Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3332. 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 22-Mar-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and di oxole\gunny_endo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.5016 -0.55911 0. C -0.41113 0.02626 -0.86523 C -0.41114 1.56882 -0.86532 C -1.50156 2.15428 -0.00009 C -1.89184 1.50158 1.16148 C -1.89188 0.09364 1.16149 H -1.656 -1.63249 -0.10208 H 0.56243 -0.33933 -0.47346 H 0.56244 1.93448 -0.47365 H -1.65586 3.22767 -0.10216 H -2.35362 2.04703 1.9792 H -2.35374 -0.45174 1.97922 H -0.47368 -0.35951 -1.89955 H -0.47377 1.95447 -1.89969 C -4.89617 0.79758 0.03707 C -3.11469 0.09792 -1.2469 C -3.11469 1.49727 -1.24689 H -4.72988 0.79754 1.12226 H -2.78731 -0.61678 -1.97755 H -2.78735 2.21199 -1.97755 H -5.94171 0.79759 -0.29547 O -4.24137 1.96184 -0.53487 O -4.2414 -0.36667 -0.53494 Add virtual bond connecting atoms C16 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C4 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5101 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.1421 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5426 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1113 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.1057 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5101 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1113 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.1057 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3884 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0892 calculate D2E/DX2 analytically ! ! R13 R(4,17) 2.142 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4079 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.086 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.086 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0979 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0972 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4531 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4531 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3993 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0732 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4115 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0732 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4115 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.006 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.5101 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 95.2425 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 120.1245 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 97.5321 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 98.1035 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.8092 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 107.6442 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 111.0928 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.2085 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 110.4165 calculate D2E/DX2 analytically ! ! A12 A(8,2,13) 105.3413 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.8093 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 109.2089 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 110.416 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 107.6437 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 111.0933 calculate D2E/DX2 analytically ! ! A18 A(9,3,14) 105.3412 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 120.0057 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 115.5096 calculate D2E/DX2 analytically ! ! A21 A(3,4,17) 95.2425 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 120.1234 calculate D2E/DX2 analytically ! ! A23 A(5,4,17) 97.5324 calculate D2E/DX2 analytically ! ! A24 A(10,4,17) 98.1076 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 118.043 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 120.8886 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 120.1473 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.0442 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 120.8886 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.1463 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.3556 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.714 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.7138 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.0664 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.0661 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.4974 calculate D2E/DX2 analytically ! ! A37 A(1,16,17) 107.8617 calculate D2E/DX2 analytically ! ! A38 A(1,16,19) 87.8406 calculate D2E/DX2 analytically ! ! A39 A(1,16,23) 101.9203 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 131.7545 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 109.2177 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 111.574 calculate D2E/DX2 analytically ! ! A43 A(4,17,16) 107.862 calculate D2E/DX2 analytically ! ! A44 A(4,17,20) 87.8406 calculate D2E/DX2 analytically ! ! A45 A(4,17,22) 101.921 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 131.7549 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 109.2169 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 111.5739 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 107.1308 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 107.13 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -33.7159 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 86.8348 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -158.3147 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 169.687 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -69.7624 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 45.0881 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) 68.1132 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,8) -171.3362 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,13) -56.4857 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 35.4279 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -155.5394 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -169.0567 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) -0.024 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,5) -65.1044 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,12) 103.9283 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,17) -63.9891 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,19) 69.4837 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,23) -178.917 calculate D2E/DX2 analytically ! ! D19 D(6,1,16,17) 57.2556 calculate D2E/DX2 analytically ! ! D20 D(6,1,16,19) -169.2716 calculate D2E/DX2 analytically ! ! D21 D(6,1,16,23) -57.6723 calculate D2E/DX2 analytically ! ! D22 D(7,1,16,17) 179.2733 calculate D2E/DX2 analytically ! ! D23 D(7,1,16,19) -47.2539 calculate D2E/DX2 analytically ! ! D24 D(7,1,16,23) 64.3454 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0039 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,9) 119.6552 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,14) -124.9644 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,4) -119.6477 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,9) 0.0036 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,14) 115.3841 calculate D2E/DX2 analytically ! ! D31 D(13,2,3,4) 124.9717 calculate D2E/DX2 analytically ! ! D32 D(13,2,3,9) -115.3769 calculate D2E/DX2 analytically ! ! D33 D(13,2,3,14) 0.0035 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 33.7105 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) -169.6971 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,17) -68.1188 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,5) -86.8403 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,10) 69.752 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,17) 171.3303 calculate D2E/DX2 analytically ! ! D40 D(14,3,4,5) 158.3092 calculate D2E/DX2 analytically ! ! D41 D(14,3,4,10) -45.0984 calculate D2E/DX2 analytically ! ! D42 D(14,3,4,17) 56.4799 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) -35.4302 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,11) 155.5382 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,6) 169.0592 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,11) 0.0276 calculate D2E/DX2 analytically ! ! D47 D(17,4,5,6) 65.1022 calculate D2E/DX2 analytically ! ! D48 D(17,4,5,11) -103.9294 calculate D2E/DX2 analytically ! ! D49 D(3,4,17,16) 63.9847 calculate D2E/DX2 analytically ! ! D50 D(3,4,17,20) -69.4886 calculate D2E/DX2 analytically ! ! D51 D(3,4,17,22) 178.9121 calculate D2E/DX2 analytically ! ! D52 D(5,4,17,16) -57.2598 calculate D2E/DX2 analytically ! ! D53 D(5,4,17,20) 169.2669 calculate D2E/DX2 analytically ! ! D54 D(5,4,17,22) 57.6676 calculate D2E/DX2 analytically ! ! D55 D(10,4,17,16) -179.2774 calculate D2E/DX2 analytically ! ! D56 D(10,4,17,20) 47.2493 calculate D2E/DX2 analytically ! ! D57 D(10,4,17,22) -64.35 calculate D2E/DX2 analytically ! ! D58 D(4,5,6,1) 0.003 calculate D2E/DX2 analytically ! ! D59 D(4,5,6,12) -169.1141 calculate D2E/DX2 analytically ! ! D60 D(11,5,6,1) 169.119 calculate D2E/DX2 analytically ! ! D61 D(11,5,6,12) 0.0018 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 108.2342 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -124.6426 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -8.742 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -108.233 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 124.6442 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 8.7434 calculate D2E/DX2 analytically ! ! D68 D(1,16,17,4) 0.003 calculate D2E/DX2 analytically ! ! D69 D(1,16,17,20) 103.5717 calculate D2E/DX2 analytically ! ! D70 D(1,16,17,22) -110.0054 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,4) -103.565 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0037 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 146.4266 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,4) 110.0109 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -146.4205 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0025 calculate D2E/DX2 analytically ! ! D77 D(1,16,23,15) 108.3977 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -5.5289 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -159.1918 calculate D2E/DX2 analytically ! ! D80 D(4,17,22,15) -108.402 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 5.525 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 159.1872 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501597 -0.559105 0.000000 2 6 0 -0.411128 0.026265 -0.865231 3 6 0 -0.411141 1.568825 -0.865321 4 6 0 -1.501557 2.154279 -0.000088 5 6 0 -1.891836 1.501581 1.161480 6 6 0 -1.891881 0.093645 1.161492 7 1 0 -1.656003 -1.632486 -0.102075 8 1 0 0.562432 -0.339325 -0.473458 9 1 0 0.562436 1.934484 -0.473653 10 1 0 -1.655864 3.227672 -0.102158 11 1 0 -2.353623 2.047026 1.979202 12 1 0 -2.353735 -0.451743 1.979220 13 1 0 -0.473683 -0.359507 -1.899552 14 1 0 -0.473766 1.954467 -1.899687 15 6 0 -4.896170 0.797576 0.037074 16 6 0 -3.114687 0.097923 -1.246898 17 6 0 -3.114686 1.497270 -1.246888 18 1 0 -4.729883 0.797540 1.122263 19 1 0 -2.787308 -0.616781 -1.977549 20 1 0 -2.787354 2.211991 -1.977547 21 1 0 -5.941713 0.797595 -0.295470 22 8 0 -4.241369 1.961838 -0.534874 23 8 0 -4.241395 -0.366673 -0.534943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510101 0.000000 3 C 2.542825 1.542560 0.000000 4 C 2.713384 2.542824 1.510097 0.000000 5 C 2.397446 2.911462 2.510956 1.388370 0.000000 6 C 1.388333 2.510931 2.911480 2.397464 1.407936 7 H 1.089223 2.209881 3.518610 3.791285 3.387413 8 H 2.129009 1.111288 2.177714 3.271420 3.476405 9 H 3.271478 2.177719 1.111289 2.129000 2.980691 10 H 3.791295 3.518615 2.209870 1.089221 2.152174 11 H 3.381584 3.993440 3.477531 2.157570 1.086014 12 H 2.157540 3.477516 3.993467 3.381600 2.167377 13 H 2.169042 1.105691 2.189066 3.314153 3.852885 14 H 3.314105 2.189060 1.105692 2.169045 3.403935 15 C 3.655829 4.639469 4.639464 3.655875 3.284195 16 C 2.142078 2.731307 3.101341 2.895742 3.043995 17 C 2.895767 3.101410 2.731276 2.142045 2.701040 18 H 3.677199 4.816289 4.816316 3.677295 2.924333 19 H 2.359466 2.701294 3.414688 3.638995 3.891379 20 H 3.639071 3.414835 2.701314 2.359438 3.340677 21 H 4.652157 5.613105 5.613088 4.652185 4.361170 22 O 3.761329 4.304222 3.864492 2.798142 2.934239 23 O 2.798158 3.864510 4.304201 3.761380 3.447992 6 7 8 9 10 6 C 0.000000 7 H 2.152154 0.000000 8 H 2.980634 2.594541 0.000000 9 H 3.476501 4.216968 2.273809 0.000000 10 H 3.387424 4.860158 4.216891 2.594455 0.000000 11 H 2.167384 4.284530 4.495953 3.812160 2.492559 12 H 1.086019 2.492543 3.812125 4.496078 4.284537 13 H 3.403913 2.499856 1.762863 2.892944 4.182826 14 H 3.852859 4.182741 2.892977 1.762863 2.499903 15 C 3.284142 4.052560 5.599064 5.599088 4.052695 16 C 2.701040 2.536276 3.782935 4.182356 3.637846 17 C 3.043963 3.637819 4.182400 3.782892 2.536308 18 H 2.924254 4.105212 5.643349 5.643424 4.105404 19 H 3.340670 2.414314 3.682395 4.471179 4.424599 20 H 3.891379 4.424630 4.471304 3.682363 2.414324 21 H 4.361126 4.930518 6.605162 6.605166 4.930633 22 O 3.447883 4.448662 5.326878 4.804273 2.911085 23 O 2.934280 2.910998 4.804298 5.326901 4.448774 11 12 13 14 15 11 H 0.000000 12 H 2.498769 0.000000 13 H 4.936629 4.311377 0.000000 14 H 4.311405 4.936603 2.313974 0.000000 15 C 3.434754 3.434633 4.964650 4.964584 0.000000 16 C 3.845249 3.359913 2.758641 3.293532 2.304730 17 C 3.359926 3.845188 3.293704 2.758557 2.304738 18 H 2.818186 2.818007 5.346528 5.346512 1.097855 19 H 4.789554 3.983873 2.329192 3.459748 3.241359 20 H 3.983867 4.789521 3.460023 2.329178 3.241353 21 H 4.428273 4.428165 5.814750 5.814663 1.097153 22 O 3.145063 3.963484 4.631031 4.007194 1.453064 23 O 3.963654 3.145078 4.007226 4.630901 1.453069 16 17 18 19 20 16 C 0.000000 17 C 1.399347 0.000000 18 H 2.951482 2.951501 0.000000 19 H 1.073233 2.260587 3.922083 0.000000 20 H 2.260592 1.073236 3.922106 2.828772 0.000000 21 H 3.063794 3.063792 1.865073 3.844492 3.844461 22 O 2.291412 1.411454 2.083348 3.293157 2.063502 23 O 1.411453 2.291424 2.083349 2.063501 3.293152 21 22 23 21 H 0.000000 22 O 2.074595 0.000000 23 O 2.074596 2.328511 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990577 -1.356688 0.291040 2 6 0 2.081046 -0.771318 -0.574191 3 6 0 2.081033 0.771242 -0.574281 4 6 0 0.990617 1.356696 0.290952 5 6 0 0.600338 0.703998 1.452520 6 6 0 0.600293 -0.703938 1.452532 7 1 0 0.836171 -2.430069 0.188965 8 1 0 3.054606 -1.136908 -0.182418 9 1 0 3.054610 1.136901 -0.182613 10 1 0 0.836310 2.430089 0.188882 11 1 0 0.138551 1.249443 2.270242 12 1 0 0.138439 -1.249326 2.270260 13 1 0 2.018491 -1.157090 -1.608512 14 1 0 2.018408 1.156884 -1.608647 15 6 0 -2.403996 -0.000007 0.328114 16 6 0 -0.622513 -0.699660 -0.955858 17 6 0 -0.622512 0.699687 -0.955848 18 1 0 -2.237709 -0.000043 1.413303 19 1 0 -0.295134 -1.414364 -1.686509 20 1 0 -0.295180 1.414408 -1.686507 21 1 0 -3.449539 0.000012 -0.004430 22 8 0 -1.749195 1.164255 -0.243834 23 8 0 -1.749221 -1.164256 -0.243903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533482 1.0814318 0.9942878 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.871919617360 -2.563768618831 0.549985893715 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.871919617360 -2.563768618831 0.549985893715 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.871919617360 -2.563768618831 0.549985893715 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.871919617360 -2.563768618831 0.549985893715 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.932607282128 -1.457579443094 -1.085063737968 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.932607282128 -1.457579443094 -1.085063737968 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.932607282128 -1.457579443094 -1.085063737968 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.932607282128 -1.457579443094 -1.085063737968 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.932582447865 1.457436500448 -1.085233813320 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 3.932582447865 1.457436500448 -1.085233813320 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 3.932582447865 1.457436500448 -1.085233813320 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.932582447865 1.457436500448 -1.085233813320 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.871994735300 2.563784034529 0.549819597815 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.871994735300 2.563784034529 0.549819597815 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.871994735300 2.563784034529 0.549819597815 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.871994735300 2.563784034529 0.549819597815 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.134474423207 1.330363499286 2.744865002539 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.134474423207 1.330363499286 2.744865002539 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.134474423207 1.330363499286 2.744865002539 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.134474423207 1.330363499286 2.744865002539 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.134389629980 -1.330249953352 2.744887679253 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.134389629980 -1.330249953352 2.744887679253 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.134389629980 -1.330249953352 2.744887679253 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.134389629980 -1.330249953352 2.744887679253 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.580134750448 -4.592164771883 0.357092098701 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.580134750448 -4.592164771883 0.357092098701 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.772369119535 -2.148444250984 -0.344720061709 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.772369119535 -2.148444250984 -0.344720061709 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 5.772376283655 2.148432037507 -0.345088558305 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 5.772376283655 2.148432037507 -0.345088558305 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.580396578548 4.592202810695 0.356935251432 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 1.580396578548 4.592202810695 0.356935251432 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.261823366779 2.361105089661 4.290135635375 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.261823366779 2.361105089661 4.290135635375 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.261612151294 -2.360883989703 4.290169650445 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.261612151294 -2.360883989703 4.290169650445 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.814395530864 -2.186582883691 -3.039647161460 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.814395530864 -2.186582883691 -3.039647161460 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.814238281837 2.186194254913 -3.039902274488 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.814238281837 2.186194254913 -3.039902274488 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.542893926279 -0.000013668516 0.620045600366 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.542893926279 -0.000013668516 0.620045600366 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.542893926279 -0.000013668516 0.620045600366 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.542893926279 -0.000013668516 0.620045600366 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.176378824412 -1.322165917262 -1.806309841928 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.176378824412 -1.322165917262 -1.806309841928 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.176378824412 -1.322165917262 -1.806309841928 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.176378824412 -1.322165917262 -1.806309841928 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.176377177644 1.322216677613 -1.806290944666 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -1.176377177644 1.322216677613 -1.806290944666 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -1.176377177644 1.322216677613 -1.806290944666 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.176377177644 1.322216677613 -1.806290944666 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.228657036813 -0.000081669786 2.670755612786 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.228657036813 -0.000081669786 2.670755612786 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.557722048665 -2.672760686500 -3.187040130647 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.557722048665 -2.672760686500 -3.187040130647 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.557809467206 2.672843685867 -3.187036351195 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.557809467206 2.672843685867 -3.187036351195 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.518683856438 0.000022054751 -0.008371486769 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.518683856438 0.000022054751 -0.008371486769 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.305499566881 2.200122772098 -0.460779481886 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.305499566881 2.200122772098 -0.460779481886 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.305499566881 2.200122772098 -0.460779481886 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.305499566881 2.200122772098 -0.460779481886 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.305548295479 -2.200125315318 -0.460909872989 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.305548295479 -2.200125315318 -0.460909872989 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.305548295479 -2.200125315318 -0.460909872989 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.305548295479 -2.200125315318 -0.460909872989 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6032799054 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485112943 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-01 1.76D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 7.10D-03 2.24D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 4.99D-05 1.22D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.40D-07 4.93D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.85D-10 1.84D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.51D-13 4.42D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.37D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44312 -0.42538 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36042 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19883 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00591 0.01911 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32776 0.36083 0.43474 Alpha virt. eigenvalues -- 0.46752 0.47748 0.49764 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56730 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64148 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70220 0.72661 0.74490 0.77437 Alpha virt. eigenvalues -- 0.77589 0.80106 0.81626 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84878 0.86325 0.86489 0.88050 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89326 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98251 1.02985 Alpha virt. eigenvalues -- 1.06449 1.08625 1.12204 1.14493 1.14721 Alpha virt. eigenvalues -- 1.19659 1.22466 1.23175 1.24550 1.29745 Alpha virt. eigenvalues -- 1.34489 1.37463 1.43125 1.44011 1.46358 Alpha virt. eigenvalues -- 1.47631 1.48043 1.54389 1.58075 1.63308 Alpha virt. eigenvalues -- 1.65282 1.65743 1.71053 1.72672 1.75630 Alpha virt. eigenvalues -- 1.76378 1.78708 1.85416 1.86719 1.89052 Alpha virt. eigenvalues -- 1.90424 1.93703 1.97109 1.98521 1.99430 Alpha virt. eigenvalues -- 2.01699 2.02783 2.02906 2.07052 2.09492 Alpha virt. eigenvalues -- 2.12024 2.15212 2.17238 2.19875 2.24159 Alpha virt. eigenvalues -- 2.24886 2.28816 2.29745 2.31930 2.32810 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41056 2.44795 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51503 2.54841 2.59470 2.63290 Alpha virt. eigenvalues -- 2.65854 2.68553 2.69545 2.70089 2.73517 Alpha virt. eigenvalues -- 2.75552 2.83977 2.85338 2.86958 2.93932 Alpha virt. eigenvalues -- 3.12534 3.13301 4.01601 4.11848 4.15137 Alpha virt. eigenvalues -- 4.24721 4.28717 4.38999 4.42129 4.46473 Alpha virt. eigenvalues -- 4.52190 4.64570 4.89264 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 1 1 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 2 2S -0.00010 -0.00004 0.00017 -0.00048 -0.00101 3 2PX -0.00005 -0.00004 -0.00002 0.00004 -0.00003 4 2PY 0.00001 0.00000 0.00004 -0.00005 -0.00009 5 2PZ 0.00002 0.00001 0.00000 -0.00004 -0.00014 6 3S 0.00091 0.00025 -0.00123 0.00201 0.00438 7 3PX 0.00016 0.00021 0.00029 -0.00110 -0.00154 8 3PY 0.00036 0.00005 -0.00060 0.00031 0.00116 9 3PZ -0.00023 -0.00025 -0.00042 -0.00013 0.00011 10 4XX 0.00004 0.00001 0.00004 -0.00004 -0.00007 11 4YY 0.00001 0.00000 0.00004 -0.00019 -0.00026 12 4ZZ 0.00001 0.00001 0.00005 -0.00011 -0.00018 13 4XY 0.00001 0.00002 0.00004 -0.00010 -0.00017 14 4XZ -0.00001 0.00000 0.00003 0.00010 0.00014 15 4YZ -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 16 2 C 1S 0.00002 0.00001 -0.00002 -0.00007 -0.00004 17 2S 0.00013 0.00005 -0.00005 -0.00012 -0.00011 18 2PX -0.00001 0.00000 0.00001 0.00014 0.00013 19 2PY 0.00000 0.00002 -0.00004 -0.00003 0.00001 20 2PZ -0.00002 -0.00001 0.00002 0.00007 0.00000 21 3S -0.00096 -0.00031 0.00014 0.00028 -0.00031 22 3PX 0.00050 0.00014 -0.00023 -0.00036 -0.00039 23 3PY -0.00011 0.00010 0.00017 -0.00004 -0.00019 24 3PZ -0.00011 -0.00006 0.00008 -0.00035 -0.00053 25 4XX 0.00001 0.00000 0.00000 -0.00004 -0.00002 26 4YY 0.00002 0.00002 -0.00003 -0.00006 -0.00005 27 4ZZ 0.00002 0.00002 -0.00001 -0.00003 -0.00003 28 4XY 0.00000 -0.00001 -0.00001 0.00003 -0.00001 29 4XZ 0.00002 0.00001 -0.00002 0.00002 0.00001 30 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 31 3 C 1S -0.00002 0.00002 -0.00002 -0.00007 0.00004 32 2S -0.00010 0.00010 -0.00005 -0.00012 0.00011 33 2PX 0.00001 0.00000 0.00001 0.00014 -0.00013 34 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 35 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 36 3S 0.00077 -0.00064 0.00014 0.00028 0.00031 37 3PX -0.00041 0.00031 -0.00023 -0.00036 0.00039 38 3PY -0.00014 -0.00005 -0.00017 0.00004 -0.00019 39 3PZ 0.00008 -0.00010 0.00008 -0.00035 0.00053 40 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 41 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 42 4ZZ -0.00002 0.00002 -0.00001 -0.00003 0.00003 43 4XY 0.00000 0.00001 0.00001 -0.00003 -0.00001 44 4XZ -0.00002 0.00002 -0.00002 0.00002 -0.00001 45 4YZ 0.00000 -0.00001 -0.00001 0.00002 -0.00006 46 4 C 1S 0.00001 -0.00001 0.00005 -0.00007 0.00019 47 2S 0.00007 -0.00007 0.00017 -0.00048 0.00101 48 2PX 0.00003 -0.00006 -0.00002 0.00004 0.00003 49 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 50 2PZ -0.00001 0.00002 0.00000 -0.00004 0.00014 51 3S -0.00076 0.00057 -0.00123 0.00201 -0.00438 52 3PX -0.00007 0.00025 0.00029 -0.00110 0.00154 53 3PY 0.00032 -0.00018 0.00060 -0.00031 0.00116 54 3PZ 0.00012 -0.00032 -0.00042 -0.00013 -0.00011 55 4XX -0.00004 0.00003 0.00004 -0.00004 0.00007 56 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 57 4ZZ 0.00000 0.00002 0.00005 -0.00011 0.00018 58 4XY 0.00001 -0.00002 -0.00004 0.00010 -0.00017 59 4XZ 0.00001 0.00000 0.00003 0.00010 -0.00014 60 4YZ -0.00001 0.00002 0.00001 0.00001 -0.00004 61 5 C 1S -0.00003 0.00001 -0.00006 -0.00014 0.00016 62 2S -0.00008 0.00001 -0.00013 -0.00024 0.00048 63 2PX 0.00005 -0.00004 0.00009 0.00004 0.00000 64 2PY -0.00001 0.00002 0.00002 0.00005 0.00004 65 2PZ 0.00002 -0.00003 -0.00001 0.00016 -0.00016 66 3S 0.00091 -0.00013 0.00131 -0.00004 -0.00142 67 3PX -0.00006 0.00001 -0.00006 -0.00006 0.00032 68 3PY -0.00028 0.00006 0.00025 -0.00031 0.00161 69 3PZ -0.00029 0.00008 -0.00036 -0.00015 -0.00004 70 4XX -0.00007 0.00004 -0.00011 -0.00013 0.00018 71 4YY -0.00005 0.00004 -0.00006 -0.00013 0.00015 72 4ZZ -0.00003 0.00002 -0.00004 -0.00011 0.00011 73 4XY 0.00002 0.00000 -0.00002 0.00006 -0.00008 74 4XZ -0.00001 0.00002 -0.00002 0.00006 -0.00005 75 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 76 6 C 1S 0.00003 0.00000 -0.00006 -0.00014 -0.00016 77 2S 0.00008 -0.00002 -0.00013 -0.00024 -0.00048 78 2PX -0.00006 -0.00002 0.00009 0.00004 0.00000 79 2PY -0.00002 -0.00002 -0.00002 -0.00005 0.00004 80 2PZ -0.00003 -0.00002 -0.00001 0.00016 0.00016 81 3S -0.00090 0.00022 0.00131 -0.00004 0.00142 82 3PX 0.00006 -0.00001 -0.00006 -0.00006 -0.00032 83 3PY -0.00028 0.00004 -0.00025 0.00031 0.00161 84 3PZ 0.00030 -0.00004 -0.00036 -0.00015 0.00004 85 4XX 0.00008 0.00001 -0.00011 -0.00013 -0.00018 86 4YY 0.00006 0.00002 -0.00006 -0.00013 -0.00015 87 4ZZ 0.00004 0.00001 -0.00004 -0.00011 -0.00011 88 4XY 0.00002 -0.00001 0.00002 -0.00006 -0.00008 89 4XZ 0.00002 0.00001 -0.00002 0.00006 0.00005 90 4YZ 0.00001 0.00000 0.00001 0.00004 -0.00003 91 7 H 1S 0.00001 0.00001 0.00001 -0.00010 -0.00014 92 2S 0.00005 -0.00001 -0.00016 -0.00016 -0.00019 93 8 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 94 2S -0.00010 -0.00002 0.00008 0.00039 0.00043 95 9 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 96 2S 0.00009 -0.00005 0.00008 0.00039 -0.00043 97 10 H 1S -0.00001 0.00001 0.00001 -0.00010 0.00014 98 2S -0.00005 0.00001 -0.00016 -0.00016 0.00019 99 11 H 1S -0.00003 0.00002 -0.00003 0.00008 0.00000 100 2S 0.00003 -0.00001 -0.00023 -0.00002 -0.00006 101 12 H 1S 0.00003 0.00000 -0.00003 0.00008 0.00000 102 2S -0.00003 0.00000 -0.00023 -0.00002 0.00006 103 13 H 1S 0.00007 0.00002 -0.00002 -0.00005 -0.00005 104 2S -0.00003 -0.00001 0.00006 -0.00037 -0.00027 105 14 H 1S -0.00005 0.00005 -0.00002 -0.00005 0.00005 106 2S 0.00002 -0.00002 0.00006 -0.00037 0.00027 107 15 C 1S 0.00000 0.00002 0.99308 0.00003 0.00000 108 2S 0.00005 0.00027 0.04856 -0.00063 0.00000 109 2PX 0.00003 0.00018 0.00075 0.00005 0.00000 110 2PY -0.00039 0.00008 0.00000 0.00000 0.00012 111 2PZ -0.00003 -0.00018 -0.00055 -0.00008 0.00000 112 3S -0.00051 -0.00268 -0.01419 0.00283 0.00000 113 3PX -0.00011 -0.00057 -0.00099 0.00136 0.00000 114 3PY 0.00106 -0.00020 0.00000 0.00000 0.00018 115 3PZ 0.00011 0.00058 0.00022 -0.00067 0.00000 116 4XX 0.00003 0.00013 -0.00869 0.00008 0.00000 117 4YY 0.00008 0.00042 -0.00878 -0.00001 0.00000 118 4ZZ 0.00002 0.00012 -0.00871 -0.00005 0.00000 119 4XY -0.00017 0.00003 0.00000 0.00000 0.00000 120 4XZ -0.00002 -0.00011 0.00003 -0.00022 0.00000 121 4YZ 0.00017 -0.00003 0.00000 0.00000 0.00002 122 16 C 1S 0.00001 0.00000 -0.00015 0.70199 0.70254 123 2S 0.00016 0.00019 -0.00042 0.03469 0.03582 124 2PX -0.00025 -0.00012 -0.00001 -0.00032 -0.00027 125 2PY -0.00011 -0.00010 -0.00014 -0.00022 0.00013 126 2PZ 0.00016 0.00007 0.00000 0.00053 0.00063 127 3S -0.00181 -0.00106 0.00097 -0.00806 -0.02102 128 3PX 0.00118 0.00025 -0.00072 -0.00015 0.00040 129 3PY 0.00059 0.00044 0.00052 0.00078 -0.00507 130 3PZ -0.00082 -0.00010 0.00075 -0.00103 -0.00366 131 4XX 0.00013 0.00005 0.00007 -0.00633 -0.00605 132 4YY 0.00014 -0.00003 -0.00004 -0.00637 -0.00572 133 4ZZ 0.00006 0.00000 -0.00006 -0.00633 -0.00601 134 4XY 0.00007 0.00007 -0.00004 0.00007 -0.00005 135 4XZ -0.00007 -0.00003 -0.00015 -0.00017 -0.00015 136 4YZ -0.00004 -0.00006 -0.00001 0.00011 0.00003 137 17 C 1S -0.00001 0.00000 -0.00015 0.70218 -0.70235 138 2S -0.00008 0.00024 -0.00042 0.03470 -0.03581 139 2PX 0.00019 -0.00020 -0.00001 -0.00032 0.00027 140 2PY -0.00007 0.00014 0.00014 0.00022 0.00013 141 2PZ -0.00012 0.00013 0.00000 0.00053 -0.00063 142 3S 0.00129 -0.00165 0.00097 -0.00806 0.02101 143 3PX -0.00100 0.00067 -0.00072 -0.00015 -0.00040 144 3PY 0.00039 -0.00063 -0.00052 -0.00078 -0.00507 145 3PZ 0.00072 -0.00039 0.00075 -0.00104 0.00366 146 4XX -0.00011 0.00009 0.00007 -0.00634 0.00605 147 4YY -0.00014 0.00002 -0.00004 -0.00637 0.00572 148 4ZZ -0.00006 0.00003 -0.00006 -0.00633 0.00600 149 4XY 0.00004 -0.00009 0.00004 -0.00007 -0.00005 150 4XZ 0.00006 -0.00005 -0.00015 -0.00017 0.00015 151 4YZ -0.00002 0.00007 0.00001 -0.00011 0.00003 152 18 H 1S 0.00003 0.00015 -0.00007 -0.00013 0.00000 153 2S 0.00001 0.00003 0.00284 -0.00028 0.00000 154 19 H 1S 0.00005 0.00011 0.00006 -0.00022 -0.00011 155 2S 0.00001 0.00015 0.00034 0.00161 0.00052 156 20 H 1S -0.00001 0.00012 0.00006 -0.00022 0.00011 157 2S 0.00005 0.00014 0.00034 0.00161 -0.00052 158 21 H 1S 0.00003 0.00016 -0.00019 -0.00008 0.00000 159 2S 0.00002 0.00008 0.00242 0.00011 0.00000 160 22 O 1S -0.55712 0.82165 -0.00008 -0.00004 0.00015 161 2S -0.01439 0.02133 -0.00008 0.00002 0.00046 162 2PX -0.00014 0.00020 0.00008 -0.00008 0.00005 163 2PY 0.00049 -0.00070 0.00000 -0.00003 -0.00004 164 2PZ 0.00006 -0.00007 -0.00006 0.00007 -0.00001 165 3S -0.00743 0.01069 0.00171 0.00047 -0.00429 166 3PX -0.00030 0.00026 -0.00059 0.00046 -0.00080 167 3PY 0.00013 -0.00037 0.00011 0.00060 0.00050 168 3PZ 0.00009 -0.00011 0.00043 -0.00024 0.00001 169 4XX 0.00461 -0.00677 -0.00019 -0.00020 0.00042 170 4YY 0.00461 -0.00686 -0.00051 -0.00005 0.00042 171 4ZZ 0.00461 -0.00676 -0.00007 -0.00008 0.00036 172 4XY 0.00001 0.00000 -0.00017 0.00008 -0.00015 173 4XZ 0.00000 0.00004 0.00017 0.00028 -0.00034 174 4YZ -0.00001 0.00001 0.00018 -0.00005 0.00012 175 23 O 1S 0.82164 0.55713 -0.00008 -0.00004 -0.00015 176 2S 0.02126 0.01449 -0.00008 0.00002 -0.00046 177 2PX 0.00020 0.00013 0.00008 -0.00008 -0.00005 178 2PY 0.00072 0.00047 0.00000 0.00003 -0.00004 179 2PZ -0.00008 -0.00004 -0.00006 0.00007 0.00001 180 3S 0.01086 0.00718 0.00171 0.00046 0.00429 181 3PX 0.00037 0.00013 -0.00059 0.00046 0.00080 182 3PY 0.00026 0.00030 -0.00011 -0.00060 0.00050 183 3PZ -0.00013 -0.00007 0.00043 -0.00024 -0.00001 184 4XX -0.00679 -0.00458 -0.00019 -0.00020 -0.00042 185 4YY -0.00682 -0.00467 -0.00051 -0.00005 -0.00042 186 4ZZ -0.00679 -0.00457 -0.00007 -0.00008 -0.00036 187 4XY 0.00001 0.00000 0.00017 -0.00008 -0.00015 188 4XZ 0.00002 0.00004 0.00017 0.00028 0.00034 189 4YZ -0.00001 -0.00001 -0.00018 0.00005 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 1 1 C 1S 0.49461 0.77082 -0.32899 -0.19826 -0.01145 2 2S 0.02458 0.04027 -0.01670 -0.01067 -0.00076 3 2PX -0.00009 -0.00011 -0.00005 0.00009 0.00002 4 2PY 0.00000 0.00056 -0.00015 -0.00022 -0.00007 5 2PZ -0.00001 -0.00024 0.00011 0.00002 -0.00022 6 3S -0.00667 -0.02383 0.00853 0.01141 0.00263 7 3PX 0.00083 0.00077 0.00099 0.00133 -0.00056 8 3PY 0.00029 -0.00678 0.00107 0.00373 0.00058 9 3PZ -0.00026 -0.00081 -0.00118 -0.00097 0.00140 10 4XX -0.00470 -0.00674 0.00282 0.00148 0.00003 11 4YY -0.00443 -0.00645 0.00284 0.00148 0.00010 12 4ZZ -0.00455 -0.00655 0.00277 0.00151 -0.00009 13 4XY 0.00001 0.00005 -0.00005 -0.00005 0.00000 14 4XZ -0.00010 -0.00001 0.00014 0.00009 0.00004 15 4YZ 0.00010 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70 4XX -0.01877 71 4YY 0.00145 72 4ZZ 0.00194 73 4XY 0.00682 74 4XZ 0.00540 75 4YZ 0.01181 76 6 C 1S 1.99202 77 2S 0.70498 78 2PX 0.62053 79 2PY 0.74795 80 2PZ 0.71275 81 3S 0.50199 82 3PX 0.40154 83 3PY 0.19983 84 3PZ 0.21556 85 4XX -0.01877 86 4YY 0.00145 87 4ZZ 0.00194 88 4XY 0.00682 89 4XZ 0.00540 90 4YZ 0.01181 91 7 H 1S 0.53324 92 2S 0.33865 93 8 H 1S 0.52576 94 2S 0.32935 95 9 H 1S 0.52576 96 2S 0.32935 97 10 H 1S 0.53324 98 2S 0.33865 99 11 H 1S 0.53330 100 2S 0.34519 101 12 H 1S 0.53330 102 2S 0.34519 103 13 H 1S 0.53124 104 2S 0.34273 105 14 H 1S 0.53124 106 2S 0.34273 107 15 C 1S 1.99201 108 2S 0.71441 109 2PX 0.70979 110 2PY 0.51692 111 2PZ 0.73152 112 3S 0.46943 113 3PX 0.23152 114 3PY 0.10868 115 3PZ 0.24869 116 4XX 0.01212 117 4YY 0.00097 118 4ZZ 0.01387 119 4XY 0.01753 120 4XZ 0.00775 121 4YZ 0.01664 122 16 C 1S 1.99235 123 2S 0.70388 124 2PX 0.59064 125 2PY 0.75213 126 2PZ 0.65204 127 3S 0.49974 128 3PX 0.22994 129 3PY 0.17296 130 3PZ 0.28463 131 4XX -0.00429 132 4YY 0.00768 133 4ZZ -0.00639 134 4XY 0.01189 135 4XZ 0.01191 136 4YZ 0.01306 137 17 C 1S 1.99235 138 2S 0.70388 139 2PX 0.59064 140 2PY 0.75213 141 2PZ 0.65204 142 3S 0.49974 143 3PX 0.22994 144 3PY 0.17295 145 3PZ 0.28462 146 4XX -0.00429 147 4YY 0.00769 148 4ZZ -0.00639 149 4XY 0.01189 150 4XZ 0.01191 151 4YZ 0.01306 152 18 H 1S 0.53879 153 2S 0.31008 154 19 H 1S 0.53160 155 2S 0.30282 156 20 H 1S 0.53159 157 2S 0.30282 158 21 H 1S 0.53920 159 2S 0.31089 160 22 O 1S 1.99239 161 2S 0.89948 162 2PX 0.91390 163 2PY 0.95083 164 2PZ 1.03256 165 3S 1.02314 166 3PX 0.50562 167 3PY 0.56737 168 3PZ 0.59992 169 4XX 0.00218 170 4YY -0.00149 171 4ZZ -0.00786 172 4XY 0.00778 173 4XZ 0.00380 174 4YZ 0.00596 175 23 O 1S 1.99239 176 2S 0.89948 177 2PX 0.91389 178 2PY 0.95083 179 2PZ 1.03256 180 3S 1.02314 181 3PX 0.50562 182 3PY 0.56737 183 3PZ 0.59992 184 4XX 0.00218 185 4YY -0.00149 186 4ZZ -0.00786 187 4XY 0.00778 188 4XZ 0.00380 189 4YZ 0.00596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.034186 0.365905 -0.038506 -0.023548 -0.040480 0.528019 2 C 0.365905 5.086064 0.334341 -0.038507 -0.029302 -0.024936 3 C -0.038506 0.334341 5.086074 0.365903 -0.024934 -0.029304 4 C -0.023548 -0.038507 0.365903 5.034203 0.528004 -0.040477 5 C -0.040480 -0.029302 -0.024934 0.528004 4.882616 0.551360 6 C 0.528019 -0.024936 -0.029304 -0.040477 0.551360 4.882590 7 H 0.361981 -0.051169 0.005494 0.000278 0.006847 -0.036893 8 H -0.033026 0.363288 -0.035440 0.002072 0.002366 -0.006290 9 H 0.002073 -0.035438 0.363287 -0.033025 -0.006289 0.002365 10 H 0.000278 0.005493 -0.051169 0.361980 -0.036892 0.006847 11 H 0.005937 -0.000131 0.005176 -0.050516 0.368951 -0.050670 12 H -0.050519 0.005177 -0.000131 0.005937 -0.050673 0.368952 13 H -0.039161 0.359016 -0.030677 0.002020 0.000771 0.004050 14 H 0.002019 -0.030678 0.359013 -0.039165 0.004049 0.000771 15 C 0.000364 -0.000034 -0.000034 0.000365 -0.000108 -0.000108 16 C 0.159077 -0.025142 -0.012983 -0.012644 -0.036079 -0.021698 17 C -0.012643 -0.012981 -0.025145 0.159088 -0.021705 -0.036077 18 H 0.001403 -0.000039 -0.000039 0.001403 -0.000764 -0.000763 19 H -0.034838 -0.002549 0.000142 0.002269 0.001386 0.000169 20 H 0.002269 0.000142 -0.002551 -0.034842 0.000169 0.001386 21 H -0.000134 0.000005 0.000005 -0.000134 0.000462 0.000462 22 O -0.000166 0.000257 0.000865 -0.032975 0.003096 0.002955 23 O -0.032973 0.000865 0.000257 -0.000166 0.002955 0.003095 7 8 9 10 11 12 1 C 0.361981 -0.033026 0.002073 0.000278 0.005937 -0.050519 2 C -0.051169 0.363288 -0.035438 0.005493 -0.000131 0.005177 3 C 0.005494 -0.035440 0.363287 -0.051169 0.005176 -0.000131 4 C 0.000278 0.002072 -0.033025 0.361980 -0.050516 0.005937 5 C 0.006847 0.002366 -0.006289 -0.036892 0.368951 -0.050673 6 C -0.036893 -0.006290 0.002365 0.006847 -0.050670 0.368952 7 H 0.607345 -0.000897 -0.000119 -0.000004 -0.000140 -0.007365 8 H -0.000897 0.608934 -0.011027 -0.000119 0.000005 -0.000024 9 H -0.000119 -0.011027 0.608936 -0.000898 -0.000024 0.000005 10 H -0.000004 -0.000119 -0.000898 0.607346 -0.007364 -0.000140 11 H -0.000140 0.000005 -0.000024 -0.007364 0.612710 -0.007235 12 H -0.007365 -0.000024 0.000005 -0.000140 -0.007235 0.612715 13 H -0.001366 -0.042682 0.004905 -0.000179 0.000015 -0.000175 14 H -0.000179 0.004905 -0.042683 -0.001365 -0.000175 0.000015 15 C -0.000118 0.000001 0.000001 -0.000118 -0.000235 -0.000235 16 C -0.014491 0.002910 0.000493 0.001638 0.000524 0.000657 17 C 0.001638 0.000493 0.002910 -0.014490 0.000657 0.000524 18 H -0.000006 0.000002 0.000002 -0.000006 0.001127 0.001128 19 H -0.000545 -0.000344 0.000025 -0.000062 0.000013 -0.000176 20 H -0.000062 0.000025 -0.000344 -0.000545 -0.000176 0.000013 21 H 0.000001 0.000000 0.000000 0.000001 -0.000005 -0.000005 22 O -0.000020 -0.000001 -0.000042 0.001669 0.000094 -0.000046 23 O 0.001670 -0.000042 -0.000001 -0.000020 -0.000046 0.000094 13 14 15 16 17 18 1 C -0.039161 0.002019 0.000364 0.159077 -0.012643 0.001403 2 C 0.359016 -0.030678 -0.000034 -0.025142 -0.012981 -0.000039 3 C -0.030677 0.359013 -0.000034 -0.012983 -0.025145 -0.000039 4 C 0.002020 -0.039165 0.000365 -0.012644 0.159088 0.001403 5 C 0.000771 0.004049 -0.000108 -0.036079 -0.021705 -0.000764 6 C 0.004050 0.000771 -0.000108 -0.021698 -0.036077 -0.000763 7 H -0.001366 -0.000179 -0.000118 -0.014491 0.001638 -0.000006 8 H -0.042682 0.004905 0.000001 0.002910 0.000493 0.000002 9 H 0.004905 -0.042683 0.000001 0.000493 0.002910 0.000002 10 H -0.000179 -0.001365 -0.000118 0.001638 -0.014490 -0.000006 11 H 0.000015 -0.000175 -0.000235 0.000524 0.000657 0.001127 12 H -0.000175 0.000015 -0.000235 0.000657 0.000524 0.001128 13 H 0.627272 -0.012257 -0.000011 -0.006428 0.000641 -0.000003 14 H -0.012257 0.627281 -0.000011 0.000641 -0.006429 -0.000003 15 C -0.000011 -0.000011 4.669251 -0.053338 -0.053339 0.361531 16 C -0.006428 0.000641 -0.053338 4.932010 0.471509 0.003749 17 C 0.000641 -0.006429 -0.053339 0.471509 4.932000 0.003750 18 H -0.000003 -0.000003 0.361531 0.003749 0.003750 0.626083 19 H 0.008630 -0.000586 0.005552 0.367983 -0.040674 -0.000345 20 H -0.000586 0.008631 0.005552 -0.040674 0.367985 -0.000345 21 H 0.000000 0.000000 0.355660 0.004158 0.004158 -0.059681 22 O -0.000005 0.000187 0.250641 -0.036304 0.226593 -0.044657 23 O 0.000187 -0.000005 0.250638 0.226595 -0.036305 -0.044656 19 20 21 22 23 1 C -0.034838 0.002269 -0.000134 -0.000166 -0.032973 2 C -0.002549 0.000142 0.000005 0.000257 0.000865 3 C 0.000142 -0.002551 0.000005 0.000865 0.000257 4 C 0.002269 -0.034842 -0.000134 -0.032975 -0.000166 5 C 0.001386 0.000169 0.000462 0.003096 0.002955 6 C 0.000169 0.001386 0.000462 0.002955 0.003095 7 H -0.000545 -0.000062 0.000001 -0.000020 0.001670 8 H -0.000344 0.000025 0.000000 -0.000001 -0.000042 9 H 0.000025 -0.000344 0.000000 -0.000042 -0.000001 10 H -0.000062 -0.000545 0.000001 0.001669 -0.000020 11 H 0.000013 -0.000176 -0.000005 0.000094 -0.000046 12 H -0.000176 0.000013 -0.000005 -0.000046 0.000094 13 H 0.008630 -0.000586 0.000000 -0.000005 0.000187 14 H -0.000586 0.008631 0.000000 0.000187 -0.000005 15 C 0.005552 0.005552 0.355660 0.250641 0.250638 16 C 0.367983 -0.040674 0.004158 -0.036304 0.226595 17 C -0.040674 0.367985 0.004158 0.226593 -0.036305 18 H -0.000345 -0.000345 -0.059681 -0.044657 -0.044656 19 H 0.562665 -0.001619 0.000066 0.002058 -0.034809 20 H -0.001619 0.562665 0.000066 -0.034808 0.002058 21 H 0.000066 0.000066 0.620098 -0.037546 -0.037546 22 O 0.002058 -0.034808 -0.037546 8.234603 -0.040873 23 O -0.034809 0.002058 -0.037546 -0.040873 8.234603 Mulliken charges: 1 1 C -0.157518 2 C -0.269648 3 C -0.269645 4 C -0.157524 5 C -0.105806 6 C -0.105804 7 H 0.128119 8 H 0.144890 9 H 0.144888 10 H 0.128116 11 H 0.121507 12 H 0.121506 13 H 0.126025 14 H 0.126023 15 C 0.208130 16 C 0.087835 17 C 0.087841 18 H 0.151128 19 H 0.165588 20 H 0.165590 21 H 0.149910 22 O -0.495576 23 O -0.495575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029400 2 C 0.001267 3 C 0.001267 4 C -0.029408 5 C 0.015702 6 C 0.015702 15 C 0.509167 16 C 0.253423 17 C 0.253430 22 O -0.495576 23 O -0.495575 APT charges: 1 1 C -0.482137 2 C -0.945898 3 C -0.945880 4 C -0.482177 5 C -0.497398 6 C -0.497411 7 H 0.466502 8 H 0.558160 9 H 0.558165 10 H 0.466527 11 H 0.489228 12 H 0.489209 13 H 0.407757 14 H 0.407735 15 C -0.524160 16 C -0.353727 17 C -0.353745 18 H 0.304476 19 H 0.483204 20 H 0.483216 21 H 0.634351 22 O -0.333001 23 O -0.332997 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015635 2 C 0.020018 3 C 0.020020 4 C -0.015650 5 C -0.008169 6 C -0.008202 15 C 0.414668 16 C 0.129477 17 C 0.129471 22 O -0.333001 23 O -0.332997 Electronic spatial extent (au): = 1410.9000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4378 Y= 0.0000 Z= -0.6646 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6248 YY= -66.2821 ZZ= -62.7804 XY= 0.0000 XZ= -3.8735 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0623 YY= -1.7197 ZZ= 1.7820 XY= 0.0000 XZ= -3.8735 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3733 YYY= 0.0004 ZZZ= -3.1490 XYY= 4.3873 XXY= 0.0002 XXZ= 2.3015 XZZ= -9.8007 YZZ= 0.0001 YYZ= -2.9597 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7028 YYYY= -455.1775 ZZZZ= -374.2086 XXXY= -0.0003 XXXZ= -9.5870 YYYX= 0.0010 YYYZ= 0.0004 ZZZX= -10.5903 ZZZY= 0.0012 XXYY= -266.3800 XXZZ= -239.5889 YYZZ= -133.3014 XXYZ= -0.0008 YYXZ= -2.6229 ZZXY= -0.0004 N-N= 6.586032799054D+02 E-N=-2.482275636950D+03 KE= 4.957891528624D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163907 29.027120 2 O -19.163903 29.027159 3 O -10.286460 15.889739 4 O -10.242681 15.882572 5 O -10.242145 15.893709 6 O -10.187131 15.882143 7 O -10.187125 15.888846 8 O -10.186833 15.885232 9 O -10.186668 15.891349 10 O -10.168968 15.876888 11 O -10.168459 15.886274 12 O -1.082301 