 0.000870 0.037665 -0.012594 0.000021 0.000036 16 H -0.002237 0.007186 -0.012594 0.058170 0.000164 -0.000002 17 H 0.000062 0.000236 0.000021 0.000164 -0.001618 0.000000 18 O 0.000001 0.000056 0.000036 -0.000002 0.000000 -0.021792 19 O -0.000006 -0.000005 -0.000004 0.000000 0.000000 0.000291 20 C -0.000001 -0.000015 -0.000012 0.000001 0.000000 -0.004535 21 H 0.000029 -0.000002 0.000027 -0.000001 0.000000 0.000032 22 H 0.000071 0.000473 0.002382 -0.000210 -0.000001 0.002415 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000960 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000358 19 20 21 22 23 24 1 C -0.000044 -0.000172 -0.000003 0.000386 -0.000002 -0.000021 2 C 0.001156 0.001976 -0.000171 -0.020560 0.000084 0.000010 3 C 0.000027 0.000001 -0.000007 -0.000003 0.000000 0.000000 4 C -0.000486 -0.000100 0.000017 0.000052 -0.000004 -0.000008 5 H -0.000212 -0.000274 0.000002 0.000083 -0.000019 0.000017 6 H 0.000012 0.000022 0.000000 -0.000044 0.000000 0.000000 7 H 0.001625 0.000133 -0.000049 -0.000053 0.000014 0.000026 8 H 0.000021 0.000004 -0.000001 -0.000001 0.000000 0.000000 9 C 0.001002 0.003515 0.000503 0.009608 -0.001341 -0.000100 10 C -0.060959 -0.002686 -0.001929 -0.004218 0.004633 0.000013 11 H -0.000002 0.000000 0.000001 0.000000 0.000000 0.000000 12 H -0.000014 -0.000094 0.000002 0.001542 -0.000005 0.000001 13 C -0.000006 -0.000001 0.000029 0.000071 0.000000 0.000000 14 C -0.000005 -0.000015 -0.000002 0.000473 0.000000 0.000000 15 H -0.000004 -0.000012 0.000027 0.002382 0.000000 0.000000 16 H 0.000000 0.000001 -0.000001 -0.000210 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 18 O 0.000291 -0.004535 0.000032 0.002415 -0.000960 0.000358 19 O 0.107411 0.001765 0.000309 0.000154 -0.002279 0.000067 20 C 0.001765 0.002300 -0.000124 -0.000464 -0.000604 0.000375 21 H 0.000309 -0.000124 -0.019590 0.000124 -0.000016 0.000005 22 H 0.000154 -0.000464 0.000124 0.027293 -0.000232 0.000013 23 H -0.002279 -0.000604 -0.000016 -0.000232 0.001943 0.000275 24 H 0.000067 0.000375 0.000005 0.000013 0.000275 -0.001304 Mulliken charges and spin densities: 1 2 1 C -0.281294 -0.049122 2 C -0.113121 0.765671 3 C -0.106677 0.001461 4 C -0.308368 0.006187 5 H 0.140950 0.008257 6 H 0.136737 0.045311 7 H 0.168117 -0.000188 8 H 0.132495 -0.000078 9 C 0.082575 -0.202850 10 C 0.046981 0.410716 11 H 0.116569 0.000241 12 H 0.122274 -0.028625 13 C -0.110338 0.002568 14 C -0.307325 -0.047576 15 H 0.133072 0.019858 16 H 0.145595 0.032645 17 H 0.115377 -0.000822 18 O -0.480999 -0.013679 19 O -0.459631 0.049829 20 C 0.201364 0.001012 21 H 0.166846 -0.020841 22 H 0.165463 0.018810 23 H 0.134977 0.001489 24 H 0.158361 -0.000272 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.003607 0.004446 2 C 0.009153 0.737046 3 C 0.009892 0.001702 4 C -0.007756 0.005921 9 C 0.248038 -0.184040 10 C 0.213826 0.389874 13 C 0.005039 0.001745 14 C -0.028658 0.004927 18 O -0.480999 -0.013679 19 O -0.459631 0.049829 20 C 0.494703 0.002229 APT charges: 1 1 C 0.032719 2 C 0.171603 3 C 0.021809 4 C 0.086670 5 H -0.021457 6 H -0.066085 7 H -0.013999 8 H -0.051854 9 C 0.323929 10 C 0.171911 11 H -0.019468 12 H -0.063932 13 C -0.000440 14 C 0.071062 15 H -0.051937 16 H -0.085088 17 H -0.020167 18 O -0.616164 19 O -0.633676 20 C 0.780023 21 H 0.088148 22 H 0.040383 23 H -0.107061 24 H -0.036932 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.054823 2 C 0.107672 3 C 0.002341 4 C 0.020817 9 C 0.364311 10 C 0.260059 13 C -0.020606 14 C -0.065962 18 O -0.616164 19 O -0.633676 20 C 0.636031 Electronic spatial extent (au): = 1743.6784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1503 Y= 0.4256 Z= -0.3388 Tot= 0.5644 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.7207 YY= -65.1673 ZZ= -64.5040 XY= -1.2165 XZ= 1.7484 YZ= -2.7889 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0767 YY= -0.3700 ZZ= 0.2933 XY= -1.2165 XZ= 1.7484 YZ= -2.7889 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.0083 YYY= 3.5109 ZZZ= -3.5409 XYY= -0.7382 XXY= -4.0002 XXZ= 2.7315 XZZ= 3.4641 YZZ= -2.1997 YYZ= -0.1315 XYZ= -5.7724 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1381.3348 YYYY= -470.8013 ZZZZ= -390.9226 XXXY= -24.0014 XXXZ= 29.7449 YYYX= 8.6757 YYYZ= -0.1705 ZZZX= 4.9053 ZZZY= 4.7308 XXYY= -320.5828 XXZZ= -300.8661 YYZZ= -146.1085 XXYZ= -10.1998 YYXZ= 3.5463 ZZXY= -4.4607 N-N= 6.362796405276D+02 E-N=-2.438743149771D+03 KE= 4.964192679910D+02 Exact polarizability: 114.931 -9.530 98.135 -0.426 -1.957 90.698 Approx polarizability: 151.526 -23.771 161.915 -6.193 4.332 141.923 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01495 -16.80408 -5.99611 -5.60524 2 C(13) 0.17237 193.77830 69.14491 64.63748 3 C(13) -0.00079 -0.88529 -0.31589 -0.29530 4 C(13) 0.00699 7.86039 2.80478 2.62194 5 H(1) 0.00462 20.63906 7.36453 6.88445 6 H(1) 0.02165 96.75922 34.52610 32.27540 7 H(1) -0.00024 -1.06361 -0.37952 -0.35478 8 H(1) -0.00037 -1.65393 -0.59016 -0.55169 9 C(13) -0.03800 -42.71632 -15.24225 -14.24863 10 C(13) 0.04773 53.65213 19.14442 17.89643 11 H(1) 0.00013 0.59884 0.21368 0.19975 12 H(1) -0.00811 -36.24068 -12.93157 -12.08859 13 C(13) 0.00099 1.11285 0.39709 0.37121 14 C(13) -0.01592 -17.89766 -6.38633 -5.97002 15 H(1) 0.00780 34.85963 12.43878 11.62792 16 H(1) 0.01593 71.22145 25.41359 23.75692 17 H(1) -0.00033 -1.49212 -0.53243 -0.49772 18 O(17) 0.00034 -0.20319 -0.07250 -0.06778 19 O(17) 0.01682 -10.19571 -3.63808 -3.40092 20 C(13) -0.00065 -0.73584 -0.26257 -0.24545 21 H(1) -0.00688 -30.73722 -10.96780 -10.25283 22 H(1) 0.01068 47.73408 17.03271 15.92237 23 H(1) -0.00004 -0.19537 -0.06971 -0.06517 24 H(1) -0.00001 -0.04137 -0.01476 -0.01380 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.006688 0.005456 0.001232 2 Atom 0.362895 -0.361474 -0.001421 3 Atom 0.001550 0.001013 -0.002564 4 Atom -0.007517 0.011352 -0.003835 5 Atom -0.005303 0.000148 0.005154 6 Atom -0.003334 0.000460 0.002875 7 Atom -0.002690 0.006020 -0.003329 8 Atom -0.002115 0.004103 -0.001989 9 Atom -0.105598 0.085370 0.020228 10 Atom 0.220676 -0.164100 -0.056576 11 Atom 0.000206 0.001059 -0.001265 12 Atom -0.011852 0.025492 -0.013640 13 Atom 0.003806 -0.002715 -0.001091 14 Atom 0.011301 -0.010226 -0.001075 15 Atom -0.003146 -0.003606 0.006752 16 Atom 0.007035 -0.004239 -0.002796 17 Atom 0.001714 -0.002015 0.000302 18 Atom -0.036113 0.013369 0.022744 19 Atom 0.077619 -0.118812 0.041193 20 Atom 0.000979 -0.004354 0.003374 21 Atom 0.002017 -0.024052 0.022035 22 Atom 0.002977 -0.006299 0.003322 23 Atom 0.004165 -0.002951 -0.001214 24 Atom 0.000985 -0.003567 0.002582 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005374 -0.008250 -0.013495 2 Atom -0.192811 -0.562608 0.142108 3 Atom 0.005563 -0.000984 0.002160 4 Atom 0.005284 -0.000418 0.004787 5 Atom -0.005425 0.004074 -0.009248 6 Atom 0.002117 -0.006735 -0.007103 7 Atom -0.000039 -0.002986 -0.001192 8 Atom 0.001894 -0.001294 -0.001407 9 Atom -0.052257 0.118814 0.041106 10 Atom 0.188916 -0.291207 -0.122070 11 Atom 0.002283 0.000636 0.001517 12 Atom 0.023339 -0.002525 0.045721 13 Atom 0.005081 0.004511 0.003219 14 Atom -0.006325 0.013358 -0.002496 15 Atom -0.005302 0.006787 -0.006375 16 Atom -0.006531 0.005078 -0.001041 17 Atom 0.001150 0.002919 0.001425 18 Atom -0.046752 0.065987 0.037349 19 Atom 0.116572 -0.221095 -0.098058 20 Atom 0.001088 0.005414 0.001857 21 Atom 0.012954 0.012551 0.008864 22 Atom 0.008968 -0.006414 0.004465 23 Atom 0.000998 0.003557 0.000209 24 Atom -0.001365 0.002775 -0.000376 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0128 -1.717 -0.613 -0.573 0.6516 0.3176 0.6889 1 C(13) Bbb -0.0075 -1.012 -0.361 -0.338 0.6818 -0.6433 -0.3482 Bcc 0.0203 2.729 0.974 0.910 0.3326 0.6966 -0.6357 Baa -0.4118 -55.264 -19.719 -18.434 0.3555 -0.6179 0.7013 2 C(13) Bbb -0.4088 -54.857 -19.574 -18.298 0.4956 0.7607 0.4191 Bcc 0.8206 110.121 39.294 36.732 0.7925 -0.1986 -0.5767 Baa -0.0058 -0.784 -0.280 -0.262 -0.5412 0.6185 -0.5697 3 C(13) Bbb -0.0011 -0.144 -0.051 -0.048 -0.4516 0.3577 0.8174 Bcc 0.0069 0.928 0.331 0.310 0.7093 0.6996 0.0857 Baa -0.0095 -1.268 -0.453 -0.423 0.8963 -0.3023 0.3244 4 C(13) Bbb -0.0044 -0.596 -0.213 -0.199 -0.3806 -0.1492 0.9126 Bcc 0.0139 1.864 0.665 0.622 0.2275 0.9415 0.2488 Baa -0.0090 -4.783 -1.707 -1.596 0.7245 0.6536 0.2191 5 H(1) Bbb -0.0054 -2.907 -1.037 -0.970 -0.6123 0.4641 0.6401 Bcc 0.0144 7.691 2.744 2.565 0.3167 -0.5978 0.7364 Baa -0.0084 -4.479 -1.598 -1.494 0.6978 0.3393 0.6309 6 H(1) Bbb -0.0034 -1.797 -0.641 -0.599 -0.5909 0.7705 0.2392 Bcc 0.0118 6.276 2.239 2.094 -0.4049 -0.5397 0.7381 Baa -0.0061 -3.245 -1.158 -1.083 0.6594 0.0758 0.7480 7 H(1) Bbb -0.0001 -0.054 -0.019 -0.018 0.7507 -0.1217 -0.6494 Bcc 0.0062 3.299 1.177 1.100 0.0418 0.9897 -0.1371 Baa -0.0034 -1.802 -0.643 -0.601 0.7656 -0.0736 0.6390 8 H(1) Bbb -0.0017 -0.894 -0.319 -0.298 -0.5752 0.3665 0.7314 Bcc 0.0051 2.696 0.962 0.899 0.2881 0.9275 -0.2382 Baa -0.1928 -25.870 -9.231 -8.629 0.8301 0.2310 -0.5076 9 C(13) Bbb 0.0871 11.691 4.171 3.900 0.5504 -0.4859 0.6790 Bcc 0.1057 14.180 5.060 4.730 0.0898 0.8430 0.5304 Baa -0.2438 -32.713 -11.673 -10.912 0.0665 0.7853 0.6156 10 C(13) Bbb -0.2390 -32.070 -11.443 -10.697 0.5989 -0.5249 0.6048 Bcc 0.4828 64.783 23.116 21.609 0.7981 0.3284 -0.5052 Baa -0.0022 -1.173 -0.419 -0.391 0.3774 -0.5950 0.7096 11 H(1) Bbb -0.0013 -0.685 -0.244 -0.228 0.7195 -0.2940 -0.6292 Bcc 0.0035 1.858 0.663 0.620 0.5830 0.7480 0.3172 Baa -0.0502 -26.764 -9.550 -8.927 0.3901 -0.5614 0.7298 12 H(1) Bbb -0.0102 -5.426 -1.936 -1.810 0.8862 0.0138 -0.4631 Bcc 0.0603 32.190 11.486 10.737 0.2499 0.8274 0.5029 Baa -0.0057 -0.764 -0.273 -0.255 -0.3391 0.8941 -0.2928 13 C(13) Bbb -0.0038 -0.505 -0.180 -0.168 -0.5439 0.0676 0.8364 Bcc 0.0095 1.269 0.453 0.423 0.7676 0.4428 0.4633 Baa -0.0123 -1.644 -0.587 -0.549 0.3882 0.8820 -0.2670 14 C(13) Bbb -0.0090 -1.207 -0.431 -0.403 -0.4025 0.4230 0.8119 Bcc 0.0213 2.852 1.018 0.951 0.8290 -0.2077 0.5192 Baa -0.0087 -4.633 -1.653 -1.546 0.6993 0.7147 -0.0123 15 H(1) Bbb -0.0053 -2.815 -1.004 -0.939 -0.5600 0.5585 0.6120 Bcc 0.0140 7.448 2.658 2.484 0.4443 -0.4211 0.7908 Baa -0.0076 -4.072 -1.453 -1.358 0.4762 0.8174 -0.3241 16 H(1) Bbb -0.0042 -2.215 -0.790 -0.739 -0.1472 0.4375 0.8871 Bcc 0.0118 6.287 2.243 2.097 0.8669 -0.3747 0.3287 Baa -0.0027 -1.451 -0.518 -0.484 0.1194 0.8485 -0.5156 17 H(1) Bbb -0.0018 -0.951 -0.339 -0.317 0.6537 -0.4580 -0.6024 Bcc 0.0045 2.402 0.857 0.801 0.7473 0.2651 0.6093 Baa -0.1082 7.827 2.793 2.611 0.7448 0.4405 -0.5011 18 O(17) Bbb 0.0414 -2.996 -1.069 -0.999 -0.4795 0.8757 0.0572 Bcc 0.0668 -4.831 -1.724 -1.611 0.4640 0.1977 0.8635 Baa -0.1738 12.577 4.488 4.195 -0.5383 0.8238 -0.1779 19 O(17) Bbb -0.1587 11.487 4.099 3.832 0.4693 0.4683 0.7486 Bcc 0.3326 -24.064 -8.587 -8.027 0.7000 0.3195 -0.6387 Baa -0.0048 -0.642 -0.229 -0.214 0.0639 0.9631 -0.2616 20 C(13) Bbb -0.0033 -0.443 -0.158 -0.148 0.7871 -0.2098 -0.5801 Bcc 0.0081 1.085 0.387 0.362 0.6135 0.1688 0.7714 Baa -0.0296 -15.819 -5.645 -5.277 -0.3521 0.9330 -0.0745 21 H(1) Bbb -0.0019 -0.997 -0.356 -0.333 0.8102 0.2640 -0.5233 Bcc 0.0315 16.816 6.000 5.609 0.4686 0.2446 0.8489 Baa -0.0147 -7.826 -2.793 -2.611 -0.5249 0.7633 -0.3766 22 H(1) Bbb 0.0042 2.232 0.796 0.744 0.3031 0.5810 0.7554 Bcc 0.0105 5.594 1.996 1.866 0.7954 0.2823 -0.5363 Baa -0.0033 -1.750 -0.624 -0.584 -0.3634 0.7523 0.5495 23 H(1) Bbb -0.0028 -1.474 -0.526 -0.492 -0.2710 -0.6497 0.7102 Bcc 0.0060 3.224 1.151 1.076 0.8913 0.1092 0.4400 Baa -0.0040 -2.120 -0.756 -0.707 0.3028 0.9502 -0.0738 24 H(1) Bbb -0.0009 -0.454 -0.162 -0.151 0.7310 -0.2812 -0.6218 Bcc 0.0048 2.573 0.918 0.858 0.6115 -0.1344 0.7797 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -481.4725 -5.3342 -0.0009 -0.0009 -0.0008 3.1079 Low frequencies --- 6.7205 37.5574 79.3440 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9463806 8.7073556 6.8205088 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 -- -481.4725 37.5475 79.3420 Red. masses -- 7.6909 4.1133 3.5325 Frc consts -- 1.0504 0.0034 0.0131 IR Inten -- 3.3583 0.1205 0.3430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.07 -0.03 0.12 0.05 -0.08 0.00 0.08 2 6 -0.40 0.05 0.26 -0.04 0.07 -0.02 -0.02 0.02 0.11 3 6 0.00 0.00 0.00 0.13 -0.06 0.06 0.21 0.02 -0.12 4 6 0.00 0.00 0.00 0.09 0.06 0.11 0.02 0.01 0.04 5 1 0.01 0.04 -0.04 -0.06 0.20 0.12 -0.13 0.00 0.16 6 1 0.00 -0.24 0.20 -0.08 0.12 -0.01 -0.14 -0.02 0.01 7 1 0.02 0.06 -0.01 0.13 0.09 0.17 0.07 -0.02 0.18 8 1 0.03 -0.04 -0.04 0.11 0.07 0.14 -0.10 0.02 -0.03 9 6 0.50 0.04 -0.33 0.03 0.07 0.09 -0.08 -0.04 -0.01 10 6 0.05 0.02 -0.01 -0.02 0.17 -0.05 -0.16 -0.09 0.05 11 1 0.02 0.00 -0.02 0.19 -0.11 0.09 0.35 0.02 -0.25 12 1 0.00 0.02 0.03 -0.12 0.12 -0.05 -0.01 0.00 0.12 13 6 -0.02 -0.01 0.00 0.10 -0.11 -0.04 0.20 0.03 -0.11 14 6 -0.08 0.01 0.02 0.02 -0.05 -0.10 0.02 0.03 0.07 15 1 0.11 -0.06 0.04 0.05 -0.10 -0.12 0.00 0.17 0.17 16 1 -0.16 0.08 -0.23 -0.03 -0.05 -0.20 -0.08 -0.11 0.09 17 1 0.00 -0.02 -0.02 0.14 -0.19 -0.08 0.33 0.02 -0.22 18 8 0.01 0.00 -0.02 -0.02 -0.14 0.10 0.02 0.04 -0.08 19 8 0.00 -0.04 0.02 -0.11 0.04 -0.16 -0.10 -0.05 0.06 20 6 0.01 -0.03 0.00 -0.10 -0.15 -0.04 0.01 0.04 -0.09 21 1 0.18 0.11 -0.11 -0.01 0.33 -0.10 -0.27 -0.16 0.14 22 1 -0.31 -0.05 0.16 0.12 0.12 0.22 -0.12 -0.05 -0.05 23 1 0.00 0.00 -0.03 -0.07 -0.17 0.03 -0.05 0.03 -0.23 24 1 0.03 0.02 0.03 -0.18 -0.28 -0.12 0.14 0.10 -0.05 4 5 6 A A A Frequencies -- 102.0241 126.8096 153.9522 Red. masses -- 3.3585 4.7943 2.9428 Frc consts -- 0.0206 0.0454 0.0411 IR Inten -- 0.2110 0.2183 3.5652 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 -0.07 -0.03 0.10 0.02 -0.08 -0.03 0.08 2 6 0.05 0.02 -0.03 -0.06 0.08 0.00 0.05 -0.06 0.04 3 6 0.10 0.00 -0.04 0.12 0.05 -0.03 -0.01 0.00 0.01 4 6 0.16 0.00 -0.09 0.11 0.10 -0.01 -0.13 -0.04 0.11 5 1 0.22 0.01 -0.14 -0.06 0.16 0.07 -0.13 -0.08 0.15 6 1 0.23 -0.07 0.01 -0.08 0.05 -0.03 -0.12 0.06 0.02 7 1 0.14 0.01 -0.14 0.15 0.19 0.01 -0.13 -0.14 0.20 8 1 0.19 -0.02 -0.09 0.15 0.05 -0.04 -0.26 0.02 0.11 9 6 0.01 0.04 -0.09 -0.10 -0.15 -0.04 -0.03 0.00 -0.08 10 6 -0.01 0.00 -0.03 0.11 -0.11 -0.07 0.06 0.02 -0.10 11 1 0.13 0.00 -0.06 0.23 0.03 -0.09 0.01 0.02 -0.04 12 1 0.06 0.02 -0.03 0.01 0.09 -0.06 0.12 -0.08 0.03 13 6 0.00 0.01 0.04 -0.03 0.04 0.03 0.09 0.01 -0.02 14 6 -0.05 0.01 0.08 -0.17 0.07 0.11 0.06 -0.01 0.05 15 1 -0.17 0.10 0.09 -0.31 0.20 0.14 0.06 0.05 0.09 16 1 -0.06 -0.08 0.19 -0.21 -0.08 0.25 0.04 -0.05 0.08 17 1 -0.05 0.00 0.08 -0.03 0.00 0.03 0.18 0.04 -0.10 18 8 -0.05 0.06 -0.04 -0.20 -0.14 0.06 -0.01 0.08 -0.10 19 8 -0.13 -0.03 0.07 0.22 -0.04 -0.09 0.11 0.06 -0.11 20 6 -0.20 -0.08 0.16 0.03 0.01 0.02 -0.10 -0.03 0.11 21 1 0.03 -0.02 -0.05 0.28 -0.11 -0.17 0.13 0.01 -0.13 22 1 0.05 0.03 -0.14 -0.09 -0.16 -0.07 -0.08 -0.01 -0.10 23 1 -0.09 -0.27 0.32 0.01 0.21 0.09 0.06 -0.19 0.44 24 1 -0.45 -0.03 0.21 0.08 -0.04 -0.03 -0.47 -0.05 0.13 7 8 9 A A A Frequencies -- 193.1261 205.3461 254.6287 Red. masses -- 2.9361 2.2078 2.3774 Frc consts -- 0.0645 0.0548 0.0908 IR Inten -- 2.0475 0.1648 1.4254 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 0.00 -0.06 -0.04 0.04 0.16 -0.01 -0.01 2 6 0.05 -0.03 0.01 0.00 -0.01 0.09 -0.12 0.06 0.07 3 6 -0.01 0.01 0.02 -0.01 0.02 0.05 -0.02 0.03 0.01 4 6 -0.10 -0.04 0.08 0.12 0.00 -0.07 -0.02 0.01 0.00 5 1 0.27 -0.08 -0.20 -0.13 -0.02 0.16 0.38 0.01 -0.33 6 1 0.32 0.03 0.18 -0.17 -0.12 -0.07 0.42 -0.11 0.30 7 1 -0.16 -0.25 0.12 0.16 0.22 -0.17 -0.08 -0.10 -0.03 8 1 -0.25 0.08 0.13 0.30 -0.13 -0.13 -0.06 0.06 0.04 9 6 0.01 0.02 -0.08 -0.07 -0.03 -0.04 -0.08 -0.05 0.06 10 6 0.07 0.03 -0.07 -0.03 -0.03 -0.02 -0.12 -0.05 0.08 11 1 -0.02 0.03 0.00 -0.13 0.04 0.12 -0.04 0.02 0.04 12 1 0.10 -0.04 -0.01 0.03 -0.03 0.10 -0.20 0.08 0.09 13 6 0.10 0.02 -0.05 0.02 0.03 0.06 0.03 0.01 -0.07 14 6 0.08 0.00 0.00 0.18 0.01 -0.08 0.01 0.01 -0.07 