2.281191 13 O -0.993389 2.765548 14 O -0.837184 1.387767 15 O -0.757765 1.701617 16 O -0.738129 1.479146 17 O -0.733936 1.508607 18 O -0.638596 1.878896 19 O -0.608260 1.658085 20 O -0.605050 1.474586 21 O -0.588937 1.404264 22 O -0.528068 1.220395 23 O -0.500991 1.094784 24 O -0.491874 1.131438 25 O -0.473671 1.379832 26 O -0.455840 1.073750 27 O -0.443116 1.579162 28 O -0.425377 1.499304 29 O -0.410447 1.463086 30 O -0.399140 1.225079 31 O -0.392706 1.412503 32 O -0.383717 1.619379 33 O -0.360425 1.477923 34 O -0.355802 1.406774 35 O -0.342289 2.176221 36 O -0.331822 1.831873 37 O -0.323119 1.599284 38 O -0.319422 1.390259 39 O -0.273359 1.543123 40 O -0.198833 1.477008 41 O -0.186868 1.722664 42 V 0.005912 1.530609 43 V 0.019109 1.559278 44 V 0.078060 0.905450 45 V 0.101100 1.301758 46 V 0.106973 1.765957 47 V 0.113308 0.959994 48 V 0.129692 1.412735 49 V 0.136533 1.020813 50 V 0.141425 1.650646 51 V 0.145591 1.326944 52 V 0.165783 1.506879 53 V 0.171158 1.265983 54 V 0.177466 2.081899 55 V 0.186042 1.325582 56 V 0.193994 1.257330 57 V 0.201054 1.189935 58 V 0.204920 1.857470 59 V 0.242648 1.294871 60 V 0.243553 1.344158 61 V 0.246197 1.479929 62 V 0.309021 1.659786 63 V 0.313267 1.479148 64 V 0.327755 1.969948 65 V 0.360826 2.360587 66 V 0.434740 1.985494 67 V 0.467522 1.773579 68 V 0.477479 1.914331 69 V 0.497645 1.773035 70 V 0.506208 2.037246 71 V 0.524941 2.185343 72 V 0.535788 2.539172 73 V 0.537506 1.838528 74 V 0.567296 1.920576 75 V 0.568552 2.043415 76 V 0.577414 1.970487 77 V 0.583393 2.334131 78 V 0.604432 2.045932 79 V 0.641479 2.022145 80 V 0.652261 2.614657 81 V 0.659471 2.489372 82 V 0.688221 2.482704 83 V 0.702200 2.264441 84 V 0.726607 2.406926 85 V 0.744899 2.523353 86 V 0.774374 2.631172 87 V 0.775891 2.353860 88 V 0.801065 2.693017 89 V 0.816256 2.476603 90 V 0.837221 2.554381 91 V 0.837933 2.585377 92 V 0.848575 2.554635 93 V 0.848782 2.770743 94 V 0.863253 2.746142 95 V 0.864886 2.527273 96 V 0.880502 2.371615 97 V 0.884233 2.798256 98 V 0.892386 2.699384 99 V 0.893262 2.452053 100 V 0.907813 2.747427 101 V 0.938226 2.572178 102 V 0.944825 2.524478 103 V 0.954402 2.755078 104 V 0.962561 2.530150 105 V 0.982513 2.441602 106 V 1.029854 2.690035 107 V 1.064495 2.450766 108 V 1.086250 2.994015 109 V 1.122037 2.877208 110 V 1.144930 2.503284 111 V 1.147209 2.554000 112 V 1.196592 2.585873 113 V 1.224661 2.451394 114 V 1.231750 2.877142 115 V 1.245495 2.478156 116 V 1.297447 2.511443 117 V 1.344890 2.607503 118 V 1.374634 3.124190 119 V 1.431247 2.578115 120 V 1.440108 2.656737 121 V 1.463582 2.576127 122 V 1.476310 2.705433 123 V 1.480427 2.654425 124 V 1.543892 2.793763 125 V 1.580749 2.915879 126 V 1.633083 2.802570 127 V 1.652824 2.866680 128 V 1.657429 2.802535 129 V 1.710525 2.860736 130 V 1.726719 2.975179 131 V 1.756298 2.871159 132 V 1.763784 3.101075 133 V 1.787083 3.000121 134 V 1.854162 3.079459 135 V 1.867187 3.244080 136 V 1.890519 3.359384 137 V 1.904238 3.244837 138 V 1.937028 3.850736 139 V 1.971087 3.351399 140 V 1.985208 3.390078 141 V 1.994304 3.626905 142 V 2.016992 3.348419 143 V 2.027831 3.710643 144 V 2.029062 3.573587 145 V 2.070523 3.515238 146 V 2.094925 3.415726 147 V 2.120242 3.509920 148 V 2.152122 3.660100 149 V 2.172382 3.668647 150 V 2.198751 3.524788 151 V 2.241592 3.550212 152 V 2.248862 3.642927 153 V 2.288162 3.666964 154 V 2.297448 3.636175 155 V 2.319305 3.622377 156 V 2.328101 3.671578 157 V 2.367141 3.732966 158 V 2.407001 3.698376 159 V 2.410559 3.830586 160 V 2.447951 3.862751 161 V 2.458522 3.838711 162 V 2.462206 3.861125 163 V 2.515026 3.921346 164 V 2.548407 4.010316 165 V 2.594702 4.321083 166 V 2.632903 4.380371 167 V 2.658539 4.255580 168 V 2.685531 4.264790 169 V 2.695447 4.394475 170 V 2.700886 4.328828 171 V 2.735174 4.248746 172 V 2.755519 4.280762 173 V 2.839766 4.447497 174 V 2.853383 4.627015 175 V 2.869581 4.634588 176 V 2.939316 4.756085 177 V 3.125343 4.954476 178 V 3.133010 4.821315 179 V 4.016007 10.859668 180 V 4.118476 10.602739 181 V 4.151371 10.153210 182 V 4.247214 10.260366 183 V 4.287169 10.375020 184 V 4.389986 10.568900 185 V 4.421293 10.507637 186 V 4.464731 10.424718 187 V 4.521896 10.546722 188 V 4.645698 10.712783 189 V 4.892643 11.636341 Total kinetic energy from orbitals= 4.957891528624D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.804 0.002 173.593 16.426 0.001 165.687 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011006191 0.001648800 -0.018264788 2 6 0.014045358 -0.008922614 -0.000102076 3 6 0.014047728 0.008921873 -0.000104879 4 6 -0.011014005 -0.001665234 -0.018234792 5 6 0.004977863 -0.015225762 0.013676215 6 6 0.004967951 0.015239440 0.013705327 7 1 0.001649464 -0.000154636 0.003612281 8 1 -0.005671484 0.002516085 -0.003751468 9 1 -0.005671224 -0.002518009 -0.003751840 10 1 0.001646716 0.000156043 0.003609948 11 1 -0.001478587 0.000388181 -0.000141684 12 1 -0.001476757 -0.000387271 -0.000142585 13 1 -0.000763649 -0.000223681 0.004953428 14 1 -0.000763887 0.000225704 0.004953541 15 6 0.022880513 -0.000000975 -0.021294297 16 6 -0.004297656 -0.014626761 0.020478016 17 6 -0.004295263 0.014627586 0.020482304 18 1 -0.008496659 0.000000487 -0.002826162 19 1 -0.000364769 0.003914430 -0.011771998 20 1 -0.000364909 -0.003915708 -0.011771384 21 1 -0.000565964 -0.000000412 0.007631379 22 8 -0.003993563 -0.018075465 -0.000473214 23 8 -0.003991024 0.018077901 -0.000471271 ------------------------------------------------------------------- Cartesian Forces: Max 0.022880513 RMS 0.009294987 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015480278 RMS 0.003590639 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04159 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01344 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07278 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23561 0.25505 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29994 0.30414 0.31514 0.31910 Eigenvalues --- 0.32178 0.32741 0.33971 0.35271 0.35274 Eigenvalues --- 0.35973 0.36063 0.37418 0.38794 0.39131 Eigenvalues --- 0.41544 0.41730 0.43884 Eigenvectors required to have negative eigenvalues: R13 R4 D75 D73 D82 1 -0.55187 -0.55184 0.18635 -0.18634 -0.14236 D79 R21 D43 D10 D11 1 0.14234 0.13194 -0.12184 0.12184 0.12041 RFO step: Lambda0=4.213822603D-03 Lambda=-1.19708384D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930679 RMS(Int)= 0.00049640 Iteration 2 RMS(Cart)= 0.00048850 RMS(Int)= 0.00016075 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85368 0.00361 0.00000 0.00564 0.00559 2.85927 R2 2.62357 0.01191 0.00000 -0.00450 -0.00464 2.61893 R3 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R4 4.04794 0.00084 0.00000 0.18358 0.18371 4.23165 R5 2.91502 0.00339 0.00000 0.01878 0.01867 2.93368 R6 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R7 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R8 2.85367 0.00361 0.00000 0.00564 0.00560 2.85927 R9 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R10 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R11 2.62364 0.01189 0.00000 -0.00455 -0.00469 2.61895 R12 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R13 4.04788 0.00084 0.00000 0.18361 0.18373 4.23161 R14 2.66061 -0.01155 0.00000 0.00282 0.00253 2.66314 R15 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R16 2.05228 0.00072 0.00000 0.00192 0.00192 2.05419 R17 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R18 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R19 2.74589 -0.01548 0.00000 -0.04369 -0.04348 2.70241 R20 2.74590 -0.01548 0.00000 -0.04370 -0.04349 2.70241 R21 2.64438 0.00247 0.00000 -0.02292 -0.02277 2.62162 R22 2.02812 0.00530 0.00000 0.00887 0.00887 2.03698 R23 2.66726 -0.00893 0.00000 -0.03077 -0.03085 2.63641 R24 2.02812 0.00530 0.00000 0.00887 0.00887 2.03699 R25 2.66726 -0.00893 0.00000 -0.03077 -0.03085 2.63641 A1 2.09450 0.00006 0.00000 0.00585 0.00599 2.10049 A2 2.01603 -0.00078 0.00000 0.00429 0.00427 2.02031 A3 1.66230 0.00102 0.00000 -0.01265 -0.01281 1.64949 A4 2.09657 -0.00076 0.00000 -0.00754 -0.00769 2.08888 A5 1.70226 0.00252 0.00000 0.00321 0.00322 1.70548 A6 1.71223 0.00002 0.00000 0.00310 0.00329 1.71552 A7 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A8 1.87875 0.00169 0.00000 0.00319 0.00324 1.88199 A9 1.93894 -0.00149 0.00000 -0.00834 -0.00826 1.93067 A10 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A11 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A12 1.83855 -0.00054 0.00000 -0.00058 -0.00060 1.83795 A13 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A14 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A15 1.92712 0.00171 0.00000 0.00918 0.00917 1.93630 A16 1.87874 0.00169 0.00000 0.00319 0.00325 1.88199 A17 1.93894 -0.00149 0.00000 -0.00834 -0.00827 1.93067 A18 1.83855 -0.00054 0.00000 -0.00058 -0.00061 1.83795 A19 2.09450 0.00006 0.00000 0.00586 0.00601 2.10050 A20 2.01602 -0.00078 0.00000 0.00428 0.00427 2.02030 A21 1.66230 0.00102 0.00000 -0.01265 -0.01282 1.64948 A22 2.09655 -0.00077 0.00000 -0.00753 -0.00768 2.08887 A23 1.70226 0.00253 0.00000 0.00321 0.00322 1.70548 A24 1.71230 0.00001 0.00000 0.00308 0.00327 1.71557 A25 2.06024 -0.00029 0.00000 0.00496 0.00481 2.06505 A26 2.10990 -0.00012 0.00000 -0.00751 -0.00759 2.10232 A27 2.09697 0.00015 0.00000 -0.00216 -0.00228 2.09469 A28 2.06026 -0.00030 0.00000 0.00495 0.00479 2.06505 A29 2.10990 -0.00011 0.00000 -0.00750 -0.00759 2.10232 A30 2.09695 0.00015 0.00000 -0.00215 -0.00227 2.09468 A31 2.03079 -0.00764 0.00000 -0.07379 -0.07371 1.95708 A32 1.89742 0.00171 0.00000 0.01534 0.01503 1.91245 A33 1.89741 0.00171 0.00000 0.01534 0.01504 1.91245 A34 1.88611 0.00076 0.00000 0.01879 0.01840 1.90452 A35 1.88611 0.00076 0.00000 0.01880 0.01840 1.90451 A36 1.85873 0.00364 0.00000 0.01216 0.01206 1.87079 A37 1.88254 -0.00061 0.00000 -0.00885 -0.00863 1.87391 A38 1.53311 0.00226 0.00000 0.00134 0.00051 1.53362 A39 1.77884 0.00558 0.00000 0.01673 0.01664 1.79549 A40 2.29955 -0.00319 0.00000 -0.03814 -0.03822 2.26133 A41 1.90621 -0.00306 0.00000 -0.00137 -0.00145 1.90476 A42 1.94733 0.00302 0.00000 0.03835 0.03848 1.98581 A43 1.88255 -0.00061 0.00000 -0.00885 -0.00863 1.87391 A44 1.53311 0.00226 0.00000 0.00134 0.00050 1.53361 A45 1.77886 0.00558 0.00000 0.01673 0.01665 1.79550 A46 2.29956 -0.00319 0.00000 -0.03814 -0.03822 2.26133 A47 1.90619 -0.00306 0.00000 -0.00136 -0.00144 1.90475 A48 1.94733 0.00302 0.00000 0.03835 0.03848 1.98581 A49 1.86978 0.00119 0.00000 -0.00281 -0.00282 1.86696 A50 1.86977 0.00119 0.00000 -0.00281 -0.00281 1.86696 D1 -0.58845 -0.00301 0.00000 0.01885 0.01877 -0.56968 D2 1.51555 -0.00251 0.00000 0.01669 0.01669 1.53225 D3 -2.76311 -0.00298 0.00000 0.01341 0.01345 -2.74966 D4 2.96160 0.00097 0.00000 0.01408 0.01396 2.97556 D5 -1.21758 0.00147 0.00000 0.01192 0.01189 -1.20570 D6 0.78694 0.00100 0.00000 0.00864 0.00864 0.79558 D7 1.18880 0.00059 0.00000 0.01617 0.01597 1.20477 D8 -2.99038 0.00109 0.00000 0.01401 0.01389 -2.97649 D9 -0.98586 0.00062 0.00000 0.01073 0.01065 -0.97521 D10 0.61833 0.00355 0.00000 -0.01812 -0.01808 0.60025 D11 -2.71468 0.00202 0.00000 -0.04602 -0.04604 -2.76071 D12 -2.95060 -0.00061 0.00000 -0.01018 -0.01013 -2.96073 D13 -0.00042 -0.00214 0.00000 -0.03808 -0.03808 -0.03850 D14 -1.13629 0.00079 0.00000 -0.00658 -0.00637 -1.14266 D15 1.81389 -0.00074 0.00000 -0.03448 -0.03433 1.77957 D16 -1.11682 -0.00138 0.00000 -0.00773 -0.00774 -1.12456 D17 1.21272 -0.00406 0.00000 -0.05064 -0.05071 1.16201 D18 -3.12269 -0.00025 0.00000 -0.01041 -0.01029 -3.13298 D19 0.99930 -0.00063 0.00000 -0.00379 -0.00368 0.99561 D20 -2.95435 -0.00331 0.00000 -0.04670 -0.04665 -3.00100 D21 -1.00657 0.00050 0.00000 -0.00647 -0.00623 -1.01280 D22 3.12891 -0.00079 0.00000 -0.01007 -0.01005 3.11886 D23 -0.82474 -0.00347 0.00000 -0.05298 -0.05302 -0.87776 D24 1.12304 0.00034 0.00000 -0.01274 -0.01260 1.11044 D25 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D26 2.08838 0.00132 0.00000 0.00157 0.00161 2.08998 D27 -2.18104 0.00176 0.00000 0.00413 0.00420 -2.17684 D28 -2.08825 -0.00132 0.00000 -0.00156 -0.00160 -2.08984 D29 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D30 2.01383 0.00044 0.00000 0.00256 0.00260 2.01643 D31 2.18117 -0.00176 0.00000 -0.00412 -0.00419 2.17698 D32 -2.01371 -0.00044 0.00000 -0.00255 -0.00258 -2.01629 D33 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D34 0.58836 0.00301 0.00000 -0.01885 -0.01877 0.56959 D35 -2.96177 -0.00097 0.00000 -0.01405 -0.01393 -2.97570 D36 -1.18890 -0.00059 0.00000 -0.01617 -0.01597 -1.20486 D37 -1.51565 0.00251 0.00000 -0.01669 -0.01670 -1.53235 D38 1.21740 -0.00147 0.00000 -0.01188 -0.01185 1.20555 D39 2.99028 -0.00109 0.00000 -0.01400 -0.01389 2.97639 D40 2.76302 0.00298 0.00000 -0.01341 -0.01345 2.74957 D41 -0.78712 -0.00100 0.00000 -0.00861 -0.00861 -0.79572 D42 0.98576 -0.00062 0.00000 -0.01073 -0.01064 0.97512 D43 -0.61837 -0.00355 0.00000 0.01814 0.01810 -0.60027 D44 2.71465 -0.00202 0.00000 0.04604 0.04605 2.76071 D45 2.95064 0.00061 0.00000 0.01016 0.01011 2.96075 D46 0.00048 0.00214 0.00000 0.03806 0.03806 0.03854 D47 1.13625 -0.00079 0.00000 0.00659 0.00638 1.14263 D48 -1.81391 0.00074 0.00000 0.03449 0.03433 -1.77958 D49 1.11674 0.00138 0.00000 0.00773 0.00774 1.12449 D50 -1.21280 0.00406 0.00000 0.05065 0.05072 -1.16209 D51 3.12261 0.00025 0.00000 0.01042 0.01030 3.13290 D52 -0.99937 0.00063 0.00000 0.00379 0.00368 -0.99569 D53 2.95426 0.00331 0.00000 0.04671 0.04666 3.00092 D54 1.00649 -0.00050 0.00000 0.00647 0.00623 1.01272 D55 -3.12898 0.00079 0.00000 0.01006 0.01005 -3.11894 D56 0.82466 0.00347 0.00000 0.05298 0.05302 0.87768 D57 -1.12312 -0.00034 0.00000 0.01274 0.01260 -1.11052 D58 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D59 -2.95160 0.00154 0.00000 0.02830 0.02842 -2.92317 D60 2.95168 -0.00154 0.00000 -0.02832 -0.02844 2.92324 D61 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D62 1.88904 0.00396 0.00000 0.05222 0.05244 1.94149 D63 -2.17542 -0.00393 0.00000 -0.01704 -0.01732 -2.19274 D64 -0.15258 -0.00084 0.00000 0.02007 0.02008 -0.13250 D65 -1.88902 -0.00396 0.00000 -0.05222 -0.05244 -1.94147 D66 2.17545 0.00393 0.00000 0.01704 0.01731 2.19276 D67 0.15260 0.00084 0.00000 -0.02008 -0.02008 0.13252 D68 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D69 1.80767 0.00091 0.00000 -0.02774 -0.02741 1.78026 D70 -1.91996 -0.00473 0.00000 -0.01443 -0.01438 -1.93433 D71 -1.80755 -0.00091 0.00000 0.02772 0.02739 -1.78016 D72 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00005 D73 2.55563 -0.00564 0.00000 0.01330 0.01302 2.56864 D74 1.92005 0.00473 0.00000 0.01441 0.01436 1.93441 D75 -2.55552 0.00564 0.00000 -0.01333 -0.01305 -2.56857 D76 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D77 1.89190 0.00059 0.00000 0.01092 0.01100 1.90290 D78 -0.09650 -0.00019 0.00000 0.01347 0.01338 -0.08312 D79 -2.77842 0.00602 0.00000 0.02791 0.02800 -2.75042 D80 -1.89197 -0.00059 0.00000 -0.01091 -0.01099 -1.90296 D81 0.09643 0.00019 0.00000 -0.01345 -0.01336 0.08307 D82 2.77834 -0.00602 0.00000 -0.02789 -0.02798 2.75036 Item Value Threshold Converged? Maximum Force 0.015480 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190901 0.001800 NO RMS Displacement 0.039262 0.001200 NO Predicted change in Energy=-4.007157D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459944 -0.564479 0.033859 2 6 0 -0.393700 0.021325 -0.865757 3 6 0 -0.393710 1.573762 -0.865840 4 6 0 -1.459899 2.159648 0.033787 5 6 0 -1.835436 1.502253 1.194601 6 6 0 -1.835480 0.092979 1.194625 7 1 0 -1.611635 -1.639412 -0.050152 8 1 0 0.584673 -0.337936 -0.507652 9 1 0 0.584682 1.933077 -0.507842 10 1 0 -1.611506 3.234592 -0.050237 11 1 0 -2.312272 2.046072 2.006097 12 1 0 -2.312373 -0.450778 2.006130 13 1 0 -0.490876 -0.372003 -1.888761 14 1 0 -0.490961 1.966977 -1.888881 15 6 0 -4.933940 0.797574 -0.012523 16 6 0 -3.164609 0.103945 -1.255232 17 6 0 -3.164609 1.491245 -1.255219 18 1 0 -4.830904 0.797546 1.079454 19 1 0 -2.812124 -0.582632 -2.007755 20 1 0 -2.812160 2.177838 -2.007744 21 1 0 -5.985759 0.797588 -0.328924 22 8 0 -4.281480 1.948539 -0.555317 23 8 0 -4.281499 -0.353374 -0.555376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513060 0.000000 3 C 2.553113 1.552438 0.000000 4 C 2.724127 2.553113 1.513059 0.000000 5 C 2.399937 2.918360 2.515771 1.385888 0.000000 6 C 1.385878 2.515758 2.918378 2.399943 1.409274 7 H 1.088829 2.215090 3.531738 3.803016 3.386674 8 H 2.127209 1.102053 2.177183 3.272822 3.484378 9 H 3.272877 2.177184 1.102053 2.127207 2.990133 10 H 3.803023 3.531743 2.215082 1.088829 2.144939 11 H 3.381000 4.003506 3.485968 2.151615 1.087031 12 H 2.151608 3.485960 4.003528 3.381002 2.168036 13 H 2.161622 1.100313 2.200412 3.323320 3.850689 14 H 3.323271 2.200411 1.100313 2.161623 3.395798 15 C 3.731754 4.684480 4.684475 3.731802 3.399184 16 C 2.239292 2.799367 3.160676 2.965387 3.118277 17 C 2.965401 3.160741 2.799340 2.239270 2.787192 18 H 3.783087 4.906643 4.906665 3.783175 3.079399 19 H 2.448858 2.741843 3.435511 3.676480 3.944078 20 H 3.676538 3.435641 2.741852 2.448834 3.415468 21 H 4.740236 5.671146 5.671132 4.740272 4.476926 22 O 3.824062 4.350329 3.918116 2.890143 3.040480 23 O 2.890144 3.918126 4.350303 3.824110 3.533978 6 7 8 9 10 6 C 0.000000 7 H 2.144938 0.000000 8 H 2.990080 2.593630 0.000000 9 H 3.484471 4.218527 2.271013 0.000000 10 H 3.386676 4.874004 4.218458 2.593566 0.000000 11 H 2.168038 4.278066 4.516051 3.837317 2.476320 12 H 1.087032 2.476324 3.837279 4.516166 4.278062 13 H 3.395797 2.498582 1.750836 2.894332 4.200418 14 H 3.850663 4.200343 2.894375 1.750836 2.498616 15 C 3.399134 4.120440 5.655937 5.655961 4.120564 16 C 2.787203 2.627402 3.848539 4.238101 3.696632 17 C 3.118246 3.696610 4.238145 3.848502 2.627426 18 H 3.079325 4.192668 5.756449 5.756519 4.192841 19 H 3.415482 2.527878 3.721346 4.485179 4.454723 20 H 3.944072 4.454753 4.485295 3.721310 2.527871 21 H 4.476884 5.014942 6.670228 6.670236 5.015052 22 O 3.533881 4.500740 5.376773 4.866418 3.006293 23 O 3.040516 3.006213 4.866430 5.376787 4.500836 11 12 13 14 15 11 H 0.000000 12 H 2.496850 0.000000 13 H 4.933000 4.300492 0.000000 14 H 4.300498 4.932970 2.338980 0.000000 15 C 3.536483 3.536376 4.962761 4.962689 0.000000 16 C 3.890321 3.416212 2.788680 3.319758 2.270678 17 C 3.416210 3.890264 3.319927 2.788592 2.270684 18 H 2.959897 2.959736 5.386464 5.386435 1.096827 19 H 4.823997 4.047024 2.333821 3.449991 3.223045 20 H 4.046995 4.823961 3.450247 2.333785 3.223041 21 H 4.528304 4.528207 5.830504 5.830415 1.098378 22 O 3.232358 4.024316 4.640223 4.018304 1.430053 23 O 4.024468 3.232376 4.018343 4.640091 1.430053 16 17 18 19 20 16 C 0.000000 17 C 1.387300 0.000000 18 H 2.950996 2.951009 0.000000 19 H 1.077926 2.234171 3.938429 0.000000 20 H 2.234173 1.077927 3.938443 2.760470 0.000000 21 H 3.049274 3.049274 1.821324 3.846484 3.846461 22 O 2.267115 1.395127 2.073434 3.267324 2.078708 23 O 1.395127 2.267122 2.073435 2.078707 3.267318 21 22 23 21 H 0.000000 22 O 2.068939 0.000000 23 O 2.068936 2.301913 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.042278 -1.362059 0.294507 2 6 0 2.082233 -0.776262 -0.635378 3 6 0 2.082220 0.776175 -0.635472 4 6 0 1.042319 1.362068 0.294412 5 6 0 0.700292 0.704683 1.465543 6 6 0 0.700248 -0.704591 1.465579 7 1 0 0.888236 -2.436993 0.214898 8 1 0 3.070492 -1.135520 -0.305529 9 1 0 3.070495 1.135493 -0.305738 10 1 0 0.888361 2.437011 0.214771 11 1 0 0.246969 1.248508 2.290400 12 1 0 0.246869 -1.248342 2.290456 13 1 0 1.955704 -1.169598 -1.655164 14 1 0 1.955614 1.169382 -1.655300 15 6 0 -2.431617 -0.000007 0.347951 16 6 0 -0.698723 -0.693645 -0.945077 17 6 0 -0.698723 0.693654 -0.945075 18 1 0 -2.297248 -0.000026 1.436517 19 1 0 -0.368005 -1.380228 -1.707411 20 1 0 -0.368041 1.380242 -1.707422 21 1 0 -3.492093 0.000005 0.061902 22 8 0 -1.795023 1.150954 -0.213375 23 8 0 -1.795042 -1.150959 -0.213415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376480 1.0404420 0.9659695 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9158922209 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\gunny_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000004 -0.013855 0.000000 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121357 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004614182 0.000728189 -0.006805728 2 6 0.004721548 -0.002880790 0.000219183 3 6 0.004722387 0.002880545 0.000218229 4 6 -0.004614590 -0.000732391 -0.006796515 5 6 0.002930182 -0.004699491 0.004927919 6 6 0.002927848 0.004702994 0.004935795 7 1 0.000905823 -0.000172069 0.001928081 8 1 -0.001479772 0.000606720 -0.001111876 9 1 -0.001479616 -0.000607426 -0.001112087 10 1 0.000904234 0.000172313 0.001926660 11 1 -0.000908133 0.000056861 -0.000292931 12 1 -0.000907287 -0.000056639 -0.000293076 13 1 -0.000432182 -0.000035516 0.001383301 14 1 -0.000432318 0.000036263 0.001383474 15 6 0.005964178 -0.000000086 -0.006586025 16 6 -0.000437385 -0.006636375 0.006953672 17 6 -0.000437382 0.006636675 0.006955313 18 1 -0.002964529 0.000000128 -0.000670950 19 1 -0.000161314 0.002435866 -0.004637611 20 1 -0.000160844 -0.002436251 -0.004637310 21 1 -0.000467003 -0.000000071 0.002491116 22 8 -0.001790454 -0.004430522 -0.000189711 23 8 -0.001789208 0.004431073 -0.000188923 ------------------------------------------------------------------- Cartesian Forces: Max 0.006955313 RMS 0.003209331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003890141 RMS 0.001174768 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00021 0.00190 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02371 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05489 0.07204 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09237 0.09514 Eigenvalues --- 0.09551 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23559 0.25518 0.25894 0.26144 0.28658 Eigenvalues --- 0.29814 0.29992 0.30415 0.31514 0.31910 Eigenvalues --- 0.32139 0.32741 0.33971 0.35271 0.35274 Eigenvalues --- 0.35973 0.36065 0.37513 0.38794 0.39130 Eigenvalues --- 0.41541 0.41746 0.43864 Eigenvectors required to have negative eigenvalues: R13 R4 D75 D73 D82 1 -0.55903 -0.55901 0.17961 -0.17959 -0.14575 D79 R21 D10 D43 D11 1 0.14574 0.12718 0.11962 -0.11962 0.11606 RFO step: Lambda0=5.904495994D-04 Lambda=-2.36984462D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03505348 RMS(Int)= 0.00048803 Iteration 2 RMS(Cart)= 0.00053728 RMS(Int)= 0.00009789 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85927 0.00122 0.00000 0.00297 0.00297 2.86224 R2 2.61893 0.00389 0.00000 -0.00449 -0.00454 2.61439 R3 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R4 4.23165 0.00085 0.00000 0.11058 0.11061 4.34226 R5 2.93368 0.00109 0.00000 0.01024 0.01022 2.94390 R6 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07629 R7 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R8 2.85927 0.00122 0.00000 0.00297 0.00297 2.86223 R9 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07629 R10 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R11 2.61895 0.00388 0.00000 -0.00451 -0.00456 2.61439 R12 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R13 4.23161 0.00085 0.00000 0.11067 0.11071 4.34231 R14 2.66314 -0.00349 0.00000 0.00358 0.00348 2.66662 R15 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R16 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R17 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R18 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07829 R19 2.70241 -0.00359 0.00000 -0.01189 -0.01184 2.69056 R20 2.70241 -0.00359 0.00000 -0.01189 -0.01185 2.69056 R21 2.62162 0.00190 0.00000 -0.00996 -0.00990 2.61172 R22 2.03698 0.00163 0.00000 0.00460 0.00460 2.04158 R23 2.63641 -0.00146 0.00000 -0.01138 -0.01140 2.62501 R24 2.03699 0.00163 0.00000 0.00460 0.00460 2.04158 R25 2.63641 -0.00146 0.00000 -0.01139 -0.01140 2.62501 A1 2.10049 -0.00011 0.00000 0.00310 0.00316 2.10365 A2 2.02031 -0.00020 0.00000 0.00407 0.00410 2.02441 A3 1.64949 0.00032 0.00000 -0.00910 -0.00918 1.64030 A4 2.08888 -0.00032 0.00000 -0.00970 -0.00980 2.07908 A5 1.70548 0.00112 0.00000 0.00243 0.00246 1.70794 A6 1.71552 0.00007 0.00000 0.01325 0.01334 1.72886 A7 1.96838 -0.00044 0.00000 0.00027 0.00018 1.96856 A8 1.88199 0.00060 0.00000 0.00300 0.00303 1.88502 A9 1.93067 -0.00058 0.00000 -0.00579 -0.00577 1.92491 A10 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A11 1.93630 0.00054 0.00000 0.00177 0.00177 1.93807 A12 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A13 1.96838 -0.00044 0.00000 0.00027 0.00018 1.96856 A14 1.90288 0.00005 0.00000 0.00062 0.00065 1.90354 A15 1.93630 0.00054 0.00000 0.00177 0.00178 1.93807 A16 1.88199 0.00060 0.00000 0.00301 0.00303 1.88502 A17 1.93067 -0.00058 0.00000 -0.00580 -0.00577 1.92490 A18 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A19 2.10050 -0.00011 0.00000 0.00311 0.00317 2.10367 A20 2.02030 -0.00020 0.00000 0.00407 0.00411 2.02440 A21 1.64948 0.00032 0.00000 -0.00912 -0.00920 1.64028 A22 2.08887 -0.00032 0.00000 -0.00969 -0.00979 2.07908 A23 1.70548 0.00112 0.00000 0.00242 0.00244 1.70792 A24 1.71557 0.00007 0.00000 0.01322 0.01331 1.72887 A25 2.06505 -0.00011 0.00000 0.00318 0.00312 2.06816 A26 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A27 2.09469 0.00005 0.00000 -0.00333 -0.00351 2.09117 A28 2.06505 -0.00011 0.00000 0.00317 0.00311 2.06816 A29 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A30 2.09468 0.00005 0.00000 -0.00332 -0.00351 2.09117 A31 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 A32 1.91245 0.00062 0.00000 0.00442 0.00446 1.91691 A33 1.91245 0.00062 0.00000 0.00443 0.00447 1.91692 A34 1.90452 0.00032 0.00000 0.00997 0.00991 1.91443 A35 1.90451 0.00032 0.00000 0.00997 0.00991 1.91443 A36 1.87079 0.00096 0.00000 0.00814 0.00775 1.87855 A37 1.87391 -0.00034 0.00000 -0.00521 -0.00514 1.86877 A38 1.53362 0.00095 0.00000 0.01030 0.00994 1.54356 A39 1.79549 0.00236 0.00000 0.01205 0.01205 1.80753 A40 2.26133 -0.00151 0.00000 -0.03792 -0.03788 2.22345 A41 1.90476 -0.00104 0.00000 0.00227 0.00214 1.90691 A42 1.98581 0.00117 0.00000 0.02801 0.02795 2.01376 A43 1.87391 -0.00034 0.00000 -0.00523 -0.00515 1.86876 A44 1.53361 0.00095 0.00000 0.01027 0.00991 1.54353 A45 1.79550 0.00236 0.00000 0.01205 0.01205 1.80755 A46 2.26133 -0.00151 0.00000 -0.03791 -0.03787 2.22346 A47 1.90475 -0.00104 0.00000 0.00228 0.00215 1.90691 A48 1.98581 0.00117 0.00000 0.02802 0.02795 2.01377 A49 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A50 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 D1 -0.56968 -0.00117 0.00000 0.01222 0.01220 -0.55748 D2 1.53225 -0.00098 0.00000 0.01519 0.01519 1.54743 D3 -2.74966 -0.00111 0.00000 0.01417 0.01417 -2.73549 D4 2.97556 0.00053 0.00000 0.02112 0.02111 2.99667 D5 -1.20570 0.00072 0.00000 0.02409 0.02410 -1.18160 D6 0.79558 0.00059 0.00000 0.02307 0.02309 0.81867 D7 1.20477 0.00033 0.00000 0.01012 0.01007 1.21484 D8 -2.97649 0.00052 0.00000 0.01309 0.01305 -2.96343 D9 -0.97521 0.00039 0.00000 0.01207 0.01204 -0.96317 D10 0.60025 0.00134 0.00000 -0.01195 -0.01194 0.58831 D11 -2.76071 0.00062 0.00000 -0.04239 -0.04240 -2.80311 D12 -2.96073 -0.00040 0.00000 -0.01790 -0.01783 -2.97855 D13 -0.03850 -0.00112 0.00000 -0.04834 -0.04829 -0.08679 D14 -1.14266 0.00029 0.00000 -0.00343 -0.00335 -1.14600 D15 1.77957 -0.00043 0.00000 -0.03387 -0.03381 1.74576 D16 -1.12456 -0.00043 0.00000 -0.00444 -0.00446 -1.12902 D17 1.16201 -0.00176 0.00000 -0.04229 -0.04233 1.11968 D18 -3.13298 -0.00020 0.00000 -0.01037 -0.01024 3.13997 D19 0.99561 -0.00027 0.00000 -0.00273 -0.00269 0.99292 D20 -3.00100 -0.00161 0.00000 -0.04057 -0.04057 -3.04157 D21 -1.01280 -0.00004 0.00000 -0.00865 -0.00848 -1.02128 D22 3.11886 -0.00031 0.00000 -0.00891 -0.00889 3.10997 D23 -0.87776 -0.00164 0.00000 -0.04675 -0.04676 -0.92452 D24 1.11044 -0.00007 0.00000 -0.01483 -0.01467 1.09577 D25 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D26 2.08998 0.00050 0.00000 0.00437 0.00438 2.09436 D27 -2.17684 0.00067 0.00000 0.00609 0.00611 -2.17073 D28 -2.08984 -0.00050 0.00000 -0.00437 -0.00438 -2.09422 D29 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D30 2.01643 0.00017 0.00000 0.00172 0.00173 2.01816 D31 2.17698 -0.00067 0.00000 -0.00609 -0.00611 2.17087 D32 -2.01629 -0.00017 0.00000 -0.00172 -0.00173 -2.01802 D33 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D34 0.56959 0.00117 0.00000 -0.01223 -0.01220 0.55738 D35 -2.97570 -0.00053 0.00000 -0.02105 -0.02104 -2.99675 D36 -1.20486 -0.00033 0.00000 -0.01009 -0.01004 -1.21491 D37 -1.53235 0.00098 0.00000 -0.01520 -0.01519 -1.54754 D38 1.20555 -0.00072 0.00000 -0.02402 -0.02403 1.18152 D39 2.97639 -0.00052 0.00000 -0.01307 -0.01303 2.96336 D40 2.74957 0.00111 0.00000 -0.01418 -0.01418 2.73539 D41 -0.79572 -0.00059 0.00000 -0.02300 -0.02302 -0.81874 D42 0.97512 -0.00039 0.00000 -0.01205 -0.01202 0.96310 D43 -0.60027 -0.00134 0.00000 0.01199 0.01198 -0.58829 D44 2.76071 -0.00062 0.00000 0.04242 0.04243 2.80313 D45 2.96075 0.00040 0.00000 0.01786 0.01780 2.97855 D46 0.03854 0.00112 0.00000 0.04829 0.04824 0.08678 D47 1.14263 -0.00029 0.00000 0.00344 0.00336 1.14599 D48 -1.77958 0.00043 0.00000 0.03386 0.03380 -1.74578 D49 1.12449 0.00043 0.00000 0.00446 0.00447 1.12896 D50 -1.16209 0.00176 0.00000 0.04231 0.04235 -1.11973 D51 3.13290 0.00020 0.00000 0.01039 0.01026 -3.14002 D52 -0.99569 0.00027 0.00000 0.00274 0.00271 -0.99299 D53 3.00092 0.00161 0.00000 0.04059 0.04059 3.04151 D54 1.01272 0.00004 0.00000 0.00867 0.00850 1.02122 D55 -3.11894 0.00030 0.00000 0.00892 0.00890 -3.11003 D56 0.87768 0.00164 0.00000 0.04677 0.04678 0.92446 D57 -1.11052 0.00007 0.00000 0.01485 0.01469 -1.09583 D58 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D59 -2.92317 0.00073 0.00000 0.03059 0.03065 -2.89252 D60 2.92324 -0.00073 0.00000 -0.03063 -0.03069 2.89255 D61 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D62 1.94149 0.00147 0.00000 0.06285 0.06283 2.00432 D63 -2.19274 -0.00124 0.00000 0.02875 0.02871 -2.16403 D64 -0.13250 -0.00015 0.00000 0.05044 0.05044 -0.08206 D65 -1.94147 -0.00147 0.00000 -0.06285 -0.06283 -2.00430 D66 2.19276 0.00124 0.00000 -0.02875 -0.02871 2.16405 D67 0.13252 0.00015 0.00000 -0.05045 -0.05044 0.08207 D68 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D69 1.78026 0.00026 0.00000 -0.00929 -0.00923 1.77102 D70 -1.93433 -0.00208 0.00000 -0.01245 -0.01242 -1.94675 D71 -1.78016 -0.00026 0.00000 0.00922 0.00917 -1.77099 D72 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D73 2.56864 -0.00234 0.00000 -0.00323 -0.00324 2.56540 D74 1.93441 0.00208 0.00000 0.01244 0.01240 1.94681 D75 -2.56857 0.00234 0.00000 0.00316 0.00318 -2.56539 D76 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 D77 1.90290 0.00032 0.00000 0.03272 0.03269 1.93559 D78 -0.08312 -0.00001 0.00000 0.03192 0.03181 -0.05131 D79 -2.75042 0.00275 0.00000 0.05690 0.05717 -2.69325 D80 -1.90296 -0.00032 0.00000 -0.03270 -0.03267 -1.93563 D81 0.08307 0.00001 0.00000 -0.03191 -0.03180 0.05127 D82 2.75036 -0.00275 0.00000 -0.05685 -0.05711 2.69325 Item Value Threshold Converged? Maximum Force 0.003890 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217489 0.001800 NO RMS Displacement 0.035028 0.001200 NO Predicted change in Energy=-9.747273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426595 -0.568043 0.057194 2 6 0 -0.381767 0.018624 -0.869229 3 6 0 -0.381767 1.576471 -0.869297 4 6 0 -1.426534 2.163219 0.057144 5 6 0 -1.786198 1.503175 1.218602 6 6 0 -1.786237 0.092059 1.218628 7 1 0 -1.568809 -1.645697 -0.005562 8 1 0 0.603352 -0.340246 -0.540664 9 1 0 0.603375 1.935370 -0.540834 10 1 0 -1.568697 3.240878 -0.005647 11 1 0 -2.278818 2.043894 2.023282 12 1 0 -2.278896 -0.448604 2.023322 13 1 0 -0.509957 -0.375786 -1.886205 14 1 0 -0.510027 1.970795 -1.886298 15 6 0 -4.978750 0.797577 -0.049019 16 6 0 -3.193640 0.106554 -1.247594 17 6 0 -3.193648 1.488616 -1.247596 18 1 0 -4.945994 0.797569 1.047700 19 1 0 -2.831307 -0.549541 -2.025688 20 1 0 -2.831318 2.144722 -2.025681 21 1 0 -6.022193 0.797582 -0.396504 22 8 0 -4.305544 1.946759 -0.552346 23 8 0 -4.305552 -0.351598 -0.552368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514630 0.000000 3 C 2.559100 1.557847 0.000000 4 C 2.731262 2.559100 1.514629 0.000000 5 C 2.401693 2.921533 2.517363 1.383475 0.000000 6 C 1.383477 2.517355 2.921548 2.401694 1.411116 7 H 1.088807 2.219224 3.540830 3.812088 3.385444 8 H 2.128382 1.098728 2.179969 3.277979 3.493303 9 H 3.278032 2.179969 1.098728 2.128385 2.998744 10 H 3.812089 3.540833 2.219221 1.088807 2.136750 11 H 3.378462 4.008384 3.490602 2.146236 1.087457 12 H 2.146240 3.490595 4.008400 3.378461 2.167895 13 H 2.157310 1.098286 2.204959 3.326148 3.846961 14 H 3.326102 2.204960 1.098286 2.157308 3.389349 15 C 3.807099 4.734107 4.734108 3.807163 3.506726 16 C 2.297826 2.838577 3.195370 3.009132 3.164422 17 C 3.009120 3.195421 2.838574 2.297853 2.839589 18 H 3.902841 5.011341 5.011360 3.902922 3.242129 19 H 2.512360 2.767752 3.443459 3.697383 3.978858 20 H 3.697393 3.443541 2.767748 2.512353 3.468319 21 H 4.815631 5.713550 5.713546 4.815688 4.588038 22 O 3.870932 4.383394 3.953934 2.950768 3.111290 23 O 2.950730 3.953928 4.383375 3.870988 3.594949 6 7 8 9 10 6 C 0.000000 7 H 2.136753 0.000000 8 H 2.998688 2.590139 0.000000 9 H 3.493386 4.222433 2.275616 0.000000 10 H 3.385444 4.886575 4.222379 2.590111 0.000000 11 H 2.167894 4.270059 4.534849 3.859211 2.460405 12 H 1.087457 2.460412 3.859161 4.534944 4.270055 13 H 3.389359 2.504129 1.746768 2.896718 4.211613 14 H 3.846937 4.211556 2.896766 1.746766 2.504145 15 C 3.506683 4.195137 5.718061 5.718093 4.195243 16 C 2.839586 2.693159 3.887998 4.273336 3.742574 17 C 3.164402 3.742549 4.273371 3.887993 2.693200 18 H 3.242071 4.299336 5.883262 5.883327 4.299469 19 H 3.468344 2.622283 3.747796 4.491838 4.476832 20 H 3.978840 4.476840 4.491915 3.747761 2.622272 21 H 4.588000 5.094613 6.724083 6.724103 5.094712 22 O 3.594881 4.549113 5.415513 4.908946 3.076354 23 O 3.111303 3.076272 4.908931 5.415526 4.549193 11 12 13 14 15 11 H 0.000000 12 H 2.492498 0.000000 13 H 4.926237 4.291719 0.000000 14 H 4.291711 4.926207 2.346581 0.000000 15 C 3.624552 3.624469 4.972136 4.972074 0.000000 16 C 3.910092 3.441490 2.800470 3.329431 2.258475 17 C 3.441496 3.910051 3.329567 2.800403 2.258476 18 H 3.101438 3.101322 5.446373 5.446339 1.097208 19 H 4.839970 4.087766 2.332018 3.429265 3.214570 20 H 4.087729 4.839932 3.429450 2.331967 3.214570 21 H 4.628339 4.628263 5.829301 5.829227 1.099782 22 O 3.278858 4.059449 4.645414 4.023177 1.423785 23 O 4.059557 3.278860 4.023213 4.645308 1.423783 16 17 18 19 20 16 C 0.000000 17 C 1.382062 0.000000 18 H 2.969280 2.969284 0.000000 19 H 1.080359 2.211516 3.966399 0.000000 20 H 2.211521 1.080359 3.966403 2.694263 0.000000 21 H 3.033577 3.033571 1.801092 3.827628 3.827622 22 O 2.259658 1.389093 2.071463 3.252019 2.093622 23 O 1.389097 2.259659 2.071465 2.093622 3.252020 21 22 23 21 H 0.000000 22 O 2.071661 0.000000 23 O 2.071658 2.298357 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079729 -1.365625 0.295590 2 6 0 2.082518 -0.778968 -0.676188 3 6 0 2.082517 0.778879 -0.676269 4 6 0 1.079793 1.365637 0.295512 5 6 0 0.771901 0.705605 1.471761 6 6 0 0.771860 -0.705511 1.471802 7 1 0 0.934874 -2.443279 0.239202 8 1 0 3.081217 -1.137838 -0.391555 9 1 0 3.081237 1.137778 -0.391747 10 1 0 0.934991 2.443296 0.239067 11 1 0 0.315390 1.246333 2.297457 12 1 0 0.315309 -1.246165 2.297523 13 1 0 1.909428 -1.173387 -1.686487 14 1 0 1.909359 1.173194 -1.686598 15 6 0 -2.473644 0.000002 0.346732 16 6 0 -0.743349 -0.691035 -0.929693 17 6 0 -0.743355 0.691027 -0.929708 18 1 0 -2.392365 0.000005 1.440926 19 1 0 -0.415820 -1.347138 -1.723059 20 1 0 -0.415826 1.347125 -1.723077 21 1 0 -3.531448 0.000007 0.045783 22 8 0 -1.823379 1.149178 -0.185916 23 8 0 -1.823392 -1.149178 -0.185917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282094 1.0116596 0.9431945 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1570217083 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\gunny_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000001 -0.008543 0.000001 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149312 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535768 0.000003525 -0.000933355 2 6 0.000501126 -0.000109379 0.000202402 3 6 0.000501553 0.000109504 0.000202418 4 6 -0.000535392 -0.000003276 -0.000933996 5 6 0.000393351 -0.000458969 0.000594468 6 6 0.000393628 0.000458586 0.000593596 7 1 0.000220222 -0.000046310 0.000260976 8 1 0.000050049 -0.000021885 -0.000075012 9 1 0.000050036 0.000021774 -0.000075035 10 1 0.000220036 0.000046285 0.000260836 11 1 0.000031231 -0.000000600 0.000052770 12 1 0.000031342 0.000000531 0.000052870 13 1 -0.000090583 0.000019524 0.000022674 14 1 -0.000090552 -0.000019416 0.000022715 15 6 -0.000492082 0.000000026 0.000082345 16 6 0.000666201 -0.001224944 0.000488700 17 6 0.000666915 0.001225032 0.000489102 18 1 -0.000191582 -0.000000032 -0.000208464 19 1 -0.000239639 0.000254838 -0.000524017 20 1 -0.000239745 -0.000254954 -0.000524267 21 1 -0.000063351 0.000000044 -0.000240721 22 8 -0.000623790 -0.000157351 0.000094448 23 8 -0.000623207 0.000157448 0.000094549 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225032 RMS 0.000400010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850539 RMS 0.000235531 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02528 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05463 0.07200 0.07241 0.07504 Eigenvalues --- 0.07567 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09513 0.10062 0.10656 0.10971 0.11803 Eigenvalues --- 0.11867 0.12689 0.14570 0.18643 0.19024 Eigenvalues --- 0.23548 0.25512 0.25892 0.26125 0.28657 Eigenvalues --- 0.29807 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32087 0.32739 0.33969 0.35271 0.35273 Eigenvalues --- 0.35973 0.36063 0.37504 0.38794 0.39115 Eigenvalues --- 0.41536 0.41741 0.43849 Eigenvectors required to have negative eigenvalues: R4 R13 D73 D75 D79 1 -0.56207 -0.56207 -0.17462 0.17462 0.15434 D82 R21 D10 D43 D34 1 -0.15434 0.12449 0.11764 -0.11763 0.11194 RFO step: Lambda0=7.308516628D-06 Lambda=-1.89314677D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396163 RMS(Int)= 0.00047495 Iteration 2 RMS(Cart)= 0.00056930 RMS(Int)= 0.00011884 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86224 0.00019 0.00000 0.00063 0.00066 2.86289 R2 2.61439 0.00051 0.00000 -0.00037 -0.00039 2.61400 R3 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R4 4.34226 0.00051 0.00000 0.02144 0.02143 4.36369 R5 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R6 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R7 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R8 2.86223 0.00019 0.00000 0.00064 0.00067 2.86290 R9 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R10 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R11 2.61439 0.00051 0.00000 -0.00036 -0.00038 2.61401 R12 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R13 4.34231 0.00051 0.00000 0.02120 0.02120 4.36351 R14 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R15 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R16 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R17 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R18 2.07829 0.00014 0.00000 0.00205 0.00205 2.08034 R19 2.69056 0.00007 0.00000 -0.00003 -0.00005 2.69052 R20 2.69056 0.00007 0.00000 -0.00001 -0.00003 2.69053 R21 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R22 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R23 2.62501 0.00072 0.00000 0.00073 0.00074 2.62575 R24 2.04158 0.00014 0.00000 0.00088 0.00088 2.04247 R25 2.62501 0.00072 0.00000 0.00076 0.00077 2.62578 A1 2.10365 -0.00013 0.00000 0.00025 0.00024 2.10389 A2 2.02441 0.00000 0.00000 -0.00024 -0.00020 2.02420 A3 1.64030 -0.00002 0.00000 -0.00104 -0.00108 1.63922 A4 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A5 1.70794 0.00034 0.00000 -0.00028 -0.00025 1.70769 A6 1.72886 -0.00001 0.00000 0.00569 0.00570 1.73456 A7 1.96856 0.00000 0.00000 0.00043 0.00041 1.96898 A8 1.88502 0.00007 0.00000 0.00083 0.00083 1.88585 A9 1.92491 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A10 1.90354 -0.00002 0.00000 0.00127 0.00126 1.90480 A11 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93703 A12 1.83823 0.00000 0.00000 -0.00004 -0.00004 1.83819 A13 1.96856 0.00000 0.00000 0.00043 0.00041 1.96898 A14 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90481 A15 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A16 1.88502 0.00007 0.00000 0.00081 0.00082 1.88584 A17 1.92490 -0.00007 0.00000 -0.00136 -0.00135 1.92355 A18 1.83823 0.00000 0.00000 -0.00003 -0.00003 1.83820 A19 2.10367 -0.00013 0.00000 0.00021 0.00020 2.10387 A20 2.02440 0.00000 0.00000 -0.00024 -0.00021 2.02420 A21 1.64028 -0.00002 0.00000 -0.00098 -0.00102 1.63926 A22 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07728 A23 1.70792 0.00034 0.00000 -0.00022 -0.00019 1.70774 A24 1.72887 -0.00001 0.00000 0.00568 0.00569 1.73456 A25 2.06816 0.00000 0.00000 0.00064 0.00066 2.06883 A26 2.09643 0.00003 0.00000 0.00035 0.00034 2.09677 A27 2.09117 -0.00003 0.00000 -0.00046 -0.00047 2.09070 A28 2.06816 0.00000 0.00000 0.00066 0.00068 2.06884 A29 2.09643 0.00003 0.00000 0.00035 0.00034 2.09677 A30 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A31 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A32 1.91691 0.00009 0.00000 -0.00179 -0.00163 1.91528 A33 1.91692 0.00009 0.00000 -0.00181 -0.00165 1.91527 A34 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A35 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A36 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A37 1.86877 -0.00012 0.00000 -0.00119 -0.00118 1.86760 A38 1.54356 -0.00001 0.00000 0.00359 0.00355 1.54711 A39 1.80753 0.00078 0.00000 0.00153 0.00165 1.80919 A40 2.22345 -0.00006 0.00000 -0.00598 -0.00592 2.21753 A41 1.90691 -0.00029 0.00000 0.00030 0.00009 1.90699 A42 2.01376 0.00004 0.00000 0.00359 0.00370 2.01746 A43 1.86876 -0.00012 0.00000 -0.00113 -0.00112 1.86764 A44 1.54353 -0.00001 0.00000 0.00368 0.00364 1.54717 A45 1.80755 0.00078 0.00000 0.00153 0.00165 1.80920 A46 2.22346 -0.00006 0.00000 -0.00602 -0.00596 2.21750 A47 1.90691 -0.00029 0.00000 0.00028 0.00007 1.90698 A48 2.01377 0.00004 0.00000 0.00357 0.00367 2.01744 A49 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A50 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 D1 -0.55748 -0.00022 0.00000 0.00263 0.00264 -0.55485 D2 1.54743 -0.00020 0.00000 0.00505 0.00505 1.55248 D3 -2.73549 -0.00020 0.00000 0.00475 0.00475 -2.73074 D4 2.99667 0.00011 0.00000 0.00755 0.00756 3.00423 D5 -1.18160 0.00013 0.00000 0.00997 0.00997 -1.17163 D6 0.81867 0.00014 0.00000 0.00967 0.00967 0.82834 D7 1.21484 0.00014 0.00000 0.00171 0.00173 1.21656 D8 -2.96343 0.00016 0.00000 0.00413 0.00414 -2.95929 D9 -0.96317 0.00016 0.00000 0.00383 0.00384 -0.95933 D10 0.58831 0.00023 0.00000 -0.00263 -0.00262 0.58568 D11 -2.80311 0.00020 0.00000 -0.00027 -0.00028 -2.80340 D12 -2.97855 -0.00011 0.00000 -0.00733 -0.00731 -2.98586 D13 -0.08679 -0.00014 0.00000 -0.00497 -0.00496 -0.09175 D14 -1.14600 0.00008 0.00000 -0.00128 -0.00125 -1.14725 D15 1.74576 0.00005 0.00000 0.00107 0.00109 1.74685 D16 -1.12902 -0.00003 0.00000 -0.00013 -0.00016 -1.12918 D17 1.11968 -0.00012 0.00000 -0.00543 -0.00540 1.11428 D18 3.13997 -0.00001 0.00000 -0.00068 -0.00052 3.13944 D19 0.99292 -0.00011 0.00000 -0.00014 -0.00017 0.99275 D20 -3.04157 -0.00020 0.00000 -0.00543 -0.00542 -3.04699 D21 -1.02128 -0.00009 0.00000 -0.00068 -0.00054 -1.02182 D22 3.10997 -0.00003 0.00000 -0.00058 -0.00063 3.10934 D23 -0.92452 -0.00012 0.00000 -0.00587 -0.00587 -0.93039 D24 1.09577 -0.00001 0.00000 -0.00112 -0.00100 1.09478 D25 0.00007 0.00000 0.00000 -0.00013 -0.00013 -0.00006 D26 2.09436 0.00007 0.00000 0.00204 0.00204 2.09640 D27 -2.17073 0.00007 0.00000 0.00216 0.00216 -2.16857 D28 -2.09422 -0.00007 0.00000 -0.00231 -0.00231 -2.09653 D29 0.00007 0.00000 0.00000 -0.00014 -0.00014 -0.00007 D30 2.01816 0.00000 0.00000 -0.00002 -0.00002 2.01814 D31 2.17087 -0.00007 0.00000 -0.00242 -0.00242 2.16845 D32 -2.01802 0.00000 0.00000 -0.00025 -0.00025 -2.01827 D33 0.00007 0.00000 0.00000 -0.00013 -0.00013 -0.00006 D34 0.55738 0.00022 0.00000 -0.00242 -0.00243 0.55495 D35 -2.99675 -0.00011 0.00000 -0.00745 -0.00746 -3.00421 D36 -1.21491 -0.00014 0.00000 -0.00161 -0.00162 -1.21652 D37 -1.54754 0.00020 0.00000 -0.00484 -0.00484 -1.55237 D38 1.18152 -0.00013 0.00000 -0.00987 -0.00987 1.17165 D39 2.96336 -0.00016 0.00000 -0.00402 -0.00403 2.95933 D40 2.73539 0.00020 0.00000 -0.00454 -0.00454 2.73084 D41 -0.81874 -0.00014 0.00000 -0.00957 -0.00958 -0.82832 D42 0.96310 -0.00016 0.00000 -0.00372 -0.00373 0.95937 D43 -0.58829 -0.00023 0.00000 0.00255 0.00255 -0.58574 D44 2.80313 -0.00020 0.00000 0.00021 0.00022 2.80335 D45 2.97855 0.00011 0.00000 0.00737 0.00735 2.98589 D46 0.08678 0.00014 0.00000 0.00502 0.00502 0.09180 D47 1.14599 -0.00008 0.00000 0.00131 0.00127 1.14726 D48 -1.74578 -0.00005 0.00000 -0.00103 -0.00105 -1.74683 D49 1.12896 0.00003 0.00000 0.00022 0.00024 1.12920 D50 -1.11973 0.00012 0.00000 0.00552 0.00549 -1.11425 D51 -3.14002 0.00001 0.00000 0.00076 0.00061 -3.13941 D52 -0.99299 0.00011 0.00000 0.00024 0.00028 -0.99271 D53 3.04151 0.00020 0.00000 0.00554 0.00552 3.04703 D54 1.02122 0.00009 0.00000 0.00078 0.00064 1.02186 D55 -3.11003 0.00003 0.00000 0.00067 0.00072 -3.10931 D56 0.92446 0.00012 0.00000 0.00597 0.00597 0.93043 D57 -1.09583 0.00001 0.00000 0.00122 0.00109 -1.09474 D58 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D59 -2.89252 0.00002 0.00000 -0.00246 -0.00245 -2.89497 D60 2.89255 -0.00002 0.00000 0.00246 0.00244 2.89499 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 2.00432 0.00016 0.00000 0.06484 0.06474 2.06906 D63 -2.16403 0.00022 0.00000 0.06456 0.06466 -2.09937 D64 -0.08206 0.00009 0.00000 0.06712 0.06711 -0.01495 D65 -2.00430 -0.00016 0.00000 -0.06489 -0.06479 -2.06909 D66 2.16405 -0.00022 0.00000 -0.06461 -0.06470 2.09935 D67 0.08207 -0.00009 0.00000 -0.06717 -0.06716 0.01492 D68 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D69 1.77102 -0.00014 0.00000 0.00111 0.00110 1.77212 D70 -1.94675 -0.00071 0.00000 -0.00140 -0.00144 -1.94819 D71 -1.77099 0.00014 0.00000 -0.00108 -0.00107 -1.77206 D72 -0.00001 0.00000 0.00000 0.00009 0.00009 0.00008 D73 2.56540 -0.00058 0.00000 -0.00242 -0.00245 2.56295 D74 1.94681 0.00071 0.00000 0.00127 0.00131 1.94813 D75 -2.56539 0.00058 0.00000 0.00244 0.00247 -2.56292 D76 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D77 1.93559 0.00018 0.00000 0.04153 0.04152 1.97711 D78 -0.05131 0.00006 0.00000 0.04201 0.04201 -0.00929 D79 -2.69325 0.00058 0.00000 0.04741 0.04746 -2.64580 D80 -1.93563 -0.00018 0.00000 -0.04148 -0.04146 -1.97708 D81 0.05127 -0.00006 0.00000 -0.04189 -0.04190 0.00937 D82 2.69325 -0.00058 0.00000 -0.04744 -0.04749 2.64575 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178934 0.001800 NO RMS Displacement 0.023919 0.001200 NO Predicted change in Energy=-9.475533D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412898 -0.568964 0.063198 2 6 0 -0.377671 0.018445 -0.874039 3 6 0 -0.377662 1.576671 -0.874048 4 6 0 -1.412943 2.164107 0.063120 5 6 0 -1.763121 1.503344 1.226828 6 6 0 -1.763107 0.091854 1.226859 7 1 0 -1.550070 -1.647685 0.006578 8 1 0 0.611118 -0.341778 -0.557994 9 1 0 0.611108 1.936890 -0.557940 10 1 0 -1.550107 3.242827 0.006460 11 1 0 -2.247483 2.043603 2.036820 12 1 0 -2.247462 -0.448377 2.036875 13 1 0 -0.518786 -0.374865 -1.889762 14 1 0 -0.518710 1.969967 -1.889785 15 6 0 -5.009793 0.797628 -0.068219 16 6 0 -3.200650 0.106411 -1.232972 17 6 0 -3.200608 1.488723 -1.232994 18 1 0 -5.040682 0.797660 1.028401 19 1 0 -2.844176 -0.544899 -2.018404 20 1 0 -2.844149 2.139959 -2.018497 21 1 0 -6.032255 0.797623 -0.476244 22 8 0 -4.307697 1.947143 -0.529490 23 8 0 -4.307716 -0.351938 -0.529411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514978 0.000000 3 C 2.560058 1.558226 0.000000 4 C 2.733071 2.560062 1.514982 0.000000 5 C 2.402322 2.921992 2.517649 1.383275 0.000000 6 C 1.383269 2.517656 2.921978 2.402319 1.411490 7 H 1.088881 2.219459 3.542107 3.814677 3.385762 8 H 2.129351 1.098795 2.181290 3.280559 3.496724 9 H 3.280506 2.181292 1.098794 2.129348 3.001720 10 H 3.814682 3.542107 2.219459 1.088881 2.135527 11 H 3.378938 4.008810 3.491047 2.146269 1.087462 12 H 2.146261 3.491054 4.008796 3.378935 2.167943 13 H 2.156656 1.098316 2.204559 3.325604 3.845669 14 H 3.325642 2.204557 1.098316 2.156660 3.388152 15 C 3.850000 4.765819 4.765807 3.849916 3.565959 16 C 2.309166 2.847065 3.203085 3.018256 3.173095 17 C 3.018294 3.203051 2.847034 2.309070 2.849089 18 H 3.995008 5.096089 5.096070 3.994926 3.358537 19 H 2.526302 2.776792 3.448812 3.704037 3.986918 20 H 3.704079 3.448785 2.776799 2.526275 3.479373 21 H 4.847372 5.721860 5.721852 4.847292 4.650162 22 O 3.880971 4.391320 3.962467 2.962746 3.123536 23 O 2.962812 3.962474 4.391313 3.880887 3.605747 6 7 8 9 10 6 C 0.000000 7 H 2.135525 0.000000 8 H 3.001780 2.587444 0.000000 9 H 3.496650 4.223571 2.278668 0.000000 10 H 3.385760 4.890512 4.223612 2.587445 0.000000 11 H 2.167944 4.270114 4.538139 3.862086 2.459031 12 H 1.087462 2.459024 3.862148 4.538059 4.270114 13 H 3.388139 2.505938 1.746821 2.897347 4.212715 14 H 3.845687 4.212756 2.897300 1.746824 2.505932 15 C 3.565995 4.237315 5.756108 5.756065 4.237216 16 C 2.849125 2.708829 3.896928 4.282035 3.754676 17 C 3.173095 3.754713 4.282011 3.896888 2.708742 18 H 3.358577 4.382717 5.979783 5.979720 4.382615 19 H 3.479353 2.644126 3.756743 4.497913 4.485706 20 H 3.986944 4.485735 4.497884 3.756763 2.644109 21 H 4.650193 5.128610 6.740870 6.740837 5.128516 22 O 3.605801 4.562309 5.425377 4.918898 3.093597 23 O 3.123535 3.093680 4.918928 5.425346 4.562225 11 12 13 14 15 11 H 0.000000 12 H 2.491980 0.000000 13 H 4.924979 4.290943 0.000000 14 H 4.290956 4.925000 2.344832 0.000000 15 C 3.689716 3.689773 4.986171 4.986212 0.000000 16 C 3.918263 3.450834 2.802747 3.331223 2.259963 17 C 3.450800 3.918276 3.331137 2.802776 2.259969 18 H 3.220441 3.220513 5.507996 5.508025 1.097055 19 H 4.847807 4.100082 2.335144 3.427666 3.208660 20 H 4.100108 4.847840 3.427568 2.335194 3.208652 21 H 4.710887 4.710938 5.811291 5.811340 1.100869 22 O 3.292375 4.070542 4.647354 4.025835 1.423760 23 O 4.070469 3.292380 4.025800 4.647411 1.423767 16 17 18 19 20 16 C 0.000000 17 C 1.382312 0.000000 18 H 2.996223 2.996222 0.000000 19 H 1.080825 2.208966 3.988750 0.000000 20 H 2.208950 1.080827 3.988747 2.684858 0.000000 21 H 3.011379 3.011397 1.801991 3.787410 3.787404 22 O 2.260251 1.389501 2.070170 3.251005 2.096733 23 O 1.389488 2.260254 2.070167 2.096732 3.250993 21 22 23 21 H 0.000000 22 O 2.073242 0.000000 23 O 2.073247 2.299081 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092025 -1.366542 0.293698 2 6 0 2.083273 -0.779067 -0.689897 3 6 0 2.083254 0.779159 -0.689831 4 6 0 1.091927 1.366529 0.293754 5 6 0 0.795374 0.705703 1.472234 6 6 0 0.795415 -0.705787 1.472196 7 1 0 0.952426 -2.445264 0.243362 8 1 0 3.085494 -1.139285 -0.419442 9 1 0 3.085445 1.139383 -0.419278 10 1 0 0.952294 2.445249 0.243482 11 1 0 0.348571 1.245914 2.303566 12 1 0 0.348640 -1.246066 2.303499 13 1 0 1.895838 -1.172332 -1.698118 14 1 0 1.895871 1.172501 -1.698031 15 6 0 -2.507141 -0.000017 0.327062 16 6 0 -0.753174 -0.691142 -0.919283 17 6 0 -0.753159 0.691169 -0.919239 18 1 0 -2.487821 -0.000039 1.423947 19 1 0 -0.432999 -1.342408 -1.720234 20 1 0 -0.433026 1.342450 -1.720198 21 1 0 -3.547202 -0.000024 -0.033751 22 8 0 -1.826907 1.149533 -0.165795 23 8 0 -1.826880 -1.149547 -0.165826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294196 1.0021285 0.9342783 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8477488875 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\gunny_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000027 -0.002196 -0.000009 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276961 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052458 -0.000023775 0.000089410 2 6 -0.000068388 0.000080045 -0.000035991 3 6 -0.000070152 -0.000079677 -0.000036136 4 6 0.000054431 0.000022767 0.000091572 5 6 0.000114013 0.000067020 -0.000099765 6 6 0.000114267 -0.000066344 -0.000097954 7 1 -0.000002216 0.000012670 -0.000034301 8 1 -0.000041987 0.000015311 0.000016406 9 1 -0.000041823 -0.000015335 0.000016487 10 1 -0.000002929 -0.000012829 -0.000034758 11 1 -0.000005810 0.000015929 -0.000026779 12 1 -0.000005456 -0.000015994 -0.000026666 13 1 0.000024741 0.000015287 0.000009736 14 1 0.000024763 -0.000015241 0.000009630 15 6 -0.000012644 -0.000000866 0.000305981 16 6 -0.000090109 0.000198364 -0.000086441 17 6 -0.000094958 -0.000198208 -0.000089394 18 1 -0.000162806 0.000000020 -0.000376448 19 1 0.000048145 -0.000072300 0.000104435 20 1 0.000048782 0.000072489 0.000105255 21 1 0.000007717 -0.000000046 -0.000180883 22 8 0.000056779 -0.000158187 0.000188338 23 8 0.000053182 0.000158901 0.000188268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376448 RMS 0.000099577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371317 RMS 0.000069742 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02300 Eigenvalues --- 0.02370 0.02528 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10656 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19001 Eigenvalues --- 0.23518 0.25511 0.25892 0.26095 0.28657 Eigenvalues --- 0.29781 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32076 0.32721 0.33950 0.35271 0.35273 Eigenvalues --- 0.35973 0.36063 0.37482 0.38794 0.39112 Eigenvalues --- 0.41534 0.41726 0.43839 Eigenvectors required to have negative eigenvalues: R13 R4 D73 D75 D82 1 -0.56183 -0.56182 -0.17439 0.17439 -0.15275 D79 R21 D10 D43 D34 1 0.15274 0.12458 0.11762 -0.11761 0.11189 RFO step: Lambda0=2.238047762D-07 Lambda=-1.56543048D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03944518 RMS(Int)= 0.00176167 Iteration 2 RMS(Cart)= 0.00212429 RMS(Int)= 0.00049931 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00049931 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86289 -0.00005 0.00000 -0.00010 0.00001 2.86291 R2 2.61400 -0.00015 0.00000 0.00005 -0.00003 2.61397 R3 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05777 R4 4.36369 0.00002 0.00000 -0.00398 -0.00402 4.35967 R5 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R6 2.07642 -0.00004 0.00000 -0.00018 -0.00018 2.07624 R7 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07559 R8 2.86290 -0.00005 0.00000 -0.00018 -0.00006 2.86284 R9 2.07642 -0.00004 0.00000 -0.00017 -0.00017 2.07625 R10 2.07552 -0.00002 0.00000 0.00009 0.00009 2.07560 R11 2.61401 -0.00015 0.00000 -0.00006 -0.00014 2.61387 R12 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R13 4.36351 0.00002 0.00000 -0.00210 -0.00213 4.36138 R14 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66696 R15 2.05500 -0.00001 0.00000 -0.00034 -0.00034 2.05467 R16 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05466 R17 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R18 2.08034 0.00006 0.00000 0.00402 0.00402 2.08436 R19 2.69052 -0.00011 0.00000 -0.00265 -0.00274 2.68778 R20 2.69053 -0.00012 0.00000 -0.00278 -0.00287 2.68766 R21 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R22 2.04246 -0.00002 0.00000 0.00057 0.00057 2.04304 R23 2.62575 0.00005 0.00000 0.00015 0.00019 2.62594 R24 2.04247 -0.00002 0.00000 0.00053 0.00053 2.04300 R25 2.62578 0.00005 0.00000 -0.00009 -0.00006 2.62572 A1 2.10389 -0.00002 0.00000 0.00057 0.00053 2.10442 A2 2.02420 0.00000 0.00000 -0.00094 -0.00080 2.02341 A3 1.63922 -0.00007 0.00000 0.00238 0.00221 1.64144 A4 2.07729 0.00002 0.00000 -0.00012 -0.00022 2.07707 A5 1.70769 0.00006 0.00000 -0.00275 -0.00262 1.70507 A6 1.73456 0.00000 0.00000 0.00168 0.00171 1.73627 A7 1.96898 0.00001 0.00000 0.00001 -0.00004 1.96894 A8 1.88585 -0.00003 0.00000 -0.00001 0.00001 1.88585 A9 1.92355 0.00002 0.00000 -0.00020 -0.00018 1.92336 A10 1.90480 0.00000 0.00000 0.00033 0.00031 1.90512 A11 1.93703 -0.00001 0.00000 -0.00007 -0.00003 1.93699 A12 1.83819 0.00001 0.00000 -0.00005 -0.00006 1.83813 A13 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96894 A14 1.90481 0.00000 0.00000 0.00029 0.00028 1.90509 A15 1.93702 -0.00001 0.00000 -0.00004 0.00000 1.93702 A16 1.88584 -0.00003 0.00000 0.00008 0.00009 1.88593 A17 1.92355 0.00002 0.00000 -0.00021 -0.00020 1.92335 A18 1.83820 0.00001 0.00000 -0.00012 -0.00013 1.83807 A19 2.10387 -0.00002 0.00000 0.00081 0.00077 2.10464 A20 2.02420 0.00000 0.00000 -0.00089 -0.00074 2.02346 A21 1.63926 -0.00007 0.00000 0.00197 0.00180 1.64106 A22 2.07728 0.00002 0.00000 -0.00006 -0.00016 2.07712 A23 1.70774 0.00006 0.00000 -0.00319 -0.00306 1.70467 A24 1.73456 0.00000 0.00000 0.00169 0.00172 1.73628 A25 2.06883 0.00000 0.00000 -0.00010 -0.00002 2.06881 A26 2.09677 -0.00003 0.00000 0.00037 0.00032 2.09710 A27 2.09070 0.00002 0.00000 0.00046 0.00040 2.09110 A28 2.06884 0.00000 0.00000 -0.00022 -0.00014 2.06870 A29 2.09677 -0.00003 0.00000 0.00042 0.00038 2.09715 A30 2.09070 0.00002 0.00000 0.00049 0.00043 2.09113 A31 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92163 A32 1.91528 0.00006 0.00000 -0.00206 -0.00135 1.91394 A33 1.91527 0.00006 0.00000 -0.00192 -0.00122 1.91405 A34 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A35 1.91551 -0.00001 0.00000 0.00208 0.00271 1.91822 A36 1.87945 -0.00010 0.00000 0.00053 -0.00218 1.87727 A37 1.86760 0.00000 0.00000 0.00034 0.00036 1.86796 A38 1.54711 -0.00014 0.00000 -0.00068 -0.00079 1.54632 A39 1.80919 0.00017 0.00000 -0.00679 -0.00625 1.80293 A40 2.21753 0.00009 0.00000 0.00068 0.00092 2.21845 A41 1.90699 -0.00006 0.00000 -0.00080 -0.00169 1.90530 A42 2.01746 -0.00004 0.00000 0.00397 0.00444 2.02190 A43 1.86764 0.00000 0.00000 -0.00014 -0.00012 1.86752 A44 1.54717 -0.00014 0.00000 -0.00132 -0.00143 1.54574 A45 1.80920 0.00017 0.00000 -0.00684 -0.00631 1.80289 A46 2.21750 0.00009 0.00000 0.00103 0.00126 2.21876 A47 1.90698 -0.00005 0.00000 -0.00064 -0.00154 1.90544 A48 2.01744 -0.00004 0.00000 0.00415 0.00462 2.02206 A49 1.86561 0.00011 0.00000 0.00168 -0.00177 1.86384 A50 1.86561 0.00010 0.00000 0.00170 -0.00173 1.86388 D1 -0.55485 0.00000 0.00000 0.00027 0.00030 -0.55455 D2 1.55248 -0.00001 0.00000 0.00068 0.00067 1.55316 D3 -2.73074 -0.00001 0.00000 0.00051 0.00051 -2.73023 D4 3.00423 -0.00001 0.00000 0.00156 0.00160 3.00583 D5 -1.17163 -0.00002 0.00000 0.00197 0.00197 -1.16965 D6 0.82834 -0.00002 0.00000 0.00180 0.00181 0.83014 D7 1.21656 0.00003 0.00000 -0.00139 -0.00132 1.21524 D8 -2.95929 0.00001 0.00000 -0.00098 -0.00095 -2.96024 D9 -0.95933 0.00002 0.00000 -0.00115 -0.00111 -0.96044 D10 0.58568 0.00000 0.00000 -0.00070 -0.00069 0.58499 D11 -2.80340 -0.00002 0.00000 0.00247 0.00243 -2.80097 D12 -2.98586 0.00000 0.00000 -0.00222 -0.00216 -2.98802 D13 -0.09175 -0.00001 0.00000 0.00095 0.00096 -0.09079 D14 -1.14725 0.00004 0.00000 -0.00195 -0.00181 -1.14906 D15 1.74685 0.00003 0.00000 0.00122 0.00131 1.74816 D16 -1.12918 -0.00001 0.00000 0.00064 0.00053 -1.12864 D17 1.11428 0.00003 0.00000 0.00118 0.00130 1.11558 D18 3.13944 -0.00003 0.00000 0.00448 0.00511 -3.13863 D19 0.99275 -0.00003 0.00000 0.00125 0.00109 0.99384 D20 -3.04699 0.00001 0.00000 0.00180 0.00186 -3.04513 D21 -1.02182 -0.00005 0.00000 0.00509 0.00567 -1.01615 D22 3.10934 0.00000 0.00000 0.00081 0.00058 3.10992 D23 -0.93039 0.00004 0.00000 0.00135 0.00135 -0.92905 D24 1.09478 -0.00002 0.00000 0.00465 0.00516 1.09993 D25 -0.00006 0.00000 0.00000 0.00071 0.00071 0.00065 D26 2.09640 -0.00002 0.00000 0.00102 0.00100 2.09740 D27 -2.16857 -0.00003 0.00000 0.00102 0.00101 -2.16757 D28 -2.09653 0.00002 0.00000 0.00049 0.00051 -2.09602 D29 -0.00007 0.00000 0.00000 0.00080 0.00080 0.00073 D30 2.01814 0.00000 0.00000 0.00080 0.00081 2.01895 D31 2.16845 0.00003 0.00000 0.00041 0.00042 2.16887 D32 -2.01827 0.00000 0.00000 0.00071 0.00070 -2.01757 D33 -0.00006 0.00000 0.00000 0.00071 0.00071 0.00065 D34 0.55495 0.00000 0.00000 -0.00149 -0.00152 0.55344 D35 -3.00421 0.00001 0.00000 -0.00187 -0.00190 -3.00611 D36 -1.21652 -0.00003 0.00000 0.00090 0.00083 -1.21569 D37 -1.55237 0.00001 0.00000 -0.00191 -0.00190 -1.55428 D38 1.17165 0.00002 0.00000 -0.00229 -0.00229 1.16936 D39 2.95933 -0.00001 0.00000 0.00047 0.00044 2.95978 D40 2.73084 0.00001 0.00000 -0.00170 -0.00170 2.72915 D41 -0.82832 0.00002 0.00000 -0.00208 -0.00208 -0.83040 D42 0.95937 -0.00002 0.00000 0.00069 0.00065 0.96002 D43 -0.58574 0.00000 0.00000 0.00130 0.00129 -0.58445 D44 2.80335 0.00002 0.00000 -0.00203 -0.00199 2.80137 D45 2.98589 0.00000 0.00000 0.00188 0.00181 2.98770 D46 0.09180 0.00001 0.00000 -0.00145 -0.00146 0.09034 D47 1.14726 -0.00004 0.00000 0.00185 0.00170 1.14896 D48 -1.74683 -0.00003 0.00000 -0.00148 -0.00157 -1.74840 D49 1.12920 0.00001 0.00000 -0.00104 -0.00093 1.12827 D50 -1.11425 -0.00003 0.00000 -0.00161 -0.00172 -1.11597 D51 -3.13941 0.00003 0.00000 -0.00493 -0.00556 3.13821 D52 -0.99271 0.00003 0.00000 -0.00174 -0.00158 -0.99429 D53 3.04703 -0.00001 0.00000 -0.00231 -0.00237 3.04465 D54 1.02186 0.00005 0.00000 -0.00563 -0.00621 1.01565 D55 -3.10931 0.00000 0.00000 -0.00124 -0.00101 -3.11032 D56 0.93043 -0.00004 0.00000 -0.00181 -0.00180 0.92862 D57 -1.09474 0.00002 0.00000 -0.00513 -0.00564 -1.10038 D58 0.00002 0.00000 0.00000 -0.00016 -0.00016 -0.00014 D59 -2.89497 0.00002 0.00000 -0.00331 -0.00326 -2.89823 D60 2.89499 -0.00002 0.00000 0.00314 0.00309 2.89808 D61 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 2.06906 0.00016 0.00000 0.13492 0.13449 2.20355 D63 -2.09937 0.00019 0.00000 0.13410 0.13448 -1.96489 D64 -0.01495 0.00010 0.00000 0.13809 0.13800 0.12305 D65 -2.06909 -0.00016 0.00000 -0.13453 -0.13410 -2.20320 D66 2.09935 -0.00019 0.00000 -0.13380 -0.13418 1.96517 D67 0.01492 -0.00010 0.00000 -0.13779 -0.13769 -0.12278 D68 -0.00002 0.00000 0.00000 0.00029 0.00029 0.00026 D69 1.77212 -0.00014 0.00000 -0.00112 -0.00114 1.77098 D70 -1.94819 -0.00018 0.00000 0.00858 0.00836 -1.93984 D71 -1.77206 0.00014 0.00000 0.00059 0.00061 -1.77145 D72 0.00008 0.00000 0.00000 -0.00081 -0.00081 -0.00073 D73 2.56295 -0.00003 0.00000 0.00889 0.00868 2.57163 D74 1.94813 0.00018 0.00000 -0.00778 -0.00756 1.94057 D75 -2.56292 0.00003 0.00000 -0.00918 -0.00898 -2.57190 D76 -0.00005 0.00000 0.00000 0.00052 0.00052 0.00047 D77 1.97711 0.00013 0.00000 0.08253 0.08237 2.05948 D78 -0.00929 0.00006 0.00000 0.08580 0.08570 0.07641 D79 -2.64580 0.00005 0.00000 0.07948 0.07957 -2.56623 D80 -1.97708 -0.00013 0.00000 -0.08284 -0.08267 -2.05976 D81 0.00937 -0.00007 0.00000 -0.08662 -0.08651 -0.07714 D82 2.64575 -0.00005 0.00000 -0.07908 -0.07916 2.56659 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301064 0.001800 NO RMS Displacement 0.039331 0.001200 NO Predicted change in Energy=-9.011537D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398357 -0.568629 0.065700 2 6 0 -0.375427 0.018568 -0.885086 3 6 0 -0.375417 1.576479 -0.885364 4 6 0 -1.397694 2.164013 0.065857 5 6 0 -1.733787 1.503353 1.233684 6 6 0 -1.734061 0.092055 1.233685 7 1 0 -1.534576 -1.647645 0.011539 8 1 0 0.617268 -0.341897 -0.582168 9 1 0 0.617520 1.937011 -0.583290 10 1 0 -1.533776 3.243040 0.011633 11 1 0 -2.205290 2.043982 2.050746 12 1 0 -2.205761 -0.448414 2.050734 13 1 0 -0.530089 -0.374899 -1.898818 14 1 0 -0.530735 1.969618 -1.899129 15 6 0 -5.046414 0.797335 -0.093984 16 6 0 -3.204461 0.106466 -1.201056 17 6 0 -3.204773 1.488768 -1.201069 18 1 0 -5.199998 0.797213 0.990916 19 1 0 -2.860028 -0.545728 -1.991527 20 1 0 -2.860142 2.141358 -1.991102 21 1 0 -6.018864 0.797403 -0.614504 22 8 0 -4.295345 1.944876 -0.470831 23 8 0 -4.295314 -0.349979 -0.471225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514985 0.000000 3 C 2.559770 1.557912 0.000000 4 C 2.732643 2.559738 1.514949 0.000000 5 C 2.402043 2.922142 2.518111 1.383203 0.000000 6 C 1.383254 2.518031 2.922294 2.402077 1.411297 7 H 1.088927 2.218970 3.541618 3.814502 3.385573 8 H 2.129292 1.098698 2.181174 3.280182 3.497102 9 H 3.280728 2.181157 1.098706 2.129322 3.003015 10 H 3.814457 3.541624 2.218969 1.088925 2.135398 11 H 3.378947 4.008717 3.491094 2.146253 1.087284 12 H 2.146326 3.491022 4.008869 3.378977 2.167885 13 H 2.156560 1.098357 2.204288 3.325471 3.845684 14 H 3.325059 2.204314 1.098362 2.156520 3.388105 15 C 3.898676 4.801088 4.801204 3.899553 3.637947 16 C 2.307041 2.847981 3.203762 3.017114 3.168932 17 C 3.016741 3.204143 2.848266 2.307941 2.844650 18 H 4.144155 5.234707 5.234908 4.145044 3.545728 19 H 2.523725 2.777748 3.449732 3.703235 3.983609 20 H 3.702875 3.450119 2.777698 2.523955 3.474906 21 H 4.865985 5.703349 5.703405 4.866798 4.719751 22 O 3.872740 4.387257 3.958963 2.955069 3.108359 23 O 2.954396 3.958866 4.387294 3.873605 3.592071 6 7 8 9 10 6 C 0.000000 7 H 2.135414 0.000000 8 H 3.002396 2.586097 0.000000 9 H 3.497884 4.223161 2.278908 0.000000 10 H 3.385591 4.890685 4.222720 2.586063 0.000000 11 H 2.167870 4.270401 4.537784 3.862363 2.458995 12 H 1.087280 2.459057 3.861737 4.538640 4.270402 13 H 3.388240 2.505661 1.746735 2.896989 4.212682 14 H 3.845485 4.212236 2.897481 1.746706 2.505734 15 C 3.637556 4.280428 5.797712 5.798140 4.281501 16 C 2.844336 2.708470 3.897392 4.282530 3.754983 17 C 3.168885 3.754605 4.282799 3.897755 2.709307 18 H 3.545265 4.513516 6.132923 6.133578 4.514670 19 H 3.475136 2.642597 3.757583 4.498940 4.486241 20 H 3.983334 4.486004 4.499337 3.757370 2.642706 21 H 4.719413 5.145778 6.733298 6.733593 5.146766 22 O 3.591448 4.556395 5.419916 4.914158 3.089379 23 O 3.108397 3.088473 4.913841 5.420223 4.557305 11 12 13 14 15 11 H 0.000000 12 H 2.492396 0.000000 13 H 4.925072 4.290949 0.000000 14 H 4.290824 4.924836 2.344517 0.000000 15 C 3.771734 3.771077 5.002874 5.002415 0.000000 16 C 3.914910 3.446655 2.805504 3.332785 2.257365 17 C 3.446959 3.914706 3.333773 2.805171 2.257290 18 H 3.412615 3.411782 5.615376 5.615061 1.095717 19 H 4.845126 4.096024 2.338032 3.429447 3.191359 20 H 4.095711 4.844747 3.430628 2.337540 3.191432 21 H 4.816727 4.816152 5.757639 5.757075 1.102996 22 O 3.276660 4.056167 4.647327 4.026529 1.422311 23 O 4.057041 3.276614 4.026854 4.646665 1.422249 16 17 18 19 20 16 C 0.000000 17 C 1.382302 0.000000 18 H 3.043688 3.043677 0.000000 19 H 1.081128 2.209717 4.021681 0.000000 20 H 2.209867 1.081108 4.021701 2.687086 0.000000 21 H 2.956738 2.956544 1.802198 3.698438 3.698481 22 O 2.258983 1.389471 2.066938 3.252040 2.099913 23 O 1.389588 2.258970 2.066969 2.099924 3.252154 21 22 23 21 H 0.000000 22 O 2.075538 0.000000 23 O 2.075486 2.294856 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.099210 -1.366246 0.290574 2 6 0 2.083429 -0.779462 -0.700475 3 6 0 2.083618 0.778450 -0.701216 4 6 0 1.100210 1.366397 0.289894 5 6 0 0.810938 0.706121 1.470406 6 6 0 0.810494 -0.705176 1.470837 7 1 0 0.960806 -2.445259 0.242215 8 1 0 3.087385 -1.139970 -0.437331 9 1 0 3.087868 1.138937 -0.439138 10 1 0 0.962202 2.445426 0.240827 11 1 0 0.372503 1.247051 2.305484 12 1 0 0.371730 -1.245345 2.306230 13 1 0 1.888363 -1.173203 -1.707105 14 1 0 1.887990 1.171313 -1.708086 15 6 0 -2.552148 0.000157 0.276284 16 6 0 -0.755955 -0.691279 -0.903251 17 6 0 -0.756099 0.691023 -0.903662 18 1 0 -2.662288 0.000372 1.366451 19 1 0 -0.443440 -1.343750 -1.706653 20 1 0 -0.443212 1.343336 -1.707020 21 1 0 -3.544608 0.000203 -0.204990 22 8 0 -1.816587 1.147489 -0.130594 23 8 0 -1.816849 -1.147367 -0.130308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399665 0.9975046 0.9284085 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5649095014 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\gunny_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000163 -0.000519 0.000063 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424534 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027845 -0.000047003 0.000150749 2 6 -0.000213819 0.000070683 -0.000066919 3 6 -0.000199256 -0.000073227 -0.000065857 4 6 0.000010220 0.000054190 0.000132456 5 6 0.000109120 0.000184727 -0.000129284 6 6 0.000105982 -0.000190020 -0.000145613 7 1 -0.000039134 0.000013435 -0.000014411 8 1 -0.000005042 -0.000023836 0.000033451 9 1 -0.000006611 0.000024107 0.000033000 10 1 -0.000032322 -0.000011873 -0.000010093 11 1 -0.000132822 -0.000004099 -0.000061462 12 1 -0.000135363 0.000004599 -0.000062186 13 1 -0.000007983 0.000021353 0.000005504 14 1 -0.000008222 -0.000021587 0.000006217 15 6 -0.000053070 0.000008811 0.000166295 16 6 0.000098983 -0.000041909 -0.000601753 17 6 0.000146563 0.000040476 -0.000578592 18 1 0.000088506 -0.000001307 -0.000217130 19 1 0.000197013 0.000016682 0.000084852 20 1 0.000190659 -0.000018595 0.000077901 21 1 0.000221919 0.000001481 -0.000314064 22 8 -0.000199180 0.000465656 0.000787598 23 8 -0.000163984 -0.000472744 0.000789340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789340 RMS 0.000213251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449182 RMS 0.000106728 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00007 0.00021 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02300 Eigenvalues --- 0.02370 0.02528 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09506 0.10038 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12667 0.14568 0.18628 0.18990 Eigenvalues --- 0.23390 0.25509 0.25891 0.25956 0.28656 Eigenvalues --- 0.29608 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32032 0.32720 0.33947 0.35271 0.35272 Eigenvalues --- 0.35973 0.36063 0.37398 0.38793 0.39099 Eigenvalues --- 0.41532 0.41665 0.43837 Eigenvectors required to have negative eigenvalues: R4 R13 D75 D73 D79 1 -0.56173 -0.56171 0.17480 -0.17478 0.15237 D82 R21 D43 D10 D34 1 -0.15234 0.12434 -0.11766 0.11766 0.11195 RFO step: Lambda0=5.288591814D-09 Lambda=-4.49961100D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05899397 RMS(Int)= 0.03253707 Iteration 2 RMS(Cart)= 0.04407148 RMS(Int)= 0.00455561 Iteration 3 RMS(Cart)= 0.00270167 RMS(Int)= 0.00386696 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00386696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86291 -0.00010 0.00000 -0.00111 -0.00023 2.86267 R2 2.61397 -0.00016 0.00000 -0.00166 -0.00212 2.61186 R3 2.05777 -0.00001 0.00000 0.00010 0.00010 2.05788 R4 4.35967 -0.00028 0.00000 -0.01283 -0.01323 4.34645 R5 2.94403 0.00002 0.00000 -0.00048 0.00181 2.94583 R6 2.07624 0.00001 0.00000 0.00020 0.00020 2.07644 R7 2.07559 -0.00001 0.00000 0.00021 0.00021 2.07581 R8 2.86284 -0.00010 0.00000 -0.00050 0.00038 2.86322 R9 2.07625 0.00001 0.00000 0.00006 0.00006 2.07631 R10 2.07560 -0.00001 0.00000 0.00015 0.00015 2.07575 R11 2.61387 -0.00015 0.00000 -0.00075 -0.00121 2.61267 R12 2.05777 -0.00001 0.00000 0.00016 0.00016 2.05793 R13 4.36138 -0.00028 0.00000 -0.02800 -0.02838 4.33300 R14 2.66696 0.00020 0.00000 -0.00035 -0.00132 2.66565 R15 2.05467 0.00001 0.00000 -0.00088 -0.00088 2.05379 R16 2.05466 0.00001 0.00000 -0.00081 -0.00081 2.05385 R17 2.07061 -0.00023 0.00000 -0.00721 -0.00721 2.06340 R18 2.08436 -0.00005 0.00000 0.00943 0.00943 2.09380 R19 2.68778 0.00006 0.00000 -0.00554 -0.00612 2.68166 R20 2.68766 0.00008 0.00000 -0.00439 -0.00510 2.68257 R21 2.61217 0.00020 0.00000 0.00171 0.00119 2.61337 R22 2.04304 -0.00001 0.00000 0.00112 0.00112 2.04416 R23 2.62594 0.00043 0.00000 0.00615 0.00632 2.63226 R24 2.04300 -0.00001 0.00000 0.00146 0.00146 2.04445 R25 2.62572 0.00045 0.00000 0.00817 0.00851 2.63423 A1 2.10442 -0.00001 0.00000 0.00398 0.00363 2.10805 A2 2.02341 0.00003 0.00000 0.00000 0.00111 2.02451 A3 1.64144 -0.00005 0.00000 0.00465 0.00341 1.64485 A4 2.07707 0.00001 0.00000 -0.00051 -0.00124 2.07583 A5 1.70507 -0.00004 0.00000 -0.01309 -0.01229 1.69278 A6 1.73627 0.00000 0.00000 0.00064 0.00093 1.73720 A7 1.96894 0.00004 0.00000 -0.00014 -0.00044 1.96851 A8 1.88585 -0.00004 0.00000 0.00096 0.00105 1.88691 A9 1.92336 0.00000 0.00000 -0.00111 -0.00103 1.92233 A10 1.90512 0.00000 0.00000 0.00066 0.00057 1.90569 A11 1.93699 -0.00001 0.00000 -0.00006 0.00019 1.93719 A12 1.83813 0.00001 0.00000 -0.00025 -0.00029 1.83784 A13 1.96894 0.00003 0.00000 -0.00018 -0.00046 1.96848 A14 1.90509 0.00000 0.00000 0.00095 0.00086 1.90595 A15 1.93702 -0.00001 0.00000 -0.00030 -0.00005 1.93698 A16 1.88593 -0.00004 0.00000 0.00048 0.00056 1.88649 A17 1.92335 0.00000 0.00000 -0.00110 -0.00101 1.92233 A18 1.83807 0.00001 0.00000 0.00023 0.00018 1.83825 A19 2.10464 -0.00001 0.00000 0.00229 0.00195 2.10659 A20 2.02346 0.00004 0.00000 -0.00055 0.00056 2.02401 A21 1.64106 -0.00005 0.00000 0.00761 0.00637 1.64743 A22 2.07712 0.00001 0.00000 -0.00103 -0.00174 2.07539 A23 1.70467 -0.00004 0.00000 -0.00962 -0.00882 1.69585 A24 1.73628 0.00000 0.00000 0.00075 0.00102 1.73731 A25 2.06881 0.00001 0.00000 -0.00058 0.00005 2.06885 A26 2.09710 -0.00003 0.00000 0.00011 -0.00018 2.09691 A27 2.09110 0.00001 0.00000 -0.00040 -0.00082 2.09028 A28 2.06870 0.00002 0.00000 0.00038 0.00101 2.06971 A29 2.09715 -0.00003 0.00000 -0.00027 -0.00056 2.09658 A30 2.09113 0.00001 0.00000 -0.00066 -0.00107 2.09006 A31 1.92163 0.00022 0.00000 0.00794 0.00763 1.92926 A32 1.91394 -0.00014 0.00000 -0.00540 0.00059 1.91453 A33 1.91405 -0.00014 0.00000 -0.00652 -0.00053 1.91353 A34 1.91822 -0.00018 0.00000 0.00554 0.01004 1.92827 A35 1.91822 -0.00018 0.00000 0.00552 0.01003 1.92826 A36 1.87727 0.00041 0.00000 -0.00749 -0.02890 1.84837 A37 1.86796 0.00001 0.00000 -0.00096 -0.00066 1.86729 A38 1.54632 -0.00002 0.00000 -0.00454 -0.00501 1.54131 A39 1.80293 -0.00019 0.00000 -0.03083 -0.02645 1.77649 A40 2.21845 -0.00001 0.00000 0.00520 0.00657 2.22503 A41 1.90530 0.00006 0.00000 -0.00463 -0.01172 1.89358 A42 2.02190 0.00006 0.00000 0.01907 0.02258 2.04448 A43 1.86752 0.00001 0.00000 0.00294 0.00319 1.87072 A44 1.54574 -0.00002 0.00000 0.00060 0.00009 1.54583 A45 1.80289 -0.00019 0.00000 -0.03007 -0.02562 1.77727 A46 2.21876 -0.00001 0.00000 0.00241 0.00383 2.22259 A47 1.90544 0.00005 0.00000 -0.00598 -0.01290 1.89254 A48 2.02206 0.00006 0.00000 0.01756 0.02115 2.04321 A49 1.86384 -0.00027 0.00000 -0.01857 -0.04427 1.81957 A50 1.86388 -0.00027 0.00000 -0.01893 -0.04495 1.81893 D1 -0.55455 0.00008 0.00000 0.00907 0.00931 -0.54523 D2 1.55316 0.00007 0.00000 0.01046 0.01047 1.56363 D3 -2.73023 0.00007 0.00000 0.01011 0.01017 -2.72006 D4 3.00583 -0.00002 0.00000 0.00042 0.00065 3.00648 D5 -1.16965 -0.00003 0.00000 0.00181 0.00181 -1.16784 D6 0.83014 -0.00003 0.00000 0.00146 0.00151 0.83165 D7 1.21524 0.00001 0.00000 -0.00270 -0.00236 1.21288 D8 -2.96024 0.00000 0.00000 -0.00131 -0.00120 -2.96144 D9 -0.96044 -0.00001 0.00000 -0.00166 -0.00151 -0.96195 D10 0.58499 -0.00009 0.00000 -0.00767 -0.00763 0.57736 D11 -2.80097 -0.00013 0.00000 -0.01027 -0.01062 -2.81159 D12 -2.98802 0.00002 0.00000 0.00141 0.00188 -2.98614 D13 -0.09079 -0.00003 0.00000 -0.00118 -0.00111 -0.09191 D14 -1.14906 -0.00001 0.00000 -0.00599 -0.00486 -1.15392 D15 1.74816 -0.00005 0.00000 -0.00858 -0.00785 1.74032 D16 -1.12864 0.00002 0.00000 0.00367 0.00298 -1.12567 D17 1.11558 0.00000 0.00000 0.00733 0.00799 1.12357 D18 -3.13863 0.00004 0.00000 0.02311 0.02785 -3.11078 D19 0.99384 0.00000 0.00000 0.00651 0.00533 0.99917 D20 -3.04513 -0.00002 0.00000 0.01017 0.01035 -3.03478 D21 -1.01615 0.00002 0.00000 0.02595 0.03020 -0.98595 D22 3.10992 -0.00001 0.00000 0.00252 0.00091 3.11083 D23 -0.92905 -0.00002 0.00000 0.00618 0.00593 -0.92312 D24 1.09993 0.00001 0.00000 0.02196 0.02579 1.12572 D25 0.00065 0.00000 0.00000 -0.00464 -0.00463 -0.00398 D26 2.09740 -0.00003 0.00000 -0.00349 -0.00362 2.09377 D27 -2.16757 -0.00002 0.00000 -0.00283 -0.00292 -2.17048 D28 -2.09602 0.00003 0.00000 -0.00621 -0.00607 -2.10209 D29 0.00073 0.00000 0.00000 -0.00506 -0.00506 -0.00434 D30 2.01895 0.00001 0.00000 -0.00440 -0.00436 2.01459 D31 2.16887 0.00002 0.00000 -0.00626 -0.00617 2.16270 D32 -2.01757 -0.00001 0.00000 -0.00512 -0.00516 -2.02273 D33 0.00065 0.00000 0.00000 -0.00445 -0.00445 -0.00380 D34 0.55344 -0.00008 0.00000 -0.00095 -0.00118 0.55226 D35 -3.00611 0.00001 0.00000 0.00060 0.00035 -3.00576 D36 -1.21569 0.00000 0.00000 0.00525 0.00490 -1.21080 D37 -1.55428 -0.00007 0.00000 -0.00235 -0.00235 -1.55663 D38 1.16936 0.00003 0.00000 -0.00081 -0.00082 1.16854 D39 2.95978 0.00001 0.00000 0.00384 0.00372 2.96350 D40 2.72915 -0.00007 0.00000 -0.00231 -0.00235 2.72680 D41 -0.83040 0.00003 0.00000 -0.00077 -0.00082 -0.83122 D42 0.96002 0.00001 0.00000 0.00388 0.00372 0.96374 D43 -0.58445 0.00009 0.00000 0.00303 0.00297 -0.58148 D44 2.80137 0.00013 0.00000 0.00707 0.00741 2.80878 D45 2.98770 -0.00001 0.00000 0.00129 0.00083 2.98853 D46 0.09034 0.00003 0.00000 0.00533 0.00526 0.09560 D47 1.14896 0.00001 0.00000 0.00660 0.00548 1.15445 D48 -1.74840 0.00005 0.00000 0.01064 0.00992 -1.73849 D49 1.12827 -0.00002 0.00000 -0.00099 -0.00030 1.12797 D50 -1.11597 0.00000 0.00000 -0.00441 -0.00511 -1.12108 D51 3.13821 -0.00004 0.00000 -0.02000 -0.02470 3.11351 D52 -0.99429 0.00000 0.00000 -0.00327 -0.00209 -0.99638 D53 3.04465 0.00002 0.00000 -0.00669 -0.00690 3.03776 D54 1.01565 -0.00002 0.00000 -0.02229 -0.02649 0.98916 D55 -3.11032 0.00000 0.00000 0.00028 0.00189 -3.10843 D56 0.92862 0.00002 0.00000 -0.00314 -0.00292 0.92570 D57 -1.10038 -0.00002 0.00000 -0.01874 -0.02252 -1.12289 D58 -0.00014 0.00000 0.00000 0.00155 0.00155 0.00141 D59 -2.89823 0.00005 0.00000 0.00408 0.00446 -2.89377 D60 2.89808 -0.00005 0.00000 -0.00240 -0.00277 2.89531 D61 0.00000 0.00000 0.00000 0.00013 0.00013 0.00013 D62 2.20355 0.00014 0.00000 0.36099 0.35728 2.56083 D63 -1.96489 0.00021 0.00000 0.37090 0.37367 -1.59122 D64 0.12305 0.00014 0.00000 0.37625 0.37413 0.49719 D65 -2.20320 -0.00014 0.00000 -0.36411 -0.36041 -2.56361 D66 1.96517 -0.00022 0.00000 -0.37330 -0.37605 1.58911 D67 -0.12278 -0.00015 0.00000 -0.37866 -0.37652 -0.49930 D68 0.00026 0.00000 0.00000 -0.00189 -0.00189 -0.00162 D69 1.77098 -0.00002 0.00000 0.00250 0.00272 1.77370 D70 -1.93984 0.00019 0.00000 0.03418 0.03188 -1.90796 D71 -1.77145 0.00002 0.00000 0.00256 0.00233 -1.76912 D72 -0.00073 0.00000 0.00000 0.00695 0.00693 0.00620 D73 2.57163 0.00021 0.00000 0.03863 0.03610 2.60773 D74 1.94057 -0.00019 0.00000 -0.04013 -0.03787 1.90270 D75 -2.57190 -0.00021 0.00000 -0.03574 -0.03327 -2.60516 D76 0.00047 -0.00001 0.00000 -0.00406 -0.00410 -0.00363 D77 2.05948 0.00001 0.00000 0.22062 0.21718 2.27666 D78 0.07641 0.00007 0.00000 0.23849 0.23479 0.31120 D79 -2.56623 -0.00009 0.00000 0.20512 0.20367 -2.36256 D80 -2.05976 -0.00001 0.00000 -0.21847 -0.21512 -2.27488 D81 -0.07714 -0.00007 0.00000 -0.23209 -0.22848 -0.30562 D82 2.56659 0.00009 0.00000 -0.20881 -0.20756 2.35903 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.684483 0.001800 NO RMS Displacement 0.100301 0.001200 NO Predicted change in Energy=-4.779420D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.366863 -0.569449 0.072579 2 6 0 -0.381200 0.018213 -0.916324 3 6 0 -0.381440 1.577081 -0.915075 4 6 0 -1.371413 2.162935 0.071036 5 6 0 -1.670156 1.502204 1.248180 6 6 0 -1.668544 0.091606 1.248287 7 1 0 -1.505560 -1.648483 0.024289 8 1 0 0.622730 -0.342980 -0.653587 9 1 0 0.621076 1.938408 -0.647448 10 1 0 -1.510435 3.241968 0.023063 11 1 0 -2.120467 2.041290 2.077508 12 1 0 -2.117800 -0.448182 2.077772 13 1 0 -0.576178 -0.374535 -1.923482 14 1 0 -0.572723 1.971156 -1.922391 15 6 0 -5.101143 0.799363 -0.160474 16 6 0 -3.219279 0.106136 -1.111619 17 6 0 -3.216725 1.489068 -1.111431 18 1 0 -5.562211 0.799935 0.829307 19 1 0 -2.908637 -0.552610 -1.911416 20 1 0 -2.908004 2.144890 -1.914581 21 1 0 -5.877526 0.798570 -0.950961 22 8 0 -4.256473 1.931678 -0.295233 23 8 0 -4.256550 -0.333915 -0.292662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514862 0.000000 3 C 2.560100 1.558869 0.000000 4 C 2.732389 2.560319 1.515152 0.000000 5 C 2.401202 2.923819 2.519141 1.382563 0.000000 6 C 1.382135 2.519561 2.922912 2.400961 1.410599 7 H 1.088983 2.219643 3.542643 3.814065 3.384055 8 H 2.130044 1.098803 2.182515 3.283489 3.504105 9 H 3.280196 2.182659 1.098736 2.129940 3.005566 10 H 3.814442 3.542628 2.219590 1.089009 2.133823 11 H 3.376924 4.010102 3.492171 2.145183 1.086820 12 H 2.144624 3.492552 4.009211 3.376687 2.166244 13 H 2.155790 1.098469 2.205360 3.324042 3.844265 14 H 3.326446 2.205184 1.098439 2.156023 3.387742 15 C 3.984070 4.843487 4.842506 3.977916 3.774912 16 C 2.300040 2.846148 3.202443 3.007275 3.149196 17 C 3.010210 3.200263 2.843439 2.292924 2.821314 18 H 4.477588 5.522788 5.521523 4.471636 3.977025 19 H 2.512685 2.775605 3.451811 3.696939 3.967259 20 H 3.700211 3.450219 2.775778 2.510799 3.456641 21 H 4.823400 5.551554 5.551065 4.817782 4.799300 22 O 3.839372 4.366331 3.940283 2.917397 3.042303 23 O 2.922186 3.940975 4.365293 3.832826 3.526324 6 7 8 9 10 6 C 0.000000 7 H 2.133693 0.000000 8 H 3.009307 2.587175 0.000000 9 H 3.499550 4.223695 2.281397 0.000000 10 H 3.383926 4.890454 4.226122 2.586928 0.000000 11 H 2.166358 4.267112 4.546290 3.866785 2.456524 12 H 1.086852 2.456085 3.870646 4.541374 4.267075 13 H 3.386838 2.506094 1.746714 2.900238 4.212002 14 H 3.845352 4.214444 2.897275 1.746914 2.505805 15 C 3.777336 4.353655 5.857545 5.854773 4.346630 16 C 2.823853 2.702926 3.895194 4.280304 3.747145 17 C 3.149291 3.749956 4.278719 3.891774 2.696510 18 H 3.979687 4.806165 6.462099 6.458325 4.799005 19 H 3.454934 2.629927 3.754548 4.501295 4.482856 20 H 3.969379 4.485058 4.499521 3.755352 2.628924 21 H 4.801252 5.104240 6.606428 6.604784 5.098078 22 O 3.530680 4.526276 5.395287 4.890255 3.059232 23 O 3.041935 3.065371 4.892620 5.392640 4.519709 11 12 13 14 15 11 H 0.000000 12 H 2.489473 0.000000 13 H 4.922291 4.288596 0.000000 14 H 4.289478 4.923593 2.345694 0.000000 15 C 3.928788 3.932741 4.996152 4.998404 0.000000 16 C 3.888796 3.419465 2.806447 3.337651 2.219607 17 C 3.417025 3.889934 3.332406 2.807279 2.220595 18 H 3.865820 3.870456 5.815303 5.817095 1.091902 19 H 4.822970 4.068163 2.339277 3.438897 3.114597 20 H 4.070346 4.825694 3.432928 2.341748 3.114031 21 H 4.983118 4.986297 5.516000 5.519019 1.107989 22 O 3.194438 3.983568 4.638360 4.027309 1.419072 23 O 3.977707 3.194725 4.025712 4.641116 1.419553 16 17 18 19 20 16 C 0.000000 17 C 1.382934 0.000000 18 H 3.120558 3.121325 0.000000 19 H 1.081721 2.214349 4.047517 0.000000 20 H 2.213178 1.081878 4.047547 2.697502 0.000000 21 H 2.751645 2.753615 1.807977 3.400362 3.399882 22 O 2.252745 1.393973 2.061646 3.255826 2.118045 23 O 1.392935 2.252750 2.061354 2.117797 3.254792 21 22 23 21 H 0.000000 22 O 2.083680 0.000000 23 O 2.084092 2.265594 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.113733 -1.366710 0.277872 2 6 0 2.077284 -0.775834 -0.730713 3 6 0 2.075527 0.783026 -0.725971 4 6 0 1.106444 1.365665 0.282541 5 6 0 0.833780 0.702018 1.464365 6 6 0 0.836791 -0.708574 1.461281 7 1 0 0.975097 -2.445777 0.230167 8 1 0 3.086998 -1.136566 -0.490468 9 1 0 3.083217 1.144799 -0.479190 10 1 0 0.965353 2.444657 0.239988 11 1 0 0.400903 1.238797 2.304403 12 1 0 0.406042 -1.250665 2.299040 13 1 0 1.861046 -1.166552 -1.734314 14 1 0 1.862201 1.179133 -1.728049 15 6 0 -2.626055 -0.001263 0.128363 16 6 0 -0.764429 -0.690426 -0.864640 17 6 0 -0.763241 0.692504 -0.861413 18 1 0 -3.065696 -0.003363 1.127844 19 1 0 -0.470434 -1.347076 -1.672414 20 1 0 -0.472541 1.350424 -1.669556 21 1 0 -3.419283 -0.001111 -0.645219 22 8 0 -1.785606 1.132225 -0.022023 23 8 0 -1.783383 -1.133367 -0.024520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696543 0.9967800 0.9246156 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6418770112 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\gunny_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001226 -0.000909 -0.000485 Ang= -0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489945289 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120940 -0.000253901 -0.000313145 2 6 -0.000137201 0.000450188 0.000001538 3 6 -0.000259955 -0.000431339 -0.000000957 4 6 0.000016373 0.000198419 -0.000164389 5 6 0.000224931 0.000168130 0.000271500 6 6 0.000258673 -0.000126015 0.000425735 7 1 0.000144907 0.000011659 -0.000072058 8 1 -0.000114319 0.000010502 0.000083450 9 1 -0.000100545 -0.000013956 0.000088956 10 1 0.000087357 -0.000024799 -0.000103274 11 1 -0.000147395 -0.000011220 -0.000043172 12 1 -0.000127845 0.000007738 -0.000038088 13 1 -0.000032623 0.000122064 0.000095421 14 1 -0.000024682 -0.000120611 0.000089046 15 6 0.001612361 -0.000087220 0.003256177 16 6 0.002875086 -0.001529606 -0.000471573 17 6 0.002335262 0.001544431 -0.000613263 18 1 0.000702968 0.000041109 0.000670034 19 1 -0.000067734 -0.000007108 -0.000081597 20 1 -0.000018233 0.000030428 -0.000028130 21 1 0.002256408 -0.000030528 0.000285957 22 8 -0.004473698 0.001928792 -0.001654975 23 8 -0.004889158 -0.001877157 -0.001683194 ------------------------------------------------------------------- Cartesian Forces: Max 0.004889158 RMS 0.001182162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002474086 RMS 0.000553371 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00021 0.00189 0.00286 0.00411 Eigenvalues --- 0.01344 0.01441 0.01497 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03480 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05472 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09187 0.09356 Eigenvalues --- 0.09513 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12544 0.14558 0.18549 0.18960 Eigenvalues --- 0.22675 0.25203 0.25517 0.25889 0.28337 Eigenvalues --- 0.28657 0.29879 0.30408 0.31508 0.31780 Eigenvalues --- 0.31909 0.32732 0.33952 0.35264 0.35270 Eigenvalues --- 0.35971 0.36062 0.36917 0.38791 0.39041 Eigenvalues --- 0.41435 0.41518 0.43834 Eigenvectors required to have negative eigenvalues: R13 R4 D73 D75 D82 1 0.56205 0.56165 0.17500 -0.17486 0.15545 D79 R21 D10 D43 D34 1 -0.15514 -0.12354 -0.11777 0.11776 -0.11202 RFO step: Lambda0=9.601247776D-06 Lambda=-1.69242498D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05529613 RMS(Int)= 0.00370220 Iteration 2 RMS(Cart)= 0.00444977 RMS(Int)= 0.00122885 Iteration 3 RMS(Cart)= 0.00000773 RMS(Int)= 0.00122884 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86267 -0.00018 0.00000 -0.00093 -0.00065 2.86203 R2 2.61186 0.00048 0.00000 0.00126 0.00110 2.61295 R3 2.05788 -0.00003 0.00000 -0.00017 -0.00017 2.05771 R4 4.34645 -0.00020 0.00000 0.00745 0.00733 4.35377 R5 2.94583 -0.00023 0.00000 -0.00340 -0.00266 2.94318 R6 2.07644 -0.00009 0.00000 -0.00015 -0.00015 2.07629 R7 2.07581 -0.00013 0.00000 -0.00034 -0.00034 2.07547 R8 2.86322 -0.00022 0.00000 -0.00145 -0.00115 2.86207 R9 2.07631 -0.00007 0.00000 -0.00001 -0.00001 2.07630 R10 2.07575 -0.00012 0.00000 -0.00032 -0.00032 2.07543 R11 2.61267 0.00037 0.00000 0.00051 0.00034 2.61300 R12 2.05793 -0.00003 0.00000 -0.00022 -0.00022 2.05771 R13 4.33300 -0.00021 0.00000 0.01813 0.01802 4.35102 R14 2.66565 0.00053 0.00000 0.00266 0.00231 2.66795 R15 2.05379 0.00002 0.00000 0.00049 0.00049 2.05428 R16 2.05385 0.00002 0.00000 0.00044 0.00044 2.05429 R17 2.06340 0.00031 0.00000 0.00360 0.00360 2.06700 R18 2.09380 -0.00178 0.00000 -0.00757 -0.00757 2.08623 R19 2.68166 -0.00038 0.00000 0.00335 0.00322 2.68488 R20 2.68257 -0.00050 0.00000 0.00233 0.00215 2.68472 R21 2.61337 0.00203 0.00000 0.00145 0.00125 2.61462 R22 2.04416 0.00005 0.00000 -0.00068 -0.00068 2.04347 R23 2.63226 0.00247 0.00000 0.00193 0.00196 2.63423 R24 2.04445 0.00003 0.00000 -0.00092 -0.00092 2.04353 R25 2.63423 0.00224 0.00000 -0.00005 0.00005 2.63427 A1 2.10805 -0.00026 0.00000 -0.00176 -0.00186 2.10620 A2 2.02451 0.00012 0.00000 -0.00143 -0.00107 2.02345 A3 1.64485 -0.00013 0.00000 -0.00201 -0.00242 1.64243 A4 2.07583 0.00012 0.00000 0.00207 0.00182 2.07765 A5 1.69278 0.00018 0.00000 0.00547 0.00574 1.69852 A6 1.73720 -0.00004 0.00000 -0.00101 -0.00093 1.73627 A7 1.96851 0.00024 0.00000 0.00112 0.00102 1.96952 A8 1.88691 -0.00014 0.00000 -0.00121 -0.00118 1.88572 A9 1.92233 -0.00004 0.00000 0.00039 0.00042 1.92275 A10 1.90569 -0.00007 0.00000 -0.00012 -0.00015 1.90553 A11 1.93719 -0.00009 0.00000 -0.00062 -0.00053 1.93666 A12 1.83784 0.00008 0.00000 0.00037 0.00035 1.83819 A13 1.96848 0.00027 0.00000 0.00117 0.00107 1.96956 A14 1.90595 -0.00008 0.00000 -0.00040 -0.00043 1.90552 A15 1.93698 -0.00010 0.00000 -0.00048 -0.00039 1.93659 A16 1.88649 -0.00015 0.00000 -0.00114 -0.00111 1.88538 A17 1.92233 -0.00004 0.00000 0.00062 0.00065 1.92298 A18 1.83825 0.00009 0.00000 0.00011 0.00010 1.83835 A19 2.10659 -0.00024 0.00000 -0.00090 -0.00100 2.10560 A20 2.02401 0.00012 0.00000 -0.00087 -0.00052 2.02350 A21 1.64743 -0.00013 0.00000 -0.00346 -0.00387 1.64356 A22 2.07539 0.00012 0.00000 0.00244 0.00220 2.07758 A23 1.69585 0.00019 0.00000 0.00310 0.00338 1.69923 A24 1.73731 -0.00007 0.00000 -0.00149 -0.00140 1.73590 A25 2.06885 0.00003 0.00000 -0.00004 0.00016 2.06902 A26 2.09691 -0.00002 0.00000 -0.00018 -0.00027 2.09664 A27 2.09028 0.00000 0.00000 -0.00006 -0.00019 2.09009 A28 2.06971 -0.00001 0.00000 -0.00074 -0.00053 2.06918 A29 2.09658 -0.00001 0.00000 0.00003 -0.00007 2.09651 A30 2.09006 0.00002 0.00000 0.00018 0.00004 2.09010 A31 1.92926 0.00120 0.00000 0.00283 0.00268 1.93193 A32 1.91453 -0.00015 0.00000 -0.00167 -0.00007 1.91446 A33 1.91353 -0.00010 0.00000 -0.00049 0.00111 1.91464 A34 1.92827 -0.00162 0.00000 -0.01549 -0.01384 1.91442 A35 1.92826 -0.00165 0.00000 -0.01565 -0.01399 1.91427 A36 1.84837 0.00236 0.00000 0.03152 0.02482 1.87319 A37 1.86729 -0.00010 0.00000 0.00056 0.00066 1.86795 A38 1.54131 0.00031 0.00000 