15 1 0.10 0.03 0.03 0.42 -0.21 -0.14 0.15 -0.05 -0.06 16 1 0.06 -0.02 -0.01 0.24 0.25 -0.32 -0.03 0.08 -0.24 17 1 0.18 0.03 -0.12 -0.08 0.06 0.14 0.07 -0.01 -0.10 18 8 -0.21 -0.06 0.08 -0.11 0.01 -0.01 0.01 0.00 -0.01 19 8 -0.07 -0.01 0.06 0.00 0.00 0.00 0.10 0.02 -0.08 20 6 -0.03 0.09 -0.05 -0.05 0.04 0.01 -0.01 -0.02 0.04 21 1 0.22 0.07 -0.17 0.02 -0.04 -0.05 -0.18 -0.08 0.12 22 1 0.00 0.02 -0.06 -0.14 -0.05 -0.04 -0.15 -0.06 0.08 23 1 -0.15 0.30 -0.24 -0.05 0.08 0.03 0.06 -0.06 0.19 24 1 0.24 0.09 -0.08 -0.04 0.04 0.02 -0.15 -0.05 0.03 10 11 12 A A A Frequencies -- 390.8468 466.0628 511.3819 Red. masses -- 2.0529 4.0433 4.1583 Frc consts -- 0.1848 0.5175 0.6407 IR Inten -- 0.1150 0.9744 1.3015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.02 -0.02 0.14 0.06 0.07 0.20 2 6 -0.01 0.00 -0.02 -0.11 -0.03 0.09 0.13 -0.10 0.04 3 6 0.17 0.00 -0.11 0.02 0.05 -0.04 -0.03 0.00 -0.16 4 6 -0.04 -0.05 0.05 -0.01 0.08 0.01 -0.05 0.24 -0.04 5 1 0.02 0.01 -0.04 0.17 -0.01 -0.07 0.11 -0.11 0.09 6 1 0.03 0.02 0.00 0.18 -0.08 0.32 0.15 0.16 0.29 7 1 -0.03 -0.31 0.31 0.02 0.17 -0.02 0.01 0.38 -0.04 8 1 -0.37 0.11 0.05 0.03 -0.02 -0.09 0.04 0.09 -0.16 9 6 0.00 0.00 0.00 -0.19 -0.08 0.10 0.08 0.03 -0.04 10 6 -0.02 0.00 0.01 0.27 0.08 -0.15 -0.09 -0.02 0.04 11 1 0.29 0.01 -0.24 0.14 0.00 -0.05 0.19 -0.13 -0.10 12 1 0.02 -0.02 -0.02 -0.23 0.02 0.08 0.20 0.02 -0.23 13 6 -0.14 0.02 0.15 -0.08 0.01 -0.06 -0.18 -0.05 -0.11 14 6 0.01 0.03 -0.04 -0.04 -0.04 -0.03 0.06 -0.21 0.05 15 1 0.17 -0.27 -0.19 0.15 -0.14 -0.01 0.09 -0.22 0.06 16 1 0.15 0.33 -0.20 0.00 0.11 -0.17 0.17 -0.10 0.10 17 1 -0.21 0.00 0.21 -0.03 -0.01 -0.10 -0.16 0.10 -0.11 18 8 0.00 0.00 0.01 0.11 0.05 -0.09 -0.04 -0.01 0.03 19 8 0.01 0.01 -0.01 -0.09 -0.05 0.10 0.02 0.02 -0.03 20 6 0.00 0.00 0.00 0.02 -0.04 -0.03 -0.01 0.02 0.01 21 1 -0.02 0.00 0.01 0.46 0.12 -0.29 -0.20 -0.05 0.12 22 1 -0.01 0.00 0.01 -0.08 -0.07 0.03 0.00 0.02 0.00 23 1 0.00 0.01 0.01 0.01 -0.11 -0.11 -0.01 0.04 0.03 24 1 -0.01 0.00 0.00 0.04 0.02 0.01 -0.02 0.00 0.00 13 14 15 A A A Frequencies -- 542.3016 628.0694 666.2938 Red. masses -- 4.3013 1.3210 1.1804 Frc consts -- 0.7453 0.3070 0.3088 IR Inten -- 0.6984 54.7789 34.6853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.12 -0.13 0.00 -0.01 0.01 -0.02 0.00 -0.02 2 6 0.07 0.29 0.19 0.01 -0.02 -0.02 0.01 -0.01 -0.03 3 6 -0.09 -0.21 -0.12 0.01 0.02 0.01 -0.04 -0.03 0.04 4 6 -0.09 0.04 -0.11 0.01 0.00 0.01 -0.04 0.00 0.01 5 1 -0.07 -0.10 -0.06 -0.01 0.01 0.03 0.04 -0.04 -0.10 6 1 -0.03 0.09 -0.15 -0.01 0.00 -0.02 0.06 0.03 0.06 7 1 -0.10 -0.09 -0.01 0.00 -0.01 0.00 -0.03 0.23 -0.20 8 1 -0.09 0.20 0.09 0.00 0.00 -0.01 0.25 -0.13 0.01 9 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 -0.01 -0.01 -0.11 -0.04 0.10 -0.01 0.00 0.01 11 1 -0.08 -0.20 -0.16 0.01 0.01 0.02 0.40 -0.04 -0.38 12 1 -0.27 0.31 0.37 0.03 -0.02 -0.04 0.17 -0.05 -0.07 13 6 0.04 -0.11 0.10 -0.01 0.01 -0.01 0.00 -0.01 0.07 14 6 0.10 -0.08 0.12 0.00 0.00 -0.01 -0.03 0.04 0.03 15 1 0.03 -0.18 0.01 -0.02 0.02 0.00 0.07 -0.18 -0.09 16 1 0.03 -0.08 -0.02 0.01 -0.02 0.03 0.06 0.24 -0.09 17 1 0.06 0.13 0.10 -0.02 -0.01 -0.01 0.47 -0.04 -0.34 18 8 0.01 0.00 -0.02 0.02 0.03 0.01 0.00 0.00 0.00 19 8 0.00 -0.02 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 0.27 0.07 -0.17 0.75 0.36 -0.51 0.01 0.01 -0.01 22 1 0.09 0.00 -0.10 0.01 -0.02 -0.07 0.02 0.00 -0.01 23 1 0.01 -0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 0.00 24 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 714.0770 735.5885 768.4346 Red. masses -- 1.9048 2.6584 1.5368 Frc consts -- 0.5723 0.8475 0.5347 IR Inten -- 7.5044 0.6650 7.0907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.04 0.04 -0.04 0.00 -0.08 -0.01 0.09 2 6 -0.02 -0.02 -0.02 0.04 0.02 0.03 -0.01 0.03 -0.02 3 6 0.00 -0.05 -0.03 -0.01 0.06 0.04 0.02 -0.06 -0.06 4 6 -0.01 0.02 -0.02 0.02 -0.01 0.02 -0.04 -0.04 0.00 5 1 0.05 0.05 -0.15 -0.10 -0.03 0.22 0.15 -0.06 -0.25 6 1 0.06 0.01 0.07 -0.12 -0.01 -0.19 0.21 0.01 0.40 7 1 0.01 0.02 0.03 -0.04 -0.11 -0.04 0.08 0.26 0.02 8 1 -0.01 0.05 0.02 -0.03 0.02 0.02 0.13 -0.23 -0.13 9 6 0.02 -0.09 0.07 0.05 0.03 0.03 -0.01 0.05 -0.01 10 6 0.04 0.01 0.01 0.08 -0.05 0.03 0.02 -0.03 0.02 11 1 -0.13 -0.03 0.04 0.18 0.02 -0.06 -0.19 0.00 0.03 12 1 0.53 -0.07 -0.32 -0.54 0.08 0.32 0.05 0.01 -0.02 13 6 0.05 -0.01 0.03 -0.07 0.01 -0.04 0.05 -0.01 0.04 14 6 0.03 0.01 0.02 -0.03 -0.03 -0.01 0.00 0.07 -0.04 15 1 0.00 0.05 0.03 0.00 -0.06 -0.02 -0.07 0.11 -0.04 16 1 -0.01 -0.04 0.02 0.04 0.04 0.00 -0.07 -0.03 -0.02 17 1 -0.07 0.05 0.14 0.12 -0.05 -0.21 -0.17 0.00 0.23 18 8 0.01 0.13 0.07 0.00 0.14 0.09 0.01 0.01 0.02 19 8 -0.01 -0.09 -0.06 0.01 -0.17 -0.13 0.00 -0.04 -0.04 20 6 -0.06 0.00 -0.04 -0.09 0.05 -0.03 -0.01 0.02 0.00 21 1 -0.08 0.15 0.03 -0.14 0.06 0.12 -0.01 -0.02 0.03 22 1 -0.55 -0.18 0.24 0.25 0.00 -0.27 0.49 0.09 -0.33 23 1 -0.11 0.08 -0.08 -0.17 0.10 -0.15 -0.03 0.00 -0.04 24 1 -0.01 0.01 -0.04 -0.02 0.06 -0.04 -0.01 0.01 -0.01 19 20 21 A A A Frequencies -- 815.7524 853.5313 867.9597 Red. masses -- 1.8185 1.8971 7.0329 Frc consts -- 0.7130 0.8143 3.1217 IR Inten -- 1.4836 4.1921 15.8898 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.10 -0.02 0.00 -0.10 0.01 0.02 0.01 2 6 0.03 0.09 0.07 -0.10 -0.08 0.02 -0.01 -0.02 -0.01 3 6 -0.06 -0.04 -0.03 0.03 0.05 0.06 -0.01 -0.01 -0.02 4 6 0.06 -0.09 -0.01 -0.01 0.12 -0.05 0.01 -0.01 0.00 5 1 -0.08 0.02 0.35 -0.03 0.00 -0.10 -0.01 0.05 0.06 6 1 -0.15 -0.12 -0.14 -0.05 -0.12 -0.11 -0.03 0.02 -0.04 7 1 -0.01 -0.27 -0.01 -0.06 -0.10 0.02 0.01 -0.03 0.01 8 1 -0.08 0.00 0.04 -0.16 0.26 0.03 -0.01 0.02 0.02 9 6 -0.03 -0.01 0.01 -0.05 0.03 0.00 -0.07 0.32 0.06 10 6 0.01 -0.01 0.00 0.02 -0.02 0.01 0.11 0.18 0.30 11 1 -0.08 -0.05 0.00 -0.01 0.02 0.17 -0.06 -0.01 0.01 12 1 0.61 0.07 -0.30 0.31 -0.12 -0.22 0.22 -0.04 -0.13 13 6 -0.05 -0.03 -0.09 0.07 0.00 0.02 0.01 0.00 -0.01 14 6 -0.08 0.07 0.00 -0.02 -0.09 0.09 -0.01 0.00 0.02 15 1 0.10 -0.05 -0.02 0.26 -0.24 0.11 0.07 -0.05 0.02 16 1 -0.12 0.16 -0.22 -0.07 0.05 -0.20 -0.02 0.05 -0.06 17 1 -0.02 -0.03 -0.12 0.04 0.03 0.06 -0.01 0.04 0.01 18 8 0.01 0.00 0.02 0.02 0.00 0.02 -0.18 -0.05 -0.27 19 8 -0.01 0.01 -0.01 -0.01 0.00 -0.02 0.16 -0.23 0.06 20 6 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 -0.17 -0.12 21 1 -0.01 -0.02 0.01 -0.01 -0.05 0.04 0.07 0.19 0.34 22 1 0.21 0.01 -0.15 0.52 0.09 -0.34 -0.25 0.32 0.14 23 1 0.00 -0.01 -0.01 0.00 -0.03 -0.02 -0.01 -0.03 -0.04 24 1 0.00 -0.02 -0.02 0.00 -0.02 -0.01 0.01 0.23 0.16 22 23 24 A A A Frequencies -- 891.5849 923.7011 942.2467 Red. masses -- 2.4485 2.2808 1.7251 Frc consts -- 1.1468 1.1466 0.9024 IR Inten -- 3.3738 0.4994 3.0335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.12 -0.06 0.00 -0.05 0.10 0.07 -0.01 0.03 2 6 0.11 0.02 0.08 0.04 0.12 -0.01 0.06 -0.03 -0.06 3 6 0.08 -0.02 0.08 0.05 0.11 0.09 0.02 -0.01 -0.04 4 6 -0.06 0.16 -0.03 -0.08 0.00 -0.12 -0.06 0.02 0.00 5 1 -0.04 -0.44 -0.10 -0.04 -0.24 0.12 -0.05 -0.13 0.19 6 1 0.02 -0.10 -0.01 -0.04 -0.18 0.05 -0.04 0.27 -0.13 7 1 -0.06 0.11 0.01 -0.16 -0.12 -0.21 -0.01 0.18 -0.04 8 1 -0.09 0.15 -0.04 -0.23 -0.07 -0.29 0.06 -0.11 -0.10 9 6 0.01 0.00 0.00 0.01 -0.01 0.01 0.04 -0.01 0.00 10 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 0.00 -0.02 11 1 0.18 -0.20 0.33 0.14 0.16 -0.07 -0.30 0.06 0.13 12 1 0.25 -0.16 0.30 0.10 0.25 -0.29 -0.26 0.01 0.11 13 6 -0.04 -0.11 -0.06 0.07 0.02 0.11 0.12 0.01 0.00 14 6 -0.05 0.16 -0.05 -0.03 -0.12 -0.10 -0.15 0.00 0.07 15 1 -0.04 0.14 -0.05 -0.35 -0.11 -0.23 0.20 -0.36 -0.05 16 1 -0.06 0.11 -0.04 -0.15 -0.31 -0.06 -0.16 0.30 -0.39 17 1 -0.16 -0.40 0.01 0.11 -0.09 0.08 -0.09 0.04 0.19 18 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 19 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 20 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 21 1 0.00 0.02 0.00 -0.01 0.01 0.01 0.00 0.03 -0.04 22 1 -0.10 -0.01 0.07 -0.09 -0.02 0.05 -0.16 -0.02 0.17 23 1 0.00 0.01 0.01 0.00 0.01 0.00 -0.01 0.03 0.01 24 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.02 25 26 27 A A A Frequencies -- 949.4642 997.7598 1000.9488 Red. masses -- 3.3062 1.6144 1.7565 Frc consts -- 1.7560 0.9469 1.0369 IR Inten -- 67.2275 0.8487 0.6672 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.02 -0.01 0.08 0.06 -0.01 0.07 2 6 0.01 0.00 0.00 -0.02 -0.06 -0.04 -0.04 -0.08 -0.03 3 6 0.01 0.00 -0.01 0.00 -0.07 -0.06 -0.11 -0.08 0.02 4 6 -0.01 0.00 0.01 0.04 0.08 -0.07 0.01 0.08 -0.04 5 1 -0.01 -0.02 0.02 0.01 0.04 0.10 -0.03 0.06 0.22 6 1 -0.01 0.06 -0.03 -0.04 -0.14 0.04 -0.08 -0.08 -0.08 7 1 0.00 0.06 -0.01 0.01 -0.18 0.11 -0.08 -0.16 -0.04 8 1 0.04 -0.05 -0.02 -0.20 0.24 -0.01 -0.09 0.23 0.07 9 6 -0.04 0.05 -0.08 0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.03 -0.05 0.04 0.01 -0.01 0.01 0.01 -0.01 0.01 11 1 -0.04 0.01 0.03 -0.42 -0.04 0.29 0.46 -0.12 -0.45 12 1 -0.08 -0.01 0.07 -0.17 -0.03 0.02 -0.18 -0.05 0.01 13 6 0.01 0.00 0.00 -0.01 -0.01 0.12 0.10 -0.01 0.03 14 6 -0.02 0.00 0.01 -0.01 0.07 -0.04 0.01 0.08 -0.05 15 1 0.02 -0.04 -0.01 -0.11 0.07 -0.08 -0.03 0.17 0.00 16 1 -0.01 0.04 -0.04 0.04 0.04 0.09 -0.03 -0.03 0.02 17 1 -0.02 0.00 0.02 0.55 -0.03 -0.37 -0.32 0.06 0.40 18 8 -0.03 0.13 0.13 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.05 0.13 0.08 0.00 0.01 0.00 0.00 0.01 0.00 20 6 0.00 -0.27 -0.18 -0.02 0.00 -0.01 -0.02 0.00 -0.01 21 1 0.16 -0.42 0.08 0.02 -0.03 0.00 0.02 -0.03 0.01 22 1 -0.25 -0.07 -0.40 0.01 0.01 0.02 0.04 0.01 0.00 23 1 0.00 -0.15 -0.11 -0.02 0.00 -0.01 -0.02 0.00 -0.01 24 1 -0.01 -0.45 -0.31 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 28 29 30 A A A Frequencies -- 1012.9377 1041.1719 1048.9691 Red. masses -- 4.7398 4.0327 2.0044 Frc consts -- 2.8653 2.5757 1.2994 IR Inten -- 2.3926 2.6372 7.2201 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.02 0.02 0.00 -0.02 0.14 -0.06 -0.06 2 6 0.01 0.02 0.00 0.01 0.00 0.01 -0.09 -0.02 0.05 3 6 0.00 0.01 0.01 0.01 0.01 -0.02 0.04 -0.01 -0.09 4 6 0.01 -0.02 0.01 -0.02 0.00 0.03 -0.09 0.05 0.11 5 1 0.01 -0.01 -0.07 -0.02 -0.03 0.03 -0.12 -0.14 0.31 6 1 0.04 -0.04 0.06 -0.01 0.03 -0.05 -0.12 0.14 -0.37 7 1 0.01 -0.01 0.01 -0.01 0.08 -0.02 -0.06 0.36 -0.11 8 1 0.02 -0.02 0.01 0.10 -0.05 0.04 0.32 -0.10 0.16 9 6 0.18 -0.16 0.21 -0.08 0.05 -0.11 -0.01 -0.03 0.03 10 6 0.04 -0.06 0.05 0.21 -0.10 0.24 -0.01 0.02 -0.01 11 1 0.03 0.00 0.01 -0.04 0.03 -0.01 -0.14 0.04 -0.01 12 1 0.01 0.02 -0.01 0.06 -0.03 0.03 0.20 -0.09 -0.03 13 6 -0.01 0.00 -0.03 0.00 0.01 0.01 -0.03 0.03 0.08 14 6 0.00 -0.01 0.02 0.00 -0.01 -0.02 0.04 -0.01 -0.10 15 1 0.06 -0.03 0.04 -0.08 -0.01 -0.06 -0.15 0.20 -0.02 16 1 0.00 0.03 -0.02 -0.04 -0.06 -0.03 -0.15 -0.31 -0.02 17 1 -0.04 -0.01 0.00 0.00 0.03 0.01 0.08 0.12 0.00 18 8 -0.02 -0.03 -0.14 0.12 -0.15 0.01 -0.01 0.01 -0.01 19 8 0.09 0.15 0.10 -0.09 0.10 -0.10 0.01 0.00 0.01 20 6 -0.32 0.05 -0.20 -0.13 0.16 0.02 0.00 0.00 -0.01 21 1 0.13 -0.11 0.02 0.20 -0.22 0.30 -0.04 0.06 0.00 22 1 0.55 -0.10 0.18 -0.61 -0.08 -0.11 0.19 -0.01 -0.09 23 1 -0.32 0.24 -0.12 -0.14 -0.18 -0.24 0.01 0.02 0.03 24 1 -0.26 0.07 -0.19 -0.11 0.01 -0.09 -0.01 0.01 0.00 31 32 33 A A A Frequencies -- 1061.3007 1085.6002 1121.9710 Red. masses -- 1.6407 1.8446 1.4571 Frc consts -- 1.0888 1.2809 1.0807 IR Inten -- 7.2994 75.1413 2.3975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.08 -0.03 -0.01 -0.01 0.01 0.00 0.11 -0.01 2 6 0.07 0.02 0.02 0.01 0.00 -0.02 0.04 -0.08 0.10 3 6 -0.08 0.01 -0.04 -0.01 -0.01 0.00 -0.01 0.03 0.01 4 6 0.11 0.05 0.07 0.01 0.01 0.00 0.00 -0.03 -0.05 5 1 0.01 -0.24 -0.16 0.00 -0.06 -0.01 0.06 0.43 -0.03 6 1 0.06 -0.17 0.13 0.01 -0.03 0.03 0.05 0.30 0.02 7 1 0.19 0.00 0.33 0.02 -0.02 0.03 0.00 -0.06 -0.04 8 1 0.08 0.26 0.31 -0.01 0.03 0.02 -0.12 -0.06 -0.16 9 6 0.01 0.01 0.00 0.06 -0.13 0.03 0.01 -0.01 0.01 10 6 -0.01 0.00 -0.01 0.06 0.03 0.10 0.00 0.00 0.00 11 1 -0.07 0.10 -0.21 -0.01 -0.01 0.00 -0.02 0.10 -0.11 12 1 0.13 -0.07 0.14 -0.11 0.04 0.00 0.24 -0.38 0.50 13 6 0.02 0.06 0.00 0.01 0.00 -0.01 0.00 -0.01 0.02 14 6 -0.06 -0.05 -0.04 -0.01 0.01 0.01 -0.03 -0.01 -0.06 15 1 -0.26 -0.21 -0.25 0.00 -0.02 -0.01 -0.16 -0.05 -0.14 16 1 -0.19 -0.12 -0.20 0.03 0.05 0.01 -0.20 -0.18 -0.16 17 1 0.04 0.34 0.01 0.00 0.01 0.00 0.03 -0.11 -0.01 18 8 0.00 0.01 0.00 -0.09 0.01 -0.06 -0.01 0.00 -0.01 19 8 0.00 -0.01 0.00 -0.07 0.06 -0.02 0.00 0.00 0.00 20 6 0.00 -0.01 0.00 0.11 -0.01 0.00 0.01 0.00 0.00 21 1 0.01 -0.02 -0.02 -0.23 0.55 0.14 -0.02 0.04 0.00 22 1 -0.03 0.01 0.05 -0.06 -0.32 -0.60 0.05 -0.02 -0.05 23 1 0.00 0.01 0.00 0.18 -0.08 0.14 0.02 0.00 0.02 24 1 0.01 0.00 0.01 -0.12 -0.03 0.00 -0.02 0.00 0.00 34 35 36 A A A Frequencies -- 1164.4441 1181.9719 1187.3362 Red. masses -- 1.5296 1.1126 2.2970 Frc consts -- 1.2220 0.9158 1.9079 IR Inten -- 7.3601 1.8051 241.2599 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 -0.01 0.03 -0.03 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 0.02 0.05 0.01 0.00 0.00 5 1 0.00 0.01 0.00 0.04 0.38 0.03 0.00 0.02 0.00 6 1 0.00 0.00 0.00 -0.05 -0.28 -0.03 0.01 0.08 -0.01 7 1 0.00 0.00 0.00 -0.14 -0.02 -0.20 0.04 0.02 0.06 8 1 -0.01 0.00 -0.01 -0.04 -0.13 -0.15 -0.06 -0.01 -0.06 9 6 -0.01 -0.03 -0.02 0.00 0.00 0.01 -0.05 0.01 -0.06 10 6 -0.01 0.03 0.01 0.00 -0.01 0.00 -0.06 0.08 -0.06 11 1 0.00 -0.01 0.01 0.15 -0.25 0.31 0.00 -0.02 0.02 12 1 -0.01 -0.01 0.02 0.08 -0.11 0.15 0.01 -0.01 0.02 13 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.02 0.00 -0.01 14 6 0.00 0.00 0.00 0.01 0.01 0.03 -0.01 0.00 0.00 15 1 -0.02 -0.01 -0.02 -0.29 -0.24 -0.29 -0.10 -0.08 -0.10 16 1 0.01 0.01 0.01 0.12 0.10 0.11 0.12 0.10 0.11 17 1 0.00 0.01 0.00 -0.02 0.41 0.04 0.00 0.05 0.01 18 8 0.03 0.01 -0.05 -0.01 0.01 -0.01 0.11 -0.09 0.08 19 8 0.03 0.04 -0.02 -0.01 0.00 -0.01 0.12 -0.05 0.11 20 6 -0.07 -0.10 0.15 0.01 0.00 0.00 -0.11 0.05 -0.08 21 1 -0.07 0.15 0.01 0.02 -0.03 0.00 -0.30 0.55 -0.06 22 1 -0.02 -0.07 -0.19 0.03 0.01 0.04 -0.23 -0.14 -0.53 23 1 -0.38 0.29 -0.39 0.01 0.01 0.01 -0.04 -0.08 0.01 24 1 0.70 -0.09 0.11 -0.01 -0.01 -0.01 -0.17 0.16 0.01 37 38 39 A A A Frequencies -- 1198.1479 1222.6320 1228.7722 Red. masses -- 1.1338 1.0909 1.1584 Frc consts -- 0.9590 0.9608 1.0305 IR Inten -- 1.3527 6.0635 6.3441 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.00 0.00 0.00 0.04 -0.02 -0.02 2 6 -0.02 0.03 -0.04 -0.01 0.00 0.00 -0.07 0.01 0.03 3 6 -0.03 -0.02 0.03 0.00 0.00 0.00 -0.04 0.00 0.02 4 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 -0.02 5 1 0.00 -0.08 0.00 0.00 -0.03 0.01 -0.04 -0.18 0.07 6 1 0.04 0.35 -0.02 0.00 0.05 -0.01 0.03 0.38 -0.08 7 1 0.15 0.04 0.23 0.03 0.02 0.05 0.23 0.14 0.34 8 1 -0.25 -0.14 -0.33 -0.02 -0.01 -0.02 -0.17 -0.07 -0.22 9 6 0.00 0.00 0.00 -0.02 0.02 -0.03 0.00 -0.01 0.01 10 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.01 0.00 0.01 11 1 0.26 -0.24 0.19 -0.01 0.02 -0.02 -0.05 0.06 -0.07 12 1 0.00 -0.01 0.01 0.01 0.00 -0.01 0.09 -0.02 -0.04 13 6 -0.04 0.01 0.02 0.01 0.00 0.00 0.03 -0.01 -0.03 14 6 0.04 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.13 0.15 0.16 -0.03 -0.02 -0.03 -0.25 -0.17 -0.24 16 1 -0.29 -0.21 -0.28 0.05 0.03 0.05 0.35 0.22 0.36 17 1 0.11 0.37 -0.07 0.00 -0.02 0.00 -0.01 -0.09 0.01 18 8 0.00 0.00 0.00 0.02 0.00 -0.03 -0.01 0.01 -0.01 19 8 0.00 0.00 0.00 -0.01 -0.03 0.02 -0.01 0.01 -0.02 20 6 0.00 0.00 0.00 0.00 0.03 0.01 0.01 -0.01 0.00 21 1 0.00 0.01 0.00 -0.06 0.15 0.02 0.06 -0.13 0.02 22 1 -0.02 -0.01 0.01 0.04 0.06 0.08 0.10 0.01 0.04 23 1 0.00 0.00 0.00 0.01 0.51 0.35 0.01 -0.07 -0.04 24 1 0.00 -0.01 -0.01 -0.01 -0.61 -0.43 0.01 0.07 0.06 40 41 42 A A A Frequencies -- 1285.3816 1309.4912 1349.4604 Red. masses -- 1.2624 1.2824 1.7171 Frc consts -- 1.2289 1.2957 1.8423 IR Inten -- 5.3254 2.0420 2.