0.00430 0.00410 1.54541 A39 1.77649 0.00028 0.00000 0.01012 0.01147 1.78796 A40 2.22503 -0.00022 0.00000 -0.00429 -0.00379 2.22123 A41 1.89358 -0.00012 0.00000 0.01018 0.00791 1.90150 A42 2.04448 0.00010 0.00000 -0.01426 -0.01308 2.03140 A43 1.87072 -0.00013 0.00000 -0.00230 -0.00223 1.86849 A44 1.54583 0.00030 0.00000 0.00078 0.00057 1.54640 A45 1.77727 0.00021 0.00000 0.00858 0.00998 1.78726 A46 2.22259 -0.00021 0.00000 -0.00233 -0.00182 2.22077 A47 1.89254 -0.00005 0.00000 0.01121 0.00901 1.90155 A48 2.04321 0.00007 0.00000 -0.01312 -0.01194 2.03127 A49 1.81957 -0.00055 0.00000 0.03705 0.02878 1.84835 A50 1.81893 -0.00056 0.00000 0.03791 0.02949 1.84842 D1 -0.54523 0.00002 0.00000 -0.00274 -0.00266 -0.54789 D2 1.56363 0.00000 0.00000 -0.00301 -0.00302 1.56061 D3 -2.72006 0.00000 0.00000 -0.00304 -0.00303 -2.72310 D4 3.00648 0.00003 0.00000 -0.00032 -0.00024 3.00625 D5 -1.16784 0.00000 0.00000 -0.00059 -0.00059 -1.16843 D6 0.83165 0.00000 0.00000 -0.00062 -0.00061 0.83104 D7 1.21288 0.00011 0.00000 0.00213 0.00225 1.21514 D8 -2.96144 0.00009 0.00000 0.00185 0.00190 -2.95954 D9 -0.96195 0.00009 0.00000 0.00182 0.00188 -0.96007 D10 0.57736 -0.00009 0.00000 0.00224 0.00226 0.57962 D11 -2.81159 -0.00011 0.00000 -0.00013 -0.00024 -2.81183 D12 -2.98614 -0.00010 0.00000 -0.00108 -0.00093 -2.98707 D13 -0.09191 -0.00011 0.00000 -0.00346 -0.00344 -0.09534 D14 -1.15392 0.00000 0.00000 0.00160 0.00197 -1.15195 D15 1.74032 -0.00001 0.00000 -0.00077 -0.00053 1.73978 D16 -1.12567 0.00020 0.00000 -0.00063 -0.00087 -1.12654 D17 1.12357 0.00006 0.00000 -0.00350 -0.00326 1.12030 D18 -3.11078 0.00025 0.00000 -0.01641 -0.01485 -3.12563 D19 0.99917 -0.00006 0.00000 -0.00192 -0.00230 0.99687 D20 -3.03478 -0.00020 0.00000 -0.00479 -0.00469 -3.03947 D21 -0.98595 -0.00001 0.00000 -0.01769 -0.01628 -1.00222 D22 3.11083 0.00011 0.00000 0.00147 0.00093 3.11176 D23 -0.92312 -0.00003 0.00000 -0.00140 -0.00146 -0.92458 D24 1.12572 0.00016 0.00000 -0.01431 -0.01305 1.11267 D25 -0.00398 0.00001 0.00000 0.00161 0.00161 -0.00237 D26 2.09377 -0.00006 0.00000 0.00066 0.00061 2.09438 D27 -2.17048 -0.00006 0.00000 0.00028 0.00025 -2.17023 D28 -2.10209 0.00007 0.00000 0.00250 0.00255 -2.09954 D29 -0.00434 0.00000 0.00000 0.00155 0.00155 -0.00279 D30 2.01459 0.00000 0.00000 0.00117 0.00119 2.01578 D31 2.16270 0.00006 0.00000 0.00249 0.00252 2.16522 D32 -2.02273 -0.00001 0.00000 0.00153 0.00152 -2.02121 D33 -0.00380 -0.00001 0.00000 0.00116 0.00116 -0.00264 D34 0.55226 -0.00003 0.00000 -0.00053 -0.00061 0.55165 D35 -3.00576 -0.00001 0.00000 0.00176 0.00168 -3.00408 D36 -1.21080 -0.00014 0.00000 -0.00187 -0.00200 -1.21280 D37 -1.55663 0.00000 0.00000 0.00001 0.00002 -1.55662 D38 1.16854 0.00003 0.00000 0.00230 0.00230 1.17084 D39 2.96350 -0.00010 0.00000 -0.00133 -0.00138 2.96212 D40 2.72680 0.00000 0.00000 0.00018 0.00017 2.72697 D41 -0.83122 0.00003 0.00000 0.00247 0.00245 -0.82877 D42 0.96374 -0.00010 0.00000 -0.00116 -0.00122 0.96252 D43 -0.58148 0.00011 0.00000 0.00079 0.00077 -0.58071 D44 2.80878 0.00012 0.00000 0.00202 0.00213 2.81090 D45 2.98853 0.00009 0.00000 -0.00077 -0.00092 2.98761 D46 0.09560 0.00009 0.00000 0.00046 0.00043 0.09603 D47 1.15445 0.00003 0.00000 -0.00158 -0.00194 1.15251 D48 -1.73849 0.00003 0.00000 -0.00035 -0.00059 -1.73907 D49 1.12797 -0.00020 0.00000 -0.00063 -0.00040 1.12758 D50 -1.12108 -0.00006 0.00000 0.00206 0.00181 -1.11926 D51 3.11351 -0.00021 0.00000 0.01465 0.01311 3.12662 D52 -0.99638 0.00004 0.00000 0.00044 0.00082 -0.99556 D53 3.03776 0.00019 0.00000 0.00313 0.00303 3.04079 D54 0.98916 0.00003 0.00000 0.01572 0.01433 1.00349 D55 -3.10843 -0.00012 0.00000 -0.00258 -0.00204 -3.11048 D56 0.92570 0.00003 0.00000 0.00012 0.00017 0.92587 D57 -1.12289 -0.00013 0.00000 0.01270 0.01147 -1.11143 D58 0.00141 -0.00001 0.00000 -0.00151 -0.00151 -0.00010 D59 -2.89377 0.00001 0.00000 0.00088 0.00100 -2.89277 D60 2.89531 -0.00002 0.00000 -0.00275 -0.00287 2.89244 D61 0.00013 0.00000 0.00000 -0.00036 -0.00036 -0.00023 D62 2.56083 -0.00028 0.00000 -0.18729 -0.18829 2.37254 D63 -1.59122 0.00006 0.00000 -0.19503 -0.19400 -1.78521 D64 0.49719 -0.00140 0.00000 -0.20347 -0.20376 0.29343 D65 -2.56361 0.00036 0.00000 0.19003 0.19102 -2.37258 D66 1.58911 0.00001 0.00000 0.19706 0.19604 1.78515 D67 -0.49930 0.00145 0.00000 0.20540 0.20570 -0.29360 D68 -0.00162 0.00000 0.00000 0.00084 0.00084 -0.00079 D69 1.77370 0.00019 0.00000 -0.00116 -0.00113 1.77257 D70 -1.90796 -0.00016 0.00000 -0.01289 -0.01360 -1.92156 D71 -1.76912 -0.00023 0.00000 -0.00342 -0.00345 -1.77257 D72 0.00620 -0.00004 0.00000 -0.00541 -0.00542 0.00078 D73 2.60773 -0.00039 0.00000 -0.01714 -0.01789 2.58984 D74 1.90270 0.00022 0.00000 0.01712 0.01781 1.92051 D75 -2.60516 0.00041 0.00000 0.01513 0.01584 -2.58932 D76 -0.00363 0.00006 0.00000 0.00340 0.00337 -0.00026 D77 2.27666 -0.00141 0.00000 -0.11889 -0.11975 2.15691 D78 0.31120 -0.00138 0.00000 -0.12778 -0.12872 0.18247 D79 -2.36256 -0.00088 0.00000 -0.11211 -0.11238 -2.47494 D80 -2.27488 0.00136 0.00000 0.11727 0.11810 -2.15678 D81 -0.30562 0.00130 0.00000 0.12268 0.12358 -0.18204 D82 2.35903 0.00089 0.00000 0.11512 0.11529 2.47432 Item Value Threshold Converged? Maximum Force 0.002474 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.360882 0.001800 NO RMS Displacement 0.055219 0.001200 NO Predicted change in Energy=-1.113309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.382314 -0.569367 0.068173 2 6 0 -0.376607 0.019002 -0.899374 3 6 0 -0.376145 1.576463 -0.898307 4 6 0 -1.383791 2.164158 0.067663 5 6 0 -1.705664 1.503382 1.238879 6 6 0 -1.704823 0.091563 1.239096 7 1 0 -1.519056 -1.648350 0.015354 8 1 0 0.621167 -0.342445 -0.614768 9 1 0 0.621054 1.936907 -0.610422 10 1 0 -1.521318 3.243026 0.014578 11 1 0 -2.172949 2.042716 2.058945 12 1 0 -2.171273 -0.448084 2.059435 13 1 0 -0.549796 -0.373169 -1.910537 14 1 0 -0.546431 1.970043 -1.909391 15 6 0 -5.073077 0.798177 -0.116663 16 6 0 -3.209378 0.105417 -1.162495 17 6 0 -3.208897 1.489013 -1.162981 18 1 0 -5.371240 0.798859 0.935722 19 1 0 -2.881126 -0.549777 -1.957675 20 1 0 -2.880689 2.143042 -1.959179 21 1 0 -5.960407 0.797981 -0.773497 22 8 0 -4.276084 1.942363 -0.389150 23 8 0 -4.276677 -0.346572 -0.388066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514521 0.000000 3 C 2.559501 1.557461 0.000000 4 C 2.733526 2.559546 1.514541 0.000000 5 C 2.402373 2.922653 2.518040 1.382741 0.000000 6 C 1.382715 2.518427 2.922123 2.402284 1.411819 7 H 1.088895 2.218553 3.541248 3.815266 3.386037 8 H 2.128812 1.098726 2.181108 3.281560 3.501033 9 H 3.279540 2.181096 1.098728 2.128579 3.003577 10 H 3.815302 3.541186 2.218605 1.088892 2.135242 11 H 3.378055 4.009229 3.491595 2.145395 1.087081 12 H 2.145294 3.491926 4.008679 3.378030 2.167561 13 H 2.155661 1.098291 2.203595 3.323682 3.843995 14 H 3.325367 2.203528 1.098268 2.155829 3.387211 15 C 3.940314 4.824581 4.824714 3.938364 3.697874 16 C 2.303918 2.846276 3.203276 3.014046 3.159439 17 C 3.014809 3.201919 2.846433 2.302459 2.833522 18 H 4.305370 5.377928 5.377667 4.303175 3.744957 19 H 2.520096 2.777791 3.452258 3.702628 3.976824 20 H 3.703032 3.450385 2.778345 2.519769 3.466615 21 H 4.851492 5.639279 5.639644 4.849680 4.759210 22 O 3.858995 4.377850 3.950019 2.936534 3.074125 23 O 2.938558 3.950395 4.378647 3.857491 3.560812 6 7 8 9 10 6 C 0.000000 7 H 2.135263 0.000000 8 H 3.005895 2.585149 0.000000 9 H 3.497958 4.222052 2.279356 0.000000 10 H 3.385976 4.891376 4.223969 2.585793 0.000000 11 H 2.167554 4.269403 4.543657 3.865639 2.458619 12 H 1.087083 2.458514 3.867848 4.540199 4.269446 13 H 3.386776 2.504916 1.746745 2.897869 4.210319 14 H 3.844935 4.212292 2.896020 1.746837 2.504505 15 C 3.698989 4.316711 5.828683 5.827832 4.313873 16 C 2.833992 2.705589 3.895338 4.281512 3.752284 17 C 3.159917 3.753276 4.280674 3.895440 2.703910 18 H 3.746320 4.655667 6.294088 6.292321 4.652350 19 H 3.466172 2.637223 3.756654 4.501550 4.486002 20 H 3.977460 4.486366 4.499787 3.758170 2.636962 21 H 4.760204 5.131512 6.681533 6.681270 5.128822 22 O 3.562027 4.545113 5.408727 4.902138 3.073021 23 O 3.074743 3.076012 4.903089 5.408463 4.543053 11 12 13 14 15 11 H 0.000000 12 H 2.490800 0.000000 13 H 4.922186 4.288995 0.000000 14 H 4.289351 4.923314 2.343215 0.000000 15 C 3.833131 3.835236 5.005008 5.007761 0.000000 16 C 3.899357 3.429993 2.803923 3.335562 2.246565 17 C 3.429371 3.900381 3.331273 2.806642 2.246598 18 H 3.610800 3.613500 5.720242 5.722336 1.093809 19 H 4.832781 4.080613 2.338485 3.435495 3.164009 20 H 4.081211 4.833887 3.430270 2.341190 3.163873 21 H 4.890494 4.892414 5.651474 5.654655 1.103986 22 O 3.228997 4.017467 4.643440 4.027681 1.420777 23 O 4.015249 3.230060 4.025949 4.647135 1.420691 16 17 18 19 20 16 C 0.000000 17 C 1.383597 0.000000 18 H 3.091444 3.091375 0.000000 19 H 1.081360 2.212609 4.048609 0.000000 20 H 2.212388 1.081390 4.048472 2.692820 0.000000 21 H 2.863411 2.863570 1.807913 3.563804 3.563663 22 O 2.260597 1.393998 2.064524 3.258365 2.110069 23 O 1.393973 2.260535 2.064581 2.110101 3.258121 21 22 23 21 H 0.000000 22 O 2.072263 0.000000 23 O 2.072077 2.288935 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.105909 -1.366881 0.286641 2 6 0 2.082574 -0.777847 -0.709821 3 6 0 2.082746 0.779613 -0.708044 4 6 0 1.103852 1.366644 0.287445 5 6 0 0.816735 0.705260 1.467321 6 6 0 0.817874 -0.706559 1.466857 7 1 0 0.967895 -2.445869 0.237369 8 1 0 3.088370 -1.139205 -0.454879 9 1 0 3.087913 1.140145 -0.449473 10 1 0 0.964600 2.445505 0.238932 11 1 0 0.373684 1.244115 2.301039 12 1 0 0.375888 -1.246684 2.300322 13 1 0 1.879774 -1.169593 -1.715629 14 1 0 1.882687 1.173619 -1.713493 15 6 0 -2.588978 -0.000065 0.211173 16 6 0 -0.756732 -0.691935 -0.889393 17 6 0 -0.756551 0.691661 -0.889250 18 1 0 -2.856031 0.000069 1.271880 19 1 0 -0.451897 -1.346692 -1.694196 20 1 0 -0.452061 1.346127 -1.694461 21 1 0 -3.495260 -0.000155 -0.419254 22 8 0 -1.800589 1.144422 -0.084127 23 8 0 -1.800676 -1.144513 -0.084089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521676 0.9973204 0.9260011 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8385081789 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\gunny_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000877 0.001343 0.000340 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490577215 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052741 0.000093513 0.000101406 2 6 0.000032313 -0.000071208 -0.000003560 3 6 0.000034656 0.000068746 -0.000004632 4 6 -0.000020873 -0.000082170 0.000107520 5 6 -0.000069328 -0.000089827 -0.000101412 6 6 -0.000049306 0.000083561 -0.000120903 7 1 -0.000029615 -0.000007066 0.000048476 8 1 0.000007993 -0.000006213 -0.000017881 9 1 0.000008664 0.000006438 -0.000027898 10 1 -0.000031926 0.000007499 0.000042480 11 1 0.000011402 -0.000005878 0.000011297 12 1 0.000012784 0.000005429 0.000013027 13 1 0.000002030 -0.000018531 -0.000018523 14 1 -0.000007186 0.000019365 -0.000018283 15 6 0.000270191 0.000042844 -0.001213391 16 6 -0.000908642 0.000326571 0.000342468 17 6 -0.000848360 -0.000322905 0.000309038 18 1 0.000222171 -0.000011349 -0.000127962 19 1 0.000066457 -0.000007275 0.000050375 20 1 0.000080246 0.000010382 0.000059694 21 1 -0.000595324 0.000011338 0.000268623 22 8 0.000889600 -0.000160979 0.000148726 23 8 0.000974792 0.000107712 0.000151314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213391 RMS 0.000293885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000924252 RMS 0.000148427 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00190 0.00410 0.00435 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09533 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18601 0.18981 Eigenvalues --- 0.23126 0.25514 0.25782 0.25890 0.28657 Eigenvalues --- 0.29155 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31965 0.32745 0.33964 0.35270 0.35271 Eigenvalues --- 0.35972 0.36064 0.37266 0.38792 0.39083 Eigenvalues --- 0.41526 0.41592 0.43838 Eigenvectors required to have negative eigenvalues: R13 R4 D75 D73 D82 1 -0.56207 -0.56165 0.17450 -0.17446 -0.15644 D79 R21 D43 D10 D34 1 0.15627 0.12390 -0.11769 0.11763 0.11201 RFO step: Lambda0=5.442552733D-07 Lambda=-1.93955854D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00259512 RMS(Int)= 0.00000514 Iteration 2 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86203 0.00002 0.00000 0.00040 0.00040 2.86243 R2 2.61295 -0.00011 0.00000 0.00034 0.00034 2.61329 R3 2.05771 0.00001 0.00000 0.00007 0.00007 2.05778 R4 4.35377 -0.00004 0.00000 -0.00830 -0.00830 4.34547 R5 2.94318 0.00002 0.00000 0.00036 0.00036 2.94353 R6 2.07629 0.00001 0.00000 -0.00004 -0.00004 2.07626 R7 2.07547 0.00002 0.00000 0.00004 0.00004 2.07551 R8 2.86207 0.00002 0.00000 0.00003 0.00003 2.86209 R9 2.07630 0.00000 0.00000 0.00002 0.00002 2.07631 R10 2.07543 0.00002 0.00000 0.00015 0.00015 2.07558 R11 2.61300 -0.00009 0.00000 -0.00013 -0.00013 2.61287 R12 2.05771 0.00001 0.00000 0.00005 0.00005 2.05776 R13 4.35102 -0.00004 0.00000 0.00191 0.00191 4.35292 R14 2.66795 -0.00015 0.00000 -0.00073 -0.00072 2.66723 R15 2.05428 0.00000 0.00000 0.00003 0.00003 2.05432 R16 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R17 2.06700 -0.00019 0.00000 -0.00043 -0.00043 2.06656 R18 2.08623 0.00032 0.00000 0.00094 0.00094 2.08717 R19 2.68488 -0.00017 0.00000 -0.00018 -0.00018 2.68470 R20 2.68472 -0.00012 0.00000 -0.00041 -0.00041 2.68430 R21 2.61462 -0.00030 0.00000 -0.00040 -0.00040 2.61422 R22 2.04347 -0.00001 0.00000 0.00013 0.00013 2.04361 R23 2.63423 -0.00092 0.00000 -0.00216 -0.00216 2.63206 R24 2.04353 -0.00001 0.00000 -0.00009 -0.00009 2.04344 R25 2.63427 -0.00089 0.00000 -0.00327 -0.00327 2.63101 A1 2.10620 0.00005 0.00000 -0.00084 -0.00084 2.10535 A2 2.02345 -0.00002 0.00000 0.00013 0.00013 2.02357 A3 1.64243 0.00004 0.00000 0.00222 0.00222 1.64465 A4 2.07765 -0.00002 0.00000 -0.00068 -0.00068 2.07697 A5 1.69852 -0.00006 0.00000 0.00145 0.00145 1.69998 A6 1.73627 0.00001 0.00000 -0.00032 -0.00032 1.73595 A7 1.96952 -0.00005 0.00000 -0.00034 -0.00034 1.96918 A8 1.88572 0.00003 0.00000 -0.00003 -0.00003 1.88569 A9 1.92275 0.00001 0.00000 0.00013 0.00013 1.92288 A10 1.90553 0.00001 0.00000 0.00008 0.00008 1.90562 A11 1.93666 0.00002 0.00000 0.00000 0.00000 1.93665 A12 1.83819 -0.00002 0.00000 0.00020 0.00020 1.83839 A13 1.96956 -0.00005 0.00000 -0.00042 -0.00042 1.96913 A14 1.90552 0.00001 0.00000 -0.00003 -0.00002 1.90549 A15 1.93659 0.00002 0.00000 0.00021 0.00021 1.93680 A16 1.88538 0.00003 0.00000 0.00079 0.00079 1.88617 A17 1.92298 0.00001 0.00000 -0.00025 -0.00025 1.92274 A18 1.83835 -0.00002 0.00000 -0.00027 -0.00027 1.83808 A19 2.10560 0.00006 0.00000 0.00091 0.00090 2.10650 A20 2.02350 -0.00002 0.00000 0.00027 0.00027 2.02377 A21 1.64356 0.00004 0.00000 -0.00078 -0.00078 1.64278 A22 2.07758 -0.00002 0.00000 -0.00042 -0.00042 2.07716 A23 1.69923 -0.00006 0.00000 -0.00108 -0.00108 1.69815 A24 1.73590 0.00001 0.00000 0.00009 0.00009 1.73599 A25 2.06902 0.00000 0.00000 0.00015 0.00015 2.06917 A26 2.09664 0.00001 0.00000 0.00000 0.00000 2.09665 A27 2.09009 -0.00001 0.00000 0.00014 0.00014 2.09023 A28 2.06918 0.00001 0.00000 -0.00052 -0.00052 2.06866 A29 2.09651 0.00001 0.00000 0.00039 0.00039 2.09690 A30 2.09010 -0.00001 0.00000 0.00026 0.00026 2.09036 A31 1.93193 -0.00020 0.00000 -0.00228 -0.00228 1.92966 A32 1.91446 -0.00026 0.00000 -0.00269 -0.00270 1.91176 A33 1.91464 -0.00028 0.00000 -0.00235 -0.00236 1.91229 A34 1.91442 0.00035 0.00000 0.00363 0.00363 1.91805 A35 1.91427 0.00037 0.00000 0.00377 0.00377 1.91803 A36 1.87319 0.00002 0.00000 0.00001 0.00000 1.87320 A37 1.86795 0.00001 0.00000 0.00132 0.00131 1.86926 A38 1.54541 0.00000 0.00000 0.00134 0.00134 1.54675 A39 1.78796 -0.00024 0.00000 -0.00165 -0.00164 1.78631 A40 2.22123 0.00001 0.00000 -0.00117 -0.00117 2.22006 A41 1.90150 0.00015 0.00000 0.00011 0.00011 1.90161 A42 2.03140 -0.00005 0.00000 0.00038 0.00038 2.03177 A43 1.86849 0.00001 0.00000 -0.00112 -0.00113 1.86736 A44 1.54640 0.00000 0.00000 -0.00240 -0.00240 1.54400 A45 1.78726 -0.00023 0.00000 -0.00113 -0.00113 1.78613 A46 2.22077 0.00001 0.00000 0.00074 0.00073 2.22151 A47 1.90155 0.00013 0.00000 0.00057 0.00057 1.90212 A48 2.03127 -0.00004 0.00000 0.00125 0.00125 2.03252 A49 1.84835 -0.00020 0.00000 -0.00080 -0.00080 1.84755 A50 1.84842 -0.00021 0.00000 -0.00067 -0.00067 1.84775 D1 -0.54789 0.00001 0.00000 -0.00592 -0.00592 -0.55381 D2 1.56061 0.00002 0.00000 -0.00605 -0.00605 1.55456 D3 -2.72310 0.00001 0.00000 -0.00576 -0.00576 -2.72885 D4 3.00625 0.00001 0.00000 -0.00218 -0.00218 3.00407 D5 -1.16843 0.00001 0.00000 -0.00231 -0.00231 -1.17074 D6 0.83104 0.00001 0.00000 -0.00202 -0.00202 0.82902 D7 1.21514 -0.00002 0.00000 -0.00299 -0.00299 1.21215 D8 -2.95954 -0.00002 0.00000 -0.00312 -0.00312 -2.96267 D9 -0.96007 -0.00002 0.00000 -0.00283 -0.00283 -0.96290 D10 0.57962 0.00000 0.00000 0.00300 0.00300 0.58262 D11 -2.81183 0.00001 0.00000 0.00361 0.00361 -2.80822 D12 -2.98707 0.00001 0.00000 -0.00067 -0.00067 -2.98774 D13 -0.09534 0.00002 0.00000 -0.00005 -0.00005 -0.09540 D14 -1.15195 -0.00003 0.00000 -0.00035 -0.00035 -1.15230 D15 1.73978 -0.00002 0.00000 0.00026 0.00026 1.74005 D16 -1.12654 -0.00003 0.00000 -0.00160 -0.00160 -1.12815 D17 1.12030 -0.00002 0.00000 -0.00207 -0.00207 1.11823 D18 -3.12563 -0.00009 0.00000 -0.00151 -0.00151 -3.12714 D19 0.99687 0.00002 0.00000 -0.00179 -0.00179 0.99508 D20 -3.03947 0.00003 0.00000 -0.00225 -0.00225 -3.04173 D21 -1.00222 -0.00004 0.00000 -0.00169 -0.00169 -1.00391 D22 3.11176 -0.00002 0.00000 -0.00218 -0.00218 3.10957 D23 -0.92458 -0.00001 0.00000 -0.00265 -0.00265 -0.92723 D24 1.11267 -0.00008 0.00000 -0.00209 -0.00209 1.11058 D25 -0.00237 0.00000 0.00000 0.00596 0.00596 0.00360 D26 2.09438 0.00001 0.00000 0.00667 0.00667 2.10106 D27 -2.17023 0.00001 0.00000 0.00645 0.00645 -2.16379 D28 -2.09954 -0.00001 0.00000 0.00617 0.00617 -2.09337 D29 -0.00279 0.00000 0.00000 0.00688 0.00688 0.00409 D30 2.01578 0.00000 0.00000 0.00665 0.00665 2.02243 D31 2.16522 -0.00001 0.00000 0.00587 0.00587 2.17110 D32 -2.02121 0.00000 0.00000 0.00658 0.00658 -2.01463 D33 -0.00264 0.00000 0.00000 0.00636 0.00636 0.00371 D34 0.55165 -0.00002 0.00000 -0.00385 -0.00385 0.54780 D35 -3.00408 0.00000 0.00000 -0.00202 -0.00202 -3.00610 D36 -1.21280 0.00002 0.00000 -0.00227 -0.00227 -1.21506 D37 -1.55662 -0.00002 0.00000 -0.00410 -0.00410 -1.56071 D38 1.17084 -0.00001 0.00000 -0.00226 -0.00226 1.16857 D39 2.96212 0.00002 0.00000 -0.00251 -0.00251 2.95961 D40 2.72697 -0.00002 0.00000 -0.00408 -0.00408 2.72289 D41 -0.82877 -0.00001 0.00000 -0.00224 -0.00224 -0.83101 D42 0.96252 0.00002 0.00000 -0.00249 -0.00249 0.96002 D43 -0.58071 0.00000 0.00000 0.00071 0.00071 -0.58000 D44 2.81090 -0.00001 0.00000 -0.00060 -0.00060 2.81030 D45 2.98761 -0.00001 0.00000 -0.00135 -0.00135 2.98626 D46 0.09603 -0.00002 0.00000 -0.00267 -0.00266 0.09337 D47 1.15251 0.00002 0.00000 -0.00068 -0.00068 1.15183 D48 -1.73907 0.00001 0.00000 -0.00199 -0.00199 -1.74106 D49 1.12758 0.00004 0.00000 -0.00137 -0.00137 1.12620 D50 -1.11926 0.00002 0.00000 -0.00102 -0.00103 -1.12029 D51 3.12662 0.00008 0.00000 -0.00166 -0.00166 3.12497 D52 -0.99556 -0.00002 0.00000 -0.00197 -0.00197 -0.99752 D53 3.04079 -0.00003 0.00000 -0.00162 -0.00162 3.03917 D54 1.00349 0.00003 0.00000 -0.00225 -0.00225 1.00124 D55 -3.11048 0.00002 0.00000 -0.00126 -0.00126 -3.11173 D56 0.92587 0.00001 0.00000 -0.00091 -0.00091 0.92496 D57 -1.11143 0.00007 0.00000 -0.00154 -0.00154 -1.11297 D58 -0.00010 0.00000 0.00000 -0.00044 -0.00044 -0.00054 D59 -2.89277 -0.00001 0.00000 -0.00107 -0.00107 -2.89384 D60 2.89244 0.00001 0.00000 0.00085 0.00085 2.89329 D61 -0.00023 0.00000 0.00000 0.00022 0.00022 -0.00001 D62 2.37254 -0.00016 0.00000 -0.00139 -0.00139 2.37115 D63 -1.78521 -0.00035 0.00000 -0.00362 -0.00362 -1.78884 D64 0.29343 0.00030 0.00000 0.00293 0.00293 0.29636 D65 -2.37258 0.00015 0.00000 0.00314 0.00314 -2.36945 D66 1.78515 0.00033 0.00000 0.00506 0.00507 1.79021 D67 -0.29360 -0.00031 0.00000 -0.00140 -0.00140 -0.29499 D68 -0.00079 0.00000 0.00000 0.00220 0.00221 0.00142 D69 1.77257 0.00001 0.00000 -0.00161 -0.00161 1.77096 D70 -1.92156 0.00020 0.00000 0.00378 0.00378 -1.91778 D71 -1.77257 -0.00002 0.00000 -0.00015 -0.00015 -1.77272 D72 0.00078 0.00000 0.00000 -0.00396 -0.00396 -0.00318 D73 2.58984 0.00019 0.00000 0.00143 0.00143 2.59127 D74 1.92051 -0.00021 0.00000 0.00099 0.00099 1.92150 D75 -2.58932 -0.00020 0.00000 -0.00282 -0.00282 -2.59214 D76 -0.00026 -0.00001 0.00000 0.00256 0.00257 0.00230 D77 2.15691 0.00015 0.00000 0.00008 0.00008 2.15698 D78 0.18247 0.00020 0.00000 -0.00068 -0.00067 0.18180 D79 -2.47494 0.00002 0.00000 0.00086 0.00087 -2.47407 D80 -2.15678 -0.00015 0.00000 -0.00178 -0.00178 -2.15856 D81 -0.18204 -0.00019 0.00000 -0.00335 -0.00336 -0.18540 D82 2.47432 -0.00001 0.00000 0.00122 0.00122 2.47554 Item Value Threshold Converged? Maximum Force 0.000924 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.011632 0.001800 NO RMS Displacement 0.002595 0.001200 NO Predicted change in Energy=-9.435339D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386121 -0.568357 0.066753 2 6 0 -0.376541 0.018514 -0.897995 3 6 0 -0.376825 1.576163 -0.899481 4 6 0 -1.383046 2.164379 0.067678 5 6 0 -1.706260 1.503674 1.238482 6 6 0 -1.707595 0.092239 1.238359 7 1 0 -1.524044 -1.647231 0.014061 8 1 0 0.620152 -0.342064 -0.608613 9 1 0 0.620983 1.937532 -0.614843 10 1 0 -1.520291 3.243329 0.014959 11 1 0 -2.171880 2.043669 2.059081 12 1 0 -2.174185 -0.447133 2.058798 13 1 0 -0.545587 -0.375401 -1.909204 14 1 0 -0.549765 1.968247 -1.910782 15 6 0 -5.071013 0.796427 -0.117660 16 6 0 -3.208192 0.106232 -1.163208 17 6 0 -3.209638 1.489615 -1.162859 18 1 0 -5.365247 0.795542 0.935592 19 1 0 -2.879478 -0.547058 -1.959857 20 1 0 -2.880153 2.145185 -1.957193 21 1 0 -5.962637 0.797120 -0.769495 22 8 0 -4.274076 1.941203 -0.387325 23 8 0 -4.274083 -0.347480 -0.389909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514731 0.000000 3 C 2.559542 1.557650 0.000000 4 C 2.732738 2.559358 1.514555 0.000000 5 C 2.401823 2.922052 2.518638 1.382671 0.000000 6 C 1.382893 2.518164 2.922899 2.401997 1.411436 7 H 1.088930 2.218855 3.541320 3.814594 3.385353 8 H 2.128958 1.098707 2.181321 3.279090 3.497242 9 H 3.282152 2.181251 1.098738 2.129184 3.006510 10 H 3.814399 3.541339 2.218819 1.088921 2.134945 11 H 3.377790 4.008590 3.491973 2.145347 1.087097 12 H 2.145690 3.491558 4.009445 3.377937 2.167377 13 H 2.155954 1.098312 2.203775 3.325641 3.845259 14 H 3.323327 2.203906 1.098348 2.155721 3.386912 15 C 3.933837 4.822047 4.822306 3.937860 3.696062 16 C 2.299525 2.845396 3.201076 3.013670 3.158600 17 C 3.012044 3.203237 2.846347 2.303468 2.833157 18 H 4.295177 5.371499 5.372264 4.299408 3.739168 19 H 2.517482 2.777069 3.449020 3.701635 3.976344 20 H 3.700243 3.451478 2.776544 2.518294 3.464375 21 H 4.848540 5.641561 5.641375 4.852104 4.758985 22 O 3.852838 4.375876 3.947673 2.935113 3.070563 23 O 2.932175 3.947523 4.375922 3.857061 3.559795 6 7 8 9 10 6 C 0.000000 7 H 2.135030 0.000000 8 H 3.003053 2.586264 0.000000 9 H 3.501676 4.224593 2.279605 0.000000 10 H 3.385433 4.890562 4.222012 2.585887 0.000000 11 H 2.167308 4.269021 4.539136 3.867973 2.458086 12 H 1.087083 2.458428 3.864510 4.544001 4.269001 13 H 3.387640 2.504772 1.746882 2.895844 4.212797 14 H 3.844095 4.210217 2.898602 1.746727 2.505241 15 C 3.694218 4.309269 5.824651 5.826502 4.314225 16 C 2.831874 2.701286 3.894196 4.279830 3.752128 17 C 3.158265 3.750490 4.281300 3.895460 2.704933 18 H 3.736939 4.644480 6.285198 6.288317 4.650044 19 H 3.465630 2.635135 3.757032 4.498386 4.484900 20 H 3.975051 4.484116 4.500802 3.755393 2.635247 21 H 4.757491 5.127370 6.682570 6.683451 5.131642 22 O 3.556450 4.538793 5.405159 4.900345 3.072571 23 O 3.071069 3.068429 4.899122 5.406806 4.543259 11 12 13 14 15 11 H 0.000000 12 H 2.490803 0.000000 13 H 4.923821 4.289816 0.000000 14 H 4.289144 4.922436 2.343652 0.000000 15 C 3.833899 3.830800 5.006225 5.003012 0.000000 16 C 3.900096 3.428806 2.806768 3.330645 2.244915 17 C 3.429987 3.899004 3.336538 2.804176 2.244474 18 H 3.607996 3.603985 5.717788 5.715413 1.093579 19 H 4.833676 4.081301 2.340743 3.428809 3.162510 20 H 4.079511 4.831841 3.435965 2.337556 3.162735 21 H 4.891274 4.888741 5.658461 5.654490 1.104484 22 O 3.227170 4.012133 4.645901 4.023946 1.420683 23 O 4.016765 3.227332 4.026254 4.641787 1.420472 16 17 18 19 20 16 C 0.000000 17 C 1.383384 0.000000 18 H 3.087555 3.087374 0.000000 19 H 1.081430 2.211843 4.045399 0.000000 20 H 2.212544 1.081341 4.045421 2.692245 0.000000 21 H 2.866933 2.865883 1.806710 3.567864 3.567858 22 O 2.259474 1.392268 2.062354 3.257178 2.109292 23 O 1.392828 2.259516 2.062545 2.109382 3.257729 21 22 23 21 H 0.000000 22 O 2.075143 0.000000 23 O 2.074949 2.288685 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100858 -1.366032 0.288485 2 6 0 2.082146 -0.781167 -0.706209 3 6 0 2.082671 0.776477 -0.709990 4 6 0 1.105453 1.366700 0.285278 5 6 0 0.816216 0.707899 1.465999 6 6 0 0.814106 -0.703533 1.468002 7 1 0 0.960865 -2.444900 0.241440 8 1 0 3.086670 -1.141910 -0.445531 9 1 0 3.088565 1.137674 -0.455155 10 1 0 0.967316 2.445653 0.234994 11 1 0 0.375060 1.249368 2.299049 12 1 0 0.371387 -1.241430 2.302518 13 1 0 1.883419 -1.176461 -1.711465 14 1 0 1.880477 1.167184 -1.716387 15 6 0 -2.587102 0.000654 0.209769 16 6 0 -0.755995 -0.692168 -0.888725 17 6 0 -0.756674 0.691215 -0.890379 18 1 0 -2.850444 0.001483 1.271167 19 1 0 -0.451049 -1.346817 -1.693669 20 1 0 -0.450175 1.345428 -1.694968 21 1 0 -3.497386 0.000919 -0.415744 22 8 0 -1.797756 1.144564 -0.084753 23 8 0 -1.799090 -1.144121 -0.083950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528467 0.9986168 0.9271204 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0800805740 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\gunny_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000881 0.000180 0.000343 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490585664 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037876 0.000006144 0.000049138 2 6 -0.000050722 -0.000015560 -0.000009699 3 6 0.000019644 -0.000001630 -0.000010306 4 6 -0.000049635 0.000032413 -0.000023113 5 6 0.000018862 0.000009186 0.000032257 6 6 -0.000010689 -0.000030370 -0.000036285 7 1 -0.000005875 0.000001321 0.000003976 8 1 0.000001073 -0.000004239 -0.000003205 9 1 -0.000007464 0.000006143 0.000000651 10 1 0.000025209 0.000005223 0.000022682 11 1 -0.000012818 -0.000000738 -0.000010001 12 1 -0.000027812 0.000004396 -0.000015913 13 1 -0.000004243 0.000003443 -0.000001396 14 1 -0.000002036 -0.000005348 0.000004186 15 6 -0.000130020 0.000028870 0.000119531 16 6 -0.000014888 0.000024094 -0.000199356 17 6 0.000226616 -0.000040625 -0.000091099 18 1 -0.000031166 -0.000012598 0.000028074 19 1 0.000026514 0.000003231 0.000006691 20 1 0.000001445 -0.000016346 -0.000024684 21 1 0.000018491 0.000009512 -0.000029137 22 8 -0.000109658 -0.000048863 0.000085513 23 8 0.000081298 0.000042340 0.000101495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226616 RMS 0.000053441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196156 RMS 0.000027841 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03890 -0.00078 0.00220 0.00407 0.00482 Eigenvalues --- 0.01344 0.01452 0.01499 0.01610 0.02305 Eigenvalues --- 0.02370 0.02528 0.02852 0.03211 0.03493 Eigenvalues --- 0.03607 0.04080 0.04362 0.04644 0.05187 Eigenvalues --- 0.05189 0.05475 0.07191 0.07200 0.07503 Eigenvalues --- 0.07543 0.07946 0.08524 0.09179 0.09436 Eigenvalues --- 0.09588 0.10170 0.10659 0.10958 0.11805 Eigenvalues --- 0.11868 0.12630 0.14564 0.18600 0.18979 Eigenvalues --- 0.23122 0.25513 0.25799 0.25891 0.28658 Eigenvalues --- 0.29161 0.29885 0.30412 0.31510 0.31911 Eigenvalues --- 0.31971 0.32758 0.33977 0.35270 0.35271 Eigenvalues --- 0.35972 0.36064 0.37480 0.38792 0.39127 Eigenvalues --- 0.41528 0.41592 0.43838 Eigenvectors required to have negative eigenvalues: R13 R4 D75 D73 D82 1 -0.56363 -0.56168 0.17393 -0.17383 -0.15665 D79 R21 D43 D10 D69 1 0.15617 0.12337 -0.11784 0.11658 0.11306 RFO step: Lambda0=1.353578298D-09 Lambda=-7.76865931D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06153304 RMS(Int)= 0.00233116 Iteration 2 RMS(Cart)= 0.00288213 RMS(Int)= 0.00062933 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00062933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86243 -0.00002 0.00000 0.00025 0.00023 2.86265 R2 2.61329 -0.00003 0.00000 -0.00078 -0.00065 2.61264 R3 2.05778 0.00000 0.00000 -0.00040 -0.00040 2.05738 R4 4.34547 -0.00003 0.00000 -0.04818 -0.04820 4.29728 R5 2.94353 0.00003 0.00000 0.00091 0.00080 2.94433 R6 2.07626 0.00000 0.00000 0.00041 0.00041 2.07666 R7 2.07551 0.00000 0.00000 -0.00185 -0.00185 2.07366 R8 2.86209 0.00001 0.00000 -0.00109 -0.00114 2.86095 R9 2.07631 0.00000 0.00000 -0.00038 -0.00038 2.07593 R10 2.07558 -0.00001 0.00000 0.00131 0.00131 2.07689 R11 2.61287 0.00001 0.00000 -0.00046 -0.00036 2.61251 R12 2.05776 0.00000 0.00000 0.00040 0.00040 2.05817 R13 4.35292 -0.00002 0.00000 0.03096 0.03089 4.38382 R14 2.66723 0.00001 0.00000 0.00058 0.00083 2.66805 R15 2.05432 0.00000 0.00000 -0.00032 -0.00032 2.05399 R16 2.05429 0.00000 0.00000 -0.00018 -0.00018 2.05411 R17 2.06656 0.00003 0.00000 0.00117 0.00117 2.06774 R18 2.08717 0.00000 0.00000 0.00071 0.00071 2.08788 R19 2.68470 0.00002 0.00000 0.00056 0.00084 2.68554 R20 2.68430 0.00006 0.00000 -0.00071 -0.00037 2.68393 R21 2.61422 -0.00007 0.00000 -0.00184 -0.00236 2.61185 R22 2.04361 0.00000 0.00000 0.00059 0.00059 2.04420 R23 2.63206 0.00008 0.00000 0.01293 0.01286 2.64492 R24 2.04344 0.00001 0.00000 -0.00037 -0.00037 2.04307 R25 2.63101 0.00020 0.00000 0.00727 0.00710 2.63811 A1 2.10535 0.00001 0.00000 -0.01653 -0.01778 2.08757 A2 2.02357 0.00001 0.00000 0.00505 0.00579 2.02937 A3 1.64465 -0.00001 0.00000 0.03001 0.02953 1.67419 A4 2.07697 -0.00001 0.00000 -0.00028 -0.00021 2.07676 A5 1.69998 -0.00001 0.00000 0.00911 0.00961 1.70959 A6 1.73595 0.00000 0.00000 -0.01122 -0.01109 1.72487 A7 1.96918 0.00000 0.00000 0.00192 -0.00181 1.96737 A8 1.88569 0.00000 0.00000 -0.01092 -0.00990 1.87580 A9 1.92288 0.00000 0.00000 0.00704 0.00832 1.93120 A10 1.90562 0.00000 0.00000 -0.00090 0.00023 1.90584 A11 1.93665 0.00000 0.00000 -0.00211 -0.00107 1.93558 A12 1.83839 0.00000 0.00000 0.00480 0.00425 1.84265 A13 1.96913 -0.00001 0.00000 -0.00205 -0.00567 1.96347 A14 1.90549 0.00001 0.00000 0.00162 0.00285 1.90834 A15 1.93680 0.00000 0.00000 0.00125 0.00214 1.93894 A16 1.88617 0.00000 0.00000 0.01154 0.01267 1.89885 A17 1.92274 0.00000 0.00000 -0.00766 -0.00655 1.91618 A18 1.83808 0.00000 0.00000 -0.00443 -0.00496 1.83312 A19 2.10650 0.00000 0.00000 0.01907 0.01763 2.12413 A20 2.02377 0.00001 0.00000 -0.00301 -0.00220 2.02157 A21 1.64278 -0.00001 0.00000 -0.02654 -0.02704 1.61574 A22 2.07716 -0.00001 0.00000 -0.00334 -0.00324 2.07392 A23 1.69815 -0.00002 0.00000 -0.01982 -0.01926 1.67889 A24 1.73599 0.00002 0.00000 0.01650 0.01673 1.75272 A25 2.06917 -0.00001 0.00000 0.00399 0.00322 2.07239 A26 2.09665 0.00000 0.00000 -0.00584 -0.00551 2.09114 A27 2.09023 0.00001 0.00000 -0.00075 -0.00036 2.08987 A28 2.06866 0.00001 0.00000 -0.00354 -0.00427 2.06438 A29 2.09690 -0.00001 0.00000 0.00310 0.00346 2.10036 A30 2.09036 -0.00001 0.00000 -0.00004 0.00034 2.09071 A31 1.92966 0.00000 0.00000 0.00304 0.00303 1.93269 A32 1.91176 0.00005 0.00000 0.00309 0.00309 1.91485 A33 1.91229 0.00004 0.00000 0.00458 0.00454 1.91683 A34 1.91805 0.00000 0.00000 -0.00204 -0.00200 1.91605 A35 1.91803 0.00001 0.00000 -0.00077 -0.00070 1.91733 A36 1.87320 -0.00010 0.00000 -0.00818 -0.00829 1.86491 A37 1.86926 0.00001 0.00000 0.00908 0.00787 1.87713 A38 1.54675 0.00000 0.00000 0.02464 0.02510 1.57185 A39 1.78631 -0.00005 0.00000 -0.03506 -0.03444 1.75187 A40 2.22006 0.00001 0.00000 -0.00153 -0.00195 2.21811 A41 1.90161 -0.00001 0.00000 -0.00205 -0.00196 1.89965 A42 2.03177 0.00003 0.00000 0.00176 0.00210 2.03388 A43 1.86736 0.00002 0.00000 -0.00726 -0.00843 1.85893 A44 1.54400 0.00002 0.00000 -0.01410 -0.01358 1.53042 A45 1.78613 -0.00002 0.00000 0.00530 0.00601 1.79214 A46 2.22151 -0.00001 0.00000 0.00780 0.00757 2.22908 A47 1.90212 -0.00004 0.00000 -0.00516 -0.00513 1.89699 A48 2.03252 0.00004 0.00000 0.00726 0.00731 2.03984 A49 1.84755 0.00007 0.00000 0.00194 0.00117 1.84873 A50 1.84775 0.00009 0.00000 0.00113 0.00063 1.84838 D1 -0.55381 0.00002 0.00000 -0.11772 -0.11765 -0.67146 D2 1.55456 0.00001 0.00000 -0.12512 -0.12519 1.42937 D3 -2.72885 0.00001 0.00000 -0.12175 -0.12129 -2.85014 D4 3.00407 0.00000 0.00000 -0.08787 -0.08802 2.91605 D5 -1.17074 0.00000 0.00000 -0.09527 -0.09556 -1.26630 D6 0.82902 0.00000 0.00000 -0.09190 -0.09166 0.73737 D7 1.21215 0.00000 0.00000 -0.09162 -0.09208 1.12007 D8 -2.96267 0.00000 0.00000 -0.09902 -0.09962 -3.06228 D9 -0.96290 0.00000 0.00000 -0.09565 -0.09571 -1.05861 D10 0.58262 -0.00002 0.00000 0.01737 0.01673 0.59935 D11 -2.80822 -0.00003 0.00000 0.01517 0.01465 -2.79357 D12 -2.98774 0.00000 0.00000 -0.01230 -0.01246 -3.00020 D13 -0.09540 0.00000 0.00000 -0.01449 -0.01454 -0.10994 D14 -1.15230 0.00000 0.00000 -0.02005 -0.01973 -1.17203 D15 1.74005 -0.00001 0.00000 -0.02224 -0.02181 1.71823 D16 -1.12815 -0.00001 0.00000 -0.04577 -0.04502 -1.17317 D17 1.11823 0.00000 0.00000 -0.03621 -0.03541 1.08283 D18 -3.12714 0.00002 0.00000 -0.03158 -0.03081 3.12524 D19 0.99508 0.00000 0.00000 -0.05520 -0.05522 0.93986 D20 -3.04173 0.00001 0.00000 -0.04563 -0.04560 -3.08733 D21 -1.00391 0.00003 0.00000 -0.04101 -0.04101 -1.04492 D22 3.10957 -0.00001 0.00000 -0.05583 -0.05567 3.05390 D23 -0.92723 -0.00001 0.00000 -0.04627 -0.04606 -0.97329 D24 1.11058 0.00002 0.00000 -0.04164 -0.04146 1.06912 D25 0.00360 -0.00001 0.00000 0.15797 0.15778 0.16137 D26 2.10106 -0.00001 0.00000 0.17234 0.17208 2.27314 D27 -2.16379 0.00000 0.00000 0.16864 0.16897 -1.99482 D28 -2.09337 0.00000 0.00000 0.17115 0.17125 -1.92212 D29 0.00409 0.00000 0.00000 0.18552 0.18555 0.18964 D30 2.02243 0.00000 0.00000 0.18182 0.18244 2.20487 D31 2.17110 0.00000 0.00000 0.16706 0.16656 2.33766 D32 -2.01463 0.00000 0.00000 0.18143 0.18087 -1.83376 D33 0.00371 0.00000 0.00000 0.17773 0.17775 0.18147 D34 0.54780 -0.00001 0.00000 -0.12390 -0.12384 0.42396 D35 -3.00610 -0.00001 0.00000 -0.09211 -0.09173 -3.09783 D36 -1.21506 0.00002 0.00000 -0.08773 -0.08710 -1.30217 D37 -1.56071 -0.00001 0.00000 -0.13255 -0.13252 -1.69323 D38 1.16857 -0.00001 0.00000 -0.10076 -0.10041 1.06817 D39 2.95961 0.00001 0.00000 -0.09638 -0.09578 2.86383 D40 2.72289 -0.00001 0.00000 -0.12963 -0.13011 2.59277 D41 -0.83101 -0.00001 0.00000 -0.09784 -0.09801 -0.92902 D42 0.96002 0.00001 0.00000 -0.09346 -0.09338 0.86665 D43 -0.58000 0.00001 0.00000 0.02392 0.02465 -0.55535 D44 2.81030 0.00002 0.00000 0.03571 0.03631 2.84661 D45 2.98626 0.00000 0.00000 -0.00913 -0.00883 2.97743 D46 0.09337 0.00001 0.00000 0.00267 0.00283 0.09620 D47 1.15183 -0.00002 0.00000 -0.01554 -0.01594 1.13589 D48 -1.74106 0.00000 0.00000 -0.00375 -0.00428 -1.74534 D49 1.12620 0.00000 0.00000 -0.04769 -0.04834 1.07786 D50 -1.12029 0.00000 0.00000 -0.04926 -0.04984 -1.17013 D51 3.12497 -0.00004 0.00000 -0.05388 -0.05466 3.07031 D52 -0.99752 0.00000 0.00000 -0.05875 -0.05877 -1.05629 D53 3.03917 0.00000 0.00000 -0.06032 -0.06026 2.97891 D54 1.00124 -0.00004 0.00000 -0.06494 -0.06508 0.93616 D55 -3.11173 0.00001 0.00000 -0.05399 -0.05414 3.11731 D56 0.92496 0.00001 0.00000 -0.05557 -0.05564 0.86932 D57 -1.11297 -0.00003 0.00000 -0.06018 -0.06045 -1.17342 D58 -0.00054 0.00001 0.00000 0.02734 0.02739 0.02685 D59 -2.89384 0.00002 0.00000 0.02907 0.02900 -2.86484 D60 2.89329 0.00000 0.00000 0.01485 0.01499 2.90827 D61 -0.00001 0.00000 0.00000 0.01658 0.01659 0.01658 D62 2.37115 -0.00001 0.00000 0.04552 0.04555 2.41671 D63 -1.78884 0.00003 0.00000 0.04998 0.05003 -1.73881 D64 0.29636 -0.00002 0.00000 0.04307 0.04322 0.33958 D65 -2.36945 -0.00002 0.00000 -0.02638 -0.02636 -2.39581 D66 1.79021 -0.00005 0.00000 -0.03262 -0.03263 1.75759 D67 -0.29499 0.00000 0.00000 -0.02489 -0.02497 -0.31997 D68 0.00142 0.00000 0.00000 0.06696 0.06703 0.06845 D69 1.77096 0.00003 0.00000 0.04561 0.04520 1.81616 D70 -1.91778 0.00003 0.00000 0.06666 0.06640 -1.85138 D71 -1.77272 -0.00001 0.00000 0.02703 0.02750 -1.74522 D72 -0.00318 0.00002 0.00000 0.00568 0.00566 0.00249 D73 2.59127 0.00002 0.00000 0.02672 0.02687 2.61814 D74 1.92150 -0.00006 0.00000 0.03004 0.03031 1.95181 D75 -2.59214 -0.00003 0.00000 0.00869 0.00848 -2.58366 D76 0.00230 -0.00003 0.00000 0.02974 0.02968 0.03199 D77 2.15698 0.00001 0.00000 -0.00889 -0.00955 2.14744 D78 0.18180 0.00003 0.00000 -0.00194 -0.00190 0.17990 D79 -2.47407 -0.00001 0.00000 0.00172 0.00185 -2.47222 D80 -2.15856 0.00002 0.00000 -0.03730 -0.03650 -2.19506 D81 -0.18540 0.00002 0.00000 -0.04498 -0.04517 -0.23056 D82 2.47554 0.00000 0.00000 -0.02575 -0.02592 2.44962 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.294894 0.001800 NO RMS Displacement 0.061467 0.001200 NO Predicted change in Energy=-2.255266D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424372 -0.562136 0.055346 2 6 0 -0.355241 0.003075 -0.856940 3 6 0 -0.397338 1.558249 -0.942076 4 6 0 -1.343448 2.168456 0.070135 5 6 0 -1.682575 1.509385 1.237129 6 6 0 -1.741365 0.098769 1.227594 7 1 0 -1.592872 -1.635918 -0.007134 8 1 0 0.619185 -0.310687 -0.457345 9 1 0 0.610908 1.959392 -0.770894 10 1 0 -1.447113 3.251895 0.029783 11 1 0 -2.128848 2.062106 2.059774 12 1 0 -2.245875 -0.426162 2.034726 13 1 0 -0.422288 -0.445641 -1.856092 14 1 0 -0.668853 1.891795 -1.953470 15 6 0 -5.065860 0.759398 -0.107730 16 6 0 -3.191900 0.141540 -1.190389 17 6 0 -3.216983 1.522362 -1.135673 18 1 0 -5.380493 0.702207 0.938696 19 1 0 -2.856500 -0.472642 -2.015286 20 1 0 -2.910276 2.220334 -1.902249 21 1 0 -5.943024 0.790803 -0.778782 22 8 0 -4.267257 1.918152 -0.305514 23 8 0 -4.253133 -0.360385 -0.428269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514850 0.000000 3 C 2.558453 1.558071 0.000000 4 C 2.731831 2.554388 1.513952 0.000000 5 C 2.398850 2.901019 2.530446 1.382482 0.000000 6 C 1.382550 2.505151 2.940061 2.404507 1.411873 7 H 1.088716 2.222656 3.536399 3.813324 3.383662 8 H 2.121839 1.098922 2.182019 3.205669 3.388511 9 H 3.344120 2.183580 1.098536 2.137884 3.081352 10 H 3.814184 3.540238 2.216974 1.089134 2.132948 11 H 3.376488 3.986542 3.501872 2.141688 1.086925 12 H 2.147394 3.481448 4.026950 3.377282 2.167905 13 H 2.161328 1.097336 2.202639 3.375261 3.870202 14 H 3.260050 2.206352 1.099040 2.150953 3.369538 15 C 3.877304 4.829418 4.809303 3.984148 3.717222 16 C 2.274021 2.859544 3.142976 3.018954 3.168896 17 C 2.996183 3.251998 2.826511 2.319816 2.825732 18 H 4.246148 5.382031 5.394622 4.382010 3.796735 19 H 2.519229 2.797207 3.365081 3.689675 3.985565 20 H 3.712443 3.540779 2.770405 2.519512 3.445053 21 H 4.790035 5.643576 5.600917 4.875930 4.767776 22 O 3.789993 4.390383 3.938402 2.958449 3.037666 23 O 2.876887 3.938201 4.337316 3.887121 3.588503 6 7 8 9 10 6 C 0.000000 7 H 2.134418 0.000000 8 H 2.928970 2.617656 0.000000 9 H 3.604034 4.285584 2.291646 0.000000 10 H 3.385785 4.890124 4.147152 2.558730 0.000000 11 H 2.167340 4.270218 4.417887 3.940749 2.449740 12 H 1.086989 2.461527 3.798989 4.660856 4.264495 13 H 3.397862 2.491119 1.749107 2.833607 4.275343 14 H 3.805836 4.133617 2.957762 1.743802 2.527617 15 C 3.643047 4.220107 5.795434 5.839989 4.396224 16 C 2.820021 2.667647 3.907202 4.235789 3.769271 17 C 3.128753 3.726401 4.305390 3.869989 2.735327 18 H 3.700116 4.550549 6.242678 6.356108 4.774779 19 H 3.476536 2.642469 3.812322 4.414320 4.476701 20 H 3.957690 4.494184 4.577217 3.707667 2.633953 21 H 4.707271 5.040659 6.661771 6.657304 5.188831 22 O 3.469972 4.457889 5.372904 4.900487 3.137596 23 O 3.043301 2.980155 4.872658 5.399783 4.596969 11 12 13 14 15 11 H 0.000000 12 H 2.491145 0.000000 13 H 4.953297 4.297012 0.000000 14 H 4.273958 4.875000 2.352420 0.000000 15 C 3.875714 3.734700 5.106040 4.901301 0.000000 16 C 3.922016 3.408609 2.908382 3.164087 2.250695 17 C 3.418515 3.845936 3.493187 2.701525 2.248806 18 H 3.698558 3.507183 5.806220 5.655024 1.094199 19 H 4.853920 4.096049 2.439561 3.221828 3.168275 20 H 4.041447 4.790109 3.646867 2.265952 3.162464 21 H 4.921540 4.802681 5.759159 5.514431 1.104860 22 O 3.191881 3.880531 4.772378 3.957899 1.421125 23 O 4.070799 3.178011 4.089171 4.499512 1.420276 16 17 18 19 20 16 C 0.000000 17 C 1.382133 0.000000 18 H 3.104399 3.107481 0.000000 19 H 1.081743 2.209911 4.059165 0.000000 20 H 2.215275 1.081144 4.059267 2.695884 0.000000 21 H 2.856510 2.844969 1.809426 3.556946 3.536000 22 O 2.257376 1.396026 2.065399 3.260284 2.117138 23 O 1.399633 2.262468 2.066068 2.117028 3.261287 21 22 23 21 H 0.000000 22 O 2.074390 0.000000 23 O 2.074567 2.281885 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.045021 -1.356228 0.333069 2 6 0 2.099119 -0.837521 -0.623274 3 6 0 2.070243 0.713633 -0.767058 4 6 0 1.152752 1.371937 0.241355 5 6 0 0.833176 0.761458 1.439871 6 6 0 0.760500 -0.647798 1.485727 7 1 0 0.864764 -2.429774 0.315500 8 1 0 3.079065 -1.146077 -0.233239 9 1 0 3.085880 1.110356 -0.633368 10 1 0 1.058741 2.454082 0.161744 11 1 0 0.410619 1.349820 2.250229 12 1 0 0.268920 -1.136221 2.323186 13 1 0 2.005605 -1.323277 -1.602785 14 1 0 1.779643 1.011215 -1.784351 15 6 0 -2.586187 -0.003543 0.198713 16 6 0 -0.742752 -0.681963 -0.899977 17 6 0 -0.753214 0.700129 -0.897728 18 1 0 -2.878106 -0.017469 1.253161 19 1 0 -0.431683 -1.330655 -1.707815 20 1 0 -0.456801 1.365090 -1.697003 21 1 0 -3.477653 0.011501 -0.453803 22 8 0 -1.780951 1.138340 -0.060701 23 8 0 -1.791666 -1.143242 -0.096254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9589620 1.0039321 0.9318622 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.8686668445 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\gunny_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.015055 0.002509 0.004476 Ang= 1.82 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490285780 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000716321 -0.000460728 -0.000233111 2 6 0.000240948 0.000866401 -0.000090860 3 6 0.000236865 -0.000969131 -0.000021777 4 6 -0.000025936 0.000325172 0.000291386 5 6 0.000090734 -0.000326930 -0.000440097 6 6 -0.000503937 0.000667183 0.000517111 7 1 0.000059017 -0.000035873 -0.000110912 8 1 0.000180262 0.000234430 -0.000280047 9 1 0.000128201 -0.000312787 0.000477174 10 1 -0.000218880 -0.000037537 -0.000198238 11 1 0.000276435 0.000027521 0.000235094 12 1 0.000153749 0.000054594 0.000098792 13 1 -0.000289832 0.000111469 -0.000187645 14 1 0.000332664 -0.000103732 -0.000141188 15 6 0.002609498 -0.000028857 -0.002456438 16 6 -0.002133707 -0.001201682 0.002414119 17 6 -0.003169908 0.000885040 0.002622348 18 1 0.000621569 0.000118071 -0.000500638 19 1 -0.000529505 -0.000148601 0.000103656 20 1 -0.000204342 0.000155101 0.000240251 21 1 -0.000190013 -0.000088852 0.000418571 22 8 0.001087055 0.000936513 -0.001469010 23 8 0.000532743 -0.000666786 -0.001288540 ------------------------------------------------------------------- Cartesian Forces: Max 0.003169908 RMS 0.000896080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003395897 RMS 0.000548503 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00076 0.00220 0.00407 0.00484 Eigenvalues --- 0.01344 0.01452 0.01499 0.01611 0.02304 Eigenvalues --- 0.02370 0.02528 0.02854 0.03213 0.03492 Eigenvalues --- 0.03602 0.04078 0.04362 0.04642 0.05185 Eigenvalues --- 0.05187 0.05473 0.07194 0.07198 0.07503 Eigenvalues --- 0.07544 0.07946 0.08523 0.09165 0.09424 Eigenvalues --- 0.09599 0.10164 0.10658 0.10960 0.11798 Eigenvalues --- 0.11859 0.12614 0.14545 0.18522 0.18968 Eigenvalues --- 0.23048 0.25500 0.25727 0.25826 0.28626 Eigenvalues --- 0.29042 0.29881 0.30409 0.31505 0.31908 Eigenvalues --- 0.31953 0.32760 0.33980 0.35270 0.35271 Eigenvalues --- 0.35971 0.36064 0.37539 0.38792 0.39146 Eigenvalues --- 0.41501 0.41556 0.43832 Eigenvectors required to have negative eigenvalues: R13 R4 D75 D73 D79 1 0.56282 0.56220 -0.17443 0.17375 -0.15717 D82 R21 D43 D10 D69 1 0.15579 -0.12315 0.11926 -0.11532 -0.11521 RFO step: Lambda0=5.536379480D-07 Lambda=-4.63340713D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03826238 RMS(Int)= 0.00091808 Iteration 2 RMS(Cart)= 0.00112729 RMS(Int)= 0.00024795 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00024795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86265 0.00031 0.00000 0.00009 0.00008 2.86273 R2 2.61264 0.00075 0.00000 0.00107 0.00111 2.61375 R3 2.05738 0.00003 0.00000 0.00025 0.00025 2.05762 R4 4.29728 0.00054 0.00000 0.03284 0.03286 4.33013 R5 2.94433 -0.00124 0.00000 -0.00184 -0.00189 2.94244 R6 2.07666 -0.00001 0.00000 -0.00025 -0.00025 2.07641 R7 2.07366 0.00014 0.00000 0.00130 0.00130 2.07497 R8 2.86095 0.00044 0.00000 0.00138 0.00135 2.86231 R9 2.07593 0.00008 0.00000 0.00029 0.00029 2.07622 R10 2.07689 0.00002 0.00000 -0.00081 -0.00081 2.07608 R11 2.61251 -0.00011 0.00000 0.00040 0.00045 2.61296 R12 2.05817 -0.00001 0.00000 -0.00027 -0.00027 2.05790 R13 4.38382 0.00050 0.00000 -0.01937 -0.01941 4.36441 R14 2.66805 -0.00019 0.00000 -0.00102 -0.00093 2.66712 R15 2.05399 0.00008 0.00000 0.00031 0.00031 2.05430 R16 2.05411 -0.00002 0.00000 0.00011 0.00011 2.05422 R17 2.06774 -0.00066 0.00000 -0.00133 -0.00133 2.06641 R18 2.08788 -0.00011 0.00000 -0.00058 -0.00058 2.08731 R19 2.68554 -0.00068 0.00000 -0.00078 -0.00069 2.68485 R20 2.68393 -0.00089 0.00000 -0.00050 -0.00039 2.68355 R21 2.61185 0.00162 0.00000 0.00317 0.00299 2.61484 R22 2.04420 -0.00016 0.00000 -0.00040 -0.00040 2.04379 R23 2.64492 -0.00289 0.00000 -0.01102 -0.01105 2.63388 R24 2.04307 -0.00013 0.00000 0.00029 0.00029 2.04336 R25 2.63811 -0.00340 0.00000 -0.00789 -0.00795 2.63015 A1 2.08757 -0.00018 0.00000 0.01173 0.01120 2.09877 A2 2.02937 -0.00006 0.00000 -0.00394 -0.00366 2.02571 A3 1.67419 0.00026 0.00000 -0.01850 -0.01865 1.65554 A4 2.07676 0.00021 0.00000 0.00059 0.00063 2.07739 A5 1.70959 -0.00004 0.00000 -0.00658 -0.00637 1.70322 A6 1.72487 -0.00015 0.00000 0.00635 0.00637 1.73124 A7 1.96737 0.00008 0.00000 0.00353 0.00206 1.96943 A8 1.87580 0.00015 0.00000 0.00601 0.00640 1.88220 A9 1.93120 0.00003 0.00000 -0.00589 -0.00539 1.92581 A10 1.90584 -0.00025 0.00000 -0.00170 -0.00125 1.90460 A11 1.93558 -0.00007 0.00000 0.00002 0.00042 1.93600 A12 1.84265 0.00006 0.00000 -0.00208 -0.00230 1.84035 A13 1.96347 0.00031 0.00000 0.00647 0.00501 1.96848 A14 1.90834 -0.00024 0.00000 -0.00313 -0.00264 1.90570 A15 1.93894 -0.00023 0.00000 -0.00234 -0.00198 1.93695 A16 1.89885 -0.00004 0.00000 -0.00933 -0.00887 1.88998 A17 1.91618 0.00005 0.00000 0.00388 0.00432 1.92050 A18 1.83312 0.00013 0.00000 0.00400 0.00379 1.83690 A19 2.12413 -0.00024 0.00000 -0.01113 -0.01169 2.11244 A20 2.02157 0.00001 0.00000 0.00063 0.00094 2.02251 A21 1.61574 0.00028 0.00000 0.01834 0.01811 1.63385 A22 2.07392 0.00017 0.00000 0.00254 0.00255 2.07647 A23 1.67889 0.00006 0.00000 0.01200 0.01225 1.69113 A24 1.75272 -0.00022 0.00000 -0.01030 -0.01021 1.74252 A25 2.07239 0.00010 0.00000 -0.00143 -0.00172 2.07066 A26 2.09114 0.00002 0.00000 0.00362 0.00374 2.09488 A27 2.08987 -0.00007 0.00000 -0.00005 0.00009 2.08997 A28 2.06438 -0.00013 0.00000 0.00324 0.00295 2.06734 A29 2.10036 0.00017 0.00000 -0.00206 -0.00192 2.09844 A30 2.09071 0.00000 0.00000 -0.00051 -0.00036 2.09035 A31 1.93269 0.00003 0.00000 -0.00228 -0.00229 1.93040 A32 1.91485 -0.00101 0.00000 -0.00374 -0.00373 1.91112 A33 1.91683 -0.00088 0.00000 -0.00405 -0.00405 1.91278 A34 1.91605 -0.00011 0.00000 0.00198 0.00198 1.91803 A35 1.91733 -0.00020 0.00000 0.00092 0.00093 1.91826 A36 1.86491 0.00224 0.00000 0.00749 0.00743 1.87234 A37 1.87713 -0.00022 0.00000 -0.00434 -0.00479 1.87235 A38 1.57185 -0.00002 0.00000 -0.01588 -0.01572 1.55613 A39 1.75187 0.00044 0.00000 0.02339 0.02360 1.77546 A40 2.21811 -0.00002 0.00000 0.00049 0.00033 2.21844 A41 1.89965 0.00046 0.00000 0.00184 0.00187 1.90152 A42 2.03388 -0.00056 0.00000 -0.00232 -0.00217 2.03171 A43 1.85893 -0.00023 0.00000 0.00574 0.00530 1.86423 A44 1.53042 -0.00002 0.00000 0.00763 0.00782 1.53824 A45 1.79214 0.00026 0.00000 -0.00117 -0.00091 1.79124 A46 2.22908 -0.00008 0.00000 -0.00589 -0.00599 2.22309 A47 1.89699 0.00063 0.00000 0.00403 0.00404 1.90103 A48 2.03984 -0.00058 0.00000 -0.00519 -0.00518 2.03466 A49 1.84873 -0.00169 0.00000 -0.00194 -0.00225 1.84648 A50 1.84838 -0.00175 0.00000 -0.00172 -0.00191 1.84646 D1 -0.67146 0.00007 0.00000 0.07413 0.07411 -0.59735 D2 1.42937 -0.00009 0.00000 0.07819 0.07815 1.50752 D3 -2.85014 0.00008 0.00000 0.07601 0.07617 -2.77397 D4 2.91605 0.00009 0.00000 0.05448 0.05440 2.97045 D5 -1.26630 -0.00008 0.00000 0.05854 0.05844 -1.20786 D6 0.73737 0.00010 0.00000 0.05636 0.05647 0.79383 D7 1.12007 0.00014 0.00000 0.05794 0.05774 1.17781 D8 -3.06228 -0.00003 0.00000 0.06201 0.06177 -3.00051 D9 -1.05861 0.00015 0.00000 0.05983 0.05980 -0.99881 D10 0.59935 -0.00003 0.00000 -0.01094 -0.01119 0.58816 D11 -2.79357 0.00016 0.00000 -0.00802 -0.00820 -2.80177 D12 -3.00020 -0.00012 0.00000 0.00820 0.00812 -2.99208 D13 -0.10994 0.00007 0.00000 0.01112 0.01111 -0.09883 D14 -1.17203 -0.00027 0.00000 0.01184 0.01193 -1.16010 D15 1.71823 -0.00008 0.00000 0.01477 0.01492 1.73315 D16 -1.17317 0.00021 0.00000 0.02635 0.02666 -1.14651 D17 1.08283 0.00012 0.00000 0.01925 0.01958 1.10240 D18 3.12524 -0.00042 0.00000 0.01582 0.01613 3.14136 D19 0.93986 0.00008 0.00000 0.03291 0.03290 0.97276 D20 -3.08733 -0.00001 0.00000 0.02582 0.02581 -3.06152 D21 -1.04492 -0.00055 0.00000 0.02239 0.02236 -1.02255 D22 3.05390 0.00024 0.00000 0.03341 0.03348 3.08738 D23 -0.97329 0.00015 0.00000 0.02631 0.02639 -0.94690 D24 1.06912 -0.00038 0.00000 0.02289 0.02294 1.09206 D25 0.16137 -0.00011 0.00000 -0.09917 -0.09925 0.06212 D26 2.27314 -0.00012 0.00000 -0.10891 -0.10902 2.16411 D27 -1.99482 -0.00023 0.00000 -0.10726 -0.10713 -2.10195 D28 -1.92212 -0.00017 0.00000 -0.10781 -0.10778 -2.02990 D29 0.18964 -0.00019 0.00000 -0.11755 -0.11755 0.07209 D30 2.20487 -0.00030 0.00000 -0.11590 -0.11565 2.08922 D31 2.33766 -0.00006 0.00000 -0.10429 -0.10448 2.23317 D32 -1.83376 -0.00007 0.00000 -0.11403 -0.11426 -1.94802 D33 0.18147 -0.00018 0.00000 -0.11237 -0.11236 0.06910 D34 0.42396 0.00018 0.00000 0.07852 0.07850 0.50246 D35 -3.09783 0.00007 0.00000 0.05645 0.05659 -3.04124 D36 -1.30217 -0.00004 0.00000 0.05429 0.05450 -1.24766 D37 -1.69323 0.00031 0.00000 0.08472 0.08472 -1.60851 D38 1.06817 0.00019 0.00000 0.06266 0.06281 1.13098 D39 2.86383 0.00009 0.00000 0.06049 0.06073 2.92455 D40 2.59277 0.00014 0.00000 0.08300 0.08279 2.67557 D41 -0.92902 0.00003 0.00000 0.06094 0.06089 -0.86813 D42 0.86665 -0.00008 0.00000 0.05878 0.05880 0.92545 D43 -0.55535 -0.00006 0.00000 -0.01726 -0.01694 -0.57228 D44 2.84661 -0.00028 0.00000 -0.02642 -0.02616 2.82045 D45 2.97743 0.00009 0.00000 0.00597 0.00610 2.98353 D46 0.09620 -0.00012 0.00000 -0.00320 -0.00312 0.09307 D47 1.13589 0.00027 0.00000 0.01015 0.00999 1.14587 D48 -1.74534 0.00005 0.00000 0.00098 0.00077 -1.74458 D49 1.07786 -0.00029 0.00000 0.02841 0.02816 1.10601 D50 -1.17013 -0.00016 0.00000 0.03092 0.03071 -1.13942 D51 3.07031 0.00042 0.00000 0.03456 0.03428 3.10459 D52 -1.05629 -0.00010 0.00000 0.03534 0.03530 -1.02099 D53 2.97891 0.00003 0.00000 0.03786 0.03786 3.01677 D54 0.93616 0.00061 0.00000 0.04150 0.04143 0.97759 D55 3.11731 -0.00025 0.00000 0.03177 0.03170 -3.13417 D56 0.86932 -0.00012 0.00000 0.03429 0.03426 0.90359 D57 -1.17342 0.00047 0.00000 0.03793 0.03783 -1.13559 D58 0.02685 0.00002 0.00000 -0.01577 -0.01573 0.01112 D59 -2.86484 -0.00019 0.00000 -0.01845 -0.01847 -2.88332 D60 2.90827 0.00025 0.00000 -0.00606 -0.00598 2.90229 D61 0.01658 0.00004 0.00000 -0.00873 -0.00872 0.00786 D62 2.41671 0.00011 0.00000 -0.03043 -0.03043 2.38628 D63 -1.73881 -0.00057 0.00000 -0.03441 -0.03441 -1.77321 D64 0.33958 0.00042 0.00000 -0.02789 -0.02784 0.31173 D65 -2.39581 0.00001 0.00000 0.01919 0.01920 -2.37661 D66 1.75759 0.00068 0.00000 0.02407 0.02407 1.78166 D67 -0.31997 -0.00038 0.00000 0.01685 0.01683 -0.30314 D68 0.06845 -0.00008 0.00000 -0.04033 -0.04029 0.02817 D69 1.81616 -0.00033 0.00000 -0.02790 -0.02806 1.78810 D70 -1.85138 -0.00054 0.00000 -0.04344 -0.04354 -1.89492 D71 -1.74522 0.00014 0.00000 -0.01535 -0.01517 -1.76039 D72 0.00249 -0.00011 0.00000 -0.00292 -0.00294 -0.00045 D73 2.61814 -0.00033 0.00000 -0.01847 -0.01842 2.59972 D74 1.95181 0.00053 0.00000 -0.01471 -0.01461 1.93720 D75 -2.58366 0.00028 0.00000 -0.00228 -0.00238 -2.58605 D76 0.03199 0.00006 0.00000 -0.01783 -0.01786 0.01412 D77 2.14744 0.00009 0.00000 0.00609 0.00588 2.15331 D78 0.17990 -0.00002 0.00000 -0.00017 -0.00017 0.17973 D79 -2.47222 0.00017 0.00000 -0.00044 -0.00040 -2.47261 D80 -2.19506 -0.00007 0.00000 0.02126 0.02153 -2.17354 D81 -0.23056 0.00003 0.00000 0.02872 0.02863 -0.20194 D82 2.44962 -0.00003 0.00000 0.01445 0.01436 2.46398 Item Value Threshold Converged? Maximum Force 0.003396 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.186394 0.001800 NO RMS Displacement 0.038243 0.001200 NO Predicted change in Energy=-2.829071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400100 -0.566447 0.063648 2 6 0 -0.368390 0.012213 -0.882729 3 6 0 -0.384292 1.568855 -0.915731 4 6 0 -1.368266 2.166437 0.068601 5 6 0 -1.695956 1.506451 1.238623 6 6 0 -1.719471 0.095269 1.235484 7 1 0 -1.550201 -1.643427 0.007323 8 1 0 0.621715 -0.330763 -0.551970 9 1 0 0.618702 1.945476 -0.672258 10 1 0 -1.491908 3.247309 0.020270 11 1 0 -2.151320 2.051657 2.061518 12 1 0 -2.199136 -0.438341 2.052094 13 1 0 -0.499886 -0.402757 -1.890780 14 1 0 -0.593715 1.938684 -1.928806 15 6 0 -5.070104 0.781561 -0.116777 16 6 0 -3.203468 0.119635 -1.172357 17 6 0 -3.214442 1.503130 -1.150274 18 1 0 -5.371458 0.758528 0.934122 19 1 0 -2.871543 -0.517426 -1.980865 20 1 0 -2.893760 2.174660 -1.934759 21 1 0 -5.956847 0.793891 -0.775241 22 8 0 -4.273741 1.933447 -0.356631 23 8 0 -4.267934 -0.353694 -0.407166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514893 0.000000 3 C 2.559406 1.557073 0.000000 4 C 2.733074 2.558410 1.514668 0.000000 5 C 2.401042 2.914672 2.523014 1.382720 0.000000 6 C 1.383136 2.513791 2.929486 2.403061 1.411381 7 H 1.088848 2.220363 3.539792 3.814698 3.385126 8 H 2.126562 1.098791 2.180120 3.252867 3.457336 9 H 3.305582 2.180860 1.098690 2.132074 3.033455 10 H 3.815107 3.541686 2.218134 1.088993 2.134621 11 H 3.377911 4.000844 3.495639 2.144310 1.087088 12 H 2.146809 3.488240 4.016277 3.377790 2.167289 13 H 2.158001 1.098025 2.202574 3.345746 3.856011 14 H 3.300880 2.203710 1.098613 2.154399 3.381474 15 C 3.913899 4.825421 4.818193 3.956747 3.707755 16 C 2.291409 2.851858 3.180228 3.016181 3.163650 17 C 3.008088 3.224039 2.840612 2.309545 2.830661 18 H 4.276093 5.374814 5.380558 4.330921 3.763167 19 H 2.519440 2.784276 3.416649 3.696386 3.980350 20 H 3.706524 3.487182 2.775400 2.518065 3.457108 21 H 4.828892 5.643884 5.627937 4.863232 4.766402 22 O 3.831960 4.384026 3.946306 2.945656 3.061395 23 O 2.914001 3.945439 4.363199 3.871109 3.575448 6 7 8 9 10 6 C 0.000000 7 H 2.135438 0.000000 8 H 2.976180 2.598675 0.000000 9 H 3.539746 4.248081 2.279417 0.000000 10 H 3.385836 4.891100 4.194933 2.574692 0.000000 11 H 2.167090 4.270211 4.493992 3.893306 2.455830 12 H 1.087046 2.460577 3.840563 4.587471 4.267610 13 H 3.392484 2.499043 1.748023 2.872321 4.237829 14 H 3.831219 4.182700 2.919475 1.746113 2.513593 15 C 3.677818 4.276176 5.815793 5.833161 4.347664 16 C 2.828523 2.689484 3.901252 4.265300 3.759541 17 C 3.147833 3.743067 4.293860 3.888080 2.716515 18 H 3.723941 4.607641 6.270019 6.314374 4.698942 19 H 3.470960 2.639453 3.778814 4.467678 4.481201 20 H 3.969039 4.489390 4.532970 3.739495 2.633990 21 H 4.741988 5.096220 6.677738 6.676422 5.156334 22 O 3.526758 4.510450 5.397249 4.902628 3.099497 23 O 3.065049 3.036657 4.891846 5.407001 4.566863 11 12 13 14 15 11 H 0.000000 12 H 2.490475 0.000000 13 H 4.936804 4.293597 0.000000 14 H 4.285041 4.906648 2.343628 0.000000 15 C 3.857125 3.799292 5.043470 4.965928 0.000000 16 C 3.911224 3.423026 2.845766 3.269858 2.244264 17 C 3.427348 3.880118 3.398466 2.768399 2.243269 18 H 3.648628 3.570152 5.749858 5.693501 1.093496 19 H 4.843528 4.089394 2.376136 3.350177 3.161623 20 H 4.066519 4.817186 3.517904 2.312126 3.159471 21 H 4.910317 4.861339 5.696914 5.603968 1.104555 22 O 3.219641 3.966273 4.696110 4.001794 1.420762 23 O 4.044770 3.214817 4.049901 4.590236 1.420072 16 17 18 19 20 16 C 0.000000 17 C 1.383715 0.000000 18 H 3.089599 3.090608 0.000000 19 H 1.081529 2.211359 4.046577 0.000000 20 H 2.213664 1.081299 4.046591 2.692573 0.000000 21 H 2.862415 2.857351 1.807168 3.562609 3.554365 22 O 2.258497 1.391817 2.061907 3.257464 2.110218 23 O 1.393788 2.260497 2.062489 2.110271 3.257986 21 22 23 21 H 0.000000 22 O 2.075252 0.000000 23 O 2.074816 2.287707 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.080896 -1.362664 0.307549 2 6 0 2.088546 -0.804519 -0.676330 3 6 0 2.078040 0.751412 -0.735020 4 6 0 1.123908 1.369752 0.265733 5 6 0 0.825823 0.730851 1.455214 6 6 0 0.796522 -0.680067 1.476420 7 1 0 0.924950 -2.439747 0.273452 8 1 0 3.085970 -1.146388 -0.367115 9 1 0 3.088860 1.127519 -0.525484 10 1 0 1.003358 2.450213 0.202664 11 1 0 0.395449 1.291749 2.281007 12 1 0 0.337321 -1.197819 2.314714 13 1 0 1.927726 -1.235645 -1.673288 14 1 0 1.842359 1.105235 -1.748043 15 6 0 -2.587197 -0.001336 0.205154 16 6 0 -0.752962 -0.689174 -0.889919 17 6 0 -0.757728 0.694533 -0.890779 18 1 0 -2.859653 -0.005483 1.264155 19 1 0 -0.445955 -1.341117 -1.696407 20 1 0 -0.456008 1.351437 -1.694925 21 1 0 -3.491640 0.004006 -0.428877 22 8 0 -1.793072 1.142792 -0.075744 23 8 0 -1.797907 -1.144877 -0.088004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9545997 0.9997949 0.9279507 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2758866255 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\gunny_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.008713 -0.001987 -0.002764 Ang= -1.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490557860 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009624 0.000121343 0.000022672 2 6 0.000025981 -0.000130397 0.000077229 3 6 -0.000039530 0.000155561 -0.000001485 4 6 -0.000033701 -0.000134653 -0.000003657 5 6 0.000080000 0.000035144 -0.000019972 6 6 -0.000007654 -0.000007390 -0.000036801 7 1 0.000046032 -0.000004917 0.000004873 8 1 0.000001427 -0.000091763 -0.000117502 9 1 -0.000023837 0.000001678 0.000071951 10 1 -0.000065185 -0.000015369 -0.000036772 11 1 0.000017980 0.000006885 0.000007018 12 1 0.000024698 -0.000006086 0.000007939 13 1 -0.000104484 0.000004714 0.000018883 14 1 0.000101440 0.000081739 0.000003423 15 6 -0.000017203 0.000019898 0.000131323 16 6 0.000137412 0.000126806 0.000014584 17 6 0.000136519 -0.000172215 -0.000039912 18 1 -0.000032252 0.000003443 0.000008367 19 1 -0.000042218 -0.000013531 -0.000014784 20 1 0.000045894 0.000009468 0.000016199 21 1 0.000007352 0.000002032 -0.000008012 22 8 -0.000181647 0.000028987 -0.000078125 23 8 -0.000086647 -0.000021375 -0.000027438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181647 RMS 0.000067722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153431 RMS 0.000035539 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00065 0.00132 0.00228 0.00413 Eigenvalues --- 0.01344 0.01452 0.01499 0.01610 0.02304 Eigenvalues --- 0.02370 0.02528 0.02853 0.03212 0.03491 Eigenvalues --- 0.03606 0.04079 0.04363 0.04643 0.05187 Eigenvalues --- 0.05189 0.05475 0.07184 0.07199 0.07503 Eigenvalues --- 0.07539 0.07943 0.08524 0.09172 0.09431 Eigenvalues --- 0.09601 0.10133 0.10657 0.10958 0.11804 Eigenvalues --- 0.11867 0.12625 0.14561 0.18588 0.18973 Eigenvalues --- 0.23099 0.25509 0.25752 0.25881 0.28656 Eigenvalues --- 0.29120 0.29884 0.30413 0.31509 0.31908 Eigenvalues --- 0.31952 0.32750 0.33977 0.35270 0.35272 Eigenvalues --- 0.35972 0.36063 0.37566 0.38792 0.39152 Eigenvalues --- 0.41525 0.41566 0.43836 Eigenvectors required to have negative eigenvalues: R13 R4 D75 D73 D79 1 -0.56293 -0.56170 0.17458 -0.17448 0.15436 D82 R21 D43 D10 D69 1 -0.15397 0.12344 -0.11846 0.11625 0.11352 RFO step: Lambda0=1.013708565D-09 Lambda=-5.21584443D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02203927 RMS(Int)= 0.00028562 Iteration 2 RMS(Cart)= 0.00035989 RMS(Int)= 0.00007572 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86273 -0.00007 0.00000 -0.00054 -0.00054 2.86219 R2 2.61375 -0.00004 0.00000 -0.00062 -0.00061 2.61314 R3 2.05762 0.00000 0.00000 0.00019 0.00019 2.05781 R4 4.33013 0.00002 0.00000 0.00959 0.00958 4.33971 R5 2.94244 0.00014 0.00000 0.00193 0.00193 2.94437 R6 2.07641 0.00000 0.00000 -0.00021 -0.00021 2.07620 R7 2.07497 -0.00001 0.00000 0.00048 0.00048 2.07545 R8 2.86231 -0.00006 0.00000 -0.00047 -0.00047 2.86184 R9 2.07622 0.00000 0.00000 0.00008 0.00008 2.07630 R10 2.07608 0.00000 0.00000 -0.00047 -0.00047 2.07561 R11 2.61296 -0.00006 0.00000 -0.00064 -0.00064 2.61233 R12 2.05790 -0.00001 0.00000 -0.00014 -0.00014 2.05776 R13 4.36441 0.00001 0.00000 -0.00737 -0.00737 4.35703 R14 2.66712 -0.00001 0.00000 0.00009 0.00011 2.66724 R15 2.05430 0.00000 0.00000 0.00001 0.00001 2.05431 R16 2.05422 0.00000 0.00000 -0.00002 -0.00002 2.05420 R17 2.06641 0.00002 0.00000 0.00006 0.00006 2.06647 R18 2.08731 0.00000 0.00000 0.00015 0.00015 2.08746 R19 2.68485 -0.00001 0.00000 -0.00061 -0.00056 2.68429 R20 2.68355 0.00003 0.00000 0.00067 0.00072 2.68426 R21 2.61484 -0.00010 0.00000 -0.00106 -0.00114 2.61370 R22 2.04379 0.00001 0.00000 -0.00002 -0.00002 2.04377 R23 2.63388 0.00012 0.00000 -0.00019 -0.00021 2.63367 R24 2.04336 0.00001 0.00000 0.00004 0.00004 2.04340 R25 2.63015 0.00015 0.00000 0.00224 0.00222 2.63238 A1 2.09877 0.00003 0.00000 0.00657 0.00644 2.10522 A2 2.02571 -0.00003 0.00000 -0.00257 -0.00248 2.02324 A3 1.65554 -0.00003 0.00000 -0.00952 -0.00960 1.64594 A4 2.07739 0.00000 0.00000 -0.00082 -0.00082 2.07657 A5 1.70322 0.00004 0.00000 -0.00221 -0.00216 1.70106 A6 1.73124 0.00000 0.00000 0.00440 0.00443 1.73567 A7 1.96943 -0.00003 0.00000 -0.00019 -0.00062 1.96881 A8 1.88220 0.00000 0.00000 0.00324 0.00337 1.88557 A9 1.92581 -0.00002 0.00000 -0.00327 -0.00314 1.92268 A10 1.90460 0.00004 0.00000 0.00173 0.00187 1.90647 A11 1.93600 0.00003 0.00000 0.00051 0.00063 1.93663 A12 1.84035 -0.00002 0.00000 -0.00198 -0.00204 1.83831 A13 1.96848 -0.00003 0.00000 0.00086 0.00044 1.96891 A14 1.90570 0.00003 0.00000 0.00018 0.00032 1.90601 A15 1.93695 0.00004 0.00000 0.00016 0.00027 1.93722 A16 1.88998 0.00000 0.00000 -0.00358 -0.00346 1.88652 A17 1.92050 -0.00001 0.00000 0.00160 0.00174 1.92224 A18 1.83690 -0.00002 0.00000 0.00065 0.00058 1.83749 A19 2.11244 0.00002 0.00000 -0.00470 -0.00485 2.10759 A20 2.02251 -0.00003 0.00000 0.00102 0.00112 2.02363 A21 1.63385 -0.00002 0.00000 0.00726 0.00719 1.64104 A22 2.07647 0.00000 0.00000 0.00071 0.00073 2.07720 A23 1.69113 0.00004 0.00000 0.00612 0.00616 1.69730 A24 1.74252 -0.00002 0.00000 -0.00633 -0.00630 1.73622 A25 2.07066 0.00000 0.00000 -0.00125 -0.00134 2.06932 A26 2.09488 0.00000 0.00000 0.00150 0.00154 2.09642 A27 2.08997 0.00000 0.00000 0.00028 0.00033 2.09030 A28 2.06734 -0.00001 0.00000 0.00101 0.00092 2.06826 A29 2.09844 0.00000 0.00000 -0.00146 -0.00142 2.09702 A30 2.09035 0.00000 0.00000 -0.00001 0.00004 2.09039 A31 1.93040 -0.00001 0.00000 -0.00020 -0.00020 1.93021 A32 1.91112 0.00004 0.00000 0.00149 0.00147 1.91259 A33 1.91278 0.00005 0.00000 0.00017 0.00016 1.91294 A34 1.91803 -0.00001 0.00000 -0.00046 -0.00045 1.91757 A35 1.91826 -0.00001 0.00000 -0.00042 -0.00041 1.91785 A36 1.87234 -0.00006 0.00000 -0.00059 -0.00058 1.87176 A37 1.87235 0.00000 0.00000 -0.00171 -0.00188 1.87047 A38 1.55613 -0.00002 0.00000 -0.00771 -0.00764 1.54849 A39 1.77546 0.00005 0.00000 0.00868 0.00877 1.78424 A40 2.21844 0.00001 0.00000 0.00130 0.00127 2.21970 A41 1.90152 -0.00001 0.00000 -0.00074 -0.00073 1.90079 A42 2.03171 -0.00002 0.00000 0.00062 0.00064 2.03235 A43 1.86423 0.00000 0.00000 0.00211 0.00195 1.86618 A44 1.53824 -0.00003 0.00000 0.00364 0.00370 1.54195 A45 1.79124 0.00006 0.00000 -0.00520 -0.00511 1.78613 A46 2.22309 0.00002 0.00000 -0.00010 -0.00013 2.22296 A47 1.90103 -0.00002 0.00000 0.00065 0.00066 1.90169 A48 2.03466 -0.00002 0.00000 -0.00132 -0.00130 2.03335 A49 1.84648 0.00005 0.00000 -0.00038 -0.00044 1.84604 A50 1.84646 0.00005 0.00000 -0.00015 -0.00022 1.84624 D1 -0.59735 0.00000 0.00000 0.03954 0.03955 -0.55780 D2 1.50752 0.00004 0.00000 0.04379 0.04380 1.55132 D3 -2.77397 0.00001 0.00000 0.04152 0.04159 -2.73238 D4 2.97045 0.00001 0.00000 0.03197 0.03195 3.00240 D5 -1.20786 0.00005 0.00000 0.03623 0.03619 -1.17167 D6 0.79383 0.00002 0.00000 0.03396 0.03398 0.82782 D7 1.17781 0.00004 0.00000 0.03247 0.03239 1.21020 D8 -3.00051 0.00007 0.00000 0.03672 0.03664 -2.96387 D9 -0.99881 0.00004 0.00000 0.03445 0.03443 -0.96438 D10 0.58816 0.00003 0.00000 -0.00401 -0.00409 0.58407 D11 -2.80177 0.00002 0.00000 -0.00606 -0.00613 -2.80790 D12 -2.99208 0.00001 0.00000 0.00343 0.00342 -2.98867 D13 -0.09883 0.00000 0.00000 0.00139 0.00138 -0.09745 D14 -1.16010 0.00003 0.00000 0.00703 0.00709 -1.15301 D15 1.73315 0.00002 0.00000 0.00499 0.00505 1.73820 D16 -1.14651 -0.00003 0.00000 0.01716 0.01726 -1.12925 D17 1.10240 -0.00002 0.00000 0.01518 0.01527 1.11767 D18 3.14136 -0.00004 0.00000 0.01484 0.01494 -3.12688 D19 0.97276 0.00000 0.00000 0.02151 0.02152 0.99428 D20 -3.06152 0.00001 0.00000 0.01953 0.01953 -3.04199 D21 -1.02255 -0.00001 0.00000 0.01919 0.01920 -1.00335 D22 3.08738 0.00001 0.00000 0.02117 0.02120 3.10858 D23 -0.94690 0.00002 0.00000 0.01919 0.01921 -0.92769 D24 1.09206 0.00000 0.00000 0.01885 0.01888 1.11094 D25 0.06212 -0.00003 0.00000 -0.05357 -0.05356 0.00856 D26 2.16411 -0.00004 0.00000 -0.05742 -0.05743 2.10668 D27 -2.10195 -0.00002 0.00000 -0.05644 -0.05639 -2.15833 D28 -2.02990 -0.00004 0.00000 -0.05872 -0.05869 -2.08859 D29 0.07209 -0.00005 0.00000 -0.06256 -0.06256 0.00953 D30 2.08922 -0.00003 0.00000 -0.06158 -0.06152 2.02770 D31 2.23317 -0.00006 0.00000 -0.05764 -0.05768 2.17549 D32 -1.94802 -0.00006 0.00000 -0.06148 -0.06155 -2.00957 D33 0.06910 -0.00005 0.00000 -0.06050 -0.06050 0.00860 D34 0.50246 0.00005 0.00000 0.04120 0.04120 0.54366 D35 -3.04124 0.00003 0.00000 0.03350 0.03354 -3.00770 D36 -1.24766 0.00000 0.00000 0.03027 0.03034 -1.21733 D37 -1.60851 0.00003 0.00000 0.04289 0.04290 -1.56561 D38 1.13098 0.00002 0.00000 0.03520 0.03524 1.16621 D39 2.92455 -0.00001 0.00000 0.03197 0.03204 2.95659 D40 2.67557 0.00007 0.00000 0.04325 0.04320 2.71876 D41 -0.86813 0.00005 0.00000 0.03556 0.03553 -0.83260 D42 0.92545 0.00002 0.00000 0.03232 0.03233 0.95778 D43 -0.57228 -0.00003 0.00000 -0.00624 -0.00617 -0.57846 D44 2.82045 -0.00003 0.00000 -0.00864 -0.00858 2.81187 D45 2.98353 -0.00002 0.00000 0.00167 0.00169 2.98521 D46 0.09307 -0.00001 0.00000 -0.00073 -0.00072 0.09236 D47 1.14587 -0.00002 0.00000 0.00520 0.00515 1.15102 D48 -1.74458 -0.00002 0.00000 0.00280 0.00274 -1.74184 D49 1.10601 0.00005 0.00000 0.01997 0.01987 1.12589 D50 -1.13942 0.00004 0.00000 0.01834 0.01827 -1.12115 D51 3.10459 0.00006 0.00000 0.01924 0.01914 3.12372 D52 -1.02099 0.00002 0.00000 0.02252 0.02251 -0.99848 D53 3.01677 0.00001 0.00000 0.02089 0.02090 3.03767 D54 0.97759 0.00003 0.00000 0.02179 0.02178 0.99936 D55 -3.13417 0.00002 0.00000 0.02165 0.02162 -3.11255 D56 0.90359 0.00000 0.00000 0.02002 0.02002 0.92360 D57 -1.13559 0.00002 0.00000 0.02092 0.02089 -1.11471 D58 0.01112 -0.00001 0.00000 -0.01186 -0.01187 -0.00075 D59 -2.88332 0.00000 0.00000 -0.00961 -0.00962 -2.89294 D60 2.90229 -0.00001 0.00000 -0.00929 -0.00929 2.89301 D61 0.00786 -0.00001 0.00000 -0.00704 -0.00704 0.00082 D62 2.38628 0.00000 0.00000 0.00068 0.00069 2.38696 D63 -1.77321 0.00001 0.00000 0.00110 0.00110 -1.77211 D64 0.31173 -0.00005 0.00000 -0.00001 0.00002 0.31175 D65 -2.37661 -0.00001 0.00000 -0.00895 -0.00895 -2.38556 D66 1.78166 -0.00002 0.00000 -0.00855 -0.00855 1.77311 D67 -0.30314 0.00003 0.00000 -0.00741 -0.00744 -0.31057 D68 0.02817 -0.00001 0.00000 -0.02562 -0.02561 0.00255 D69 1.78810 -0.00004 0.00000 -0.01903 -0.01908 1.76902 D70 -1.89492 -0.00007 0.00000 -0.02094 -0.02098 -1.91589 D71 -1.76039 0.00000 0.00000 -0.01444 -0.01438 -1.77476 D72 -0.00045 -0.00002 0.00000 -0.00785 -0.00784 -0.00829 D73 2.59972 -0.00005 0.00000 -0.00976 -0.00974 2.58998 D74 1.93720 0.00004 0.00000 -0.01679 -0.01675 1.92046 D75 -2.58605 0.00001 0.00000 -0.01019 -0.01021 -2.59626 D76 0.01412 -0.00002 0.00000 -0.01211 -0.01211 0.00201 D77 2.15331 0.00002 0.00000 0.01366 0.01354 2.16685 D78 0.17973 -0.00001 0.00000 0.01184 0.01186 0.19159 D79 -2.47261 0.00001 0.00000 0.00947 0.00949 -2.46312 D80 -2.17354 0.00001 0.00000 0.00699 0.00711 -2.16643 D81 -0.20194 0.00003 0.00000 0.00719 0.00718 -0.19476 D82 2.46398 0.00001 0.00000 0.00585 0.00584 2.46982 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.106357 0.001800 NO RMS Displacement 0.022041 0.001200 NO Predicted change in Energy=-2.779210D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386621 -0.567524 0.066495 2 6 0 -0.376611 0.018060 -0.898389 3 6 0 -0.377515 1.576148 -0.901691 4 6 0 -1.379755 2.164740 0.069155 5 6 0 -1.702028 1.503929 1.239819 6 6 0 -1.705270 0.092491 1.239105 7 1 0 -1.525303 -1.646320 0.013872 8 1 0 0.619782 -0.342654 -0.608251 9 1 0 0.621377 1.938776 -0.622533 10 1 0 -1.516578 3.243763 0.016888 11 1 0 -2.165741 2.044265 2.061269 12 1 0 -2.172085 -0.446597 2.059545 13 1 0 -0.545451 -0.377064 -1.909125 14 1 0 -0.555480 1.967427 -1.912453 15 6 0 -5.073772 0.795161 -0.120389 16 6 0 -3.207501 0.106824 -1.159662 17 6 0 -3.210508 1.489933 -1.159246 18 1 0 -5.382352 0.794024 0.928698 19 1 0 -2.881210 -0.545807 -1.957963 20 1 0 -2.881337 2.147151 -1.952319 21 1 0 -5.956164 0.794991 -0.784920 22 8 0 -4.273976 1.939956 -0.380180 23 8 0 -4.271422 -0.347326 -0.382386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514606 0.000000 3 C 2.559494 1.558092 0.000000 4 C 2.732274 2.559429 1.514419 0.000000 5 C 2.401476 2.921724 2.519051 1.382384 0.000000 6 C 1.382813 2.517888 2.923556 2.401866 1.411442 7 H 1.088946 2.218529 3.541182 3.814239 3.385003 8 H 2.128732 1.098678 2.182318 3.277812 3.495145 9 H 3.284562 2.182023 1.098733 2.129323 3.009261 10 H 3.813825 3.541528 2.218602 1.088919 2.134707 11 H 3.377512 4.008250 3.492279 2.144949 1.087093 12 H 2.145652 3.491275 4.010099 3.377650 2.167362 13 H 2.155671 1.098279 2.204124 3.327225 3.845992 14 H 3.321597 2.204620 1.098367 2.155257 3.386181 15 C 3.935342 4.824157 4.824438 3.944292 3.704210 16 C 2.296478 2.844307 3.199106 3.014244 3.158458 17 C 3.010338 3.203971 2.845982 2.305643 2.833941 18 H 4.308489 5.384962 5.386134 4.317229 3.761057 19 H 2.516486 2.777348 3.447737 3.702789 3.977147 20 H 3.698546 3.452166 2.774704 2.518217 3.463271 21 H 4.843767 5.634529 5.634284 4.852750 4.764434 22 O 3.850168 4.376264 3.948004 2.937507 3.070738 23 O 2.927808 3.945798 4.374007 3.856955 3.558156 6 7 8 9 10 6 C 0.000000 7 H 2.134725 0.000000 8 H 3.001324 2.586111 0.000000 9 H 3.505389 4.226837 2.281475 0.000000 10 H 3.385253 4.890092 4.221046 2.585092 0.000000 11 H 2.167350 4.268772 4.536833 3.870651 2.457580 12 H 1.087038 2.458138 3.862960 4.548293 4.268594 13 H 3.387775 2.503804 1.746776 2.894809 4.214618 14 H 3.843140 4.208378 2.901492 1.746341 2.505016 15 C 3.699834 4.309349 5.826593 5.830499 4.320663 16 C 2.830368 2.698238 3.892837 4.278417 3.752849 17 C 3.157637 3.748627 4.281716 3.895235 2.707140 18 H 3.756253 4.655000 6.299196 6.305675 4.666565 19 H 3.465762 2.633960 3.757651 4.497182 4.485878 20 H 3.973656 4.482762 4.501498 3.752433 2.634938 21 H 4.760282 5.121582 6.675966 6.678222 5.133157 22 O 3.554358 4.535621 5.404739 4.901348 3.075845 23 O 3.067215 3.063589 4.896419 5.405868 4.543622 11 12 13 14 15 11 H 0.000000 12 H 2.490871 0.000000 13 H 4.924652 4.289652 0.000000 14 H 4.288276 4.921147 2.344514 0.000000 15 C 3.844026 3.835865 5.007932 5.000066 0.000000 16 C 3.900427 3.426609 2.807553 3.325921 2.244295 17 C 3.430821 3.897318 3.339240 2.800802 2.243588 18 H 3.632135 3.622675 5.728901 5.722562 1.093530 19 H 4.834728 4.080818 2.342356 3.424535 3.159462 20 H 4.078179 4.829660 3.439461 2.333131 3.160793 21 H 4.901916 4.894055 5.649192 5.640330 1.104634 22 O 3.227415 4.008221 4.648457 4.021919 1.420465 23 O 4.015600 3.221815 4.026745 4.637608 1.420452 16 17 18 19 20 16 C 0.000000 17 C 1.383112 0.000000 18 H 3.092486 3.092040 0.000000 19 H 1.081517 2.211476 4.047675 0.000000 20 H 2.213056 1.081320 4.047998 2.692964 0.000000 21 H 2.858173 2.856868 1.807138 3.553746 3.556081 22 O 2.259498 1.392993 2.062721 3.257026 2.110449 23 O 1.393678 2.259330 2.062956 2.110575 3.258748 21 22 23 21 H 0.000000 22 O 2.074732 0.000000 23 O 2.074916 2.287284 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098907 -1.365560 0.287931 2 6 0 2.081526 -0.782832 -0.706512 3 6 0 2.082106 0.775248 -0.712704 4 6 0 1.108615 1.366696 0.285279 5 6 0 0.819254 0.708386 1.465908 6 6 0 0.814563 -0.703047 1.467929 7 1 0 0.957685 -2.444302 0.241310 8 1 0 3.085437 -1.144073 -0.444288 9 1 0 3.088934 1.137324 -0.462879 10 1 0 0.971447 2.445766 0.234924 11 1 0 0.379751 1.250728 2.299259 12 1 0 0.370836 -1.240125 2.302379 13 1 0 1.883473 -1.179636 -1.711270 14 1 0 1.875729 1.164853 -1.718698 15 6 0 -2.590696 0.000709 0.203924 16 6 0 -0.755582 -0.691530 -0.886958 17 6 0 -0.757174 0.691580 -0.889046 18 1 0 -2.869175 0.001835 1.261400 19 1 0 -0.452898 -1.345978 -1.693034 20 1 0 -0.450134 1.346984 -1.692429 21 1 0 -3.491716 0.000257 -0.435122 22 8 0 -1.797491 1.144171 -0.080756 23 8 0 -1.797318 -1.143113 -0.078752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538824 0.9983826 0.9268795 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0884479833 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\gunny_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006163 -0.000619 -0.001510 Ang= -0.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490583452 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108690 -0.000192900 0.000067630 2 6 -0.000075840 0.000212055 -0.000088386 3 6 0.000071447 -0.000174118 -0.000026785 4 6 -0.000050446 0.000175194 -0.000120167 5 6 -0.000035141 -0.000046161 0.000107002 6 6 -0.000055004 0.000027701 0.000006591 7 1 -0.000030604 0.000001468 -0.000011362 8 1 0.000031745 0.000078389 0.000026139 9 1 0.000013659 -0.000054617 0.000044924 10 1 0.000040418 0.000015168 0.000034380 11 1 -0.000012351 -0.000011631 -0.000006036 12 1 -0.000015417 0.000001787 -0.000000591 13 1 0.000000636 0.000036236 -0.000027410 14 1 0.000002401 -0.000066145 -0.000021071 15 6 0.000104727 -0.000103308 -0.000164342 16 6 -0.000250924 -0.000254271 0.000024046 17 6 -0.000130887 0.000293380 0.000192201 18 1 0.000106126 -0.000009962 -0.000002481 19 1 0.000060815 -0.000012649 0.000049599 20 1 -0.000069217 -0.000035715 -0.000039563 21 1 -0.000006425 0.000004165 0.000040111 22 8 0.000168825 0.000070465 -0.000051298 23 8 0.000022764 0.000045470 -0.000033134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293380 RMS 0.000095017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249943 RMS 0.000051478 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00064 0.00232 0.00282 0.00415 Eigenvalues --- 0.01344 0.01453 0.01499 0.01610 0.02301 Eigenvalues --- 0.02370 0.02529 0.02850 0.03208 0.03487 Eigenvalues --- 0.03607 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05474 0.07185 0.07199 0.07503 Eigenvalues --- 0.07537 0.07947 0.08523 0.09179 0.09431 Eigenvalues --- 0.09604 0.10161 0.10657 0.10958 0.11803 Eigenvalues --- 0.11867 0.12625 0.14564 0.18597 0.18975 Eigenvalues --- 0.23087 0.25498 0.25776 0.25891 0.28651 Eigenvalues --- 0.29106 0.29884 0.30412 0.31510 0.31912 Eigenvalues --- 0.31950 0.32761 0.33987 0.35270 0.35271 Eigenvalues --- 0.35972 0.36064 0.37643 0.38792 0.39174 Eigenvalues --- 0.41519 0.41577 0.43837 Eigenvectors required to have negative eigenvalues: R13 R4 D75 D73 D82 1 -0.56420 -0.56068 0.17470 -0.17362 -0.15632 D79 R21 D43 D10 D69 1 0.15526 0.12330 -0.11840 0.11635 0.11340 RFO step: Lambda0=1.317019202D-09 Lambda=-6.57707915D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00425926 RMS(Int)= 0.00001389 Iteration 2 RMS(Cart)= 0.00001635 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86219 0.00009 0.00000 -0.00007 -0.00007 2.86212 R2 2.61314 0.00006 0.00000 -0.00035 -0.00035 2.61279 R3 2.05781 0.00000 0.00000 -0.00006 -0.00006 2.05775 R4 4.33971 0.00000 0.00000 0.01247 0.01247 4.35219 R5 2.94437 -0.00019 0.00000 -0.00077 -0.00077 2.94359 R6 2.07620 0.00001 0.00000 0.00013 0.00013 2.07633 R7 2.07545 0.00001 0.00000 0.00007 0.00007 2.07552 R8 2.86184 0.00009 0.00000 0.00048 0.00048 2.86232 R9 2.07630 0.00001 0.00000 -0.00006 -0.00006 2.07625 R10 2.07561 -0.00001 0.00000 -0.00007 -0.00007 2.07554 R11 2.61233 0.00013 0.00000 0.00097 0.00097 2.61330 R12 2.05776 0.00001 0.00000 0.00003 0.00003 2.05779 R13 4.35703 -0.00001 0.00000 -0.01159 -0.01159 4.34544 R14 2.66724 0.00003 0.00000 0.00004 0.00004 2.66728 R15 2.05431 0.00000 0.00000 -0.00005 -0.00005 2.05426 R16 2.05420 0.00001 0.00000 0.00011 0.00011 2.05431 R17 2.06647 -0.00003 0.00000 0.00003 0.00003 2.06650 R18 2.08746 -0.00002 0.00000 -0.00020 -0.00020 2.08726 R19 2.68429 0.00004 0.00000 -0.00004 -0.00004 2.68425 R20 2.68426 -0.00010 0.00000 0.00027 0.00027 2.68453 R21 2.61370 0.00022 0.00000 0.00055 0.00055 2.61425 R22 2.04377 -0.00001 0.00000 -0.00031 -0.00031 2.04347 R23 2.63367 -0.00020 0.00000 -0.00205 -0.00205 2.63162 R24 2.04340 -0.00001 0.00000 0.00023 0.00023 2.04362 R25 2.63238 -0.00025 0.00000 0.00008 0.00008 2.63245 A1 2.10522 -0.00004 0.00000 0.00092 0.00091 2.10613 A2 2.02324 0.00005 0.00000 0.00064 0.00064 2.02387 A3 1.64594 0.00001 0.00000 -0.00254 -0.00254 1.64340 A4 2.07657 0.00001 0.00000 0.00066 0.00066 2.07723 A5 1.70106 -0.00003 0.00000 -0.00292 -0.00291 1.69815 A6 1.73567 -0.00001 0.00000 0.00020 0.00020 1.73586 A7 1.96881 0.00006 0.00000 0.00045 0.00044 1.96925 A8 1.88557 0.00000 0.00000 0.00028 0.00028 1.88585 A9 1.92268 0.00002 0.00000 0.00020 0.00020 1.92288 A10 1.90647 -0.00007 0.00000 -0.00096 -0.00096 1.90551 A11 1.93663 -0.00004 0.00000 0.00010 0.00010 1.93673 A12 1.83831 0.00003 0.00000 -0.00012 -0.00012 1.83819 A13 1.96891 0.00004 0.00000 0.00019 0.00018 1.96909 A14 1.90601 -0.00004 0.00000 -0.00035 -0.00034 1.90567 A15 1.93722 -0.00005 0.00000 -0.00055 -0.00054 1.93668 A16 1.88652 0.00000 0.00000 -0.00051 -0.00051 1.88602 A17 1.92224 0.00002 0.00000 0.00044 0.00045 1.92269 A18 1.83749 0.00003 0.00000 0.00080 0.00080 1.83829 A19 2.10759 -0.00005 0.00000 -0.00171 -0.00172 2.10587 A20 2.02363 0.00003 0.00000 -0.00013 -0.00013 2.02350 A21 1.64104 0.00003 0.00000 0.00312 0.00312 1.64416 A22 2.07720 0.00001 0.00000 -0.00034 -0.00034 2.07685 A23 1.69730 -0.00004 0.00000 0.00214 0.00215 1.69944 A24 1.73622 0.00002 0.00000 -0.00001 -0.00001 1.73621 A25 2.06932 -0.00001 0.00000 -0.00058 -0.00058 2.06873 A26 2.09642 0.00001 0.00000 0.00032 0.00032 2.09674 A27 2.09030 0.00000 0.00000 -0.00002 -0.00002 2.09028 A28 2.06826 0.00002 0.00000 0.00086 0.00086 2.06912 A29 2.09702 -0.00001 0.00000 -0.00034 -0.00034 2.09668 A30 2.09039 -0.00001 0.00000 -0.00018 -0.00018 2.09021 A31 1.93021 0.00003 0.00000 -0.00014 -0.00014 1.93006 A32 1.91259 -0.00008 0.00000 -0.00021 -0.00021 1.91238 A33 1.91294 -0.00010 0.00000 -0.00102 -0.00102 1.91192 A34 1.91757 -0.00001 0.00000 0.00035 0.00035 1.91792 A35 1.91785 0.00000 0.00000 0.00014 0.00014 1.91799 A36 1.87176 0.00016 0.00000 0.00092 0.00090 1.87266 A37 1.87047 -0.00001 0.00000 -0.00302 -0.00302 1.86745 A38 1.54849 0.00001 0.00000 -0.00410 -0.00409 1.54440 A39 1.78424 -0.00004 0.00000 0.00078 0.00079 1.78502 A40 2.21970 -0.00001 0.00000 0.00195 0.00194 2.22164 A41 1.90079 0.00002 0.00000 0.00112 0.00112 1.90190 A42 2.03235 0.00001 0.00000 0.00054 0.00054 2.03289 A43 1.86618 -0.00001 0.00000 0.00307 0.00306 1.86925 A44 1.54195 0.00005 0.00000 0.00472 0.00473 1.54668 A45 1.78613 -0.00005 0.00000 -0.00038 -0.00037 1.78576 A46 2.22296 -0.00004 0.00000 -0.00268 -0.00269 2.22027 A47 1.90169 0.00003 0.00000 -0.00042 -0.00043 1.90126 A48 2.03335 0.00001 0.00000 -0.00108 -0.00109 2.03226 A49 1.84604 -0.00012 0.00000 0.00119 0.00117 1.84721 A50 1.84624 -0.00010 0.00000 0.00075 0.00074 1.84698 D1 -0.55780 0.00004 0.00000 0.00747 0.00747 -0.55033 D2 1.55132 -0.00001 0.00000 0.00674 0.00674 1.55805 D3 -2.73238 0.00003 0.00000 0.00686 0.00686 -2.72552 D4 3.00240 0.00001 0.00000 0.00167 0.00167 3.00407 D5 -1.17167 -0.00004 0.00000 0.00094 0.00094 -1.17073 D6 0.82782 0.00000 0.00000 0.00106 0.00106 0.82888 D7 1.21020 0.00000 0.00000 0.00264 0.00264 1.21284 D8 -2.96387 -0.00005 0.00000 0.00191 0.00191 -2.96196 D9 -0.96438 -0.00001 0.00000 0.00203 0.00203 -0.96235 D10 0.58407 -0.00005 0.00000 -0.00384 -0.00385 0.58022 D11 -2.80790 -0.00003 0.00000 -0.00233 -0.00233 -2.81023 D12 -2.98867 -0.00001 0.00000 0.00212 0.00212 -2.98654 D13 -0.09745 0.00001 0.00000 0.00364 0.00364 -0.09381 D14 -1.15301 -0.00003 0.00000 0.00077 0.00077 -1.15224 D15 1.73820 -0.00002 0.00000 0.00228 0.00228 1.74049 D16 -1.12925 0.00006 0.00000 0.00204 0.00204 -1.12721 D17 1.11767 0.00005 0.00000 0.00192 0.00192 1.11959 D18 -3.12688 0.00006 0.00000 0.00159 0.00159 -3.12529 D19 0.99428 0.00002 0.00000 0.00198 0.00198 0.99626 D20 -3.04199 0.00000 0.00000 0.00186 0.00186 -3.04013 D21 -1.00335 0.00001 0.00000 0.00153 0.00154 -1.00182 D22 3.10858 0.00001 0.00000 0.00192 0.00192 3.11050 D23 -0.92769 0.00000 0.00000 0.00180 0.00181 -0.92588 D24 1.11094 0.00001 0.00000 0.00148 0.00148 1.11242 D25 0.00856 -0.00002 0.00000 -0.00858 -0.00858 -0.00002 D26 2.10668 -0.00002 0.00000 -0.00934 -0.00934 2.09734 D27 -2.15833 -0.00004 0.00000 -0.00888 -0.00888 -2.16721 D28 -2.08859 -0.00001 0.00000 -0.00856 -0.00856 -2.09715 D29 0.00953 -0.00001 0.00000 -0.00932 -0.00932 0.00020 D30 2.02770 -0.00003 0.00000 -0.00887 -0.00886 2.01884 D31 2.17549 0.00002 0.00000 -0.00790 -0.00790 2.16759 D32 -2.00957 0.00002 0.00000 -0.00866 -0.00866 -2.01824 D33 0.00860 0.00000 0.00000 -0.00821 -0.00821 0.00039 D34 0.54366 -0.00001 0.00000 0.00724 0.00724 0.55090 D35 -3.00770 -0.00002 0.00000 0.00153 0.00153 -3.00617 D36 -1.21733 0.00002 0.00000 0.00310 0.00310 -1.21423 D37 -1.56561 0.00002 0.00000 0.00790 0.00790 -1.55771 D38 1.16621 0.00001 0.00000 0.00219 0.00219 1.16841 D39 2.95659 0.00005 0.00000 0.00376 0.00377 2.96035 D40 2.71876 -0.00003 0.00000 0.00700 0.00700 2.72576 D41 -0.83260 -0.00004 0.00000 0.00129 0.00129 -0.83131 D42 0.95778 0.00000 0.00000 0.00286 0.00286 0.96064 D43 -0.57846 0.00003 0.00000 -0.00354 -0.00354 -0.58199 D44 2.81187 0.00001 0.00000 -0.00228 -0.00228 2.80959 D45 2.98521 0.00003 0.00000 0.00231 0.00231 2.98753 D46 0.09236 0.00002 0.00000 0.00357 0.00357 0.09593 D47 1.15102 0.00003 0.00000 0.00111 0.00111 1.15213 D48 -1.74184 0.00002 0.00000 0.00237 0.00237 -1.73947 D49 1.12589 -0.00006 0.00000 0.00115 0.00116 1.12704 D50 -1.12115 -0.00003 0.00000 0.00164 0.00163 -1.11952 D51 3.12372 -0.00005 0.00000 0.00169 0.00168 3.12541 D52 -0.99848 -0.00001 0.00000 0.00195 0.00195 -0.99652 D53 3.03767 0.00002 0.00000 0.00243 0.00242 3.04009 D54 0.99936 0.00000 0.00000 0.00248 0.00248 1.00184 D55 -3.11255 -0.00002 0.00000 0.00172 0.00173 -3.11082 D56 0.92360 0.00001 0.00000 0.00220 0.00220 0.92580 D57 -1.11471 0.00000 0.00000 0.00225 0.00225 -1.11246 D58 -0.00075 0.00000 0.00000 0.00192 0.00192 0.00117 D59 -2.89294 -0.00001 0.00000 0.00043 0.00043 -2.89250 D60 2.89301 0.00002 0.00000 0.00071 0.00071 2.89372 D61 0.00082 0.00000 0.00000 -0.00077 -0.00077 0.00004 D62 2.38696 -0.00005 0.00000 -0.01116 -0.01116 2.37581 D63 -1.77211 -0.00006 0.00000 -0.01125 -0.01125 -1.78336 D64 0.31175 0.00002 0.00000 -0.01034 -0.01035 0.30141 D65 -2.38556 0.00004 0.00000 0.00873 0.00874 -2.37683 D66 1.77311 0.00006 0.00000 0.00948 0.00948 1.78259 D67 -0.31057 -0.00002 0.00000 0.00844 0.00844 -0.30213 D68 0.00255 0.00000 0.00000 -0.00240 -0.00240 0.00016 D69 1.76902 0.00004 0.00000 0.00527 0.00526 1.77428 D70 -1.91589 0.00005 0.00000 -0.00324 -0.00324 -1.91913 D71 -1.77476 0.00001 0.00000 0.00471 0.00472 -1.77005 D72 -0.00829 0.00005 0.00000 0.01237 0.01237 0.00408 D73 2.58998 0.00005 0.00000 0.00387 0.00387 2.59385 D74 1.92046 -0.00004 0.00000 -0.00243 -0.00243 1.91803 D75 -2.59626 0.00000 0.00000 0.00523 0.00523 -2.59103 D76 0.00201 0.00001 0.00000 -0.00327 -0.00327 -0.00126 D77 2.16685 -0.00003 0.00000 -0.00585 -0.00586 2.16100 D78 0.19159 -0.00001 0.00000 -0.00325 -0.00325 0.18834 D79 -2.46312 -0.00004 0.00000 -0.01001 -0.01001 -2.47313 D80 -2.16643 0.00003 0.00000 0.00526 0.00526 -2.16116 D81 -0.19476 0.00000 0.00000 0.00837 0.00837 -0.18639 D82 2.46982 -0.00001 0.00000 0.00032 0.00031 2.47013 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.022004 0.001800 NO RMS Displacement 0.004258 0.001200 NO Predicted change in Energy=-3.297242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383407 -0.569238 0.067664 2 6 0 -0.376335 0.018550 -0.898893 3 6 0 -0.377093 1.576233 -0.899455 4 6 0 -1.384891 2.163554 0.066794 5 6 0 -1.706243 1.503040 1.238485 6 6 0 -1.706118 0.091576 1.238493 7 1 0 -1.521284 -1.648094 0.014832 8 1 0 0.621244 -0.341795 -0.612134 9 1 0 0.620096 1.937910 -0.613189 10 1 0 -1.522176 3.242531 0.014398 11 1 0 -2.172529 2.042658 2.058912 12 1 0 -2.172377 -0.448063 2.058961 13 1 0 -0.547446 -0.374897 -1.909942 14 1 0 -0.548991 1.968736 -1.910752 15 6 0 -5.071627 0.798067 -0.118145 16 6 0 -3.209533 0.106347 -1.162385 17 6 0 -3.208438 1.489748 -1.161374 18 1 0 -5.370709 0.797485 0.933708 19 1 0 -2.880258 -0.548483 -1.957435 20 1 0 -2.881002 2.144087 -1.957700 21 1 0 -5.960005 0.798453 -0.774475 22 8 0 -4.273068 1.942041 -0.385139 23 8 0 -4.273330 -0.346099 -0.385890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514569 0.000000 3 C 2.559498 1.557683 0.000000 4 C 2.732793 2.559449 1.514675 0.000000 5 C 2.401953 2.922456 2.518489 1.382898 0.000000 6 C 1.382627 2.518348 2.922556 2.401908 1.411464 7 H 1.088914 2.218897 3.541381 3.814442 3.385437 8 H 2.128963 1.098747 2.181298 3.280594 3.499344 9 H 3.280758 2.181387 1.098702 2.129146 3.004940 10 H 3.814666 3.541343 2.218759 1.088937 2.134971 11 H 3.377837 4.008982 3.491859 2.145583 1.087065 12 H 2.145325 3.491761 4.009120 3.377782 2.167317 13 H 2.155812 1.098316 2.203862 3.324535 3.844743 14 H 3.324409 2.203837 1.098330 2.155776 3.387300 15 C 3.937896 4.823171 4.822306 3.935834 3.696382 16 C 2.303079 2.846778 3.201939 3.012027 3.158292 17 C 3.013420 3.202207 2.844749 2.299508 2.831269 18 H 4.303085 5.376703 5.376163 4.301678 3.744196 19 H 2.518337 2.776989 3.449576 3.699834 3.975042 20 H 3.702300 3.451425 2.777031 2.517400 3.465054 21 H 4.850261 5.639246 5.638214 4.847980 4.758460 22 O 3.855087 4.375875 3.946765 2.931702 3.068788 23 O 2.933796 3.947494 4.374902 3.853098 3.556381 6 7 8 9 10 6 C 0.000000 7 H 2.134939 0.000000 8 H 3.004871 2.586491 0.000000 9 H 3.499850 4.223665 2.279705 0.000000 10 H 3.385375 4.890625 4.223054 2.585582 0.000000 11 H 2.167336 4.268962 4.541506 3.866504 2.458189 12 H 1.087095 2.458142 3.866570 4.542154 4.268898 13 H 3.387147 2.504825 1.746779 2.897205 4.211765 14 H 3.844531 4.211258 2.897311 1.746821 2.505164 15 C 3.696789 4.313505 5.826843 5.825807 4.311795 16 C 2.832788 2.704457 3.895955 4.280456 3.750686 17 C 3.157723 3.751800 4.280500 3.893460 2.701512 18 H 3.744386 4.652232 6.292145 6.291518 4.651299 19 H 3.464425 2.635487 3.756737 4.499070 4.483782 20 H 3.976029 4.485572 4.500654 3.756050 2.634797 21 H 4.758915 5.129409 6.681270 6.679978 5.127393 22 O 3.556632 4.541075 5.405712 4.898477 3.068926 23 O 3.069325 3.070753 4.899802 5.404996 4.539531 11 12 13 14 15 11 H 0.000000 12 H 2.490721 0.000000 13 H 4.923136 4.289283 0.000000 14 H 4.289473 4.922898 2.343634 0.000000 15 C 3.833191 3.833835 5.005457 5.003813 0.000000 16 C 3.898901 3.429305 2.806625 3.332722 2.244172 17 C 3.427690 3.898601 3.334387 2.804222 2.244598 18 H 3.611771 3.612051 5.720549 5.719418 1.093547 19 H 4.831763 4.079537 2.339744 3.431237 3.162006 20 H 4.079877 4.832697 3.434100 2.339066 3.161419 21 H 4.890920 4.891656 5.653479 5.651528 1.104529 22 O 3.224247 4.012372 4.644726 4.024545 1.420443 23 O 4.012054 3.225167 4.025639 4.642669 1.420593 16 17 18 19 20 16 C 0.000000 17 C 1.383402 0.000000 18 H 3.089006 3.089338 0.000000 19 H 1.081355 2.212646 4.046317 0.000000 20 H 2.211978 1.081439 4.046259 2.692571 0.000000 21 H 2.862618 2.863337 1.806976 3.563491 3.562444 22 O 2.259423 1.393035 2.062567 3.258028 2.109886 23 O 1.392593 2.259580 2.062369 2.109825 3.257329 21 22 23 21 H 0.000000 22 O 2.074881 0.000000 23 O 2.075060 2.288140 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104500 -1.366599 0.286359 2 6 0 2.083147 -0.777775 -0.708356 3 6 0 2.081740 0.779907 -0.707896 4 6 0 1.101881 1.366192 0.287285 5 6 0 0.814593 0.704803 1.467301 6 6 0 0.815292 -0.706660 1.466400 7 1 0 0.965600 -2.445481 0.236816 8 1 0 3.088700 -1.137877 -0.450608 9 1 0 3.086595 1.141828 -0.450166 10 1 0 0.962708 2.445143 0.239548 11 1 0 0.371852 1.243706 2.301132 12 1 0 0.373018 -1.247014 2.299579 13 1 0 1.883218 -1.170657 -1.714324 14 1 0 1.880699 1.172975 -1.713585 15 6 0 -2.588092 -0.000743 0.207468 16 6 0 -0.756487 -0.691015 -0.890283 17 6 0 -0.755926 0.692385 -0.888416 18 1 0 -2.856829 -0.002115 1.267479 19 1 0 -0.449925 -1.345204 -1.694886 20 1 0 -0.451770 1.347365 -1.693401 21 1 0 -3.494960 -0.000321 -0.423067 22 8 0 -1.797998 1.143737 -0.081624 23 8 0 -1.797352 -1.144402 -0.083837 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533160 0.9987362 0.9271703 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1062453885 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\gunny_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001226 0.000163 -0.000610 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586227 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021608 -0.000016125 -0.000044925 2 6 0.000030555 0.000002210 -0.000002659 3 6 -0.000034140 -0.000012399 -0.000009899 4 6 0.000025971 -0.000003063 0.000078245 5 6 -0.000008551 0.000017787 -0.000071766 6 6 -0.000007654 0.000010730 0.000051109 7 1 0.000024510 -0.000006113 0.000020832 8 1 -0.000005204 -0.000001234 -0.000010440 9 1 0.000001339 0.000000451 0.000005478 10 1 -0.000011507 -0.000003297 -0.000001497 11 1 -0.000007616 0.000001514 -0.000001414 12 1 -0.000006930 0.000005699 -0.000007630 13 1 -0.000008875 0.000002592 -0.000002330 14 1 0.000003135 -0.000004255 -0.000000257 15 6 -0.000022546 -0.000008041 0.000038712 16 6 0.000137090 0.000025278 0.000003348 17 6 -0.000099715 -0.000030783 -0.000094099 18 1 -0.000009137 0.000016922 0.000013564 19 1 -0.000026168 0.000014689 -0.000024136 20 1 0.000030287 0.000004449 0.000015642 21 1 0.000002084 -0.000016241 -0.000000941 22 8 0.000066464 -0.000009970 0.000033146 23 8 -0.000051785 0.000009200 0.000011917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137090 RMS 0.000033017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064192 RMS 0.000013334 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03873 0.00018 0.00179 0.00370 0.00519 Eigenvalues --- 0.01346 0.01461 0.01498 0.01615 0.02309 Eigenvalues --- 0.02376 0.02530 0.02854 0.03200 0.03507 Eigenvalues --- 0.03613 0.04080 0.04362 0.04643 0.05176 Eigenvalues --- 0.05189 0.05474 0.06993 0.07198 0.07486 Eigenvalues --- 0.07503 0.07951 0.08523 0.09124 0.09438 Eigenvalues --- 0.09596 0.10196 0.10656 0.10961 0.11805 Eigenvalues --- 0.11868 0.12628 0.14565 0.18599 0.18970 Eigenvalues --- 0.23102 0.25487 0.25800 0.25891 0.28649 Eigenvalues --- 0.29141 0.29884 0.30412 0.31510 0.31905 Eigenvalues --- 0.31922 0.32775 0.33997 0.35270 0.35272 Eigenvalues --- 0.35972 0.36064 0.37782 0.38792 0.39219 Eigenvalues --- 0.41525 0.41568 0.43836 Eigenvectors required to have negative eigenvalues: R4 R13 D73 D75 D79 1 -0.56741 -0.55850 -0.17568 0.17298 0.15564 D82 R21 D10 D43 D71 1 -0.15305 0.12262 0.11739 -0.11605 -0.11506 RFO step: Lambda0=3.818731793D-09 Lambda=-7.94320272D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00282556 RMS(Int)= 0.00000507 Iteration 2 RMS(Cart)= 0.00000636 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86212 0.00001 0.00000 0.00007 0.00007 2.86219 R2 2.61279 0.00004 0.00000 0.00021 0.00021 2.61300 R3 2.05775 0.00000 0.00000 0.00004 0.00004 2.05779 R4 4.35219 -0.00001 0.00000 -0.00065 -0.00065 4.35154 R5 2.94359 0.00000 0.00000 0.00003 0.00003 2.94362 R6 2.07633 -0.00001 0.00000 -0.00006 -0.00006 2.07627 R7 2.07552 0.00000 0.00000 0.00007 0.00007 2.07559 R8 2.86232 0.00000 0.00000 -0.00010 -0.00010 2.86222 R9 2.07625 0.00000 0.00000 0.00006 0.00006 2.07630 R10 2.07554 0.00000 0.00000 -0.00009 -0.00009 2.07545 R11 2.61330 -0.00006 0.00000 -0.00029 -0.00029 2.61301 R12 2.05779 0.00000 0.00000 -0.00003 -0.00003 2.05776 R13 4.34544 -0.00001 0.00000 -0.00026 -0.00026 4.34518 R14 2.66728 0.00000 0.00000 0.00000 0.00000 2.66728 R15 2.05426 0.00000 0.00000 0.00001 0.00001 2.05427 R16 2.05431 -0.00001 0.00000 -0.00004 -0.00004 2.05427 R17 2.06650 0.00001 0.00000 0.00001 0.00001 2.06652 R18 2.08726 0.00000 0.00000 0.00005 0.00005 2.08731 R19 2.68425 0.00002 0.00000 0.00016 0.00016 2.68441 R20 2.68453 0.00000 0.00000 -0.00028 -0.00028 2.68425 R21 2.61425 -0.00004 0.00000 -0.00007 -0.00007 2.61418 R22 2.04347 0.00000 0.00000 0.00005 0.00005 2.04351 R23 2.63162 0.00006 0.00000 0.00072 0.00072 2.63234 R24 2.04362 0.00000 0.00000 -0.00001 -0.00001 2.04361 R25 2.63245 -0.00001 0.00000 0.00006 0.00006 2.63252 A1 2.10613 0.00000 0.00000 0.00077 0.00077 2.10690 A2 2.02387 0.00000 0.00000 -0.00029 -0.00029 2.02358 A3 1.64340 0.00001 0.00000 -0.00098 -0.00099 1.64241 A4 2.07723 0.00000 0.00000 -0.00027 -0.00027 2.07696 A5 1.69815 -0.00002 0.00000 -0.00057 -0.00056 1.69758 A6 1.73586 0.00002 0.00000 0.00109 0.00109 1.73695 A7 1.96925 -0.00002 0.00000 -0.00015 -0.00016 1.96909 A8 1.88585 0.00001 0.00000 0.00060 0.00060 1.88645 A9 1.92288 0.00000 0.00000 -0.00047 -0.00047 1.92241 A10 1.90551 0.00000 0.00000 0.00017 0.00018 1.90568 A11 1.93673 0.00001 0.00000 0.00005 0.00005 1.93678 A12 1.83819 0.00000 0.00000 -0.00017 -0.00017 1.83801 A13 1.96909 0.00001 0.00000 0.00015 0.00015 1.96924 A14 1.90567 0.00000 0.00000 -0.00010 -0.00010 1.90557 A15 1.93668 -0.00001 0.00000 -0.00008 -0.00008 1.93660 A16 1.88602 -0.00001 0.00000 -0.00056 -0.00055 1.88546 A17 1.92269 0.00000 0.00000 0.00039 0.00039 1.92308 A18 1.83829 0.00000 0.00000 0.00017 0.00017 1.83846 A19 2.10587 0.00001 0.00000 -0.00058 -0.00058 2.10529 A20 2.02350 0.00000 0.00000 0.00033 0.00034 2.02383 A21 1.64416 0.00000 0.00000 0.00128 0.00128 1.64545 A22 2.07685 -0.00001 0.00000 0.00009 0.00009 2.07694 A23 1.69944 -0.00001 0.00000 -0.00015 -0.00015 1.69929 A24 1.73621 0.00000 0.00000 -0.00075 -0.00075 1.73546 A25 2.06873 0.00002 0.00000 0.00000 -0.00001 2.06873 A26 2.09674 -0.00001 0.00000 0.00012 0.00012 2.09686 A27 2.09028 -0.00001 0.00000 -0.00007 -0.00007 2.09021 A28 2.06912 -0.00001 0.00000 0.00003 0.00003 2.06915 A29 2.09668 0.00001 0.00000 -0.00021 -0.00021 2.09647 A30 2.09021 0.00000 0.00000 0.00002 0.00002 2.09023 A31 1.93006 0.00000 0.00000 0.00014 0.00014 1.93020 A32 1.91238 0.00000 0.00000 -0.00022 -0.00022 1.91217 A33 1.91192 0.00002 0.00000 0.00047 0.00047 1.91239 A34 1.91792 0.00001 0.00000 0.00020 0.00020 1.91813 A35 1.91799 -0.00001 0.00000 -0.00020 -0.00020 1.91779 A36 1.87266 -0.00003 0.00000 -0.00040 -0.00040 1.87226 A37 1.86745 0.00001 0.00000 0.00032 0.00032 1.86777 A38 1.54440 0.00002 0.00000 0.00034 0.00034 1.54473 A39 1.78502 -0.00001 0.00000 0.00052 0.00052 1.78554 A40 2.22164 -0.00001 0.00000 -0.00018 -0.00018 2.22146 A41 1.90190 -0.00001 0.00000 -0.00055 -0.00055 1.90135 A42 2.03289 0.00002 0.00000 0.00014 0.00014 2.03303 A43 1.86925 0.00000 0.00000 -0.00023 -0.00024 1.86901 A44 1.54668 0.00000 0.00000 0.00044 0.00044 1.54711 A45 1.78576 -0.00004 0.00000 -0.00231 -0.00231 1.78345 A46 2.22027 0.00000 0.00000 0.00037 0.00036 2.22063 A47 1.90126 0.00001 0.00000 0.00018 0.00018 1.90145 A48 2.03226 0.00001 0.00000 0.00047 0.00047 2.03274 A49 1.84721 0.00002 0.00000 -0.00038 -0.00038 1.84683 A50 1.84698 0.00001 0.00000 -0.00006 -0.00006 1.84692 D1 -0.55033 0.00001 0.00000 0.00534 0.00534 -0.54499 D2 1.55805 0.00001 0.00000 0.00587 0.00587 1.56393 D3 -2.72552 0.00001 0.00000 0.00575 0.00575 -2.71977 D4 3.00407 0.00001 0.00000 0.00487 0.00487 3.00894 D5 -1.17073 0.00001 0.00000 0.00541 0.00541 -1.16532 D6 0.82888 0.00001 0.00000 0.00529 0.00529 0.83416 D7 1.21284 -0.00001 0.00000 0.00421 0.00421 1.21705 D8 -2.96196 -0.00001 0.00000 0.00475 0.00474 -2.95721 D9 -0.96235 -0.00001 0.00000 0.00462 0.00462 -0.95773 D10 0.58022 0.00000 0.00000 -0.00053 -0.00053 0.57970 D11 -2.81023 -0.00001 0.00000 -0.00125 -0.00125 -2.81148 D12 -2.98654 0.00000 0.00000 -0.00004 -0.00004 -2.98658 D13 -0.09381 -0.00001 0.00000 -0.00076 -0.00076 -0.09458 D14 -1.15224 0.00000 0.00000 0.00082 0.00082 -1.15143 D15 1.74049 0.00000 0.00000 0.00009 0.00010 1.74058 D16 -1.12721 0.00000 0.00000 0.00186 0.00186 -1.12535 D17 1.11959 0.00000 0.00000 0.00185 0.00186 1.12145 D18 -3.12529 0.00002 0.00000 0.00212 0.00212 -3.12316 D19 0.99626 0.00000 0.00000 0.00236 0.00236 0.99861 D20 -3.04013 0.00000 0.00000 0.00235 0.00235 -3.03777 D21 -1.00182 0.00002 0.00000 0.00262 0.00262 -0.99920 D22 3.11050 -0.00001 0.00000 0.00219 0.00219 3.11269 D23 -0.92588 -0.00001 0.00000 0.00219 0.00219 -0.92369 D24 1.11242 0.00001 0.00000 0.00246 0.00246 1.11488 D25 -0.00002 0.00000 0.00000 -0.00695 -0.00695 -0.00697 D26 2.09734 0.00000 0.00000 -0.00762 -0.00762 2.08972 D27 -2.16721 0.00000 0.00000 -0.00752 -0.00752 -2.17473 D28 -2.09715 0.00000 0.00000 -0.00773 -0.00773 -2.10489 D29 0.00020 0.00000 0.00000 -0.00841 -0.00841 -0.00820 D30 2.01884 0.00000 0.00000 -0.00830 -0.00830 2.01054 D31 2.16759 0.00000 0.00000 -0.00765 -0.00765 2.15993 D32 -2.01824 0.00000 0.00000 -0.00833 -0.00833 -2.02657 D33 0.00039 -0.00001 0.00000 -0.00822 -0.00822 -0.00782 D34 0.55090 -0.00001 0.00000 0.00495 0.00495 0.55585 D35 -3.00617 0.00000 0.00000 0.00457 0.00457 -3.00160 D36 -1.21423 0.00000 0.00000 0.00445 0.00445 -1.20978 D37 -1.55771 -0.00001 0.00000 0.00536 0.00536 -1.55234 D38 1.16841 0.00000 0.00000 0.00498 0.00498 1.17339 D39 2.96035 0.00000 0.00000 0.00486 0.00486 2.96521 D40 2.72576 -0.00001 0.00000 0.00526 0.00526 2.73102 D41 -0.83131 0.00000 0.00000 0.00488 0.00488 -0.82643 D42 0.96064 0.00000 0.00000 0.00476 0.00476 0.96539 D43 -0.58199 0.00001 0.00000 -0.00012 -0.00012 -0.58211 D44 2.80959 0.00001 0.00000 -0.00033 -0.00033 2.80927 D45 2.98753 0.00000 0.00000 0.00022 0.00022 2.98774 D46 0.09593 0.00000 0.00000 0.00001 0.00001 0.09594 D47 1.15213 0.00001 0.00000 0.00117 0.00117 1.15330 D48 -1.73947 0.00001 0.00000 0.00097 0.00097 -1.73850 D49 1.12704 0.00000 0.00000 0.00173 0.00173 1.12877 D50 -1.11952 0.00000 0.00000 0.00123 0.00122 -1.11830 D51 3.12541 -0.00001 0.00000 0.00083 0.00083 3.12624 D52 -0.99652 -0.00001 0.00000 0.00209 0.00209 -0.99443 D53 3.04009 -0.00001 0.00000 0.00159 0.00159 3.04168 D54 1.00184 -0.00001 0.00000 0.00120 0.00120 1.00304 D55 -3.11082 0.00000 0.00000 0.00224 0.00223 -3.10859 D56 0.92580 0.00000 0.00000 0.00173 0.00173 0.92753 D57 -1.11246 0.00000 0.00000 0.00134 0.00134 -1.11112 D58 0.00117 0.00000 0.00000 -0.00200 -0.00200 -0.00083 D59 -2.89250 0.00000 0.00000 -0.00124 -0.00125 -2.89375 D60 2.89372 0.00000 0.00000 -0.00177 -0.00177 2.89195 D61 0.00004 0.00000 0.00000 -0.00101 -0.00101 -0.00097 D62 2.37581 0.00001 0.00000 0.00364 0.00364 2.37945 D63 -1.78336 0.00002 0.00000 0.00380 0.00380 -1.77955 D64 0.30141 0.00000 0.00000 0.00343 0.00343 0.30484 D65 -2.37683 0.00002 0.00000 -0.00294 -0.00294 -2.37977 D66 1.78259 0.00001 0.00000 -0.00329 -0.00329 1.77930 D67 -0.30213 0.00001 0.00000 -0.00318 -0.00318 -0.30531 D68 0.00016 0.00000 0.00000 -0.00268 -0.00268 -0.00253 D69 1.77428 0.00000 0.00000 -0.00212 -0.00213 1.77215 D70 -1.91913 0.00004 0.00000 0.00001 0.00000 -1.91913 D71 -1.77005 -0.00003 0.00000 -0.00332 -0.00332 -1.77337 D72 0.00408 -0.00003 0.00000 -0.00276 -0.00276 0.00132 D73 2.59385 0.00001 0.00000 -0.00063 -0.00063 2.59322 D74 1.91803 -0.00002 0.00000 -0.00218 -0.00218 1.91585 D75 -2.59103 -0.00002 0.00000 -0.00162 -0.00162 -2.59266 D76 -0.00126 0.00002 0.00000 0.00051 0.00051 -0.00075 D77 2.16100 -0.00002 0.00000 0.00207 0.00207 2.16307 D78 0.18834 -0.00002 0.00000 0.00168 0.00168 0.19001 D79 -2.47313 0.00000 0.00000 0.00276 0.00276 -2.47037 D80 -2.16116 0.00000 0.00000 -0.00116 -0.00116 -2.16232 D81 -0.18639 -0.00001 0.00000 -0.00243 -0.00243 -0.18881 D82 2.47013 0.00002 0.00000 -0.00058 -0.00058 2.46955 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.013805 0.001800 NO RMS Displacement 0.002826 0.001200 NO Predicted change in Energy=-3.951135D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.382038 -0.569246 0.067660 2 6 0 -0.377381 0.019297 -0.901009 3 6 0 -0.375855 1.576991 -0.897655 4 6 0 -1.386042 2.163552 0.066475 5 6 0 -1.707619 1.503050 1.237929 6 6 0 -1.705012 0.091587 1.238538 7 1 0 -1.518131 -1.648392 0.015711 8 1 0 0.620789 -0.343392 -0.619440 9 1 0 0.620729 1.936387 -0.606333 10 1 0 -1.524932 3.242274 0.013429 11 1 0 -2.175677 2.042134 2.057705 12 1 0 -2.170280 -0.448532 2.059225 13 1 0 -0.553298 -0.371415 -1.912334 14 1 0 -0.543091 1.972191 -1.908631 15 6 0 -5.071524 0.799265 -0.117860 16 6 0 -3.209528 0.104656 -1.160640 17 6 0 -3.208279 1.488018 -1.162430 18 1 0 -5.372847 0.801300 0.933358 19 1 0 -2.882000 -0.551676 -1.955205 20 1 0 -2.880395 2.141017 -1.959663 21 1 0 -5.958432 0.798521 -0.776222 22 8 0 -4.271618 1.942254 -0.385500 23 8 0 -4.273061 -0.345495 -0.381770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514608 0.000000 3 C 2.559408 1.557699 0.000000 4 C 2.732801 2.559541 1.514621 0.000000 5 C 2.402070 2.923373 2.517892 1.382743 0.000000 6 C 1.382739 2.519026 2.921712 2.401773 1.411466 7 H 1.088933 2.218755 3.541487 3.814569 3.385455 8 H 2.129421 1.098712 2.181416 3.283690 3.504376 9 H 3.277733 2.181350 1.098732 2.128710 3.001714 10 H 3.814583 3.541278 2.218922 1.088919 2.134871 11 H 3.377788 4.009954 3.491399 2.145522 1.087071 12 H 2.145281 3.492326 4.008222 3.377731 2.167315 13 H 2.155533 1.098353 2.203939 3.321928 3.843206 14 H 3.326929 2.203759 1.098282 2.155975 3.387780 15 C 3.939486 4.822515 4.823095 3.934213 3.694501 16 C 2.302734 2.845303 3.204159 3.011638 3.156639 17 C 3.013406 3.199917 2.846164 2.299370 2.830889 18 H 4.307481 5.378765 5.378125 4.301375 3.744211 19 H 2.518368 2.776770 3.454041 3.701019 3.974566 20 H 3.701438 3.447829 2.778256 2.517704 3.465112 21 H 4.850393 5.636567 5.637901 4.845637 4.756320 22 O 3.855212 4.373625 3.946225 2.929130 3.066352 23 O 2.934292 3.947025 4.376107 3.851120 3.552751 6 7 8 9 10 6 C 0.000000 7 H 2.134889 0.000000 8 H 3.008428 2.584845 0.000000 9 H 3.495126 4.220462 2.279816 0.000000 10 H 3.385284 4.890671 4.226304 2.587143 0.000000 11 H 2.167302 4.268733 4.547314 3.863699 2.458225 12 H 1.087074 2.457827 3.869931 4.536823 4.268935 13 H 3.386563 2.505780 1.746666 2.899987 4.208489 14 H 3.845959 4.214548 2.894573 1.746922 2.504283 15 C 3.697841 4.316881 5.827493 5.825237 4.308578 16 C 2.831923 2.705143 3.894223 4.281747 3.749793 17 C 3.158240 3.752557 4.279097 3.895071 2.700688 18 H 3.748312 4.658530 6.296442 6.291424 4.648771 19 H 3.463969 2.635799 3.754622 4.503223 4.484553 20 H 3.976202 4.485252 4.497419 3.759155 2.634984 21 H 4.759264 5.131356 6.679424 6.678994 5.123613 22 O 3.556675 4.542620 5.405049 4.897332 3.064879 23 O 3.067787 3.073300 4.899619 5.404313 4.536572 11 12 13 14 15 11 H 0.000000 12 H 2.490672 0.000000 13 H 4.921234 4.288807 0.000000 14 H 4.289761 4.924584 2.343631 0.000000 15 C 3.829326 3.835872 5.000499 5.008924 0.000000 16 C 3.896205 3.428350 2.801293 3.340219 2.244304 17 C 3.426745 3.899581 3.326976 2.809710 2.244368 18 H 3.609116 3.617471 5.718503 5.724895 1.093553 19 H 4.830134 4.078338 2.336062 3.441304 3.161471 20 H 4.079908 4.833373 3.424900 2.343949 3.161263 21 H 4.887428 4.893363 5.645793 5.655597 1.104558 22 O 3.220590 4.013498 4.637908 4.027746 1.420529 23 O 4.006349 3.223471 4.022429 4.649264 1.420446 16 17 18 19 20 16 C 0.000000 17 C 1.383364 0.000000 18 H 3.090322 3.090188 0.000000 19 H 1.081379 2.212533 4.047056 0.000000 20 H 2.212133 1.081433 4.046817 2.692698 0.000000 21 H 2.861066 2.861451 1.807093 3.560543 3.560497 22 O 2.259567 1.393068 2.062490 3.258021 2.110212 23 O 1.392974 2.259416 2.062579 2.110275 3.257608 21 22 23 21 H 0.000000 22 O 2.075122 0.000000 23 O 2.074811 2.287753 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.105697 -1.366727 0.285526 2 6 0 2.082280 -0.776308 -0.710330 3 6 0 2.083101 0.781381 -0.704869 4 6 0 1.100259 1.366067 0.288227 5 6 0 0.812250 0.703789 1.467386 6 6 0 0.815597 -0.707672 1.465973 7 1 0 0.968743 -2.445876 0.235953 8 1 0 3.088194 -1.138830 -0.457577 9 1 0 3.087334 1.140928 -0.441327 10 1 0 0.959373 2.444784 0.240616 11 1 0 0.367266 1.241495 2.300804 12 1 0 0.373981 -1.249167 2.298733 13 1 0 1.878058 -1.165735 -1.716819 14 1 0 1.887164 1.177869 -1.710170 15 6 0 -2.588259 0.000001 0.206216 16 6 0 -0.756115 -0.692157 -0.889716 17 6 0 -0.755628 0.691207 -0.889631 18 1 0 -2.859760 0.000434 1.265530 19 1 0 -0.450833 -1.347223 -1.694124 20 1 0 -0.450736 1.345475 -1.694908 21 1 0 -3.493416 -0.000334 -0.426825 22 8 0 -1.796822 1.143795 -0.082341 23 8 0 -1.796986 -1.143958 -0.081730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536768 0.9990155 0.9273769 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1481114152 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\gunny_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000222 0.000141 -0.000071 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490585969 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006882 0.000015473 0.000023892 2 6 -0.000013927 0.000012182 -0.000002477 3 6 0.000019595 -0.000021094 -0.000003609 4 6 0.000034048 0.000033324 -0.000004194 5 6 -0.000028085 -0.000025002 0.000034938 6 6 0.000014721 -0.000007531 -0.000039479 7 1 -0.000002910 0.000001647 -0.000000696 8 1 0.000001913 0.000003598 0.000014509 9 1 0.000000578 -0.000000668 -0.000017391 10 1 0.000007303 0.000002971 -0.000000392 11 1 0.000005676 -0.000001646 0.000001070 12 1 -0.000001323 0.000000468 0.000002109 13 1 0.000011697 0.000003069 -0.000003970 14 1 -0.000015689 -0.000002994 -0.000003578 15 6 0.000067841 0.000060026 -0.000028468 16 6 -0.000130270 -0.000020331 0.000064095 17 6 0.000006010 0.000014486 0.000038591 18 1 0.000018119 -0.000016742 -0.000005127 19 1 -0.000019911 -0.000001873 -0.000001017 20 1 0.000002416 0.000002397 0.000006495 21 1 -0.000001367 0.000019816 0.000010083 22 8 -0.000072606 -0.000010865 -0.000046218 23 8 0.000103054 -0.000060712 -0.000039164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130270 RMS 0.000031178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116608 RMS 0.000015693 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03862 0.00059 0.00224 0.00376 0.00510 Eigenvalues --- 0.01346 0.01463 0.01498 0.01616 0.02313 Eigenvalues --- 0.02375 0.02531 0.02847 0.03200 0.03504 Eigenvalues --- 0.03612 0.04080 0.04362 0.04643 0.05165 Eigenvalues --- 0.05189 0.05472 0.06830 0.07197 0.07469 Eigenvalues --- 0.07503 0.07955 0.08523 0.09099 0.09427 Eigenvalues --- 0.09585 0.10226 0.10656 0.10958 0.11805 Eigenvalues --- 0.11867 0.12624 0.14564 0.18598 0.18960 Eigenvalues --- 0.23094 0.25487 0.25802 0.25890 0.28646 Eigenvalues --- 0.29116 0.29884 0.30412 0.31510 0.31904 Eigenvalues --- 0.31919 0.32783 0.33999 0.35270 0.35272 Eigenvalues --- 0.35972 0.36064 0.37787 0.38792 0.39221 Eigenvalues --- 0.41520 0.41571 0.43836 Eigenvectors required to have negative eigenvalues: R4 R13 D73 D75 D79 1 -0.56761 -0.55794 -0.17616 0.17340 0.15641 D82 R21 D10 D43 D71 1 -0.15379 0.12249 0.11741 -0.11558 -0.11492 RFO step: Lambda0=3.969314499D-09 Lambda=-1.00846545D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00250569 RMS(Int)= 0.00000388 Iteration 2 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86219 0.00000 0.00000 0.00003 0.00003 2.86222 R2 2.61300 -0.00003 0.00000 0.00004 0.00004 2.61303 R3 2.05779 0.00000 0.00000 -0.00001 -0.00001 2.05777 R4 4.35154 0.00000 0.00000 -0.00236 -0.00236 4.34918 R5 2.94362 -0.00002 0.00000 -0.00004 -0.00004 2.94358 R6 2.07627 0.00000 0.00000 0.00002 0.00002 2.07629 R7 2.07559 0.00000 0.00000 -0.00006 -0.00006 2.07553 R8 2.86222 0.00001 0.00000 0.00002 0.00002 2.86223 R9 2.07630 0.00000 0.00000 -0.00002 -0.00002 2.07629 R10 2.07545 0.00000 0.00000 0.00007 0.00007 2.07552 R11 2.61301 0.00004 0.00000 0.00005 0.00005 2.61305 R12 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R13 4.34518 0.00002 0.00000 0.00271 0.00271 4.34788 R14 2.66728 0.00000 0.00000 -0.00003 -0.00003 2.66725 R15 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R16 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R17 2.06652 -0.00001 0.00000 0.00002 0.00002 2.06654 R18 2.08731 0.00000 0.00000 -0.00005 -0.00005 2.08726 R19 2.68441 -0.00006 0.00000 0.00000 0.00000 2.68441 R20 2.68425 0.00003 0.00000 0.00012 0.00012 2.68438 R21 2.61418 0.00003 0.00000 0.00004 0.00003 2.61421 R22 2.04351 0.00000 0.00000 0.00003 0.00003 2.04354 R23 2.63234 -0.00012 0.00000 -0.00021 -0.00021 2.63213 R24 2.04361 0.00000 0.00000 -0.00005 -0.00005 2.04356 R25 2.63252 -0.00003 0.00000 -0.00035 -0.00035 2.63217 A1 2.10690 0.00000 0.00000 -0.00078 -0.00078 2.10612 A2 2.02358 0.00000 0.00000 0.00011 0.00012 2.02370 A3 1.64241 0.00001 0.00000 0.00127 0.00127 1.64368 A4 2.07696 0.00000 0.00000 0.00004 0.00004 2.07700 A5 1.69758 0.00000 0.00000 0.00090 0.00091 1.69849 A6 1.73695 -0.00001 0.00000 -0.00071 -0.00071 1.73624 A7 1.96909 0.00001 0.00000 0.00008 0.00007 1.96917 A8 1.88645 0.00000 0.00000 -0.00046 -0.00046 1.88599 A9 1.92241 0.00000 0.00000 0.00033 0.00033 1.92274 A10 1.90568 -0.00001 0.00000 -0.00008 -0.00008 1.90560 A11 1.93678 -0.00001 0.00000 -0.00008 -0.00008 1.93670 A12 1.83801 0.00000 0.00000 0.00021 0.00021 1.83822 A13 1.96924 -0.00001 0.00000 -0.00006 -0.00006 1.96917 A14 1.90557 0.00000 0.00000 0.00003 0.00003 1.90560 A15 1.93660 0.00000 0.00000 0.00007 0.00007 1.93667 A16 1.88546 0.00001 0.00000 0.00045 0.00045 1.88591 A17 1.92308 0.00000 0.00000 -0.00029 -0.00029 1.92278 A18 1.83846 0.00000 0.00000 -0.00019 -0.00019 1.83827 A19 2.10529 0.00000 0.00000 0.00068 0.00068 2.10597 A20 2.02383 0.00000 0.00000 -0.00015 -0.00015 2.02369 A21 1.64545 0.00000 0.00000 -0.00140 -0.00140 1.64405 A22 2.07694 0.00001 0.00000 0.00002 0.00002 2.07696 A23 1.69929 -0.00001 0.00000 -0.00053 -0.00053 1.69877 A24 1.73546 0.00000 0.00000 0.00061 0.00061 1.73607 A25 2.06873 -0.00001 0.00000 0.00017 0.00017 2.06890 A26 2.09686 0.00001 0.00000 -0.00016 -0.00016 2.09670 A27 2.09021 0.00000 0.00000 0.00003 0.00003 2.09024 A28 2.06915 0.00001 0.00000 -0.00019 -0.00019 2.06896 A29 2.09647 0.00000 0.00000 0.00020 0.00020 2.09667 A30 2.09023 -0.00001 0.00000 0.00001 0.00001 2.09024 A31 1.93020 0.00000 0.00000 -0.00016 -0.00016 1.93004 A32 1.91217 -0.00001 0.00000 0.00002 0.00002 1.91219 A33 1.91239 -0.00003 0.00000 -0.00016 -0.00016 1.91223 A34 1.91813 -0.00002 0.00000 -0.00014 -0.00014 1.91799 A35 1.91779 0.00001 0.00000 0.00014 0.00014 1.91793 A36 1.87226 0.00005 0.00000 0.00032 0.00031 1.87258 A37 1.86777 -0.00001 0.00000 0.00048 0.00048 1.86825 A38 1.54473 0.00001 0.00000 0.00088 0.00088 1.54561 A39 1.78554 -0.00002 0.00000 -0.00041 -0.00041 1.78513 A40 2.22146 -0.00001 0.00000 -0.00041 -0.00041 2.22105 A41 1.90135 0.00003 0.00000 0.00021 0.00021 1.90156 A42 2.03303 -0.00002 0.00000 -0.00038 -0.00038 2.03265 A43 1.86901 0.00000 0.00000 -0.00052 -0.00052 1.86849 A44 1.54711 0.00000 0.00000 -0.00113 -0.00113 1.54598 A45 1.78345 0.00001 0.00000 0.00152 0.00152 1.78497 A46 2.22063 0.00000 0.00000 0.00024 0.00024 2.22087 A47 1.90145 0.00000 0.00000 0.00009 0.00009 1.90154 A48 2.03274 0.00000 0.00000 -0.00015 -0.00015 2.03259 A49 1.84683 -0.00004 0.00000 0.00037 0.00036 1.84719 A50 1.84692 -0.00004 0.00000 0.00028 0.00028 1.84719 D1 -0.54499 0.00000 0.00000 -0.00509 -0.00509 -0.55008 D2 1.56393 -0.00001 0.00000 -0.00546 -0.00546 1.55847 D3 -2.71977 0.00000 0.00000 -0.00530 -0.00530 -2.72507 D4 3.00894 0.00000 0.00000 -0.00351 -0.00351 3.00543 D5 -1.16532 0.00000 0.00000 -0.00388 -0.00388 -1.16920 D6 0.83416 0.00000 0.00000 -0.00372 -0.00372 0.83045 D7 1.21705 0.00000 0.00000 -0.00338 -0.00339 1.21367 D8 -2.95721 0.00000 0.00000 -0.00375 -0.00375 -2.96097 D9 -0.95773 0.00000 0.00000 -0.00359 -0.00359 -0.96132 D10 0.57970 0.00000 0.00000 0.00115 0.00115 0.58084 D11 -2.81148 0.00000 0.00000 0.00128 0.00128 -2.81020 D12 -2.98658 -0.00001 0.00000 -0.00047 -0.00047 -2.98705 D13 -0.09458 0.00000 0.00000 -0.00034 -0.00034 -0.09492 D14 -1.15143 -0.00001 0.00000 -0.00074 -0.00074 -1.15217 D15 1.74058 -0.00001 0.00000 -0.00062 -0.00062 1.73997 D16 -1.12535 0.00001 0.00000 -0.00167 -0.00167 -1.12702 D17 1.12145 0.00000 0.00000 -0.00167 -0.00167 1.11977 D18 -3.12316 -0.00002 0.00000 -0.00190 -0.00190 -3.12506 D19 0.99861 0.00001 0.00000 -0.00206 -0.00206 0.99655 D20 -3.03777 0.00000 0.00000 -0.00207 -0.00207 -3.03984 D21 -0.99920 -0.00002 0.00000 -0.00230 -0.00230 -1.00149 D22 3.11269 0.00001 0.00000 -0.00195 -0.00195 3.11074 D23 -0.92369 0.00000 0.00000 -0.00196 -0.00196 -0.92565 D24 1.11488 -0.00002 0.00000 -0.00218 -0.00218 1.11270 D25 -0.00697 0.00000 0.00000 0.00642 0.00642 -0.00055 D26 2.08972 0.00001 0.00000 0.00696 0.00696 2.09668 D27 -2.17473 0.00001 0.00000 0.00679 0.00679 -2.16794 D28 -2.10489 0.00001 0.00000 0.00700 0.00700 -2.09788 D29 -0.00820 0.00001 0.00000 0.00755 0.00755 -0.00065 D30 2.01054 0.00001 0.00000 0.00738 0.00738 2.01792 D31 2.15993 0.00001 0.00000 0.00685 0.00685 2.16678 D32 -2.02657 0.00001 0.00000 0.00739 0.00739 -2.01917 D33 -0.00782 0.00001 0.00000 0.00722 0.00722 -0.00060 D34 0.55585 -0.00001 0.00000 -0.00485 -0.00485 0.55100 D35 -3.00160 0.00000 0.00000 -0.00344 -0.00344 -3.00503 D36 -1.20978 0.00000 0.00000 -0.00350 -0.00350 -1.21327 D37 -1.55234 -0.00001 0.00000 -0.00516 -0.00516 -1.55750 D38 1.17339 0.00000 0.00000 -0.00374 -0.00374 1.16965 D39 2.96521 0.00000 0.00000 -0.00380 -0.00380 2.96141 D40 2.73102 -0.00001 0.00000 -0.00502 -0.00502 2.72600 D41 -0.82643 0.00000 0.00000 -0.00361 -0.00361 -0.83004 D42 0.96539 0.00000 0.00000 -0.00367 -0.00367 0.96172 D43 -0.58211 0.00001 0.00000 0.00089 0.00089 -0.58122 D44 2.80927 0.00000 0.00000 0.00072 0.00072 2.80999 D45 2.98774 0.00000 0.00000 -0.00053 -0.00053 2.98722 D46 0.09594 0.00000 0.00000 -0.00070 -0.00070 0.09523 D47 1.15330 0.00000 0.00000 -0.00093 -0.00093 1.15237 D48 -1.73850 0.00000 0.00000 -0.00111 -0.00111 -1.73961 D49 1.12877 0.00000 0.00000 -0.00160 -0.00160 1.12717 D50 -1.11830 0.00000 0.00000 -0.00132 -0.00132 -1.11962 D51 3.12624 0.00000 0.00000 -0.00103 -0.00103 3.12521 D52 -0.99443 0.00000 0.00000 -0.00193 -0.00193 -0.99636 D53 3.04168 0.00000 0.00000 -0.00165 -0.00165 3.04004 D54 1.00304 0.00000 0.00000 -0.00136 -0.00136 1.00168 D55 -3.10859 0.00000 0.00000 -0.00197 -0.00197 -3.11055 D56 0.92753 0.00000 0.00000 -0.00168 -0.00168 0.92585 D57 -1.11112 0.00000 0.00000 -0.00139 -0.00139 -1.11251 D58 -0.00083 0.00000 0.00000 0.00088 0.00088 0.00006 D59 -2.89375 -0.00001 0.00000 0.00073 0.00073 -2.89302 D60 2.89195 0.00000 0.00000 0.00103 0.00103 2.89298 D61 -0.00097 0.00000 0.00000 0.00087 0.00087 -0.00009 D62 2.37945 -0.00002 0.00000 -0.00319 -0.00319 2.37626 D63 -1.77955 -0.00003 0.00000 -0.00346 -0.00346 -1.78301 D64 0.30484 -0.00001 0.00000 -0.00319 -0.00319 0.30165 D65 -2.37977 -0.00001 0.00000 0.00351 0.00351 -2.37626 D66 1.77930 0.00000 0.00000 0.00373 0.00373 1.78303 D67 -0.30531 -0.00001 0.00000 0.00363 0.00363 -0.30168 D68 -0.00253 0.00000 0.00000 0.00240 0.00240 -0.00013 D69 1.77215 0.00000 0.00000 0.00056 0.00056 1.77271 D70 -1.91913 -0.00001 0.00000 0.00086 0.00086 -1.91827 D71 -1.77337 0.00000 0.00000 0.00101 0.00102 -1.77235 D72 0.00132 0.00000 0.00000 -0.00083 -0.00083 0.00049 D73 2.59322 -0.00001 0.00000 -0.00053 -0.00053 2.59269 D74 1.91585 -0.00001 0.00000 0.00225 0.00225 1.91809 D75 -2.59266 -0.00001 0.00000 0.00040 0.00040 -2.59225 D76 -0.00075 -0.00002 0.00000 0.00070 0.00070 -0.00005 D77 2.16307 0.00000 0.00000 -0.00224 -0.00224 2.16082 D78 0.19001 0.00001 0.00000 -0.00267 -0.00267 0.18735 D79 -2.47037 0.00000 0.00000 -0.00155 -0.00155 -2.47192 D80 -2.16232 0.00001 0.00000 0.00138 0.00138 -2.16094 D81 -0.18881 0.00002 0.00000 0.00154 0.00154 -0.18727 D82 2.46955 0.00001 0.00000 0.00193 0.00193 2.47148 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.012391 0.001800 NO RMS Displacement 0.002506 0.001200 NO Predicted change in Energy=-5.022374D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384020 -0.568901 0.067218 2 6 0 -0.376642 0.018732 -0.899199 3 6 0 -0.376611 1.576407 -0.899029 4 6 0 -1.384500 2.163883 0.066960 5 6 0 -1.706739 1.503283 1.238205 6 6 0 -1.706518 0.091834 1.238304 7 1 0 -1.521423 -1.647846 0.014718 8 1 0 0.620775 -0.342343 -0.612882 9 1 0 0.620634 1.937382 -0.611987 10 1 0 -1.522096 3.242798 0.014340 11 1 0 -2.173460 2.042889 2.058409 12 1 0 -2.172993 -0.447809 2.058626 13 1 0 -0.548297 -0.374126 -1.910392 14 1 0 -0.547640 1.969466 -1.910245 15 6 0 -5.071253 0.797764 -0.117655 16 6 0 -3.208941 0.105854 -1.162096 17 6 0 -3.208759 1.489237 -1.162112 18 1 0 -5.369963 0.797849 0.934322 19 1 0 -2.880717 -0.548862 -1.957726 20 1 0 -2.880703 2.143697 -1.958038 21 1 0 -5.959880 0.797795 -0.773654 22 8 0 -4.272767 1.941717 -0.385405 23 8 0 -4.273008 -0.346351 -0.385344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514623 0.000000 3 C 2.559463 1.557675 0.000000 4 C 2.732784 2.559474 1.514629 0.000000 5 C 2.401938 2.922592 2.518404 1.382767 0.000000 6 C 1.382758 2.518498 2.922466 2.401901 1.411449 7 H 1.088926 2.218840 3.541375 3.814545 3.385392 8 H 2.129100 1.098723 2.181344 3.280927 3.500026 9 H 3.280459 2.181345 1.098724 2.129045 3.004716 10 H 3.814565 3.541358 2.218837 1.088926 2.134913 11 H 3.377796 4.009141 3.491806 2.145453 1.087078 12 H 2.145425 3.491885 4.009010 3.377779 2.167312 13 H 2.155762 1.098324 2.203841 3.324251 3.844518 14 H 3.324635 2.203819 1.098318 2.155799 3.387266 15 C 3.936704 4.822559 4.822499 3.936053 3.695411 16 C 2.301487 2.845808 3.202159 3.012415 3.157667 17 C 3.012782 3.201936 2.845677 2.300801 2.831569 18 H 4.302048 5.376065 5.375956 4.301428 3.742885 19 H 2.518114 2.777235 3.450820 3.700946 3.975361 20 H 3.701339 3.450643 2.777372 2.517866 3.464721 21 H 4.849064 5.638728 5.638693 4.848395 4.757573 22 O 3.853949 4.375116 3.946808 2.931907 3.068034 23 O 2.932677 3.947024 4.375247 3.853483 3.555671 6 7 8 9 10 6 C 0.000000 7 H 2.134926 0.000000 8 H 3.005278 2.585968 0.000000 9 H 3.499323 4.223154 2.279725 0.000000 10 H 3.385362 4.890645 4.223570 2.586057 0.000000 11 H 2.167308 4.268882 4.542343 3.866408 2.458104 12 H 1.087079 2.458088 3.866939 4.541548 4.268882 13 H 3.387165 2.505072 1.746789 2.897469 4.211296 14 H 3.844719 4.211732 2.897034 1.746816 2.504988 15 C 3.695727 4.312752 5.826172 5.825863 4.311859 16 C 2.831853 2.703345 3.894771 4.280509 3.750982 17 C 3.157762 3.751443 4.280382 3.894577 2.702564 18 H 3.743219 4.651705 6.291488 6.291015 4.650831 19 H 3.464656 2.635523 3.756554 4.500210 4.484594 20 H 3.975608 4.484999 4.500021 3.756832 2.635168 21 H 4.757882 5.128606 6.680628 6.680417 5.127661 22 O 3.555859 4.540370 5.405130 4.898646 3.069006 23 O 3.068405 3.070042 4.899071 5.405048 4.539742 11 12 13 14 15 11 H 0.000000 12 H 2.490698 0.000000 13 H 4.922855 4.289309 0.000000 14 H 4.289393 4.923101 2.343592 0.000000 15 C 3.831813 3.832435 5.004434 5.004932 0.000000 16 C 3.898201 3.428233 2.805237 3.333961 2.244505 17 C 3.427846 3.898475 3.333182 2.805687 2.244529 18 H 3.609893 3.610587 5.719649 5.720057 1.093565 19 H 4.831845 4.079481 2.339435 3.433291 3.161915 20 H 4.079486 4.832220 3.432466 2.340048 3.161813 21 H 4.889562 4.890179 5.652505 5.653052 1.104533 22 O 3.223282 4.011505 4.643317 4.025230 1.420528 23 O 4.011047 3.223871 4.024924 4.643996 1.420511 16 17 18 19 20 16 C 0.000000 17 C 1.383382 0.000000 18 H 3.089311 3.089313 0.000000 19 H 1.081393 2.212343 4.046470 0.000000 20 H 2.212254 1.081406 4.046415 2.692560 0.000000 21 H 2.863100 2.863156 1.806982 3.563251 3.563082 22 O 2.259506 1.392884 2.062512 3.257757 2.109932 23 O 1.392865 2.259508 2.062528 2.109945 3.257641 21 22 23 21 H 0.000000 22 O 2.075005 0.000000 23 O 2.074944 2.288069 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103354 -1.366429 0.286845 2 6 0 2.082681 -0.778578 -0.707857 3 6 0 2.082578 0.779097 -0.707484 4 6 0 1.102621 1.366354 0.286959 5 6 0 0.814006 0.705574 1.466839 6 6 0 0.814357 -0.705875 1.466747 7 1 0 0.964605 -2.445381 0.238147 8 1 0 3.087897 -1.139597 -0.450176 9 1 0 3.087578 1.140128 -0.448979 10 1 0 0.963482 2.445264 0.238430 11 1 0 0.370840 1.245031 2.300102 12 1 0 0.371537 -1.245667 2.299979 13 1 0 1.882266 -1.171322 -1.713790 14 1 0 1.882717 1.172270 -1.713354 15 6 0 -2.587777 -0.000086 0.207482 16 6 0 -0.755976 -0.691687 -0.889786 17 6 0 -0.755919 0.691695 -0.889625 18 1 0 -2.856336 -0.000164 1.267557 19 1 0 -0.450539 -1.346271 -1.694546 20 1 0 -0.450775 1.346289 -1.694506 21 1 0 -3.494768 -0.000053 -0.422883 22 8 0 -1.797362 1.143977 -0.082803 23 8 0 -1.797396 -1.144092 -0.083035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533938 0.9989200 0.9273236 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1291419452 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\gunny_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000515 -0.000051 0.000200 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586529 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000428 -0.000000330 0.000008469 2 6 -0.000002807 0.000003738 -0.000002233 3 6 0.000000479 -0.000005617 -0.000003376 4 6 0.000009628 0.000009975 0.000007224 5 6 -0.000009205 -0.000001342 0.000001018 6 6 -0.000001209 -0.000003636 -0.000009329 7 1 0.000003685 -0.000000629 0.000003763 8 1 -0.000000634 -0.000001017 -0.000000733 9 1 -0.000001017 0.000000448 -0.000003523 10 1 0.000003248 0.000000957 0.000002566 11 1 -0.000000941 -0.000000985 -0.000001190 12 1 -0.000002637 0.000001031 -0.000001366 13 1 -0.000001003 0.000002261 -0.000001414 14 1 -0.000002875 -0.000001258 -0.000001540 15 6 0.000008210 0.000011546 0.000002022 16 6 -0.000020776 -0.000000243 0.000001808 17 6 -0.000006659 -0.000001950 -0.000009368 18 1 0.000001327 -0.000002608 0.000004489 19 1 -0.000006197 0.000002921 -0.000003711 20 1 0.000002238 -0.000002196 0.000000009 21 1 0.000002382 0.000003436 0.000002123 22 8 -0.000002298 -0.000003474 0.000001690 23 8 0.000027492 -0.000011026 0.000002606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027492 RMS 0.000005986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019765 RMS 0.000003964 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03830 0.00050 0.00202 0.00335 0.00520 Eigenvalues --- 0.01346 0.01462 0.01497 0.01617 0.02320 Eigenvalues --- 0.02385 0.02530 0.02813 0.03198 0.03517 Eigenvalues --- 0.03617 0.04080 0.04361 0.04641 0.05129 Eigenvalues --- 0.05189 0.05470 0.06452 0.07196 0.07454 Eigenvalues --- 0.07503 0.07959 0.08523 0.09061 0.09437 Eigenvalues --- 0.09567 0.10292 0.10656 0.10961 0.11806 Eigenvalues --- 0.11868 0.12628 0.14565 0.18599 0.18938 Eigenvalues --- 0.23098 0.25476 0.25799 0.25891 0.28645 Eigenvalues --- 0.29132 0.29884 0.30412 0.31510 0.31862 Eigenvalues --- 0.31916 0.32790 0.34004 0.35270 0.35272 Eigenvalues --- 0.35972 0.36064 0.37883 0.38792 0.39262 Eigenvalues --- 0.41517 0.41556 0.43833 Eigenvectors required to have negative eigenvalues: R13 R4 D75 D73 D82 1 -0.56464 -0.56018 0.17696 -0.17509 -0.15699 D79 R21 D43 D69 D10 1 0.15466 0.12227 -0.11681 0.11638 0.11478 RFO step: Lambda0=1.311953362D-09 Lambda=-3.96136288D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024054 RMS(Int)= 0.00000003 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 2.86222 0.00000 0.00000 0.00001 0.00001 2.86223 R2 2.61303 -0.00001 0.00000 0.00002 0.00002 2.61306 R3 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R4 4.34918 0.00000 0.00000 -0.00075 -0.00075 4.34843 R5 2.94358 0.00000 0.00000 -0.00002 -0.00002 2.94356 R6 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R7 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R8 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R9 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R10 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R11 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R12 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R13 4.34788 0.00000 0.00000 0.00049 0.00049 4.34837 R14 2.66725 0.00000 0.00000 -0.00002 -0.00002 2.66723 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.06654 0.00000 0.00000 0.00001 0.00001 2.06654 R18 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08726 R19 2.68441 -0.00001 0.00000 -0.00004 -0.00004 2.68437 R20 2.68438 0.00001 0.00000 0.00005 0.00005 2.68443 R21 2.61421 0.00000 0.00000 0.00002 0.00002 2.61424 R22 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R23 2.63213 -0.00002 0.00000 -0.00003 -0.00003 2.63210 R24 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R25 2.63217 -0.00001 0.00000 -0.00003 -0.00003 2.63213 A1 2.10612 0.00000 0.00000 -0.00003 -0.00003 2.10608 A2 2.02370 0.00000 0.00000 -0.00003 -0.00003 2.02368 A3 1.64368 0.00000 0.00000 0.00020 0.00020 1.64388 A4 2.07700 0.00000 0.00000 -0.00005 -0.00005 2.07695 A5 1.69849 -0.00001 0.00000 0.00002 0.00002 1.69851 A6 1.73624 0.00000 0.00000 0.00004 0.00004 1.73628 A7 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A8 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88598 A9 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A10 1.90560 0.00000 0.00000 0.00001 0.00001 1.90562 A11 1.93670 0.00000 0.00000 -0.00002 -0.00002 1.93667 A12 1.83822 0.00000 0.00000 0.00002 0.00002 1.83824 A13 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A14 1.90560 0.00000 0.00000 0.00001 0.00001 1.90561 A15 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A16 1.88591 0.00000 0.00000 0.00004 0.00004 1.88595 A17 1.92278 0.00000 0.00000 -0.00003 -0.00003 1.92275 A18 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83825 A19 2.10597 0.00000 0.00000 0.00007 0.00007 2.10603 A20 2.02369 0.00000 0.00000 0.00001 0.00001 2.02370 A21 1.64405 0.00000 0.00000 -0.00011 -0.00011 1.64394 A22 2.07696 0.00000 0.00000 0.00001 0.00001 2.07698 A23 1.69877 -0.00001 0.00000 -0.00021 -0.00021 1.69856 A24 1.73607 0.00000 0.00000 0.00010 0.00010 1.73617 A25 2.06890 0.00000 0.00000 0.00003 0.00003 2.06893 A26 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09669 A27 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A28 2.06896 0.00000 0.00000 -0.00002 -0.00002 2.06894 A29 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A30 2.09024 0.00000 0.00000 -0.00001 -0.00001 2.09024 A31 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A32 1.91219 0.00000 0.00000 0.00003 0.00003 1.91222 A33 1.91223 0.00000 0.00000 -0.00006 -0.00006 1.91217 A34 1.91799 0.00000 0.00000 -0.00004 -0.00004 1.91795 A35 1.91793 0.00000 0.00000 0.00004 0.00004 1.91797 A36 1.87258 0.00001 0.00000 0.00003 0.00003 1.87260 A37 1.86825 0.00000 0.00000 0.00012 0.00012 1.86837 A38 1.54561 0.00001 0.00000 0.00036 0.00036 1.54597 A39 1.78513 -0.00002 0.00000 -0.00019 -0.00019 1.78494 A40 2.22105 0.00000 0.00000 -0.00017 -0.00017 2.22089 A41 1.90156 0.00001 0.00000 0.00000 0.00000 1.90156 A42 2.03265 0.00000 0.00000 -0.00002 -0.00002 2.03263 A43 1.86849 0.00000 0.00000 -0.00011 -0.00011 1.86838 A44 1.54598 0.00000 0.00000 -0.00002 -0.00002 1.54596 A45 1.78497 -0.00001 0.00000 -0.00009 -0.00009 1.78488 A46 2.22087 0.00000 0.00000 0.00006 0.00006 2.22093 A47 1.90154 0.00000 0.00000 0.00002 0.00002 1.90156 A48 2.03259 0.00000 0.00000 0.00004 0.00004 2.03263 A49 1.84719 -0.00001 0.00000 0.00004 0.00004 1.84723 A50 1.84719 -0.00001 0.00000 0.00001 0.00001 1.84721 D1 -0.55008 0.00000 0.00000 -0.00022 -0.00022 -0.55030 D2 1.55847 0.00000 0.00000 -0.00021 -0.00021 1.55826 D3 -2.72507 0.00000 0.00000 -0.00019 -0.00019 -2.72526 D4 3.00543 0.00000 0.00000 0.00007 0.00007 3.00550 D5 -1.16920 0.00000 0.00000 0.00008 0.00008 -1.16912 D6 0.83045 0.00000 0.00000 0.00010 0.00010 0.83055 D7 1.21367 0.00000 0.00000 -0.00007 -0.00007 1.21359 D8 -2.96097 0.00000 0.00000 -0.00006 -0.00006 -2.96103 D9 -0.96132 0.00000 0.00000 -0.00005 -0.00005 -0.96136 D10 0.58084 0.00000 0.00000 0.00014 0.00014 0.58098 D11 -2.81020 0.00000 0.00000 0.00002 0.00002 -2.81019 D12 -2.98705 0.00000 0.00000 -0.00016 -0.00016 -2.98721 D13 -0.09492 0.00000 0.00000 -0.00028 -0.00028 -0.09519 D14 -1.15217 0.00000 0.00000 -0.00010 -0.00010 -1.15227 D15 1.73997 0.00000 0.00000 -0.00023 -0.00023 1.73974 D16 -1.12702 0.00000 0.00000 0.00008 0.00008 -1.12693 D17 1.11977 0.00000 0.00000 0.00007 0.00007 1.11984 D18 -3.12506 0.00000 0.00000 0.00012 0.00012 -3.12494 D19 0.99655 0.00000 0.00000 0.00009 0.00009 0.99664 D20 -3.03984 0.00000 0.00000 0.00008 0.00008 -3.03977 D21 -1.00149 0.00000 0.00000 0.00013 0.00013 -1.00137 D22 3.11074 0.00000 0.00000 0.00006 0.00006 3.11080 D23 -0.92565 0.00000 0.00000 0.00004 0.00004 -0.92561 D24 1.11270 0.00000 0.00000 0.00009 0.00009 1.11279 D25 -0.00055 0.00000 0.00000 0.00028 0.00028 -0.00027 D26 2.09668 0.00000 0.00000 0.00034 0.00034 2.09702 D27 -2.16794 0.00000 0.00000 0.00033 0.00033 -2.16761 D28 -2.09788 0.00000 0.00000 0.00029 0.00029 -2.09759 D29 -0.00065 0.00000 0.00000 0.00035 0.00035 -0.00030 D30 2.01792 0.00000 0.00000 0.00033 0.00033 2.01825 D31 2.16678 0.00000 0.00000 0.00027 0.00027 2.16705 D32 -2.01917 0.00000 0.00000 0.00033 0.00033 -2.01884 D33 -0.00060 0.00000 0.00000 0.00031 0.00031 -0.00029 D34 0.55100 -0.00001 0.00000 -0.00031 -0.00031 0.55069 D35 -3.00503 0.00000 0.00000 -0.00007 -0.00007 -3.00511 D36 -1.21327 0.00000 0.00000 -0.00001 -0.00001 -1.21328 D37 -1.55750 0.00000 0.00000 -0.00035 -0.00035 -1.55785 D38 1.16965 0.00000 0.00000 -0.00011 -0.00011 1.16954 D39 2.96141 0.00000 0.00000 -0.00005 -0.00005 2.96136 D40 2.72600 -0.00001 0.00000 -0.00034 -0.00034 2.72566 D41 -0.83004 0.00000 0.00000 -0.00010 -0.00010 -0.83014 D42 0.96172 0.00000 0.00000 -0.00004 -0.00004 0.96168 D43 -0.58122 0.00000 0.00000 0.00024 0.00024 -0.58098 D44 2.80999 0.00000 0.00000 0.00014 0.00014 2.81013 D45 2.98722 0.00000 0.00000 -0.00001 -0.00001 2.98721 D46 0.09523 0.00000 0.00000 -0.00011 -0.00011 0.09513 D47 1.15237 0.00000 0.00000 0.00000 0.00000 1.15237 D48 -1.73961 0.00000 0.00000 -0.00010 -0.00010 -1.73971 D49 1.12717 0.00000 0.00000 0.00004 0.00004 1.12720 D50 -1.11962 0.00000 0.00000 0.00000 0.00000 -1.11961 D51 3.12521 0.00000 0.00000 -0.00003 -0.00003 3.12518 D52 -0.99636 0.00000 0.00000 0.00002 0.00002 -0.99634 D53 3.04004 0.00000 0.00000 -0.00001 -0.00001 3.04002 D54 1.00168 0.00000 0.00000 -0.00004 -0.00004 1.00163 D55 -3.11055 0.00000 0.00000 0.00004 0.00004 -3.11051 D56 0.92585 0.00000 0.00000 0.00001 0.00001 0.92586 D57 -1.11251 0.00000 0.00000 -0.00002 -0.00002 -1.11253 D58 0.00006 0.00000 0.00000 -0.00015 -0.00015 -0.00010 D59 -2.89302 0.00000 0.00000 -0.00003 -0.00003 -2.89306 D60 2.89298 0.00000 0.00000 -0.00006 -0.00006 2.89293 D61 -0.00009 0.00000 0.00000 0.00006 0.00006 -0.00003 D62 2.37626 0.00000 0.00000 -0.00032 -0.00032 2.37593 D63 -1.78301 0.00000 0.00000 -0.00033 -0.00033 -1.78334 D64 0.30165 0.00000 0.00000 -0.00029 -0.00029 0.30136 D65 -2.37626 0.00000 0.00000 0.00024 0.00024 -2.37602 D66 1.78303 0.00000 0.00000 0.00025 0.00025 1.78328 D67 -0.30168 0.00000 0.00000 0.00026 0.00026 -0.30142 D68 -0.00013 0.00000 0.00000 -0.00005 -0.00005 -0.00018 D69 1.77271 0.00001 0.00000 -0.00014 -0.00014 1.77258 D70 -1.91827 0.00001 0.00000 0.00010 0.00010 -1.91817 D71 -1.77235 -0.00001 0.00000 -0.00056 -0.00056 -1.77291 D72 0.00049 0.00000 0.00000 -0.00065 -0.00065 -0.00016 D73 2.59269 0.00000 0.00000 -0.00041 -0.00041 2.59229 D74 1.91809 -0.00001 0.00000 -0.00020 -0.00020 1.91789 D75 -2.59225 -0.00001 0.00000 -0.00029 -0.00029 -2.59254 D76 -0.00005 0.00000 0.00000 -0.00005 -0.00005 -0.00010 D77 2.16082 0.00000 0.00000 -0.00008 -0.00008 2.16074 D78 0.18735 0.00000 0.00000 -0.00013 -0.00013 0.18722 D79 -2.47192 0.00000 0.00000 0.00023 0.00023 -2.47169 D80 -2.16094 0.00001 0.00000 0.00037 0.00037 -2.16057 D81 -0.18727 0.00000 0.00000 0.00021 0.00021 -0.18706 D82 2.47148 0.00000 0.00000 0.00043 0.00043 2.47190 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001256 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-1.915075D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,16) 2.3015 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5577 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0987 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0983 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0987 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3828 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0889 -DE/DX = 0.0 ! ! R13 R(4,17) 2.3008 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4114 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0871 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0871 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6716 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.9495 -DE/DX = 0.0 ! ! A3 A(2,1,16) 94.1761 -DE/DX = 0.0 ! ! A4 A(6,1,7) 119.0034 -DE/DX = 0.0 ! ! A5 A(6,1,16) 97.3162 -DE/DX = 0.0 ! ! A6 A(7,1,16) 99.4792 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.825 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.0595 -DE/DX = 0.0 ! ! A9 A(1,2,13) 110.1646 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.1829 -DE/DX = 0.0 ! ! A11 A(3,2,13) 110.9647 -DE/DX = 0.0 ! ! A12 A(8,2,13) 105.3222 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.8254 -DE/DX = 0.0 ! ! A14 A(2,3,9) 109.183 -DE/DX = 0.0 ! ! A15 A(2,3,14) 110.9633 -DE/DX = 0.0 ! ! A16 A(4,3,9) 108.0549 -DE/DX = 0.0 ! ! A17 A(4,3,14) 110.1675 -DE/DX = 0.0 ! ! A18 A(9,3,14) 105.3249 -DE/DX = 0.0 ! ! A19 A(3,4,5) 120.6629 -DE/DX = 0.0 ! ! A20 A(3,4,10) 115.9487 -DE/DX = 0.0 ! ! A21 A(3,4,17) 94.197 -DE/DX = 0.0 ! ! A22 A(5,4,10) 119.0013 -DE/DX = 0.0 ! ! A23 A(5,4,17) 97.3322 -DE/DX = 0.0 ! ! A24 A(10,4,17) 99.4697 -DE/DX = 0.0 ! ! A25 