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.02 0.00 0.00 0.00 -0.04 -0.12 0.06 2 6 0.02 0.05 -0.04 0.00 0.00 0.00 -0.07 0.08 -0.09 3 6 -0.04 0.01 -0.02 0.00 0.00 0.00 0.00 0.03 -0.03 4 6 -0.01 0.06 0.06 0.00 0.00 0.00 0.06 0.05 0.02 5 1 0.06 0.42 0.01 0.00 -0.02 0.00 0.02 0.06 0.00 6 1 -0.08 -0.39 -0.09 0.00 0.01 0.00 0.06 0.57 0.05 7 1 0.14 0.22 0.26 0.00 -0.01 0.00 -0.25 -0.30 -0.39 8 1 -0.21 -0.15 -0.32 0.01 0.00 0.00 0.07 0.14 0.13 9 6 0.00 0.00 0.00 -0.05 -0.03 -0.09 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.04 -0.08 0.03 0.00 0.00 0.00 11 1 -0.15 0.20 -0.28 -0.01 0.01 0.00 -0.15 0.16 -0.14 12 1 0.03 -0.01 0.06 0.00 -0.01 0.02 0.11 -0.14 0.17 13 6 0.00 -0.03 0.01 0.00 0.00 0.00 -0.02 -0.04 -0.02 14 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.09 0.01 0.09 15 1 0.12 0.03 0.10 -0.01 -0.01 -0.01 -0.12 -0.10 -0.10 16 1 -0.07 -0.06 -0.09 0.01 0.00 0.01 -0.08 -0.08 -0.10 17 1 -0.01 -0.36 -0.01 0.00 -0.01 0.00 -0.05 -0.26 -0.01 18 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.03 0.03 0.02 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 -0.01 0.03 -0.01 -0.25 0.57 0.01 0.01 -0.03 0.00 22 1 -0.03 0.00 0.01 0.27 0.19 0.51 0.00 -0.01 -0.01 23 1 0.00 0.00 0.00 -0.01 -0.38 -0.26 0.00 0.02 0.01 24 1 0.00 0.01 0.00 0.00 -0.10 -0.07 0.00 0.02 0.01 43 44 45 A A A Frequencies -- 1368.4251 1389.7446 1411.8105 Red. masses -- 1.2952 1.9021 1.6296 Frc consts -- 1.4290 2.1644 1.9138 IR Inten -- 0.8628 11.0628 5.2647 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.01 0.05 0.12 0.04 -0.02 0.07 -0.07 2 6 -0.03 0.05 -0.06 -0.06 -0.02 -0.09 0.02 -0.08 0.07 3 6 0.02 -0.02 0.02 0.03 0.03 0.04 -0.03 -0.01 -0.04 4 6 0.04 0.03 0.06 -0.05 -0.05 -0.06 0.09 0.03 0.13 5 1 -0.06 -0.42 0.03 -0.05 -0.42 0.09 -0.06 -0.30 -0.07 6 1 -0.01 -0.17 0.04 -0.07 -0.39 -0.02 0.03 -0.04 0.01 7 1 -0.13 -0.13 -0.20 0.16 0.15 0.24 -0.18 -0.15 -0.34 8 1 -0.14 -0.13 -0.24 0.08 0.03 0.12 -0.26 -0.24 -0.41 9 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 -0.16 0.17 -0.20 -0.03 0.11 -0.07 -0.05 0.00 -0.04 12 1 0.18 -0.28 0.37 -0.04 -0.20 0.19 -0.20 0.22 -0.33 13 6 0.00 -0.04 0.00 -0.04 -0.04 -0.05 0.00 0.00 0.00 14 6 -0.04 -0.04 -0.04 0.12 0.07 0.12 0.03 0.06 0.03 15 1 0.22 0.13 0.21 -0.27 -0.22 -0.28 -0.18 -0.14 -0.21 16 1 0.17 0.10 0.16 -0.24 -0.19 -0.22 -0.16 -0.12 -0.10 17 1 0.03 0.28 0.01 -0.04 -0.01 -0.05 -0.02 -0.17 0.00 18 8 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 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.01 22 1 -0.01 0.00 -0.01 -0.01 0.00 -0.03 0.02 0.01 -0.01 23 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 46 47 48 A A A Frequencies -- 1441.0225 1457.6410 1491.1461 Red. masses -- 1.5008 1.3412 1.0865 Frc consts -- 1.8361 1.6790 1.4233 IR Inten -- 1.0391 5.6979 3.6777 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 2 6 -0.03 0.04 -0.05 0.00 0.00 0.00 0.00 0.01 -0.01 3 6 -0.08 0.03 -0.10 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.02 -0.03 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 -0.07 -0.23 0.08 -0.03 0.02 0.04 -0.14 0.05 0.21 6 1 0.05 -0.11 0.08 0.04 0.00 0.04 0.17 0.00 0.18 7 1 0.03 -0.03 0.03 0.00 0.03 -0.03 0.02 0.06 -0.03 8 1 0.03 -0.04 0.01 -0.04 0.03 0.02 -0.04 0.05 0.04 9 6 0.00 0.00 0.00 0.04 0.01 0.06 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.03 0.04 -0.03 0.00 0.00 0.00 11 1 0.29 -0.39 0.37 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.13 -0.19 0.24 0.02 -0.01 0.00 0.00 0.01 0.00 13 6 0.04 0.12 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 0.00 -0.06 0.00 0.00 0.00 0.00 -0.02 0.07 -0.02 15 1 0.05 -0.03 0.05 0.00 0.00 0.01 0.48 -0.43 -0.12 16 1 0.04 -0.03 0.03 0.00 0.00 0.00 -0.12 -0.45 0.44 17 1 -0.02 -0.61 0.02 0.00 -0.01 0.00 0.00 0.05 0.00 18 8 0.00 0.00 0.00 -0.04 0.00 -0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.03 -0.03 0.02 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.01 0.10 0.07 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.06 -0.16 -0.03 -0.01 0.01 0.00 22 1 -0.01 0.00 0.00 -0.10 -0.07 -0.17 -0.01 0.00 0.00 23 1 0.00 0.02 0.01 -0.02 -0.57 -0.41 0.00 0.02 0.01 24 1 0.00 0.01 0.01 -0.02 -0.52 -0.36 0.00 0.01 0.01 49 50 51 A A A Frequencies -- 1500.8176 1520.4193 1530.9958 Red. masses -- 1.0844 1.0964 3.8744 Frc consts -- 1.4391 1.4933 5.3506 IR Inten -- 1.3992 3.8851 56.3758 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.07 0.00 0.00 0.03 -0.01 0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.03 3 6 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 4 6 0.01 -0.02 0.00 0.03 -0.07 0.02 0.00 0.00 0.00 5 1 -0.35 0.09 0.51 0.14 -0.04 -0.19 -0.07 0.03 0.09 6 1 0.40 -0.04 0.43 -0.15 0.01 -0.16 0.08 -0.09 0.11 7 1 0.03 0.20 -0.12 0.08 0.55 -0.37 0.00 -0.01 0.01 8 1 -0.18 0.13 0.05 -0.53 0.36 0.17 0.02 -0.01 -0.01 9 6 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.07 -0.26 -0.20 10 6 0.00 -0.02 0.00 0.00 0.01 0.01 -0.04 0.33 0.15 11 1 -0.02 0.03 -0.02 0.02 -0.03 0.03 0.00 0.00 0.00 12 1 -0.01 0.00 -0.02 0.00 -0.01 0.03 -0.09 0.00 0.06 13 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 14 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.01 15 1 -0.19 0.18 0.06 0.02 -0.01 0.01 0.00 0.01 0.01 16 1 0.04 0.19 -0.19 0.00 -0.01 0.02 -0.04 0.00 -0.07 17 1 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 0.00 20 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.04 -0.03 21 1 -0.02 0.03 -0.01 0.00 -0.01 0.01 0.25 -0.45 0.27 22 1 -0.01 0.01 0.00 0.02 0.00 0.01 0.47 -0.08 0.27 23 1 0.00 0.05 0.01 -0.01 0.02 0.00 0.07 -0.14 0.11 24 1 -0.01 0.03 0.02 -0.02 0.01 0.01 0.10 -0.02 -0.07 52 53 54 A A A Frequencies -- 1564.5296 1738.7435 2933.9390 Red. masses -- 1.1144 6.1498 1.0765 Frc consts -- 1.6071 10.9542 5.4597 IR Inten -- 2.0147 3.4899 51.6881 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.15 0.41 -0.21 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 -0.04 0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 -0.07 -0.04 0.02 0.00 0.01 6 1 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.10 0.02 0.09 7 1 0.00 -0.02 0.01 0.06 -0.07 0.16 0.00 0.00 0.00 8 1 0.02 -0.01 -0.01 0.22 -0.05 0.13 0.00 0.00 0.00 9 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.27 0.00 0.30 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 -0.05 0.04 -0.05 0.01 0.02 0.00 13 6 0.00 0.00 0.00 0.08 -0.46 0.13 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.05 -0.02 -0.06 0.04 0.03 15 1 0.00 0.00 0.00 0.02 0.20 0.11 -0.03 0.00 0.03 16 1 0.00 0.00 0.00 0.10 0.17 0.01 0.74 -0.53 -0.39 17 1 0.00 0.00 0.00 0.18 0.31 0.19 -0.01 0.00 -0.01 18 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.07 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.27 0.38 -0.52 0.00 0.00 0.00 0.01 0.00 0.00 24 1 -0.70 -0.03 0.07 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2944.4695 2978.5691 2981.2499 Red. masses -- 1.0742 1.0719 1.0804 Frc consts -- 5.4873 5.6032 5.6575 IR Inten -- 69.7379 167.8619 43.8324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.10 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.74 -0.11 -0.63 -0.01 0.00 0.01 0.01 0.00 -0.01 7 1 -0.04 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.04 0.04 0.00 0.01 -0.01 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.01 0.00 0.00 0.00 -0.01 0.03 0.04 -0.06 15 1 0.00 0.01 0.00 -0.03 -0.04 0.06 -0.35 -0.55 0.75 16 1 0.10 -0.07 -0.05 -0.01 0.01 0.00 -0.01 0.03 -0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 18 8 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 -0.07 -0.01 0.02 0.01 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 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.02 0.00 -0.01 0.88 0.23 -0.36 -0.07 -0.02 0.03 24 1 0.00 0.00 0.00 -0.01 -0.10 0.14 0.00 0.01 -0.01 58 59 60 A A A Frequencies -- 3032.9614 3059.0910 3071.7540 Red. masses -- 1.0609 1.0994 1.0875 Frc consts -- 5.7501 6.0617 6.0457 IR Inten -- 34.6400 24.0817 23.3401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 0.00 0.02 -0.07 0.01 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.06 0.02 -0.07 -0.02 0.05 -0.02 