A(4,5,6) 118.5392 -DE/DX = 0.0 ! ! A26 A(4,5,11) 120.1323 -DE/DX = 0.0 ! ! A27 A(6,5,11) 119.7619 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.5428 -DE/DX = 0.0 ! ! A29 A(1,6,12) 120.1304 -DE/DX = 0.0 ! ! A30 A(5,6,12) 119.7622 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5834 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5602 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5627 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.8928 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.8891 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2907 -DE/DX = 0.0 ! ! A37 A(1,16,17) 107.0427 -DE/DX = 0.0 ! ! A38 A(1,16,19) 88.5569 -DE/DX = 0.0 ! ! A39 A(1,16,23) 102.2805 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2569 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9514 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.4623 -DE/DX = 0.0 ! ! A43 A(4,17,16) 107.0568 -DE/DX = 0.0 ! ! A44 A(4,17,20) 88.5781 -DE/DX = 0.0 ! ! A45 A(4,17,22) 102.2712 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2463 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9501 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.4588 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8361 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8364 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -31.5174 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 89.2936 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -156.1348 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 172.1985 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -66.9904 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 47.5811 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 69.5379 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) -169.651 -DE/DX = 0.0 ! ! D9 D(16,1,2,13) -55.0795 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 33.2799 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -161.0129 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -171.1456 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -5.4384 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) -66.0145 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) 99.6927 -DE/DX = 0.0 ! ! D16 D(2,1,16,17) -64.5734 -DE/DX = 0.0 ! ! D17 D(2,1,16,19) 64.1583 -DE/DX = 0.0 ! ! D18 D(2,1,16,23) -179.0527 -DE/DX = 0.0 ! ! D19 D(6,1,16,17) 57.098 -DE/DX = 0.0 ! ! D20 D(6,1,16,19) -174.1703 -DE/DX = 0.0 ! ! D21 D(6,1,16,23) -57.3813 -DE/DX = 0.0 ! ! D22 D(7,1,16,17) 178.2324 -DE/DX = 0.0 ! ! D23 D(7,1,16,19) -53.0359 -DE/DX = 0.0 ! ! D24 D(7,1,16,23) 63.753 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.0317 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) 120.131 -DE/DX = 0.0 ! ! D27 D(1,2,3,14) -124.2136 -DE/DX = 0.0 ! ! D28 D(8,2,3,4) -120.1998 -DE/DX = 0.0 ! ! D29 D(8,2,3,9) -0.0372 -DE/DX = 0.0 ! ! D30 D(8,2,3,14) 115.6183 -DE/DX = 0.0 ! ! D31 D(13,2,3,4) 124.1473 -DE/DX = 0.0 ! ! D32 D(13,2,3,9) -115.69 -DE/DX = 0.0 ! ! D33 D(13,2,3,14) -0.0346 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 31.5701 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) -172.1758 -DE/DX = 0.0 ! ! D36 D(2,3,4,17) -69.5153 -DE/DX = 0.0 ! ! D37 D(9,3,4,5) -89.2381 -DE/DX = 0.0 ! ! D38 D(9,3,4,10) 67.016 -DE/DX = 0.0 ! ! D39 D(9,3,4,17) 169.6764 -DE/DX = 0.0 ! ! D40 D(14,3,4,5) 156.1881 -DE/DX = 0.0 ! ! D41 D(14,3,4,10) -47.5578 -DE/DX = 0.0 ! ! D42 D(14,3,4,17) 55.1027 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -33.3013 -DE/DX = 0.0 ! ! D44 D(3,4,5,11) 161.0003 -DE/DX = 0.0 ! ! D45 D(10,4,5,6) 171.1548 -DE/DX = 0.0 ! ! D46 D(10,4,5,11) 5.4565 -DE/DX = 0.0 ! ! D47 D(17,4,5,6) 66.0259 -DE/DX = 0.0 ! ! D48 D(17,4,5,11) -99.6725 -DE/DX = 0.0 ! ! D49 D(3,4,17,16) 64.582 -DE/DX = 0.0 ! ! D50 D(3,4,17,20) -64.1494 -DE/DX = 0.0 ! ! D51 D(3,4,17,22) 179.0612 -DE/DX = 0.0 ! ! D52 D(5,4,17,16) -57.0874 -DE/DX = 0.0 ! ! D53 D(5,4,17,20) 174.1813 -DE/DX = 0.0 ! ! D54 D(5,4,17,22) 57.3919 -DE/DX = 0.0 ! ! D55 D(10,4,17,16) -178.2215 -DE/DX = 0.0 ! ! D56 D(10,4,17,20) 53.0472 -DE/DX = 0.0 ! ! D57 D(10,4,17,22) -63.7422 -DE/DX = 0.0 ! ! D58 D(4,5,6,1) 0.0032 -DE/DX = 0.0 ! ! D59 D(4,5,6,12) -165.758 -DE/DX = 0.0 ! ! D60 D(11,5,6,1) 165.7558 -DE/DX = 0.0 ! ! D61 D(11,5,6,12) -0.0054 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 136.1494 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -102.1592 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 17.2834 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -136.1495 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 102.16 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -17.2851 -DE/DX = 0.0 ! ! D68 D(1,16,17,4) -0.0073 -DE/DX = 0.0 ! ! D69 D(1,16,17,20) 101.5689 -DE/DX = 0.0 ! ! D70 D(1,16,17,22) -109.9088 -DE/DX = 0.0 ! ! D71 D(19,16,17,4) -101.5482 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.028 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 148.5503 -DE/DX = 0.0 ! ! D74 D(23,16,17,4) 109.8987 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -148.525 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0027 -DE/DX = 0.0 ! ! D77 D(1,16,23,15) 123.8061 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 10.7342 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -141.6305 -DE/DX = 0.0 ! ! D80 D(4,17,22,15) -123.8127 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -10.7298 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 141.6053 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384020 -0.568901 0.067218 2 6 0 -0.376642 0.018732 -0.899199 3 6 0 -0.376611 1.576407 -0.899029 4 6 0 -1.384500 2.163883 0.066960 5 6 0 -1.706739 1.503283 1.238205 6 6 0 -1.706518 0.091834 1.238304 7 1 0 -1.521423 -1.647846 0.014718 8 1 0 0.620775 -0.342343 -0.612882 9 1 0 0.620634 1.937382 -0.611987 10 1 0 -1.522096 3.242798 0.014340 11 1 0 -2.173460 2.042889 2.058409 12 1 0 -2.172993 -0.447809 2.058626 13 1 0 -0.548297 -0.374126 -1.910392 14 1 0 -0.547640 1.969466 -1.910245 15 6 0 -5.071253 0.797764 -0.117655 16 6 0 -3.208941 0.105854 -1.162096 17 6 0 -3.208759 1.489237 -1.162112 18 1 0 -5.369963 0.797849 0.934322 19 1 0 -2.880717 -0.548862 -1.957726 20 1 0 -2.880703 2.143697 -1.958038 21 1 0 -5.959880 0.797795 -0.773654 22 8 0 -4.272767 1.941717 -0.385405 23 8 0 -4.273008 -0.346351 -0.385344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514623 0.000000 3 C 2.559463 1.557675 0.000000 4 C 2.732784 2.559474 1.514629 0.000000 5 C 2.401938 2.922592 2.518404 1.382767 0.000000 6 C 1.382758 2.518498 2.922466 2.401901 1.411449 7 H 1.088926 2.218840 3.541375 3.814545 3.385392 8 H 2.129100 1.098723 2.181344 3.280927 3.500026 9 H 3.280459 2.181345 1.098724 2.129045 3.004716 10 H 3.814565 3.541358 2.218837 1.088926 2.134913 11 H 3.377796 4.009141 3.491806 2.145453 1.087078 12 H 2.145425 3.491885 4.009010 3.377779 2.167312 13 H 2.155762 1.098324 2.203841 3.324251 3.844518 14 H 3.324635 2.203819 1.098318 2.155799 3.387266 15 C 3.936704 4.822559 4.822499 3.936053 3.695411 16 C 2.301487 2.845808 3.202159 3.012415 3.157667 17 C 3.012782 3.201936 2.845677 2.300801 2.831569 18 H 4.302048 5.376065 5.375956 4.301428 3.742885 19 H 2.518114 2.777235 3.450820 3.700946 3.975361 20 H 3.701339 3.450643 2.777372 2.517866 3.464721 21 H 4.849064 5.638728 5.638693 4.848395 4.757573 22 O 3.853949 4.375116 3.946808 2.931907 3.068034 23 O 2.932677 3.947024 4.375247 3.853483 3.555671 6 7 8 9 10 6 C 0.000000 7 H 2.134926 0.000000 8 H 3.005278 2.585968 0.000000 9 H 3.499323 4.223154 2.279725 0.000000 10 H 3.385362 4.890645 4.223570 2.586057 0.000000 11 H 2.167308 4.268882 4.542343 3.866408 2.458104 12 H 1.087079 2.458088 3.866939 4.541548 4.268882 13 H 3.387165 2.505072 1.746789 2.897469 4.211296 14 H 3.844719 4.211732 2.897034 1.746816 2.504988 15 C 3.695727 4.312752 5.826172 5.825863 4.311859 16 C 2.831853 2.703345 3.894771 4.280509 3.750982 17 C 3.157762 3.751443 4.280382 3.894577 2.702564 18 H 3.743219 4.651705 6.291488 6.291015 4.650831 19 H 3.464656 2.635523 3.756554 4.500210 4.484594 20 H 3.975608 4.484999 4.500021 3.756832 2.635168 21 H 4.757882 5.128606 6.680628 6.680417 5.127661 22 O 3.555859 4.540370 5.405130 4.898646 3.069006 23 O 3.068405 3.070042 4.899071 5.405048 4.539742 11 12 13 14 15 11 H 0.000000 12 H 2.490698 0.000000 13 H 4.922855 4.289309 0.000000 14 H 4.289393 4.923101 2.343592 0.000000 15 C 3.831813 3.832435 5.004434 5.004932 0.000000 16 C 3.898201 3.428233 2.805237 3.333961 2.244505 17 C 3.427846 3.898475 3.333182 2.805687 2.244529 18 H 3.609893 3.610587 5.719649 5.720057 1.093565 19 H 4.831845 4.079481 2.339435 3.433291 3.161915 20 H 4.079486 4.832220 3.432466 2.340048 3.161813 21 H 4.889562 4.890179 5.652505 5.653052 1.104533 22 O 3.223282 4.011505 4.643317 4.025230 1.420528 23 O 4.011047 3.223871 4.024924 4.643996 1.420511 16 17 18 19 20 16 C 0.000000 17 C 1.383382 0.000000 18 H 3.089311 3.089313 0.000000 19 H 1.081393 2.212343 4.046470 0.000000 20 H 2.212254 1.081406 4.046415 2.692560 0.000000 21 H 2.863100 2.863156 1.806982 3.563251 3.563082 22 O 2.259506 1.392884 2.062512 3.257757 2.109932 23 O 1.392865 2.259508 2.062528 2.109945 3.257641 21 22 23 21 H 0.000000 22 O 2.075005 0.000000 23 O 2.074944 2.288069 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103354 -1.366429 0.286845 2 6 0 2.082681 -0.778578 -0.707857 3 6 0 2.082578 0.779097 -0.707484 4 6 0 1.102621 1.366354 0.286959 5 6 0 0.814006 0.705574 1.466839 6 6 0 0.814357 -0.705875 1.466747 7 1 0 0.964605 -2.445381 0.238147 8 1 0 3.087897 -1.139597 -0.450176 9 1 0 3.087578 1.140128 -0.448979 10 1 0 0.963482 2.445264 0.238430 11 1 0 0.370840 1.245031 2.300102 12 1 0 0.371537 -1.245667 2.299979 13 1 0 1.882266 -1.171322 -1.713790 14 1 0 1.882717 1.172270 -1.713354 15 6 0 -2.587777 -0.000086 0.207482 16 6 0 -0.755976 -0.691687 -0.889786 17 6 0 -0.755919 0.691695 -0.889625 18 1 0 -2.856336 -0.000164 1.267557 19 1 0 -0.450539 -1.346271 -1.694546 20 1 0 -0.450775 1.346289 -1.694506 21 1 0 -3.494768 -0.000053 -0.422883 22 8 0 -1.797362 1.143977 -0.082803 23 8 0 -1.797396 -1.144092 -0.083035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533938 0.9989200 0.9273236 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83059 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49470 -0.47085 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39753 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32849 -0.32253 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00463 0.01543 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11967 0.13057 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16964 0.17164 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24289 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48734 0.50573 0.53042 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57018 0.57365 0.58248 Alpha virt. eigenvalues -- 0.58291 0.60598 0.62646 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68026 0.69179 0.72548 0.73816 0.74704 Alpha virt. eigenvalues -- 0.76304 0.80487 0.81298 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85913 0.86660 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89109 0.89725 0.90403 0.91948 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98562 1.01132 Alpha virt. eigenvalues -- 1.05336 1.07612 1.12038 1.12967 1.14031 Alpha virt. eigenvalues -- 1.14810 1.19958 1.20300 1.25152 1.28985 Alpha virt. eigenvalues -- 1.31429 1.32929 1.39993 1.41508 1.44138 Alpha virt. eigenvalues -- 1.46293 1.48672 1.53311 1.56386 1.58422 Alpha virt. eigenvalues -- 1.62896 1.64402 1.67982 1.73247 1.74689 Alpha virt. eigenvalues -- 1.75979 1.79215 1.85797 1.87087 1.89385 Alpha virt. eigenvalues -- 1.89862 1.94413 1.96131 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01318 2.01546 2.02320 2.05927 2.07780 Alpha virt. eigenvalues -- 2.09870 2.11353 2.18119 2.18367 2.23784 Alpha virt. eigenvalues -- 2.26188 2.27825 2.27960 2.31624 2.31862 Alpha virt. eigenvalues -- 2.37237 2.41457 2.44862 2.45988 2.46406 Alpha virt. eigenvalues -- 2.48230 2.51085 2.55040 2.59072 2.63365 Alpha virt. eigenvalues -- 2.64871 2.67413 2.69191 2.70153 2.75478 Alpha virt. eigenvalues -- 2.76756 2.80341 2.88870 2.89677 2.94339 Alpha virt. eigenvalues -- 3.13272 3.13758 4.01184 4.12430 4.12770 Alpha virt. eigenvalues -- 4.22309 4.28837 4.36074 4.37984 4.44861 Alpha virt. eigenvalues -- 4.50900 4.60321 4.87091 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00025 2 2S -0.00014 -0.00001 0.00008 -0.00040 0.00093 3 2PX -0.00005 -0.00002 -0.00004 0.00006 -0.00005 4 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 5 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 6 3S 0.00103 -0.00011 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3PX 0.00002 0.00085 -0.00548 -0.02469 0.00000 182 3PY 0.00003 0.00113 -0.00051 -0.00360 0.00003 183 3PZ 0.00001 -0.00016 -0.00094 -0.00543 0.00000 184 4XX 0.00000 0.00000 0.00008 0.00050 0.00000 185 4YY 0.00000 0.00002 0.00000 -0.00032 0.00000 186 4ZZ 0.00000 0.00000 -0.00001 -0.00031 0.00000 187 4XY 0.00000 0.00000 0.00002 -0.00016 0.00000 188 4XZ 0.00000 0.00000 0.00001 0.00003 0.00000 189 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 161 162 163 164 165 161 2S 0.50274 162 2PX 0.00000 0.61888 163 2PY 0.00000 0.00000 0.66749 164 2PZ 0.00000 0.00000 0.00000 0.74392 165 3S 0.45391 0.00000 0.00000 0.00000 0.76069 166 3PX 0.00000 0.18660 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.21362 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.24770 0.00000 169 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 170 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 171 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 -0.00010 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00069 0.00000 0.00000 0.00000 177 2PX 0.00018 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00639 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 180 3S 0.00000 -0.00581 0.00000 0.00000 -0.00029 181 3PX 0.00196 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02512 0.00000 -0.00010 0.00006 183 3PZ 0.00000 0.00000 -0.00046 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00006 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00115 172 4XY 0.00000 0.00154 173 4XZ 0.00000 0.00000 0.00055 174 4YZ 0.00000 0.00000 0.00000 0.00156 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07561 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04155 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 -0.04121 181 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50274 177 2PX 0.00000 0.61888 178 2PY 0.00000 0.00000 0.66751 179 2PZ 0.00000 0.00000 0.00000 0.74391 180 3S 0.45390 0.00000 0.00000 0.00000 0.76065 181 3PX 0.00000 0.18660 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21362 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24769 0.00000 184 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23552 182 3PY 0.00000 0.27450 183 3PZ 0.00000 0.00000 0.33565 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70376 3 2PX 0.60219 4 2PY 0.72574 5 2PZ 0.69724 6 3S 0.58675 7 3PX 0.33985 8 3PY 0.24539 9 3PZ 0.24610 10 4XX -0.01608 11 4YY 0.01166 12 4ZZ -0.00553 13 4XY 0.00345 14 4XZ 0.00783 15 4YZ 0.00694 16 2 C 1S 1.99218 17 2S 0.68146 18 2PX 0.70888 19 2PY 0.68424 20 2PZ 0.71023 21 3S 0.58578 22 3PX 0.31165 23 3PY 0.27241 24 3PZ 0.30474 25 4XX 0.00443 26 4YY -0.00230 27 4ZZ 0.00462 28 4XY 0.00713 29 4XZ 0.00535 30 4YZ 0.00752 31 3 C 1S 1.99218 32 2S 0.68146 33 2PX 0.70886 34 2PY 0.68424 35 2PZ 0.71024 36 3S 0.58577 37 3PX 0.31162 38 3PY 0.27244 39 3PZ 0.30473 40 4XX 0.00442 41 4YY -0.00230 42 4ZZ 0.00462 43 4XY 0.00713 44 4XZ 0.00536 45 4YZ 0.00752 46 4 C 1S 1.99262 47 2S 0.70375 48 2PX 0.60224 49 2PY 0.72572 50 2PZ 0.69721 51 3S 0.58681 52 3PX 0.33970 53 3PY 0.24546 54 3PZ 0.24614 55 4XX -0.01606 56 4YY 0.01165 57 4ZZ -0.00554 58 4XY 0.00345 59 4XZ 0.00784 60 4YZ 0.00693 61 5 C 1S 1.99196 62 2S 0.70787 63 2PX 0.60694 64 2PY 0.74877 65 2PZ 0.72133 66 3S 0.49775 67 3PX 0.40287 68 3PY 0.20003 69 3PZ 0.21526 70 4XX -0.01975 71 4YY 0.00166 72 4ZZ 0.00313 73 4XY 0.00646 74 4XZ 0.00532 75 4YZ 0.01200 76 6 C 1S 1.99196 77 2S 0.70788 78 2PX 0.60690 79 2PY 0.74878 80 2PZ 0.72133 81 3S 0.49774 82 3PX 0.40287 83 3PY 0.20002 84 3PZ 0.21529 85 4XX -0.01976 86 4YY 0.00166 87 4ZZ 0.00313 88 4XY 0.00646 89 4XZ 0.00531 90 4YZ 0.01200 91 7 H 1S 0.53316 92 2S 0.34212 93 8 H 1S 0.52925 94 2S 0.32172 95 9 H 1S 0.52925 96 2S 0.32171 97 10 H 1S 0.53316 98 2S 0.34210 99 11 H 1S 0.53326 100 2S 0.34344 101 12 H 1S 0.53326 102 2S 0.34344 103 13 H 1S 0.53342 104 2S 0.33924 105 14 H 1S 0.53342 106 2S 0.33924 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67630 110 2PY 0.53364 111 2PZ 0.77484 112 3S 0.44898 113 3PX 0.18877 114 3PY 0.10122 115 3PZ 0.28847 116 4XX 0.00761 117 4YY 0.00402 118 4ZZ 0.01050 119 4XY 0.02513 120 4XZ 0.01633 121 4YZ 0.01270 122 16 C 1S 1.99220 123 2S 0.70369 124 2PX 0.60645 125 2PY 0.75458 126 2PZ 0.64390 127 3S 0.48902 128 3PX 0.27372 129 3PY 0.17605 130 3PZ 0.24782 131 4XX -0.00673 132 4YY 0.00492 133 4ZZ -0.00148 134 4XY 0.01212 135 4XZ 0.01182 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70367 139 2PX 0.60645 140 2PY 0.75458 141 2PZ 0.64391 142 3S 0.48907 143 3PX 0.27372 144 3PY 0.17608 145 3PZ 0.24780 146 4XX -0.00673 147 4YY 0.00492 148 4ZZ -0.00147 149 4XY 0.01211 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54105 153 2S 0.30637 154 19 H 1S 0.52886 155 2S 0.31106 156 20 H 1S 0.52886 157 2S 0.31107 158 21 H 1S 0.54065 159 2S 0.33335 160 22 O 1S 1.99235 161 2S 0.89848 162 2PX 0.90457 163 2PY 0.96624 164 2PZ 1.04407 165 3S 1.01132 166 3PX 0.48630 167 3PY 0.56110 168 3PZ 0.60070 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00757 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00583 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90457 178 2PY 0.96626 179 2PZ 1.04404 180 3S 1.01130 181 3PX 0.48631 182 3PY 0.56110 183 3PZ 0.60068 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996689 0.371259 -0.035097 -0.023080 -0.040454 0.567627 2 C 0.371259 5.075087 0.329132 -0.035085 -0.030123 -0.024800 3 C -0.035097 0.329132 5.075132 0.371215 -0.024796 -0.030115 4 C -0.023080 -0.035085 0.371215 4.996806 0.567549 -0.040451 5 C -0.040454 -0.030123 -0.024796 0.567549 4.863818 0.513809 6 C 0.567627 -0.024800 -0.030115 -0.040451 0.513809 4.863641 7 H 0.361728 -0.053196 0.005215 0.000197 0.007058 -0.038388 8 H -0.034290 0.368650 -0.035156 0.002209 0.001825 -0.005803 9 H 0.002202 -0.035153 0.368647 -0.034289 -0.005813 0.001830 10 H 0.000197 0.005215 -0.053191 0.361728 -0.038391 0.007059 11 H 0.005862 -0.000116 0.005622 -0.049077 0.366955 -0.050065 12 H -0.049079 0.005622 -0.000116 0.005863 -0.050071 0.366951 13 H -0.037713 0.356900 -0.028738 0.001626 0.000900 0.003488 14 H 0.001632 -0.028743 0.356909 -0.037703 0.003492 0.000899 15 C 0.001060 0.000003 0.000003 0.001062 0.002093 0.002090 16 C 0.108607 -0.016304 -0.008681 -0.005093 -0.027142 -0.014241 17 C -0.005085 -0.008672 -0.016350 0.108669 -0.014294 -0.027111 18 H 0.000222 -0.000003 -0.000003 0.000223 -0.000027 -0.000027 19 H -0.025379 -0.002070 0.000179 0.001567 0.001156 -0.000244 20 H 0.001567 0.000176 -0.002064 -0.025403 -0.000240 0.001154 21 H -0.000104 0.000003 0.000003 -0.000104 0.000173 0.000172 22 O -0.000062 0.000171 0.000368 -0.020438 0.001629 0.002488 23 O -0.020405 0.000365 0.000172 -0.000064 0.002495 0.001627 7 8 9 10 11 12 1 C 0.361728 -0.034290 0.002202 0.000197 0.005862 -0.049079 2 C -0.053196 0.368650 -0.035153 0.005215 -0.000116 0.005622 3 C 0.005215 -0.035156 0.368647 -0.053191 0.005622 -0.000116 4 C 0.000197 0.002209 -0.034289 0.361728 -0.049077 0.005863 5 C 0.007058 0.001825 -0.005813 -0.038391 0.366955 -0.050071 6 C -0.038388 -0.005803 0.001830 0.007059 -0.050065 0.366951 7 H 0.610155 -0.000542 -0.000109 -0.000003 -0.000146 -0.007911 8 H -0.000542 0.601468 -0.010680 -0.000109 -0.000002 -0.000064 9 H -0.000109 -0.010680 0.601453 -0.000540 -0.000064 -0.000002 10 H -0.000003 -0.000109 -0.000540 0.610152 -0.007911 -0.000146 11 H -0.000146 -0.000002 -0.000064 -0.007911 0.612027 -0.007056 12 H -0.007911 -0.000064 -0.000002 -0.000146 -0.007056 0.612039 13 H -0.001210 -0.043454 0.004712 -0.000165 0.000016 -0.000185 14 H -0.000165 0.004709 -0.043443 -0.001214 -0.000185 0.000016 15 C -0.000073 0.000000 0.000000 -0.000074 0.000109 0.000109 16 C -0.008919 0.002105 0.000388 0.000945 0.000246 0.000049 17 C 0.000943 0.000388 0.002107 -0.008933 0.000046 0.000247 18 H 0.000003 0.000000 0.000000 0.000003 0.000087 0.000087 19 H 0.000009 -0.000275 0.000014 -0.000045 0.000012 -0.000105 20 H -0.000045 0.000014 -0.000275 0.000006 -0.000105 0.000012 21 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000002 22 O -0.000014 -0.000001 -0.000024 0.000695 0.000455 -0.000013 23 O 0.000693 -0.000024 -0.000001 -0.000014 -0.000013 0.000452 13 14 15 16 17 18 1 C -0.037713 0.001632 0.001060 0.108607 -0.005085 0.000222 2 C 0.356900 -0.028743 0.000003 -0.016304 -0.008672 -0.000003 3 C -0.028738 0.356909 0.000003 -0.008681 -0.016350 -0.000003 4 C 0.001626 -0.037703 0.001062 -0.005093 0.108669 0.000223 5 C 0.000900 0.003492 0.002093 -0.027142 -0.014294 -0.000027 6 C 0.003488 0.000899 0.002090 -0.014241 -0.027111 -0.000027 7 H -0.001210 -0.000165 -0.000073 -0.008919 0.000943 0.000003 8 H -0.043454 0.004709 0.000000 0.002105 0.000388 0.000000 9 H 0.004712 -0.043443 0.000000 0.000388 0.002107 0.000000 10 H -0.000165 -0.001214 -0.000074 0.000945 -0.008933 0.000003 11 H 0.000016 -0.000185 0.000109 0.000246 0.000046 0.000087 12 H -0.000185 0.000016 0.000109 0.000049 0.000247 0.000087 13 H 0.625259 -0.011485 -0.000011 -0.005294 0.000463 -0.000001 14 H -0.011485 0.625226 -0.000011 0.000463 -0.005283 -0.000001 15 C -0.000011 -0.000011 4.653392 -0.062511 -0.062518 0.370050 16 C -0.005294 0.000463 -0.062511 4.925739 0.511418 0.005086 17 C 0.000463 -0.005283 -0.062518 0.511418 4.925829 0.005086 18 H -0.000001 -0.000001 0.370050 0.005086 0.005086 0.603050 19 H 0.007920 -0.000510 0.005512 0.363408 -0.045551 -0.000316 20 H -0.000511 0.007912 0.005511 -0.045549 0.363410 -0.000316 21 H 0.000001 0.000001 0.344919 0.005054 0.005054 -0.067644 22 O -0.000004 0.000142 0.265681 -0.040897 0.232647 -0.034078 23 O 0.000142 -0.000004 0.265676 0.232674 -0.040900 -0.034071 19 20 21 22 23 1 C -0.025379 0.001567 -0.000104 -0.000062 -0.020405 2 C -0.002070 0.000176 0.000003 0.000171 0.000365 3 C 0.000179 -0.002064 0.000003 0.000368 0.000172 4 C 0.001567 -0.025403 -0.000104 -0.020438 -0.000064 5 C 0.001156 -0.000240 0.000173 0.001629 0.002495 6 C -0.000244 0.001154 0.000172 0.002488 0.001627 7 H 0.000009 -0.000045 0.000000 -0.000014 0.000693 8 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 9 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 10 H -0.000045 0.000006 0.000000 0.000695 -0.000014 11 H 0.000012 -0.000105 0.000002 0.000455 -0.000013 12 H -0.000105 0.000012 0.000002 -0.000013 0.000452 13 H 0.007920 -0.000511 0.000001 -0.000004 0.000142 14 H -0.000510 0.007912 0.000001 0.000142 -0.000004 15 C 0.005512 0.005511 0.344919 0.265681 0.265676 16 C 0.363408 -0.045549 0.005054 -0.040897 0.232674 17 C -0.045551 0.363410 0.005054 0.232647 -0.040900 18 H -0.000316 -0.000316 -0.067644 -0.034078 -0.034071 19 H 0.566928 -0.000241 0.000721 0.002095 -0.034866 20 H -0.000241 0.566968 0.000722 -0.034869 0.002095 21 H 0.000721 0.000722 0.685974 -0.050475 -0.050482 22 O 0.002095 -0.034869 -0.050475 8.198890 -0.046023 23 O -0.034866 0.002095 -0.050482 -0.046023 8.198810 Mulliken charges: 1 1 C -0.147904 2 C -0.278320 3 C -0.278289 4 C -0.147925 5 C -0.101602 6 C -0.101589 7 H 0.124721 8 H 0.149031 9 H 0.149039 10 H 0.124735 11 H 0.123300 12 H 0.123300 13 H 0.127344 14 H 0.127347 15 C 0.207926 16 C 0.078448 17 C 0.078388 18 H 0.152586 19 H 0.160081 20 H 0.160072 21 H 0.126008 22 O -0.478363 23 O -0.478335 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023183 2 C -0.001945 3 C -0.001902 4 C -0.023190 5 C 0.021699 6 C 0.021711 15 C 0.486520 16 C 0.238529 17 C 0.238460 22 O -0.478363 23 O -0.478335 Electronic spatial extent (au): = 1485.2944 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1278 Y= -0.0001 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5570 YY= -66.3028 ZZ= -62.1436 XY= -0.0002 XZ= -2.8234 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4441 YY= -2.3016 ZZ= 1.8575 XY= -0.0002 XZ= -2.8234 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7796 YYY= -0.0010 ZZZ= -0.8949 XYY= 4.0795 XXY= -0.0014 XXZ= 0.4478 XZZ= -11.0182 YZZ= -0.0020 YYZ= -2.8070 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1040.0253 YYYY= -453.5177 ZZZZ= -374.8295 XXXY= 0.0062 XXXZ= -18.8784 YYYX= -0.0060 YYYZ= -0.0012 ZZZX= -10.3889 ZZZY= -0.0039 XXYY= -281.2524 XXZZ= -255.2544 YYZZ= -134.5030 XXYZ= 0.0007 YYXZ= -1.1849 ZZXY= -0.0012 N-N= 6.491291419452D+02 E-N=-2.463365893622D+03 KE= 4.958692045075D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168159 29.026286 2 O -19.168138 29.026334 3 O -10.286021 15.888299 4 O -10.237376 15.880864 5 O -10.236768 15.892188 6 O -10.185789 15.881680 7 O -10.185619 15.887776 8 O -10.185000 15.891295 9 O -10.184985 15.885110 10 O -10.169181 15.876566 11 O -10.168691 15.886136 12 O -1.102110 2.290464 13 O -1.006400 2.783790 14 O -0.830585 1.393768 15 O -0.761099 1.732933 16 O -0.735992 1.473516 17 O -0.729963 1.511909 18 O -0.641462 1.871426 19 O -0.607851 1.695481 20 O -0.606734 1.506383 21 O -0.585296 1.405898 22 O -0.528811 1.344194 23 O -0.500668 1.235719 24 O -0.494697 0.988482 25 O -0.470849 1.372456 26 O -0.453098 1.129793 27 O -0.451444 1.558065 28 O -0.439879 1.455745 29 O -0.408475 1.373759 30 O -0.397525 1.222868 31 O -0.388484 1.335197 32 O -0.379529 1.738205 33 O -0.362681 1.577702 34 O -0.351210 2.029789 35 O -0.345826 1.372041 36 O -0.328490 2.080075 37 O -0.322525 1.475025 38 O -0.317252 1.376158 39 O -0.274660 1.485585 40 O -0.196484 1.364327 41 O -0.190516 1.731315 42 V -0.004626 1.485902 43 V 0.015432 1.609554 44 V 0.080998 0.915253 45 V 0.109297 1.687643 46 V 0.112666 1.183910 47 V 0.119668 0.934127 48 V 0.130568 1.027699 49 V 0.133825 1.168461 50 V 0.145666 1.769799 51 V 0.154504 1.476535 52 V 0.169644 1.340557 53 V 0.171644 1.166443 54 V 0.175195 1.480378 55 V 0.180025 1.673618 56 V 0.197238 1.279978 57 V 0.202996 1.210238 58 V 0.212518 2.247281 59 V 0.242893 1.377359 60 V 0.243179 1.426422 61 V 0.247891 1.298405 62 V 0.305773 1.659893 63 V 0.317432 1.461552 64 V 0.328669 1.784718 65 V 0.375851 2.420228 66 V 0.435520 1.974762 67 V 0.470779 1.836027 68 V 0.482677 1.849549 69 V 0.487337 1.723819 70 V 0.505728 1.943700 71 V 0.530417 2.088721 72 V 0.534105 2.109115 73 V 0.546823 2.682804 74 V 0.570181 2.010435 75 V 0.573646 2.105447 76 V 0.582476 1.893761 77 V 0.582911 2.332124 78 V 0.605976 2.037419 79 V 0.626458 1.941511 80 V 0.646691 2.544720 81 V 0.651720 2.585594 82 V 0.680264 2.396320 83 V 0.691786 2.207367 84 V 0.725483 2.419974 85 V 0.738162 2.502933 86 V 0.747035 2.102292 87 V 0.763040 2.595410 88 V 0.804866 2.690036 89 V 0.812977 2.492849 90 V 0.824739 2.636441 91 V 0.835670 2.550218 92 V 0.847818 2.544007 93 V 0.849115 2.717511 94 V 0.859131 2.467657 95 V 0.866603 2.758907 96 V 0.882311 2.477250 97 V 0.888045 2.763371 98 V 0.891086 2.716612 99 V 0.897249 2.420853 100 V 0.904032 2.640203 101 V 0.919482 2.645931 102 V 0.950564 2.581794 103 V 0.962268 2.723060 104 V 0.973371 2.502266 105 V 0.985620 2.702874 106 V 1.011323 2.626382 107 V 1.053365 2.444214 108 V 1.076116 2.863418 109 V 1.120377 2.670041 110 V 1.129669 2.448711 111 V 1.140305 2.491437 112 V 1.148098 2.912829 113 V 1.199579 2.730992 114 V 1.203000 2.410480 115 V 1.251524 2.443048 116 V 1.289850 2.613442 117 V 1.314288 3.088874 118 V 1.329288 2.513531 119 V 1.399934 2.551032 120 V 1.415078 2.593794 121 V 1.441383 2.613882 122 V 1.462933 2.614636 123 V 1.486717 2.665717 124 V 1.533115 2.751161 125 V 1.563861 2.815335 126 V 1.584220 2.784817 127 V 1.628955 2.826448 128 V 1.644025 2.794659 129 V 1.679816 2.875035 130 V 1.732468 2.883959 131 V 1.746886 2.873417 132 V 1.759793 3.108693 133 V 1.792150 3.008135 134 V 1.857973 3.081133 135 V 1.870875 3.167629 136 V 1.893845 3.375179 137 V 1.898616 3.265970 138 V 1.944128 3.272834 139 V 1.961305 3.454175 140 V 1.963141 3.440005 141 V 1.988874 3.731283 142 V 2.013178 3.677484 143 V 2.015459 3.676324 144 V 2.023200 3.500376 145 V 2.059267 3.569047 146 V 2.077801 3.498500 147 V 2.098702 3.469448 148 V 2.113532 3.535421 149 V 2.181189 3.674563 150 V 2.183672 3.631476 151 V 2.237840 3.551318 152 V 2.261882 3.625795 153 V 2.278253 3.581021 154 V 2.279598 3.533947 155 V 2.316245 3.724377 156 V 2.318617 3.591518 157 V 2.372370 3.754062 158 V 2.414573 3.847193 159 V 2.448623 3.809449 160 V 2.459876 3.794926 161 V 2.464063 3.874328 162 V 2.482300 3.840144 163 V 2.510854 4.035154 164 V 2.550404 3.953533 165 V 2.590725 4.382807 166 V 2.633650 4.414800 167 V 2.648714 4.252932 168 V 2.674130 4.230483 169 V 2.691914 4.389576 170 V 2.701533 4.314786 171 V 2.754781 4.306962 172 V 2.767562 4.287509 173 V 2.803407 4.638530 174 V 2.888701 4.501921 175 V 2.896766 4.660101 176 V 2.943387 4.756902 177 V 3.132722 4.935486 178 V 3.137581 4.878407 179 V 4.011837 10.923654 180 V 4.124295 10.774321 181 V 4.127703 10.127414 182 V 4.223092 10.317933 183 V 4.288370 10.231815 184 V 4.360738 10.435490 185 V 4.379840 10.329157 186 V 4.448613 10.394645 187 V 4.509004 10.502808 188 V 4.603211 10.567361 189 V 4.870909 11.529463 Total kinetic energy from orbitals= 4.958692045075D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RB3LYP|6-31G(d)|C9H12O2|CP2215|22-M ar-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,-1.384020123,-0.568900887,0.0672175949|C,-0.3766421268,0.018732238 5,-0.8991985794|C,-0.3766106868,1.5764073357,-0.899028776|C,-1.3844998 123,2.1638826113,0.0669598648|C,-1.7067393507,1.5032827982,1.238205087 7|C,-1.7065183171,0.0918335805,1.2383040978|H,-1.5214228198,-1.6478464 392,0.0147175472|H,0.6207748845,-0.3423433402,-0.612882369|H,0.6206343 932,1.9373818362,-0.6119868118|H,-1.5220957071,3.2427980517,0.01433992 07|H,-2.1734604651,2.042888963,2.0584088248|H,-2.1729930634,-0.4478089 88,2.0586259269|H,-0.5482972245,-0.3741260865,-1.9103923905|H,-0.54763 96456,1.9694661647,-1.9102445168|C,-5.0712529702,0.79776385,-0.1176548 194|C,-3.208940695,0.1058543851,-1.1620959602|C,-3.2087591255,1.489236 606,-1.1621118995|H,-5.3699630803,0.7978485786,0.9343224252|H,-2.88071 73005,-0.5488622764,-1.957725745|H,-2.8807028843,2.1436974742,-1.95803 83347|H,-5.959880431,0.797795202,-0.7736535222|O,-4.2727667223,1.94171 71326,-0.385404629|O,-4.2730080763,-0.3463514509,-0.3853439362||Versio n=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=2.801e-009|RMSF=5.98 6e-006|Dipole=0.0624441,-0.0001091,-0.4249463|Quadrupole=0.4508291,-1. 7112013,1.2603722,-0.0006349,-2.1256891,0.0000485|PG=C01 [X(C9H12O2)]| |@ MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 34 minutes 51.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 22:27:26 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\gunny_endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.384020123,-0.568900887,0.0672175949 C,0,-0.3766421268,0.0187322385,-0.8991985794 C,0,-0.3766106868,1.5764073357,-0.899028776 C,0,-1.3844998123,2.1638826113,0.0669598648 C,0,-1.7067393507,1.5032827982,1.2382050877 C,0,-1.7065183171,0.0918335805,1.2383040978 H,0,-1.5214228198,-1.6478464392,0.0147175472 H,0,0.6207748845,-0.3423433402,-0.612882369 H,0,0.6206343932,1.9373818362,-0.6119868118 H,0,-1.5220957071,3.2427980517,0.0143399207 H,0,-2.1734604651,2.042888963,2.0584088248 H,0,-2.1729930634,-0.447808988,2.0586259269 H,0,-0.5482972245,-0.3741260865,-1.9103923905 H,0,-0.5476396456,1.9694661647,-1.9102445168 C,0,-5.0712529702,0.79776385,-0.1176548194 C,0,-3.208940695,0.1058543851,-1.1620959602 C,0,-3.2087591255,1.489236606,-1.1621118995 H,0,-5.3699630803,0.7978485786,0.9343224252 H,0,-2.8807173005,-0.5488622764,-1.957725745 H,0,-2.8807028843,2.1436974742,-1.9580383347 H,0,-5.959880431,0.797795202,-0.7736535222 O,0,-4.2727667223,1.9417171326,-0.385404629 O,0,-4.2730080763,-0.3463514509,-0.3853439362 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0889 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.3015 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5577 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0987 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.0983 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5146 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0987 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.0983 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3828 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0889 calculate D2E/DX2 analytically ! ! R13 R(4,17) 2.3008 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4114 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.0871 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0936 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1045 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4205 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4205 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6716 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.9495 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 94.1761 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 119.0034 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 97.3162 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 99.4792 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.825 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 108.0595 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 110.1646 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.1829 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 110.9647 calculate D2E/DX2 analytically ! ! A12 A(8,2,13) 105.3222 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.8254 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 109.183 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 110.9633 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 108.0549 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 110.1675 calculate D2E/DX2 analytically ! ! A18 A(9,3,14) 105.3249 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 120.6629 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 115.9487 calculate D2E/DX2 analytically ! ! A21 A(3,4,17) 94.197 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 119.0013 calculate D2E/DX2 analytically ! ! A23 A(5,4,17) 97.3322 calculate D2E/DX2 analytically ! ! A24 A(10,4,17) 99.4697 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 118.5392 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 120.1323 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 119.7619 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.5428 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 120.1304 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 119.7622 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.5834 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.5602 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.5627 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.8928 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.8891 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.2907 calculate D2E/DX2 analytically ! ! A37 A(1,16,17) 107.0427 calculate D2E/DX2 analytically ! ! A38 A(1,16,19) 88.5569 calculate D2E/DX2 analytically ! ! A39 A(1,16,23) 102.2805 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 127.2569 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 108.9514 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 116.4623 calculate D2E/DX2 analytically ! ! A43 A(4,17,16) 107.0568 calculate D2E/DX2 analytically ! ! A44 A(4,17,20) 88.5781 calculate D2E/DX2 analytically ! ! A45 A(4,17,22) 102.2712 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 127.2463 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 108.9501 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 116.4588 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 105.8361 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 105.8364 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -31.5174 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 89.2936 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -156.1348 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 172.1985 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -66.9904 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 47.5811 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) 69.5379 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,8) -169.651 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,13) -55.0795 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 33.2799 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -161.0129 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -171.1456 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) -5.4384 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,5) -66.0145 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,12) 99.6927 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,17) -64.5734 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,19) 64.1583 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,23) -179.0527 calculate D2E/DX2 analytically ! ! D19 D(6,1,16,17) 57.098 calculate D2E/DX2 analytically ! ! D20 D(6,1,16,19) -174.1703 calculate D2E/DX2 analytically ! ! D21 D(6,1,16,23) -57.3813 calculate D2E/DX2 analytically ! ! D22 D(7,1,16,17) 178.2324 calculate D2E/DX2 analytically ! ! D23 D(7,1,16,19) -53.0359 calculate D2E/DX2 analytically ! ! D24 D(7,1,16,23) 63.753 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.0317 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,9) 120.131 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,14) -124.2136 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,4) -120.1998 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,9) -0.0372 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,14) 115.6183 calculate D2E/DX2 analytically ! ! D31 D(13,2,3,4) 124.1473 calculate D2E/DX2 analytically ! ! D32 D(13,2,3,9) -115.69 calculate D2E/DX2 analytically ! ! D33 D(13,2,3,14) -0.0346 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 31.5701 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) -172.1758 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,17) -69.5153 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,5) -89.2381 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,10) 67.016 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,17) 169.6764 calculate D2E/DX2 analytically ! ! D40 D(14,3,4,5) 156.1881 calculate D2E/DX2 analytically ! ! D41 D(14,3,4,10) -47.5578 calculate D2E/DX2 analytically ! ! D42 D(14,3,4,17) 55.1027 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) -33.3013 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,11) 161.0003 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,6) 171.1548 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,11) 5.4565 calculate D2E/DX2 analytically ! ! D47 D(17,4,5,6) 66.0259 calculate D2E/DX2 analytically ! ! D48 D(17,4,5,11) -99.6725 calculate D2E/DX2 analytically ! ! D49 D(3,4,17,16) 64.582 calculate D2E/DX2 analytically ! ! D50 D(3,4,17,20) -64.1494 calculate D2E/DX2 analytically ! ! D51 D(3,4,17,22) 179.0612 calculate D2E/DX2 analytically ! ! D52 D(5,4,17,16) -57.0874 calculate D2E/DX2 analytically ! ! D53 D(5,4,17,20) 174.1813 calculate D2E/DX2 analytically ! ! D54 D(5,4,17,22) 57.3919 calculate D2E/DX2 analytically ! ! D55 D(10,4,17,16) -178.2215 calculate D2E/DX2 analytically ! ! D56 D(10,4,17,20) 53.0472 calculate D2E/DX2 analytically ! ! D57 D(10,4,17,22) -63.7422 calculate D2E/DX2 analytically ! ! D58 D(4,5,6,1) 0.0032 calculate D2E/DX2 analytically ! ! D59 D(4,5,6,12) -165.758 calculate D2E/DX2 analytically ! ! D60 D(11,5,6,1) 165.7558 calculate D2E/DX2 analytically ! ! D61 D(11,5,6,12) -0.0054 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 136.1494 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -102.1592 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) 17.2834 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -136.1495 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 102.16 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) -17.2851 calculate D2E/DX2 analytically ! ! D68 D(1,16,17,4) -0.0073 calculate D2E/DX2 analytically ! ! D69 D(1,16,17,20) 101.5689 calculate D2E/DX2 analytically ! ! D70 D(1,16,17,22) -109.9088 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,4) -101.5482 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.028 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 148.5503 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,4) 109.8987 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -148.525 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0027 calculate D2E/DX2 analytically ! ! D77 D(1,16,23,15) 123.8061 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) 10.7342 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -141.6305 calculate D2E/DX2 analytically ! ! D80 D(4,17,22,15) -123.8127 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) -10.7298 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 141.6053 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384020 -0.568901 0.067218 2 6 0 -0.376642 0.018732 -0.899199 3 6 0 -0.376611 1.576407 -0.899029 4 6 0 -1.384500 2.163883 0.066960 5 6 0 -1.706739 1.503283 1.238205 6 6 0 -1.706518 0.091834 1.238304 7 1 0 -1.521423 -1.647846 0.014718 8 1 0 0.620775 -0.342343 -0.612882 9 1 0 0.620634 1.937382 -0.611987 10 1 0 -1.522096 3.242798 0.014340 11 1 0 -2.173460 2.042889 2.058409 12 1 0 -2.172993 -0.447809 2.058626 13 1 0 -0.548297 -0.374126 -1.910392 14 1 0 -0.547640 1.969466 -1.910245 15 6 0 -5.071253 0.797764 -0.117655 16 6 0 -3.208941 0.105854 -1.162096 17 6 0 -3.208759 1.489237 -1.162112 18 1 0 -5.369963 0.797849 0.934322 19 1 0 -2.880717 -0.548862 -1.957726 20 1 0 -2.880703 2.143697 -1.958038 21 1 0 -5.959880 0.797795 -0.773654 22 8 0 -4.272767 1.941717 -0.385405 23 8 0 -4.273008 -0.346351 -0.385344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514623 0.000000 3 C 2.559463 1.557675 0.000000 4 C 2.732784 2.559474 1.514629 0.000000 5 C 2.401938 2.922592 2.518404 1.382767 0.000000 6 C 1.382758 2.518498 2.922466 2.401901 1.411449 7 H 1.088926 2.218840 3.541375 3.814545 3.385392 8 H 2.129100 1.098723 2.181344 3.280927 3.500026 9 H 3.280459 2.181345 1.098724 2.129045 3.004716 10 H 3.814565 3.541358 2.218837 1.088926 2.134913 11 H 3.377796 4.009141 3.491806 2.145453 1.087078 12 H 2.145425 3.491885 4.009010 3.377779 2.167312 13 H 2.155762 1.098324 2.203841 3.324251 3.844518 14 H 3.324635 2.203819 1.098318 2.155799 3.387266 15 C 3.936704 4.822559 4.822499 3.936053 3.695411 16 C 2.301487 2.845808 3.202159 3.012415 3.157667 17 C 3.012782 3.201936 2.845677 2.300801 2.831569 18 H 4.302048 5.376065 5.375956 4.301428 3.742885 19 H 2.518114 2.777235 3.450820 3.700946 3.975361 20 H 3.701339 3.450643 2.777372 2.517866 3.464721 21 H 4.849064 5.638728 5.638693 4.848395 4.757573 22 O 3.853949 4.375116 3.946808 2.931907 3.068034 23 O 2.932677 3.947024 4.375247 3.853483 3.555671 6 7 8 9 10 6 C 0.000000 7 H 2.134926 0.000000 8 H 3.005278 2.585968 0.000000 9 H 3.499323 4.223154 2.279725 0.000000 10 H 3.385362 4.890645 4.223570 2.586057 0.000000 11 H 2.167308 4.268882 4.542343 3.866408 2.458104 12 H 1.087079 2.458088 3.866939 4.541548 4.268882 13 H 3.387165 2.505072 1.746789 2.897469 4.211296 14 H 3.844719 4.211732 2.897034 1.746816 2.504988 15 C 3.695727 4.312752 5.826172 5.825863 4.311859 16 C 2.831853 2.703345 3.894771 4.280509 3.750982 17 C 3.157762 3.751443 4.280382 3.894577 2.702564 18 H 3.743219 4.651705 6.291488 6.291015 4.650831 19 H 3.464656 2.635523 3.756554 4.500210 4.484594 20 H 3.975608 4.484999 4.500021 3.756832 2.635168 21 H 4.757882 5.128606 6.680628 6.680417 5.127661 22 O 3.555859 4.540370 5.405130 4.898646 3.069006 23 O 3.068405 3.070042 4.899071 5.405048 4.539742 11 12 13 14 15 11 H 0.000000 12 H 2.490698 0.000000 13 H 4.922855 4.289309 0.000000 14 H 4.289393 4.923101 2.343592 0.000000 15 C 3.831813 3.832435 5.004434 5.004932 0.000000 16 C 3.898201 3.428233 2.805237 3.333961 2.244505 17 C 3.427846 3.898475 3.333182 2.805687 2.244529 18 H 3.609893 3.610587 5.719649 5.720057 1.093565 19 H 4.831845 4.079481 2.339435 3.433291 3.161915 20 H 4.079486 4.832220 3.432466 2.340048 3.161813 21 H 4.889562 4.890179 5.652505 5.653052 1.104533 22 O 3.223282 4.011505 4.643317 4.025230 1.420528 23 O 4.011047 3.223871 4.024924 4.643996 1.420511 16 17 18 19 20 16 C 0.000000 17 C 1.383382 