0.00 0.01 5 1 0.10 -0.02 0.06 -0.25 0.03 -0.16 0.78 -0.09 0.51 6 1 0.02 0.00 -0.02 0.04 -0.01 -0.03 0.06 -0.01 -0.08 7 1 -0.53 0.19 0.23 0.63 -0.25 -0.26 0.26 -0.10 -0.11 8 1 0.29 0.55 -0.47 0.20 0.44 -0.36 0.03 0.07 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.04 -0.02 -0.01 -0.02 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.05 -0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 61 62 63 A A A Frequencies -- 3127.8047 3137.5342 3144.2725 Red. masses -- 1.0972 1.0871 1.0839 Frc consts -- 6.3245 6.3051 6.3138 IR Inten -- 35.3029 39.7456 10.9703 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.03 -0.07 -0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.01 0.05 -0.01 0.04 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.01 0.03 0.01 0.30 0.60 0.31 12 1 0.01 0.01 0.01 0.32 0.82 0.46 -0.01 -0.02 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 16 1 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.43 0.05 -0.50 18 8 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 0.01 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 23 1 -0.14 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.04 -0.56 0.81 0.00 0.01 -0.01 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 3167.8389 3265.8904 3317.0629 Red. masses -- 1.0964 1.0943 1.0989 Frc consts -- 6.4825 6.8768 7.1242 IR Inten -- 51.1839 2.9200 2.1983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.02 0.08 -0.02 0.00 0.02 0.00 10 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 -0.07 11 1 0.27 0.54 0.27 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 13 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.49 -0.06 0.56 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 -0.09 -0.04 -0.15 0.48 0.24 0.82 22 1 0.00 0.00 0.00 0.21 -0.93 0.22 0.03 -0.17 0.04 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 153.09155 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 946.386112273.261622393.96161 X 0.99996 -0.00402 0.00852 Y 0.00505 0.99215 -0.12496 Z -0.00796 0.12500 0.99212 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09152 0.03810 0.03618 Rotational constants (GHZ): 1.90698 0.79390 0.75387 1 imaginary frequencies ignored. Zero-point vibrational energy 531716.8 (Joules/Mol) 127.08336 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.02 114.16 146.79 182.45 221.50 (Kelvin) 277.86 295.45 366.35 562.34 670.56 735.76 780.25 903.65 958.65 1027.40 1058.35 1105.60 1173.68 1228.04 1248.80 1282.79 1329.00 1355.68 1366.07 1435.55 1440.14 1457.39 1498.01 1509.23 1526.97 1561.93 1614.26 1675.37 1700.59 1708.31 1723.87 1759.09 1767.93 1849.38 1884.06 1941.57 1968.86 1999.53 2031.28 2073.31 2097.22 2145.42 2159.34 2187.54 2202.76 2251.01 2501.66 4221.28 4236.43 4285.49 4289.35 4363.75 4401.34 4419.56 4500.21 4514.21 4523.90 4557.81 4698.88 4772.51 Zero-point correction= 0.202520 (Hartree/Particle) Thermal correction to Energy= 0.213028 Thermal correction to Enthalpy= 0.213972 Thermal correction to Gibbs Free Energy= 0.164892 Sum of electronic and zero-point Energies= -500.880491 Sum of electronic and thermal Energies= -500.869983 Sum of electronic and thermal Enthalpies= -500.869039 Sum of electronic and thermal Free Energies= -500.918119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 133.677 39.253 103.298 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.987 Rotational 0.889 2.981 30.022 Vibrational 131.900 33.292 30.911 Vibration 1 0.594 1.982 5.384 Vibration 2 0.600 1.963 3.907 Vibration 3 0.604 1.948 3.415 Vibration 4 0.611 1.926 2.994 Vibration 5 0.619 1.898 2.623 Vibration 6 0.635 1.849 2.198 Vibration 7 0.640 1.832 2.085 Vibration 8 0.665 1.755 1.698 Vibration 9 0.759 1.490 0.997 Vibration 10 0.823 1.325 0.749 Vibration 11 0.866 1.225 0.630 Vibration 12 0.897 1.157 0.560 Q Log10(Q) Ln(Q) Total Bot 0.142897D-75 -75.844977 -174.639514 Total V=0 0.203077D+18 17.307660 39.852360 Vib (Bot) 0.118126D-89 -89.927653 -207.066074 Vib (Bot) 1 0.551146D+01 0.741266 1.706829 Vib (Bot) 2 0.259591D+01 0.414289 0.953937 Vib (Bot) 3 0.201077D+01 0.303362 0.698516 Vib (Bot) 4 0.160892D+01 0.206534 0.475563 Vib (Bot) 5 0.131557D+01 0.119114 0.274270 Vib (Bot) 6 0.103513D+01 0.014996 0.034530 Vib (Bot) 7 0.969013D+00 -0.013670 -0.031477 Vib (Bot) 8 0.764802D+00 -0.116451 -0.268139 Vib (Bot) 9 0.459060D+00 -0.338130 -0.778574 Vib (Bot) 10 0.363111D+00 -0.439960 -1.013046 Vib (Bot) 11 0.318129D+00 -0.497396 -1.145297 Vib (Bot) 12 0.291517D+00 -0.535337 -1.232659 Vib (V=0) 0.167874D+04 3.224984 7.425801 Vib (V=0) 1 0.603409D+01 0.780612 1.797425 Vib (V=0) 2 0.314362D+01 0.497430 1.145376 Vib (V=0) 3 0.257200D+01 0.410271 0.944684 Vib (V=0) 4 0.218482D+01 0.339416 0.781534 Vib (V=0) 5 0.190738D+01 0.280438 0.645731 Vib (V=0) 6 0.164957D+01 0.217370 0.500512 Vib (V=0) 7 0.159041D+01 0.201508 0.463990 Vib (V=0) 8 0.141374D+01 0.150370 0.346239 Vib (V=0) 9 0.117878D+01 0.071431 0.164476 Vib (V=0) 10 0.111794D+01 0.048418 0.111488 Vib (V=0) 11 0.109263D+01 0.038472 0.088585 Vib (V=0) 12 0.107878D+01 0.032931 0.075827 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.744530D+08 7.871882 18.125678 Rotational 0.812389D+06 5.909764 13.607734 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000745 0.000004520 0.000002380 2 6 -0.000000419 -0.000005550 0.000000465 3 6 0.000000723 -0.000002987 0.000000352 4 6 -0.000001122 0.000000849 -0.000000584 5 1 -0.000001557 0.000000894 0.000000454 6 1 -0.000000675 0.000001708 0.000000801 7 1 -0.000000058 0.000000155 -0.000000238 8 1 0.000000324 0.000000569 -0.000000701 9 6 0.000005603 0.000001956 0.000004712 10 6 -0.000004396 0.000000948 -0.000000873 11 1 0.000000478 -0.000000375 0.000000406 12 1 -0.000001211 -0.000001274 -0.000000237 13 6 -0.000000487 0.000001302 0.000001344 14 6 0.000001405 0.000000552 0.000000247 15 1 0.000000488 -0.000000316 0.000000970 16 1 0.000000011 0.000000440 0.000001830 17 1 0.000000781 -0.000000734 0.000001410 18 8 -0.000017173 0.000016358 -0.000010867 19 8 0.000017310 0.000004579 -0.000010290 20 6 0.000001639 -0.000020846 0.000012928 21 1 -0.000004598 -0.000001041 -0.000003338 22 1 0.000003186 0.000001017 0.000002681 23 1 -0.000000465 -0.000001853 -0.000000124 24 1 -0.000000533 -0.000000872 -0.000003728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020846 RMS 0.000005212 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019473 RMS 0.000002306 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 --- -0.02455 0.00073 0.00116 0.00227 0.00292 Eigenvalues --- 0.00605 0.00700 0.00780 0.00851 0.01095 Eigenvalues --- 0.01581 0.01677 0.01742 0.01940 0.02459 Eigenvalues --- 0.02700 0.02944 0.03340 0.03685 0.04072 Eigenvalues --- 0.04142 0.04482 0.04571 0.04813 0.05230 Eigenvalues --- 0.06149 0.06591 0.07080 0.07887 0.08183 Eigenvalues --- 0.08835 0.08940 0.09685 0.10253 0.10402 Eigenvalues --- 0.11646 0.12399 0.13706 0.15106 0.17936 Eigenvalues --- 0.19040 0.22514 0.23934 0.25294 0.25941 Eigenvalues --- 0.26371 0.27248 0.29414 0.29972 0.30424 Eigenvalues --- 0.30680 0.30985 0.31451 0.31933 0.32563 Eigenvalues --- 0.32753 0.32965 0.33769 0.34312 0.34634 Eigenvalues --- 0.35272 0.35339 0.38212 0.39151 0.45766 Eigenvalues --- 0.58617 Eigenvectors required to have negative eigenvalues: R5 D59 R19 D62 D58 1 -0.73050 -0.22297 -0.21742 0.21733 -0.20961 D64 D65 A50 A25 D31 1 0.16081 -0.15589 -0.15485 0.13854 0.12172 Angle between quadratic step and forces= 78.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024102 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83891 0.00000 0.00000 0.00002 0.00002 2.83893 R2 2.91338 0.00000 0.00000 0.00000 0.00000 2.91338 R3 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 R4 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 R5 4.39878 0.00000 0.00000 -0.00002 -0.00002 4.39876 R6 2.06046 0.00000 0.00000 0.00000 0.00000 2.06046 R7 2.84459 0.00000 0.00000 0.00001 0.00001 2.84460 R8 2.84932 0.00000 0.00000 0.00000 0.00000 2.84932 R9 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R10 2.52615 0.00000 0.00000 -0.00001 -0.00001 2.52614 R11 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 R12 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 R13 5.80217 0.00000 0.00000 0.00044 0.00044 5.80261 R14 2.57413 0.00000 0.00000 0.00001 0.00001 2.57414 R15 2.64545 0.00000 0.00000 0.00002 0.00002 2.64547 R16 2.04110 0.00000 0.00000 -0.00001 -0.00001 2.04109 R17 2.62283 -0.00001 0.00000 -0.00002 -0.00002 2.62281 R18 2.03689 0.00000 0.00000 0.00000 0.00000 2.03689 R19 4.58623 0.00000 0.00000 -0.00038 -0.00038 4.58585 R20 2.85152 0.00000 0.00000 0.00000 0.00000 2.85152 R21 2.05902 0.00000 0.00000 0.00000 0.00000 2.05902 R22 2.08552 0.00000 0.00000 0.00000 0.00000 2.08552 R23 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 R24 2.68988 -0.00002 0.00000 -0.00009 -0.00009 2.68979 R25 2.69620 0.00001 0.00000 0.00007 0.00007 2.69626 R26 2.08546 0.00000 0.00000 0.00000 0.00000 2.08546 R27 2.06435 0.00000 0.00000 -0.00001 -0.00001 2.06434 A1 1.97277 0.00000 0.00000 -0.00002 -0.00002 1.97276 A2 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A3 1.90012 0.00000 0.00000 0.00001 0.00001 1.90012 A4 1.92784 0.00000 0.00000 0.00000 0.00000 1.92785 A5 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A6 1.84759 0.00000 0.00000 0.00001 0.00001 1.84760 A7 1.87673 0.00000 0.00000 0.00000 0.00000 1.87673 A8 2.01502 0.00000 0.00000 0.00002 0.00002 2.01504 A9 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 A10 1.56829 0.00000 0.00000 0.00002 0.00002 1.56831 A11 1.85439 0.00000 0.00000 -0.00002 -0.00002 1.85437 A12 2.01787 0.00000 0.00000 -0.00001 -0.00001 2.01786 A13 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 A14 2.16143 0.00000 0.00000 0.00000 0.00000 2.16143 A15 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A16 1.96383 0.00000 0.00000 -0.00001 -0.00001 1.96382 A17 1.91641 0.00000 0.00000 0.00001 0.00001 1.91642 A18 1.91429 0.00000 0.00000 0.00000 0.00000 1.91430 A19 1.90683 0.00000 0.00000 -0.00001 -0.00001 1.90682 A20 1.91370 0.00000 0.00000 -0.00001 -0.00001 1.91369 A21 1.84500 0.00000 0.00000 0.00001 0.00001 1.84501 A22 2.24162 0.00000 0.00000 -0.00032 -0.00032 2.24130 A23 1.96904 0.00000 0.00000 0.00009 0.00009 1.96913 A24 1.72440 0.00000 0.00000 0.00006 0.00006 1.72446 A25 1.48020 0.00000 0.00000 -0.00007 -0.00007 1.48013 A26 1.89719 0.00000 0.00000 -0.00002 -0.00002 1.89717 A27 2.23244 0.00000 0.00000 -0.00001 -0.00001 2.23243 A28 2.03598 0.00000 0.00000 -0.00001 -0.00001 2.03597 A29 1.91882 0.00000 0.00000 0.00001 0.00001 1.91882 A30 2.29970 0.00000 0.00000 0.00004 0.00004 2.29974 A31 2.04350 0.00000 0.00000 -0.00001 -0.00001 2.04349 A32 1.39054 0.00000 0.00000 0.00010 0.00010 1.39064 A33 2.15875 0.00000 0.00000 0.00000 0.00000 2.15875 A34 2.08921 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.03522 0.00000 0.00000 0.00000 0.00000 2.03522 A36 1.97711 0.00000 0.00000 0.00000 0.00000 1.97712 A37 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A38 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A39 1.91147 0.00000 0.00000 0.00000 0.00000 1.91146 A40 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A41 1.81381 0.00000 0.00000 0.00000 0.00000 1.81381 A42 1.83458 0.00000 0.00000 0.00002 0.00002 1.83460 A43 1.80918 0.00000 0.00000 -0.00003 -0.00003 1.80915 A44 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A45 1.91422 0.00000 0.00000 0.00001 0.00001 1.91423 A46 1.91981 0.00000 0.00000 0.00003 0.00003 1.91984 A47 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A48 1.90937 0.00000 0.00000 -0.00002 -0.00002 1.90935 A49 1.93785 0.00000 0.00000 -0.00001 -0.00001 1.93784 A50 1.48253 0.00000 0.00000 0.00020 0.00020 1.48273 A51 1.62072 0.00000 0.00000 -0.00002 -0.00002 1.62069 D1 -1.25615 0.00000 0.00000 0.00006 0.00006 -1.25609 D2 -2.97490 0.00000 0.00000 0.00002 0.00002 -2.97488 D3 0.83209 0.00000 0.00000 0.00002 0.00002 0.83211 D4 0.90779 0.00000 0.00000 0.00005 0.00005 0.90784 D5 -0.81096 0.00000 0.00000 0.00002 0.00002 -0.81094 D6 2.99603 0.00000 0.00000 0.00001 0.00001 2.99605 D7 2.92506 0.00000 0.00000 0.00006 0.00006 2.92513 D8 1.20631 0.00000 0.00000 0.00003 0.00003 1.20634 D9 -1.26988 0.00000 0.00000 0.00003 0.00003 -1.26986 D10 -0.68027 0.00000 0.00000 -0.00006 -0.00006 -0.68034 D11 1.44757 0.00000 0.00000 -0.00007 -0.00007 1.44750 D12 -2.81540 0.00000 0.00000 -0.00005 -0.00005 -2.81545 D13 -2.83991 0.00000 0.00000 -0.00006 -0.00006 -2.83997 D14 -0.71207 0.00000 0.00000 -0.00006 -0.00006 -0.71213 D15 1.30815 0.00000 0.00000 -0.00004 -0.00004 1.30810 D16 1.42699 0.00000 0.00000 -0.00007 -0.00007 1.42692 D17 -2.72835 0.00000 0.00000 -0.00007 -0.00007 -2.72843 D18 -0.70814 0.00000 0.00000 -0.00006 -0.00006 -0.70819 D19 -1.24997 0.00000 0.00000 -0.00031 -0.00031 -1.25028 D20 0.93983 0.00000 0.00000 -0.00033 -0.00033 0.93950 D21 2.98303 0.00000 0.00000 -0.00033 -0.00033 2.98271 D22 1.06962 0.00000 0.00000 0.00039 0.00039 1.07001 D23 -0.93146 0.00000 0.00000 0.00035 0.00035 -0.93112 D24 -2.95980 0.00000 0.00000 0.00037 0.00037 -2.95943 D25 3.10707 0.00000 0.00000 0.00041 0.00041 3.10748 D26 1.10598 0.00000 0.00000 0.00037 0.00037 1.10636 D27 -0.92235 0.00000 0.00000 0.00040 0.00040 -0.92196 D28 -1.13902 0.00000 0.00000 0.00041 0.00041 -1.13861 D29 -3.14011 0.00000 0.00000 0.00037 0.00037 -3.13974 D30 1.11475 0.00000 0.00000 0.00039 0.00039 1.11514 D31 2.27688 0.00000 0.00000 -0.00008 -0.00008 2.27681 D32 0.36728 0.00000 0.00000 -0.00009 -0.00009 0.36719 D33 -1.51777 0.00000 0.00000 -0.00008 -0.00008 -1.51784 D34 -0.52813 0.00000 0.00000 0.00003 0.00003 -0.52810 D35 -2.68113 0.00000 0.00000 0.00003 0.00003 -2.68110 D36 1.60538 0.00000 0.00000 0.00003 0.00003 1.60541 D37 1.57187 0.00000 0.00000 0.00001 0.00001 1.57188 D38 -0.58113 0.00000 0.00000 0.00001 0.00001 -0.58113 D39 -2.57782 0.00000 0.00000 0.00001 0.00001 -2.57781 D40 -3.00325 0.00000 0.00000 0.00002 0.00002 -3.00323 D41 1.12693 0.00000 0.00000 0.00002 0.00002 1.12695 D42 -0.86975 0.00000 0.00000 0.00002 0.00002 -0.86973 D43 -2.86101 0.00000 0.00000 0.00006 0.00006 -2.86095 D44 1.28892 0.00000 0.00000 0.00006 0.00006 1.28897 D45 -0.72554 0.00000 0.00000 0.00005 0.00005 -0.72549 D46 0.29166 0.00000 0.00000 0.00006 0.00006 0.29172 D47 -1.84160 0.00000 0.00000 0.00006 0.00006 -1.84154 D48 2.42712 0.00000 0.00000 0.00005 0.00005 2.42718 D49 0.00377 0.00000 0.00000 0.00000 0.00000 0.00376 D50 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D51 -3.12650 0.00000 0.00000 0.00000 0.00000 -3.12650 D52 0.01708 0.00000 0.00000 0.00000 0.00000 0.01708 D53 0.72350 0.00000 0.00000 0.00058 0.00058 0.72408 D54 -1.72647 0.00000 0.00000 0.00000 0.00000 -1.72647 D55 1.18339 0.00000 0.00000 0.00018 0.00018 1.18358 D56 0.16758 0.00001 0.00000 0.00010 0.00010 0.16768 D57 3.07745 0.00000 0.00000 0.00029 0.00029 3.07773 D58 2.78127 0.00000 0.00000 0.00002 0.00002 2.78128 D59 -0.59205 0.00000 0.00000 0.00020 0.00020 -0.59185 D60 2.15080 0.00000 0.00000 0.00005 0.00005 2.15085 D61 0.09445 0.00000 0.00000 -0.00007 -0.00007 0.09438 D62 -2.58632 0.00000 0.00000 0.00000 0.00000 -2.58632 D63 0.36771 0.00000 0.00000 -0.00009 -0.00009 0.36762 D64 2.37503 0.00000 0.00000 -0.00003 -0.00003 2.37500 D65 -1.32972 0.00000 0.00000 -0.00012 -0.00012 -1.32985 D66 -0.35411 0.00000 0.00000 -0.00008 -0.00008 -0.35419 D67 2.98109 0.00000 0.00000 -0.00024 -0.00024 2.98085 D68 -0.88968 0.00000 0.00000 0.00032 0.00032 -0.88936 D69 0.10102 0.00000 0.00000 -0.00004 -0.00004 0.10098 D70 2.26399 0.00000 0.00000 -0.00004 -0.00004 2.26395 D71 -2.04745 0.00000 0.00000 -0.00004 -0.00004 -2.04749 D72 -3.04251 0.00000 0.00000 -0.00004 -0.00004 -3.04255 D73 -0.87954 0.00000 0.00000 -0.00004 -0.00004 -0.87958 D74 1.09221 0.00000 0.00000 -0.00004 -0.00004 1.09217 D75 -0.31300 0.00000 0.00000 0.00002 0.00002 -0.31297 D76 1.75891 0.00000 0.00000 0.00002 0.00002 1.75893 D77 -2.38814 0.00000 0.00000 0.00004 0.00004 -2.38810 D78 0.40654 0.00000 0.00000 0.00003 0.00003 0.40658 D79 -1.66857 0.00000 0.00000 0.00003 0.00003 -1.66855 D80 2.48840 0.00000 0.00000 0.00005 0.00005 2.48845 D81 0.65494 0.00000 0.00000 -0.00028 -0.00028 0.65466 D82 -1.39722 0.00000 0.00000 -0.00029 -0.00029 -1.39750 D83 2.77705 0.00000 0.00000 -0.00026 -0.00026 2.77679 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001230 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-5.149539D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5023 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5417 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1063 -DE/DX = 0.0 ! ! R5 R(2,9) 2.3277 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0903 -DE/DX = 0.0 ! ! R7 R(2,14) 1.5053 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5078 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0899 -DE/DX = 0.0 ! ! R10 R(3,13) 1.3368 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0989 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0988 -DE/DX = 0.0 ! ! R13 R(5,24) 3.0704 -DE/DX = 0.0 ! ! R14 R(9,10) 1.3622 -DE/DX = 0.0 ! ! R15 R(9,18) 1.3999 -DE/DX = 0.0 ! ! R16 R(9,22) 1.0801 -DE/DX = 0.0 ! ! R17 R(10,19) 1.3879 -DE/DX = 0.0 ! ! R18 R(10,21) 1.0779 -DE/DX = 0.0 ! ! R19 R(12,22) 2.4269 -DE/DX = 0.0 ! ! R20 R(13,14) 1.509 -DE/DX = 0.0 ! ! R21 R(13,17) 1.0896 -DE/DX = 0.0 ! ! R22 R(14,15) 1.1036 -DE/DX = 0.0 ! ! R23 R(14,16) 1.1075 -DE/DX = 0.0 ! ! R24 R(18,20) 1.4234 -DE/DX = 0.0 ! ! R25 R(19,20) 1.4268 -DE/DX = 0.0 ! ! R26 R(20,23) 1.1036 -DE/DX = 0.0 ! ! R27 R(20,24) 1.0924 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.0315 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.008 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.8686 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.4571 -DE/DX = 0.0 ! ! A5 A(4,1,6) 108.3364 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.859 -DE/DX = 0.0 ! ! A7 A(1,2,9) 107.5286 -DE/DX = 0.0 ! ! A8 A(1,2,12) 115.4523 -DE/DX = 0.0 ! ! A9 A(1,2,14) 117.4428 -DE/DX = 0.0 ! ! A10 A(9,2,12) 89.8563 -DE/DX = 0.0 ! ! A11 A(9,2,14) 106.2488 -DE/DX = 0.0 ! ! A12 A(12,2,14) 115.6154 -DE/DX = 0.0 ! ! A13 A(4,3,11) 116.8919 -DE/DX = 0.0 ! ! A14 A(4,3,13) 123.8408 -DE/DX = 0.0 ! ! A15 A(11,3,13) 119.2644 -DE/DX = 0.0 ! ! A16 A(1,4,3) 112.5191 -DE/DX = 0.0 ! ! A17 A(1,4,7) 109.8021 -DE/DX = 0.0 ! ! A18 A(1,4,8) 109.681 -DE/DX = 0.0 ! ! A19 A(3,4,7) 109.2533 -DE/DX = 0.0 ! ! A20 A(3,4,8) 109.6468 -DE/DX = 0.0 ! ! A21 A(7,4,8) 105.7109 -DE/DX = 0.0 ! ! A22 A(1,5,24) 128.4353 -DE/DX = 0.0 ! ! A23 A(2,9,10) 112.8177 -DE/DX = 0.0 ! ! A24 A(2,9,18) 98.8006 -DE/DX = 0.0 ! ! A25 A(2,9,22) 84.8091 -DE/DX = 0.0 ! ! A26 A(10,9,18) 108.7012 -DE/DX = 0.0 ! ! A27 A(10,9,22) 127.9092 -DE/DX = 0.0 ! ! A28 A(18,9,22) 116.6533 -DE/DX = 0.0 ! ! A29 A(9,10,19) 109.9402 -DE/DX = 0.0 ! ! A30 A(9,10,21) 131.7632 -DE/DX = 0.0 ! ! A31 A(19,10,21) 117.0838 -DE/DX = 0.0 ! ! A32 A(2,12,22) 79.6721 -DE/DX = 0.0 ! ! A33 A(3,13,14) 123.687 -DE/DX = 0.0 ! ! A34 A(3,13,17) 119.7032 -DE/DX = 0.0 ! ! A35 A(14,13,17) 116.6097 -DE/DX = 0.0 ! ! A36 A(2,14,13) 113.2801 -DE/DX = 0.0 ! ! A37 A(2,14,15) 110.5611 -DE/DX = 0.0 ! ! A38 A(2,14,16) 110.3387 -DE/DX = 0.0 ! ! A39 A(13,14,15) 109.5189 -DE/DX = 0.0 ! ! A40 A(13,14,16) 108.7913 -DE/DX = 0.0 ! ! A41 A(15,14,16) 103.9235 -DE/DX = 0.0 ! ! A42 A(9,18,20) 105.1135 -DE/DX = 0.0 ! ! A43 A(10,19,20) 103.6584 -DE/DX = 0.0 ! ! A44 A(18,20,19) 107.265 -DE/DX = 0.0 ! ! A45 A(18,20,23) 109.677 -DE/DX = 0.0 ! ! A46 A(18,20,24) 109.9973 -DE/DX = 0.0 ! ! A47 A(19,20,23) 109.392 -DE/DX = 0.0 ! ! A48 A(19,20,24) 109.3989 -DE/DX = 0.0 ! ! A49 A(23,20,24) 111.0304 -DE/DX = 0.0 ! ! A50 A(9,22,12) 84.9427 -DE/DX = 0.0 ! ! A51 A(5,24,20) 92.8602 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -71.972 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -170.4493 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 47.6753 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 52.0128 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -46.4645 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) 171.6601 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 167.5937 -DE/DX = 0.0 ! ! D8 D(6,1,2,12) 69.1164 -DE/DX = 0.0 ! ! D9 D(6,1,2,14) -72.759 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -38.9768 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 82.9396 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -161.3106 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -162.7149 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -40.7985 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 74.9514 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 81.7605 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -156.323 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -40.5732 -DE/DX = 0.0 ! ! D19 D(2,1,5,24) -71.6181 -DE/DX = 0.0 ! ! D20 D(4,1,5,24) 53.8483 -DE/DX = 0.0 ! ! D21 D(6,1,5,24) 170.9152 -DE/DX = 0.0 ! ! D22 D(1,2,9,10) 61.2849 -DE/DX = 0.0 ! ! D23 D(1,2,9,18) -53.369 -DE/DX = 0.0 ! ! D24 D(1,2,9,22) -169.5839 -DE/DX = 0.0 ! ! D25 D(12,2,9,10) 178.022 -DE/DX = 0.0 ! ! D26 D(12,2,9,18) 63.3681 -DE/DX = 0.0 ! ! D27 D(12,2,9,22) -52.8468 -DE/DX = 0.0 ! ! D28 D(14,2,9,10) -65.2609 -DE/DX = 0.0 ! ! D29 D(14,2,9,18) -179.9148 -DE/DX = 0.0 ! ! D30 D(14,2,9,22) 63.8703 -DE/DX = 0.0 ! ! D31 D(1,2,12,22) 130.4559 -DE/DX = 0.0 ! ! D32 D(9,2,12,22) 21.0436 -DE/DX = 0.0 ! ! D33 D(14,2,12,22) -86.9617 -DE/DX = 0.0 ! ! D34 D(1,2,14,13) -30.2594 -DE/DX = 0.0 ! ! D35 D(1,2,14,15) -153.6173 -DE/DX = 0.0 ! ! D36 D(1,2,14,16) 91.9813 -DE/DX = 0.0 ! ! D37 D(9,2,14,13) 90.0614 -DE/DX = 0.0 ! ! D38 D(9,2,14,15) -33.2966 -DE/DX = 0.0 ! ! D39 D(9,2,14,16) -147.698 -DE/DX = 0.0 ! ! D40 D(12,2,14,13) -172.0736 -DE/DX = 0.0 ! ! D41 D(12,2,14,15) 64.5684 -DE/DX = 0.0 ! ! D42 D(12,2,14,16) -49.833 -DE/DX = 0.0 ! ! D43 D(11,3,4,1) -163.9236 -DE/DX = 0.0 ! ! D44 D(11,3,4,7) 73.8494 -DE/DX = 0.0 ! ! D45 D(11,3,4,8) -41.5706 -DE/DX = 0.0 ! ! D46 D(13,3,4,1) 16.7109 -DE/DX = 0.0 ! ! D47 D(13,3,4,7) -105.5161 -DE/DX = 0.0 ! ! D48 D(13,3,4,8) 139.0639 -DE/DX = 0.0 ! ! D49 D(4,3,13,14) 0.2159 -DE/DX = 0.0 ! ! D50 D(4,3,13,17) -179.67 -DE/DX = 0.0 ! ! D51 D(11,3,13,14) -179.1354 -DE/DX = 0.0 ! ! D52 D(11,3,13,17) 0.9787 -DE/DX = 0.0 ! ! D53 D(1,5,24,20) 41.4538 -DE/DX = 0.0 ! ! D54 D(2,9,10,19) -98.9196 -DE/DX = 0.0 ! ! D55 D(2,9,10,21) 67.8035 -DE/DX = 0.0 ! ! D56 D(18,9,10,19) 9.6016 -DE/DX = 0.0 ! ! D57 D(18,9,10,21) 176.3247 -DE/DX = 0.0 ! ! D58 D(22,9,10,19) 159.3548 -DE/DX = 0.0 ! ! D59 D(22,9,10,21) -33.9221 -DE/DX = 0.0 ! ! D60 D(2,9,18,20) 123.2319 -DE/DX = 0.0 ! ! D61 D(10,9,18,20) 5.4115 -DE/DX = 0.0 ! ! D62 D(22,9,18,20) -148.1852 -DE/DX = 0.0 ! ! D63 D(2,9,22,12) 21.0681 -DE/DX = 0.0 ! ! D64 D(10,9,22,12) 136.0792 -DE/DX = 0.0 ! ! D65 D(18,9,22,12) -76.1874 -DE/DX = 0.0 ! ! D66 D(9,10,19,20) -20.2893 -DE/DX = 0.0 ! ! D67 D(21,10,19,20) 170.8037 -DE/DX = 0.0 ! ! D68 D(2,12,22,9) -50.975 -DE/DX = 0.0 ! ! D69 D(3,13,14,2) 5.788 -DE/DX = 0.0 ! ! D70 D(3,13,14,15) 129.7172 -DE/DX = 0.0 ! ! D71 D(3,13,14,16) -117.3102 -DE/DX = 0.0 ! ! D72 D(17,13,14,2) -174.3229 -DE/DX = 0.0 ! ! D73 D(17,13,14,15) -50.3937 -DE/DX = 0.0 ! ! D74 D(17,13,14,16) 62.5789 -DE/DX = 0.0 ! ! D75 D(9,18,20,19) -17.9333 -DE/DX = 0.0 ! ! D76 D(9,18,20,23) 100.7781 -DE/DX = 0.0 ! ! D77 D(9,18,20,24) -136.8301 -DE/DX = 0.0 ! ! D78 D(10,19,20,18) 23.2931 -DE/DX = 0.0 ! ! D79 D(10,19,20,23) -95.6022 -DE/DX = 0.0 ! ! D80 D(10,19,20,24) 142.575 -DE/DX = 0.0 ! ! D81 D(18,20,24,5) 37.5255 -DE/DX = 0.0 ! ! D82 D(19,20,24,5) -80.0547 -DE/DX = 0.0 ! ! 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IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 17 minutes 19.0 seconds. File lengths (MBytes): RWF= 208 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 15:51:11 2017.