0.000000 18 H 3.089311 3.089313 0.000000 19 H 1.081393 2.212343 4.046470 0.000000 20 H 2.212254 1.081406 4.046415 2.692560 0.000000 21 H 2.863100 2.863156 1.806982 3.563251 3.563082 22 O 2.259506 1.392884 2.062512 3.257757 2.109932 23 O 1.392865 2.259508 2.062528 2.109945 3.257641 21 22 23 21 H 0.000000 22 O 2.075005 0.000000 23 O 2.074944 2.288069 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103354 -1.366429 0.286845 2 6 0 2.082681 -0.778578 -0.707857 3 6 0 2.082578 0.779097 -0.707484 4 6 0 1.102621 1.366354 0.286959 5 6 0 0.814006 0.705574 1.466839 6 6 0 0.814357 -0.705875 1.466747 7 1 0 0.964605 -2.445381 0.238147 8 1 0 3.087897 -1.139597 -0.450176 9 1 0 3.087578 1.140128 -0.448979 10 1 0 0.963482 2.445264 0.238430 11 1 0 0.370840 1.245031 2.300102 12 1 0 0.371537 -1.245667 2.299979 13 1 0 1.882266 -1.171322 -1.713790 14 1 0 1.882717 1.172270 -1.713354 15 6 0 -2.587777 -0.000086 0.207482 16 6 0 -0.755976 -0.691687 -0.889786 17 6 0 -0.755919 0.691695 -0.889625 18 1 0 -2.856336 -0.000164 1.267557 19 1 0 -0.450539 -1.346271 -1.694546 20 1 0 -0.450775 1.346289 -1.694506 21 1 0 -3.494768 -0.000053 -0.422883 22 8 0 -1.797362 1.143977 -0.082803 23 8 0 -1.797396 -1.144092 -0.083035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533938 0.9989200 0.9273236 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.085036123724 -2.582177029127 0.542058329985 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.085036123724 -2.582177029127 0.542058329985 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.085036123724 -2.582177029127 0.542058329985 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.085036123724 -2.582177029127 0.542058329985 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.935697155918 -1.471298726126 -1.337655353854 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.935697155918 -1.471298726126 -1.337655353854 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.935697155918 -1.471298726126 -1.337655353854 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.935697155918 -1.471298726126 -1.337655353854 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.935501222765 1.472280538894 -1.336950548567 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 3.935501222765 1.472280538894 -1.336950548567 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 3.935501222765 1.472280538894 -1.336950548567 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.935501222765 1.472280538894 -1.336950548567 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.083652102419 2.582035275579 0.542274124841 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.083652102419 2.582035275579 0.542274124841 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.083652102419 2.582035275579 0.542274124841 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.083652102419 2.582035275579 0.542274124841 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.538249098200 1.333341333964 2.771924004161 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.538249098200 1.333341333964 2.771924004161 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.538249098200 1.333341333964 2.771924004161 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.538249098200 1.333341333964 2.771924004161 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.538911615523 -1.333911089265 2.771749568338 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.538911615523 -1.333911089265 2.771749568338 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.538911615523 -1.333911089265 2.771749568338 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.538911615523 -1.333911089265 2.771749568338 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.822839626582 -4.621100159649 0.450032842392 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.822839626582 -4.621100159649 0.450032842392 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.835280270961 -2.153525826625 -0.850710255400 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.835280270961 -2.153525826625 -0.850710255400 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 5.834676118046 2.154530118442 -0.848446446630 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 5.834676118046 2.154530118442 -0.848446446630 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.820717806209 4.620878397588 0.450566963049 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 1.820717806209 4.620878397588 0.450566963049 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.700786530020 2.352767618147 4.346563025388 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.700786530020 2.352767618147 4.346563025388 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.702104044777 -2.353969299577 4.346331100000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.702104044777 -2.353969299577 4.346331100000 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.556967518806 -2.213478293588 -3.238593606126 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.556967518806 -2.213478293588 -3.238593606126 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.557819708623 2.215269252722 -3.237769373022 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.557819708623 2.215269252722 -3.237769373022 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.890189360338 -0.000162000872 0.392083349399 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.890189360338 -0.000162000872 0.392083349399 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.890189360338 -0.000162000872 0.392083349399 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.890189360338 -0.000162000872 0.392083349399 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.428586747279 -1.307098655978 -1.681451128625 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.428586747279 -1.307098655978 -1.681451128625 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.428586747279 -1.307098655978 -1.681451128625 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.428586747279 -1.307098655978 -1.681451128625 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.428479518409 1.307114881485 -1.681148444280 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -1.428479518409 1.307114881485 -1.681148444280 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -1.428479518409 1.307114881485 -1.681148444280 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.428479518409 1.307114881485 -1.681148444280 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -5.397692229282 -0.000310008671 2.395335615734 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -5.397692229282 -0.000310008671 2.395335615734 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.851395131828 -2.544082700850 -3.202228482207 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.851395131828 -2.544082700850 -3.202228482207 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.851841939127 2.544117838470 -3.202152929697 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.851841939127 2.544117838470 -3.202152929697 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.604154489068 -0.000100648023 -0.799133628216 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.604154489068 -0.000100648023 -0.799133628216 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.396521556305 2.161802533199 -0.156474158234 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.396521556305 2.161802533199 -0.156474158234 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.396521556305 2.161802533199 -0.156474158234 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.396521556305 2.161802533199 -0.156474158234 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.396585692427 -2.162020465662 -0.156913120972 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.396585692427 -2.162020465662 -0.156913120972 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.396585692427 -2.162020465662 -0.156913120972 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.396585692427 -2.162020465662 -0.156913120972 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1291419452 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\gunny_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586529 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.58D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.84D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.84D-13 1.01D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.63D-16 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 400 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83059 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49470 -0.47085 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39753 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32849 -0.32253 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00463 0.01543 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11967 0.13057 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16964 0.17164 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24289 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48734 0.50573 0.53042 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57018 0.57365 0.58248 Alpha virt. eigenvalues -- 0.58291 0.60598 0.62646 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68026 0.69179 0.72548 0.73816 0.74704 Alpha virt. eigenvalues -- 0.76304 0.80487 0.81298 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85913 0.86660 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89109 0.89725 0.90403 0.91948 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98562 1.01132 Alpha virt. eigenvalues -- 1.05336 1.07612 1.12038 1.12967 1.14031 Alpha virt. eigenvalues -- 1.14810 1.19958 1.20300 1.25152 1.28985 Alpha virt. eigenvalues -- 1.31429 1.32929 1.39993 1.41508 1.44138 Alpha virt. eigenvalues -- 1.46293 1.48672 1.53311 1.56386 1.58422 Alpha virt. eigenvalues -- 1.62896 1.64402 1.67982 1.73247 1.74689 Alpha virt. eigenvalues -- 1.75979 1.79215 1.85797 1.87087 1.89385 Alpha virt. eigenvalues -- 1.89862 1.94413 1.96131 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01318 2.01546 2.02320 2.05927 2.07780 Alpha virt. eigenvalues -- 2.09870 2.11353 2.18119 2.18367 2.23784 Alpha virt. eigenvalues -- 2.26188 2.27825 2.27960 2.31624 2.31862 Alpha virt. eigenvalues -- 2.37237 2.41457 2.44862 2.45988 2.46406 Alpha virt. eigenvalues -- 2.48230 2.51085 2.55040 2.59072 2.63365 Alpha virt. eigenvalues -- 2.64871 2.67413 2.69191 2.70153 2.75478 Alpha virt. eigenvalues -- 2.76756 2.80341 2.88870 2.89677 2.94339 Alpha virt. eigenvalues -- 3.13272 3.13758 4.01184 4.12430 4.12770 Alpha virt. eigenvalues -- 4.22309 4.28837 4.36074 4.37984 4.44861 Alpha virt. eigenvalues -- 4.50900 4.60321 4.87091 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00025 2 2S -0.00014 -0.00001 0.00008 -0.00040 0.00093 3 2PX -0.00005 -0.00002 -0.00004 0.00006 -0.00005 4 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 5 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 6 3S 0.00103 -0.00011 -0.00054 0.00143 -0.00417 7 3PX 0.00012 0.00009 0.00018 -0.00077 0.00116 8 3PY 0.00042 -0.00007 -0.00037 0.00028 -0.00133 9 3PZ -0.00029 -0.00013 -0.00029 -0.00005 -0.00027 10 4XX 0.00003 -0.00001 0.00004 -0.00002 0.00012 11 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 12 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 13 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 14 4XZ -0.00001 0.00001 0.00002 0.00008 -0.00009 15 4YZ -0.00002 -0.00001 -0.00002 0.00000 0.00001 16 2 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 17 2S 0.00013 -0.00001 -0.00005 -0.00009 0.00007 18 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 19 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 20 2PZ -0.00002 0.00000 0.00000 0.00005 0.00002 21 3S -0.00095 0.00014 0.00003 0.00021 0.00052 22 3PX 0.00046 -0.00011 -0.00022 -0.00031 0.00031 23 3PY -0.00008 0.00015 0.00017 -0.00004 0.00019 24 3PZ -0.00017 -0.00001 0.00006 -0.00029 0.00052 25 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00006 26 4YY 0.00003 0.00001 -0.00003 -0.00005 0.00004 27 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 28 4XY -0.00001 -0.00001 0.00000 0.00003 0.00001 29 4XZ 0.00003 0.00000 -0.00002 0.00002 -0.00001 30 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 31 3 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 32 2S -0.00004 0.00013 -0.00005 -0.00009 -0.00007 33 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 34 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 35 2PZ 0.00000 -0.00002 0.00000 0.00005 -0.00002 36 3S 0.00035 -0.00090 0.00003 0.00021 -0.00051 37 3PX -0.00021 0.00042 -0.00022 -0.00031 -0.00031 38 3PY -0.00016 0.00004 -0.00017 0.00004 0.00019 39 3PZ 0.00003 -0.00017 0.00006 -0.00029 -0.00052 40 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 41 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 42 4ZZ 0.00000 0.00002 -0.00002 -0.00003 -0.00003 43 4XY 0.00001 0.00001 0.00000 -0.00003 0.00001 44 4XZ 0.00000 0.00003 -0.00002 0.00002 0.00001 45 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 46 4 C 1S 0.00000 -0.00002 0.00003 -0.00009 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0.00000 0.00001 -0.00010 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00069 0.00000 0.00000 0.00000 177 2PX 0.00018 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00639 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 180 3S 0.00000 -0.00581 0.00000 0.00000 -0.00029 181 3PX 0.00196 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02512 0.00000 -0.00010 0.00006 183 3PZ 0.00000 0.00000 -0.00046 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00006 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00115 172 4XY 0.00000 0.00154 173 4XZ 0.00000 0.00000 0.00055 174 4YZ 0.00000 0.00000 0.00000 0.00156 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07561 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04155 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 -0.04121 181 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50274 177 2PX 0.00000 0.61888 178 2PY 0.00000 0.00000 0.66751 179 2PZ 0.00000 0.00000 0.00000 0.74391 180 3S 0.45390 0.00000 0.00000 0.00000 0.76065 181 3PX 0.00000 0.18660 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21362 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24769 0.00000 184 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23552 182 3PY 0.00000 0.27450 183 3PZ 0.00000 0.00000 0.33565 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70376 3 2PX 0.60219 4 2PY 0.72574 5 2PZ 0.69724 6 3S 0.58675 7 3PX 0.33985 8 3PY 0.24539 9 3PZ 0.24610 10 4XX -0.01608 11 4YY 0.01166 12 4ZZ -0.00553 13 4XY 0.00345 14 4XZ 0.00783 15 4YZ 0.00694 16 2 C 1S 1.99218 17 2S 0.68146 18 2PX 0.70888 19 2PY 0.68424 20 2PZ 0.71023 21 3S 0.58578 22 3PX 0.31165 23 3PY 0.27241 24 3PZ 0.30474 25 4XX 0.00443 26 4YY -0.00230 27 4ZZ 0.00462 28 4XY 0.00713 29 4XZ 0.00535 30 4YZ 0.00752 31 3 C 1S 1.99218 32 2S 0.68146 33 2PX 0.70886 34 2PY 0.68424 35 2PZ 0.71024 36 3S 0.58577 37 3PX 0.31162 38 3PY 0.27244 39 3PZ 0.30473 40 4XX 0.00442 41 4YY -0.00230 42 4ZZ 0.00462 43 4XY 0.00713 44 4XZ 0.00536 45 4YZ 0.00752 46 4 C 1S 1.99262 47 2S 0.70375 48 2PX 0.60224 49 2PY 0.72572 50 2PZ 0.69721 51 3S 0.58681 52 3PX 0.33970 53 3PY 0.24546 54 3PZ 0.24614 55 4XX -0.01606 56 4YY 0.01165 57 4ZZ -0.00554 58 4XY 0.00345 59 4XZ 0.00784 60 4YZ 0.00693 61 5 C 1S 1.99196 62 2S 0.70787 63 2PX 0.60694 64 2PY 0.74877 65 2PZ 0.72133 66 3S 0.49775 67 3PX 0.40287 68 3PY 0.20003 69 3PZ 0.21526 70 4XX -0.01975 71 4YY 0.00166 72 4ZZ 0.00313 73 4XY 0.00646 74 4XZ 0.00532 75 4YZ 0.01200 76 6 C 1S 1.99196 77 2S 0.70788 78 2PX 0.60690 79 2PY 0.74878 80 2PZ 0.72133 81 3S 0.49774 82 3PX 0.40287 83 3PY 0.20002 84 3PZ 0.21529 85 4XX -0.01976 86 4YY 0.00166 87 4ZZ 0.00313 88 4XY 0.00646 89 4XZ 0.00531 90 4YZ 0.01200 91 7 H 1S 0.53316 92 2S 0.34212 93 8 H 1S 0.52925 94 2S 0.32172 95 9 H 1S 0.52925 96 2S 0.32171 97 10 H 1S 0.53316 98 2S 0.34210 99 11 H 1S 0.53326 100 2S 0.34344 101 12 H 1S 0.53326 102 2S 0.34344 103 13 H 1S 0.53342 104 2S 0.33924 105 14 H 1S 0.53342 106 2S 0.33924 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67630 110 2PY 0.53364 111 2PZ 0.77484 112 3S 0.44898 113 3PX 0.18877 114 3PY 0.10122 115 3PZ 0.28847 116 4XX 0.00761 117 4YY 0.00402 118 4ZZ 0.01050 119 4XY 0.02513 120 4XZ 0.01633 121 4YZ 0.01270 122 16 C 1S 1.99220 123 2S 0.70369 124 2PX 0.60645 125 2PY 0.75458 126 2PZ 0.64390 127 3S 0.48902 128 3PX 0.27372 129 3PY 0.17605 130 3PZ 0.24782 131 4XX -0.00673 132 4YY 0.00492 133 4ZZ -0.00148 134 4XY 0.01212 135 4XZ 0.01182 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70367 139 2PX 0.60645 140 2PY 0.75458 141 2PZ 0.64391 142 3S 0.48907 143 3PX 0.27372 144 3PY 0.17608 145 3PZ 0.24780 146 4XX -0.00673 147 4YY 0.00492 148 4ZZ -0.00147 149 4XY 0.01211 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54105 153 2S 0.30637 154 19 H 1S 0.52886 155 2S 0.31106 156 20 H 1S 0.52886 157 2S 0.31107 158 21 H 1S 0.54065 159 2S 0.33335 160 22 O 1S 1.99235 161 2S 0.89848 162 2PX 0.90457 163 2PY 0.96624 164 2PZ 1.04407 165 3S 1.01132 166 3PX 0.48630 167 3PY 0.56110 168 3PZ 0.60070 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00757 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00583 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90457 178 2PY 0.96626 179 2PZ 1.04404 180 3S 1.01130 181 3PX 0.48631 182 3PY 0.56110 183 3PZ 0.60068 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996689 0.371259 -0.035097 -0.023080 -0.040454 0.567627 2 C 0.371259 5.075087 0.329132 -0.035085 -0.030123 -0.024800 3 C -0.035097 0.329132 5.075132 0.371215 -0.024796 -0.030115 4 C -0.023080 -0.035085 0.371215 4.996806 0.567549 -0.040451 5 C -0.040454 -0.030123 -0.024796 0.567549 4.863819 0.513809 6 C 0.567627 -0.024800 -0.030115 -0.040451 0.513809 4.863641 7 H 0.361728 -0.053196 0.005215 0.000197 0.007058 -0.038388 8 H -0.034290 0.368650 -0.035156 0.002209 0.001825 -0.005803 9 H 0.002202 -0.035153 0.368647 -0.034289 -0.005813 0.001830 10 H 0.000197 0.005215 -0.053191 0.361728 -0.038391 0.007059 11 H 0.005862 -0.000116 0.005622 -0.049077 0.366955 -0.050065 12 H -0.049079 0.005622 -0.000116 0.005863 -0.050071 0.366951 13 H -0.037713 0.356900 -0.028738 0.001626 0.000900 0.003488 14 H 0.001632 -0.028743 0.356909 -0.037703 0.003492 0.000899 15 C 0.001060 0.000003 0.000003 0.001062 0.002093 0.002090 16 C 0.108607 -0.016304 -0.008681 -0.005093 -0.027142 -0.014241 17 C -0.005085 -0.008672 -0.016350 0.108669 -0.014294 -0.027111 18 H 0.000222 -0.000003 -0.000003 0.000223 -0.000027 -0.000027 19 H -0.025379 -0.002070 0.000179 0.001567 0.001156 -0.000244 20 H 0.001567 0.000176 -0.002064 -0.025403 -0.000240 0.001154 21 H -0.000104 0.000003 0.000003 -0.000104 0.000173 0.000172 22 O -0.000062 0.000171 0.000368 -0.020438 0.001629 0.002488 23 O -0.020405 0.000365 0.000172 -0.000064 0.002495 0.001627 7 8 9 10 11 12 1 C 0.361728 -0.034290 0.002202 0.000197 0.005862 -0.049079 2 C -0.053196 0.368650 -0.035153 0.005215 -0.000116 0.005622 3 C 0.005215 -0.035156 0.368647 -0.053191 0.005622 -0.000116 4 C 0.000197 0.002209 -0.034289 0.361728 -0.049077 0.005863 5 C 0.007058 0.001825 -0.005813 -0.038391 0.366955 -0.050071 6 C -0.038388 -0.005803 0.001830 0.007059 -0.050065 0.366951 7 H 0.610155 -0.000542 -0.000109 -0.000003 -0.000146 -0.007911 8 H -0.000542 0.601468 -0.010680 -0.000109 -0.000002 -0.000064 9 H -0.000109 -0.010680 0.601453 -0.000540 -0.000064 -0.000002 10 H -0.000003 -0.000109 -0.000540 0.610152 -0.007911 -0.000146 11 H -0.000146 -0.000002 -0.000064 -0.007911 0.612027 -0.007056 12 H -0.007911 -0.000064 -0.000002 -0.000146 -0.007056 0.612039 13 H -0.001210 -0.043454 0.004712 -0.000165 0.000016 -0.000185 14 H -0.000165 0.004709 -0.043443 -0.001214 -0.000185 0.000016 15 C -0.000073 0.000000 0.000000 -0.000074 0.000109 0.000109 16 C -0.008919 0.002105 0.000388 0.000945 0.000246 0.000049 17 C 0.000943 0.000388 0.002107 -0.008933 0.000046 0.000247 18 H 0.000003 0.000000 0.000000 0.000003 0.000087 0.000087 19 H 0.000009 -0.000275 0.000014 -0.000045 0.000012 -0.000105 20 H -0.000045 0.000014 -0.000275 0.000006 -0.000105 0.000012 21 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000002 22 O -0.000014 -0.000001 -0.000024 0.000695 0.000455 -0.000013 23 O 0.000693 -0.000024 -0.000001 -0.000014 -0.000013 0.000452 13 14 15 16 17 18 1 C -0.037713 0.001632 0.001060 0.108607 -0.005085 0.000222 2 C 0.356900 -0.028743 0.000003 -0.016304 -0.008672 -0.000003 3 C -0.028738 0.356909 0.000003 -0.008681 -0.016350 -0.000003 4 C 0.001626 -0.037703 0.001062 -0.005093 0.108669 0.000223 5 C 0.000900 0.003492 0.002093 -0.027142 -0.014294 -0.000027 6 C 0.003488 0.000899 0.002090 -0.014241 -0.027111 -0.000027 7 H -0.001210 -0.000165 -0.000073 -0.008919 0.000943 0.000003 8 H -0.043454 0.004709 0.000000 0.002105 0.000388 0.000000 9 H 0.004712 -0.043443 0.000000 0.000388 0.002107 0.000000 10 H -0.000165 -0.001214 -0.000074 0.000945 -0.008933 0.000003 11 H 0.000016 -0.000185 0.000109 0.000246 0.000046 0.000087 12 H -0.000185 0.000016 0.000109 0.000049 0.000247 0.000087 13 H 0.625259 -0.011485 -0.000011 -0.005294 0.000463 -0.000001 14 H -0.011485 0.625226 -0.000011 0.000463 -0.005283 -0.000001 15 C -0.000011 -0.000011 4.653392 -0.062511 -0.062518 0.370050 16 C -0.005294 0.000463 -0.062511 4.925739 0.511418 0.005086 17 C 0.000463 -0.005283 -0.062518 0.511418 4.925829 0.005086 18 H -0.000001 -0.000001 0.370050 0.005086 0.005086 0.603050 19 H 0.007920 -0.000510 0.005512 0.363408 -0.045551 -0.000316 20 H -0.000511 0.007912 0.005511 -0.045549 0.363410 -0.000316 21 H 0.000001 0.000001 0.344919 0.005054 0.005054 -0.067644 22 O -0.000004 0.000142 0.265681 -0.040897 0.232647 -0.034078 23 O 0.000142 -0.000004 0.265676 0.232674 -0.040900 -0.034071 19 20 21 22 23 1 C -0.025379 0.001567 -0.000104 -0.000062 -0.020405 2 C -0.002070 0.000176 0.000003 0.000171 0.000365 3 C 0.000179 -0.002064 0.000003 0.000368 0.000172 4 C 0.001567 -0.025403 -0.000104 -0.020438 -0.000064 5 C 0.001156 -0.000240 0.000173 0.001629 0.002495 6 C -0.000244 0.001154 0.000172 0.002488 0.001627 7 H 0.000009 -0.000045 0.000000 -0.000014 0.000693 8 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 9 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 10 H -0.000045 0.000006 0.000000 0.000695 -0.000014 11 H 0.000012 -0.000105 0.000002 0.000455 -0.000013 12 H -0.000105 0.000012 0.000002 -0.000013 0.000452 13 H 0.007920 -0.000511 0.000001 -0.000004 0.000142 14 H -0.000510 0.007912 0.000001 0.000142 -0.000004 15 C 0.005512 0.005511 0.344919 0.265681 0.265676 16 C 0.363408 -0.045549 0.005054 -0.040897 0.232674 17 C -0.045551 0.363410 0.005054 0.232647 -0.040900 18 H -0.000316 -0.000316 -0.067644 -0.034078 -0.034071 19 H 0.566928 -0.000241 0.000721 0.002095 -0.034866 20 H -0.000241 0.566968 0.000722 -0.034869 0.002095 21 H 0.000721 0.000722 0.685974 -0.050475 -0.050482 22 O 0.002095 -0.034869 -0.050475 8.198890 -0.046023 23 O -0.034866 0.002095 -0.050482 -0.046023 8.198810 Mulliken charges: 1 1 C -0.147903 2 C -0.278320 3 C -0.278289 4 C -0.147925 5 C -0.101602 6 C -0.101590 7 H 0.124721 8 H 0.149031 9 H 0.149039 10 H 0.124735 11 H 0.123300 12 H 0.123300 13 H 0.127344 14 H 0.127347 15 C 0.207926 16 C 0.078449 17 C 0.078388 18 H 0.152586 19 H 0.160081 20 H 0.160072 21 H 0.126008 22 O -0.478363 23 O -0.478335 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023183 2 C -0.001945 3 C -0.001902 4 C -0.023190 5 C 0.021698 6 C 0.021711 15 C 0.486520 16 C 0.238529 17 C 0.238460 22 O -0.478363 23 O -0.478335 APT charges: 1 1 C 0.096286 2 C 0.094282 3 C 0.094268 4 C 0.096467 5 C -0.068209 6 C -0.067915 7 H -0.023349 8 H -0.051904 9 H -0.051908 10 H -0.023331 11 H 0.007991 12 H 0.007982 13 H -0.045913 14 H -0.045908 15 C 0.812988 16 C 0.311630 17 C 0.311480 18 H -0.052741 19 H 0.010290 20 H 0.010303 21 H -0.128407 22 O -0.647135 23 O -0.647246 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072937 2 C -0.003535 3 C -0.003548 4 C 0.073136 5 C -0.060218 6 C -0.059933 15 C 0.631840 16 C 0.321920 17 C 0.321783 22 O -0.647135 23 O -0.647246 Electronic spatial extent (au): = 1485.2944 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1278 Y= -0.0001 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5570 YY= -66.3028 ZZ= -62.1436 XY= -0.0002 XZ= -2.8234 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4441 YY= -2.3016 ZZ= 1.8575 XY= -0.0002 XZ= -2.8234 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7797 YYY= -0.0010 ZZZ= -0.8949 XYY= 4.0795 XXY= -0.0014 XXZ= 0.4478 XZZ= -11.0182 YZZ= -0.0020 YYZ= -2.8070 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1040.0253 YYYY= -453.5177 ZZZZ= -374.8295 XXXY= 0.0062 XXXZ= -18.8784 YYYX= -0.0060 YYYZ= -0.0012 ZZZX= -10.3889 ZZZY= -0.0039 XXYY= -281.2524 XXZZ= -255.2545 YYZZ= -134.5029 XXYZ= 0.0007 YYXZ= -1.1849 ZZXY= -0.0012 N-N= 6.491291419452D+02 E-N=-2.463365895253D+03 KE= 4.958692053445D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168159 29.026286 2 O -19.168138 29.026334 3 O -10.286021 15.888299 4 O -10.237376 15.880864 5 O -10.236768 15.892188 6 O -10.185789 15.881680 7 O -10.185619 15.887776 8 O -10.185000 15.891295 9 O -10.184985 15.885110 10 O -10.169181 15.876566 11 O -10.168691 15.886136 12 O -1.102110 2.290464 13 O -1.006400 2.783790 14 O -0.830585 1.393768 15 O -0.761099 1.732933 16 O -0.735992 1.473516 17 O -0.729963 1.511909 18 O -0.641462 1.871426 19 O -0.607851 1.695479 20 O -0.606734 1.506384 21 O -0.585296 1.405899 22 O -0.528811 1.344194 23 O -0.500668 1.235719 24 O -0.494697 0.988482 25 O -0.470849 1.372456 26 O -0.453098 1.129793 27 O -0.451444 1.558065 28 O -0.439879 1.455745 29 O -0.408475 1.373759 30 O -0.397525 1.222868 31 O -0.388484 1.335197 32 O -0.379530 1.738205 33 O -0.362681 1.577703 34 O -0.351210 2.029788 35 O -0.345826 1.372041 36 O -0.328490 2.080075 37 O -0.322525 1.475025 38 O -0.317252 1.376158 39 O -0.274660 1.485585 40 O -0.196484 1.364327 41 O -0.190516 1.731315 42 V -0.004626 1.485902 43 V 0.015432 1.609554 44 V 0.080998 0.915253 45 V 0.109297 1.687643 46 V 0.112666 1.183910 47 V 0.119668 0.934127 48 V 0.130568 1.027699 49 V 0.133825 1.168461 50 V 0.145666 1.769799 51 V 0.154504 1.476535 52 V 0.169644 1.340557 53 V 0.171644 1.166443 54 V 0.175195 1.480377 55 V 0.180025 1.673618 56 V 0.197238 1.279978 57 V 0.202996 1.210238 58 V 0.212518 2.247281 59 V 0.242893 1.377359 60 V 0.243179 1.426422 61 V 0.247891 1.298405 62 V 0.305773 1.659893 63 V 0.317432 1.461552 64 V 0.328669 1.784718 65 V 0.375851 2.420228 66 V 0.435520 1.974762 67 V 0.470779 1.836027 68 V 0.482677 1.849549 69 V 0.487337 1.723819 70 V 0.505728 1.943700 71 V 0.530417 2.088720 72 V 0.534105 2.109116 73 V 0.546823 2.682804 74 V 0.570181 2.010435 75 V 0.573646 2.105447 76 V 0.582476 1.893761 77 V 0.582911 2.332124 78 V 0.605976 2.037419 79 V 0.626458 1.941511 80 V 0.646691 2.544720 81 V 0.651720 2.585594 82 V 0.680264 2.396320 83 V 0.691786 2.207367 84 V 0.725483 2.419974 85 V 0.738162 2.502933 86 V 0.747035 2.102292 87 V 0.763040 2.595410 88 V 0.804866 2.690036 89 V 0.812977 2.492849 90 V 0.824739 2.636442 91 V 0.835670 2.550218 92 V 0.847818 2.544007 93 V 0.849115 2.717511 94 V 0.859131 2.467657 95 V 0.866603 2.758907 96 V 0.882311 2.477250 97 V 0.888045 2.763371 98 V 0.891086 2.716612 99 V 0.897249 2.420853 100 V 0.904032 2.640203 101 V 0.919482 2.645931 102 V 0.950564 2.581794 103 V 0.962268 2.723060 104 V 0.973371 2.502266 105 V 0.985620 2.702874 106 V 1.011323 2.626382 107 V 1.053365 2.444214 108 V 1.076116 2.863418 109 V 1.120377 2.670041 110 V 1.129669 2.448711 111 V 1.140305 2.491437 112 V 1.148098 2.912829 113 V 1.199579 2.730992 114 V 1.203000 2.410480 115 V 1.251524 2.443048 116 V 1.289850 2.613441 117 V 1.314288 3.088874 118 V 1.329288 2.513531 119 V 1.399934 2.551032 120 V 1.415078 2.593794 121 V 1.441383 2.613882 122 V 1.462933 2.614636 123 V 1.486717 2.665717 124 V 1.533115 2.751161 125 V 1.563861 2.815335 126 V 1.584220 2.784817 127 V 1.628955 2.826448 128 V 1.644025 2.794659 129 V 1.679816 2.875035 130 V 1.732468 2.883959 131 V 1.746886 2.873417 132 V 1.759793 3.108693 133 V 1.792150 3.008135 134 V 1.857973 3.081133 135 V 1.870875 3.167629 136 V 1.893845 3.375179 137 V 1.898616 3.265970 138 V 1.944128 3.272834 139 V 1.961305 3.454175 140 V 1.963141 3.440005 141 V 1.988874 3.731283 142 V 2.013178 3.677484 143 V 2.015459 3.676324 144 V 2.023200 3.500376 145 V 2.059267 3.569047 146 V 2.077801 3.498500 147 V 2.098702 3.469448 148 V 2.113532 3.535421 149 V 2.181189 3.674563 150 V 2.183672 3.631476 151 V 2.237840 3.551318 152 V 2.261882 3.625795 153 V 2.278253 3.581021 154 V 2.279598 3.533946 155 V 2.316245 3.724377 156 V 2.318617 3.591518 157 V 2.372370 3.754062 158 V 2.414572 3.847193 159 V 2.448623 3.809449 160 V 2.459876 3.794926 161 V 2.464063 3.874328 162 V 2.482300 3.840144 163 V 2.510854 4.035154 164 V 2.550404 3.953533 165 V 2.590725 4.382807 166 V 2.633650 4.414800 167 V 2.648714 4.252932 168 V 2.674130 4.230483 169 V 2.691914 4.389576 170 V 2.701533 4.314786 171 V 2.754781 4.306962 172 V 2.767562 4.287509 173 V 2.803407 4.638530 174 V 2.888701 4.501921 175 V 2.896766 4.660101 176 V 2.943387 4.756902 177 V 3.132722 4.935486 178 V 3.137581 4.878407 179 V 4.011837 10.923654 180 V 4.124295 10.774320 181 V 4.127703 10.127414 182 V 4.223092 10.317933 183 V 4.288370 10.231815 184 V 4.360738 10.435490 185 V 4.379840 10.329157 186 V 4.448613 10.394645 187 V 4.509004 10.502808 188 V 4.603211 10.567361 189 V 4.870909 11.529463 Total kinetic energy from orbitals= 4.958692053445D+02 Exact polarizability: 113.361 -0.003 96.188 1.773 0.001 95.223 Approx polarizability: 162.484 -0.005 176.003 16.897 0.012 166.120 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.8015 -6.4144 -4.5471 -4.4944 0.0005 0.0007 Low frequencies --- 0.0008 65.8806 111.1724 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1864986 6.7648656 5.4520723 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 -- -520.8015 65.8692 111.1717 Red. masses -- 7.0563 3.4202 2.2878 Frc consts -- 1.1276 0.0087 0.0167 IR Inten -- 0.5111 0.3413 1.2862 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.09 0.21 -0.12 0.04 0.03 -0.03 0.00 -0.01 2 6 0.00 0.00 0.01 0.02 -0.07 0.11 0.02 0.00 0.04 3 6 0.00 0.00 0.01 -0.02 -0.07 -0.11 0.02 0.00 0.04 4 6 0.28 0.09 0.21 0.12 0.04 -0.03 -0.03 0.00 -0.01 5 6 0.01 0.06 -0.03 0.08 0.09 -0.01 -0.07 0.00 -0.02 6 6 0.01 -0.06 -0.03 -0.08 0.09 0.01 -0.07 0.00 -0.02 7 1 0.13 -0.06 0.10 -0.21 0.05 0.05 -0.03 0.00 -0.02 8 1 0.06 0.02 -0.15 -0.01 -0.01 0.33 0.01 0.00 0.08 9 1 0.06 -0.02 -0.15 0.01 -0.01 -0.33 0.01 0.00 0.08 10 1 0.13 0.06 0.10 0.21 0.05 -0.05 -0.03 0.00 -0.02 11 1 -0.20 0.00 -0.10 0.16 0.15 -0.02 -0.11 0.00 -0.04 12 1 -0.20 0.00 -0.10 -0.16 0.15 0.02 -0.11 0.00 -0.04 13 1 -0.11 -0.01 0.03 0.20 -0.21 0.13 0.06 0.00 0.03 14 1 -0.11 0.01 0.03 -0.20 -0.21 -0.13 0.06 0.00 0.03 15 6 -0.02 0.00 0.02 0.00 -0.11 0.00 0.13 0.00 0.24 16 6 -0.28 0.10 -0.23 0.03 0.08 -0.07 0.00 0.00 -0.06 17 6 -0.28 -0.10 -0.23 -0.03 0.08 0.07 0.00 0.00 -0.06 18 1 -0.03 0.00 0.01 0.00 -0.26 0.00 0.55 0.00 0.35 19 1 0.21 -0.16 0.19 0.08 0.19 -0.14 0.00 0.00 -0.06 20 1 0.21 0.16 0.19 -0.08 0.19 0.14 0.00 0.00 -0.06 21 1 -0.01 0.00 -0.01 0.00 -0.03 0.00 -0.13 0.00 0.62 22 8 -0.01 0.00 0.02 -0.01 -0.06 0.17 0.00 0.01 -0.08 23 8 -0.01 0.00 0.02 0.01 -0.06 -0.17 0.00 -0.01 -0.08 4 5 6 A A A Frequencies -- 131.8686 162.6241 167.5939 Red. masses -- 4.4049 2.6033 4.6562 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0282 0.0368 1.0870 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 2 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 3 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 4 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 5 6 -0.08 -0.04 -0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 6 6 0.08 -0.04 0.04 0.04 0.09 0.03 0.22 0.00 0.13 7 1 0.32 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 8 1 0.20 0.18 0.12 -0.10 -0.18 -0.39 -0.05 0.00 -0.14 9 1 -0.20 0.18 -0.12 0.10 -0.18 0.39 -0.05 0.00 -0.14 10 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 11 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 12 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.37 0.00 0.21 13 1 0.22 -0.16 0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 14 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 15 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 16 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 17 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 18 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.21 0.00 0.08 19 1 0.00 0.04 -0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 20 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 21 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 22 8 0.06 0.05 0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 23 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 7 8 9 A A A Frequencies -- 232.5498 264.5580 391.1288 Red. masses -- 4.1702 4.1074 3.2720 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0749 0.7804 3.5615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 0.14 -0.01 0.04 2 6 0.05 0.12 0.06 0.24 0.00 0.07 0.01 0.01 -0.10 3 6 -0.05 0.12 -0.06 0.24 0.00 0.07 0.01 -0.01 -0.10 4 6 0.07 0.06 0.07 0.05 -0.01 -0.09 0.14 0.01 0.04 5 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 -0.16 -0.01 -0.05 6 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 -0.16 0.01 -0.05 7 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 0.25 -0.03 0.08 8 1 0.02 0.21 0.29 0.18 -0.01 0.29 0.05 -0.02 -0.30 9 1 -0.02 0.21 -0.29 0.18 0.01 0.29 0.05 0.02 -0.30 10 1 0.01 0.05 0.13 0.06 -0.01 -0.11 0.25 0.03 0.08 11 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 -0.33 0.02 -0.16 12 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 -0.33 -0.02 -0.16 13 1 0.28 0.05 0.04 0.43 0.00 0.03 -0.19 0.01 -0.06 14 1 -0.28 0.05 -0.04 0.43 0.00 0.03 -0.19 -0.01 -0.06 15 6 0.00 0.10 0.00 -0.15 0.00 0.03 -0.03 0.00 0.01 16 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 0.11 0.00 0.17 17 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 0.11 0.00 0.17 18 1 0.00 0.13 0.00 -0.10 0.00 0.05 0.02 0.00 0.03 19 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 0.16 0.03 0.17 20 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 0.16 -0.03 0.17 21 1 0.00 0.27 0.00 -0.18 0.00 0.08 -0.08 0.00 0.07 22 8 0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 0.01 -0.04 23 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 -0.01 -0.04 10 11 12 A A A Frequencies -- 527.5207 549.2784 582.5866 Red. masses -- 3.2815 5.4815 3.8375 Frc consts -- 0.5380 0.9744 0.7674 IR Inten -- 3.0252 0.0086 1.1296 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.05 -0.07 -0.06 0.16 0.07 -0.03 0.04 2 6 0.01 0.02 -0.01 -0.16 0.21 0.14 0.03 0.01 0.00 3 6 -0.01 0.02 0.01 0.16 0.21 -0.14 -0.03 0.01 0.00 4 6 -0.09 -0.02 -0.05 0.07 -0.06 -0.16 -0.07 -0.03 -0.04 5 6 0.23 0.03 0.08 0.07 -0.18 -0.20 0.12 -0.03 0.02 6 6 -0.23 0.03 -0.08 -0.07 -0.18 0.20 -0.12 -0.03 -0.03 7 1 -0.04 0.00 -0.02 0.09 -0.07 -0.09 0.04 -0.03 -0.02 8 1 0.07 0.03 -0.20 -0.17 0.13 0.06 0.06 0.02 -0.16 9 1 -0.07 0.03 0.20 0.17 0.13 -0.06 -0.06 0.02 0.16 10 1 0.04 0.00 0.02 -0.09 -0.07 0.09 -0.04 -0.03 0.02 11 1 0.52 0.08 0.21 0.04 -0.02 -0.31 0.28 -0.01 0.09 12 1 -0.52 0.08 -0.21 -0.04 -0.02 0.31 -0.28 0.00 -0.09 13 1 -0.13 0.05 0.01 -0.25 0.16 0.18 -0.10 0.03 0.01 14 1 0.13 0.05 -0.01 0.25 0.16 -0.18 0.10 0.03 -0.01 15 6 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 16 6 -0.12 -0.01 -0.10 -0.01 0.02 -0.02 0.20 0.01 0.22 17 6 0.12 -0.01 0.10 0.01 0.02 0.02 -0.20 0.01 -0.22 18 1 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 19 1 -0.05 -0.05 -0.03 -0.01 0.04 -0.03 0.36 -0.05 0.34 20 1 0.05 -0.05 0.03 0.01 0.04 0.03 -0.36 -0.05 -0.34 21 1 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 22 8 -0.03 -0.01 -0.05 -0.02 0.01 -0.01 0.04 0.01 0.09 23 8 0.03 -0.01 0.05 0.02 0.01 0.01 -0.04 0.01 -0.09 13 14 15 A A A Frequencies -- 597.3751 700.9827 744.6200 Red. masses -- 5.4911 1.1696 6.5791 Frc consts -- 1.1545 0.3386 2.1493 IR Inten -- 2.4054 19.8479 1.5300 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 0.01 0.00 2 6 0.13 0.05 -0.14 0.00 0.01 0.00 0.00 0.01 -0.01 3 6 0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 4 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 -0.01 0.00 5 6 -0.07 -0.03 0.22 -0.05 -0.01 -0.01 -0.03 0.00 -0.01 6 6 -0.08 0.03 0.22 -0.05 0.01 -0.01 -0.03 0.00 -0.01 7 1 0.08 0.31 -0.01 0.40 -0.10 0.21 0.17 -0.02 0.07 8 1 0.09 -0.10 -0.21 0.00 0.00 0.00 -0.01 0.03 0.06 9 1 0.09 0.10 -0.21 0.00 0.00 0.00 -0.01 -0.03 0.06 10 1 0.08 -0.31 -0.01 0.40 0.10 0.21 0.17 0.02 0.07 11 1 -0.04 0.22 0.08 0.37 0.04 0.18 0.20 0.05 0.09 12 1 -0.04 -0.22 0.08 0.37 -0.04 0.18 0.20 -0.05 0.09 13 1 -0.09 -0.04 -0.05 0.00 0.02 0.00 0.06 -0.02 -0.01 14 1 -0.08 0.04 -0.05 0.00 -0.02 0.00 0.06 0.02 -0.01 15 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 -0.07 16 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 -0.11 -0.03 0.07 17 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 -0.11 0.03 0.07 18 1 -0.02 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 -0.12 19 1 -0.20 -0.01 -0.15 -0.25 0.06 -0.20 0.01 0.27 -0.13 20 1 -0.20 0.01 -0.15 -0.25 -0.06 -0.20 0.01 -0.27 -0.12 21 1 0.00 0.00 -0.01 -0.03 0.00 0.02 0.38 0.00 -0.27 22 8 0.00 -0.01 0.01 0.00 -0.03 0.00 -0.01 0.39 -0.01 23 8 0.00 0.01 0.01 0.00 0.03 0.00 -0.01 -0.39 -0.01 16 17 18 A A A Frequencies -- 781.1987 817.5632 818.3638 Red. masses -- 1.1467 1.6020 1.5542 Frc consts -- 0.4123 0.6309 0.6133 IR Inten -- 15.4393 1.0068 26.5603 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.01 -0.03 -0.06 -0.02 -0.01 0.00 -0.01 2 6 0.02 -0.02 0.03 -0.06 0.02 0.00 -0.04 0.00 0.01 3 6 0.02 0.02 0.03 0.06 0.02 0.00 0.04 0.00 -0.01 4 6 0.01 0.04 0.01 0.03 -0.06 0.02 0.01 0.00 0.01 5 6 0.04 0.00 0.02 0.07 0.04 0.08 -0.01 0.00 0.03 6 6 0.04 0.00 0.02 -0.07 0.04 -0.08 0.01 0.00 -0.03 7 1 -0.12 -0.02 -0.03 0.49 -0.14 0.29 -0.02 0.00 -0.02 8 1 0.05 -0.10 -0.20 -0.10 0.01 0.15 -0.07 -0.02 0.11 9 1 0.05 0.10 -0.20 0.10 0.01 -0.15 0.07 -0.02 -0.11 10 1 -0.12 0.02 -0.03 -0.49 -0.14 -0.29 0.02 0.00 0.02 11 1 -0.27 -0.08 -0.09 -0.28 -0.01 -0.07 -0.13 -0.05 0.00 12 1 -0.27 0.08 -0.09 0.28 -0.01 0.07 0.13 -0.05 0.00 13 1 -0.19 0.10 0.02 0.10 0.02 -0.04 0.06 -0.02 0.00 14 1 -0.19 -0.10 0.02 -0.10 0.02 0.04 -0.06 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 6 0.01 -0.02 0.00 0.02 -0.04 -0.01 -0.12 0.07 0.03 17 6 0.01 0.02 0.00 -0.02 -0.04 0.01 0.12 0.07 -0.03 18 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 19 1 -0.38 0.18 -0.34 0.00 -0.02 -0.04 0.40 -0.20 0.48 20 1 -0.38 -0.18 -0.33 0.00 -0.02 0.04 -0.40 -0.20 -0.48 21 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 22 8 0.00 0.01 0.00 -0.03 0.03 0.02 -0.01 -0.03 0.01 23 8 0.00 -0.01 0.00 0.03 0.03 -0.02 0.01 -0.03 -0.01 19 20 21 A A A Frequencies -- 837.5815 849.3970 866.8095 Red. masses -- 1.9913 1.6198 3.8489 Frc consts -- 0.8231 0.6885 1.7039 IR Inten -- 0.6356 1.7960 11.9660 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 2 6 -0.02 0.12 0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 3 6 -0.02 -0.12 0.13 0.11 0.08 -0.02 0.01 0.00 0.01 4 6 0.01 -0.07 -0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 5 6 0.02 -0.01 -0.06 -0.04 0.01 0.01 0.04 0.01 0.03 6 6 0.02 0.01 -0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 7 1 0.17 0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 8 1 -0.04 -0.18 -0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 9 1 -0.04 0.18 -0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 10 1 0.17 -0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 11 1 0.09 0.02 -0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 12 1 0.09 -0.02 -0.05 0.26 0.01 0.18 0.14 -0.01 0.05 13 1 -0.34 0.41 0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 14 1 -0.34 -0.41 0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 17 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 19 1 0.10 -0.06 0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 20 1 0.10 0.06 0.09 0.17 0.10 0.16 0.31 0.38 0.16 21 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.15 -0.13 -0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 22 23 24 A A A Frequencies -- 925.8726 961.4505 961.7213 Red. masses -- 2.1421 1.2952 1.7608 Frc consts -- 1.0819 0.7054 0.9595 IR Inten -- 0.6583 0.1786 0.7988 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 0.02 0.10 0.00 2 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 0.07 -0.04 -0.01 3 6 0.10 -0.04 -0.11 0.02 0.03 -0.01 -0.07 -0.04 0.01 4 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 -0.01 0.10 0.00 5 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 0.12 -0.04 -0.03 6 6 0.02 -0.04 -0.05 0.05 0.02 0.01 -0.13 -0.04 0.03 7 1 0.26 0.11 -0.08 0.40 -0.08 0.35 -0.06 0.11 -0.12 8 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.08 -0.07 -0.11 9 1 0.16 -0.21 -0.12 -0.03 0.15 -0.01 -0.08 -0.08 0.11 10 1 -0.26 0.11 0.08 0.40 0.09 0.36 0.03 0.11 0.10 11 1 0.10 -0.23 0.24 -0.33 -0.10 -0.15 -0.52 -0.12 -0.31 12 1 -0.10 -0.23 -0.24 -0.30 0.09 -0.13 0.54 -0.12 0.33 13 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 -0.09 -0.06 0.03 14 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 0.09 -0.06 -0.03 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 16 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 17 6 -0.02 -0.01 0.00 -0.01 0.03 -0.03 0.00 -0.01 0.02 18 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 0.03 0.00 -0.01 20 1 0.05 0.03 0.06 0.08 0.16 0.12 -0.04 -0.01 0.00 21 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 972.1233 1008.1311 1016.8828 Red. masses -- 3.5435 1.7771 5.8222 Frc consts -- 1.9730 1.0641 3.5471 IR Inten -- 62.0237 6.3566 2.3056 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.06 -0.08 0.02 -0.03 -0.02 -0.02 2 6 -0.03 0.02 0.01 -0.06 0.03 0.06 0.02 0.03 -0.01 3 6 0.03 0.02 -0.01 0.06 0.03 -0.06 0.02 -0.03 -0.01 4 6 0.00 -0.04 -0.01 -0.06 -0.08 -0.02 -0.03 0.02 -0.02 5 6 -0.02 0.02 0.02 0.00 0.06 0.10 0.01 0.04 0.03 6 6 0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 -0.04 0.03 7 1 -0.07 -0.03 0.00 -0.51 0.01 -0.25 0.12 -0.05 -0.04 8 1 -0.02 0.03 0.02 -0.05 0.05 0.05 -0.01 -0.04 0.02 9 1 0.02 0.03 -0.02 0.05 0.05 -0.05 -0.01 0.04 0.02 10 1 0.07 -0.03 0.00 0.51 0.01 0.25 0.12 0.05 -0.04 11 1 -0.01 0.02 0.02 -0.33 -0.04 -0.01 -0.08 0.05 -0.02 12 1 0.01 0.02 -0.02 0.33 -0.04 0.01 -0.08 -0.05 -0.02 13 1 0.02 0.03 0.00 -0.04 0.00 0.07 0.05 0.09 -0.05 14 1 -0.02 0.03 0.00 0.04 0.00 -0.07 0.05 -0.09 -0.05 15 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 -0.14 16 6 0.05 0.00 -0.08 0.02 -0.02 0.02 -0.21 0.04 0.18 17 6 -0.05 0.00 0.08 -0.02 -0.02 -0.02 -0.21 -0.04 0.18 18 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 -0.16 19 1 0.38 0.25 -0.15 -0.12 0.01 -0.07 -0.22 0.12 0.13 20 1 -0.38 0.25 0.15 0.12 0.01 0.07 -0.22 -0.12 0.13 21 1 0.00 0.23 0.00 0.00 -0.01 0.00 0.42 0.00 -0.20 22 8 -0.06 -0.17 -0.02 0.01 0.02 0.00 0.00 -0.18 -0.07 23 8 0.06 -0.17 0.02 -0.01 0.02 0.00 0.00 0.18 -0.07 28 29 30 A A A Frequencies -- 1024.9354 1051.8527 1072.3411 Red. masses -- 2.8541 2.0158 1.8905 Frc consts -- 1.7665 1.3141 1.2809 IR Inten -- 4.6120 5.3948 82.6514 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.14 0.04 -0.08 -0.04 -0.04 -0.04 0.01 -0.01 2 6 -0.03 -0.15 0.05 0.10 0.01 0.14 0.01 -0.01 -0.01 3 6 -0.03 0.15 0.05 -0.10 0.01 -0.14 0.01 0.01 -0.01 4 6 0.04 -0.14 0.04 0.08 -0.04 0.04 -0.04 -0.01 -0.01 5 6 0.01 -0.12 -0.13 -0.04 0.02 0.05 0.01 0.03 0.01 6 6 0.01 0.12 -0.13 0.04 0.02 -0.05 0.01 -0.03 0.01 7 1 -0.19 0.16 0.33 0.12 -0.07 0.08 0.13 -0.02 0.06 8 1 -0.04 -0.18 0.05 0.21 -0.05 -0.40 -0.05 -0.14 0.04 9 1 -0.04 0.18 0.05 -0.21 -0.05 0.40 -0.05 0.14 0.04 10 1 -0.19 -0.16 0.33 -0.12 -0.07 -0.08 0.13 0.02 0.06 11 1 0.17 -0.11 -0.07 -0.06 0.02 0.04 -0.03 0.10 -0.05 12 1 0.17 0.11 -0.07 0.06 0.02 -0.04 -0.03 -0.10 -0.05 13 1 -0.18 -0.30 0.14 -0.40 0.13 0.19 0.02 0.05 -0.04 14 1 -0.18 0.30 0.14 0.40 0.13 -0.19 0.02 -0.05 -0.04 15 6 0.03 0.00 -0.02 0.00 0.01 0.00 -0.14 0.00 0.01 16 6 -0.02 0.02 0.03 -0.03 0.01 0.01 -0.06 0.10 0.05 17 6 -0.02 -0.02 0.03 0.03 0.01 -0.01 -0.06 -0.10 0.05 18 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 19 1 -0.05 0.10 -0.04 -0.01 -0.01 0.03 0.27 0.52 -0.16 20 1 -0.05 -0.10 -0.04 0.01 -0.01 -0.03 0.27 -0.52 -0.16 21 1 0.03 0.00 -0.01 0.00 -0.04 0.00 -0.20 0.00 0.11 22 8 0.01 -0.02 -0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 23 8 0.01 0.02 -0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 31 32 33 A A A Frequencies -- 1080.1808 1111.3575 1163.9696 Red. masses -- 3.0190 1.7462 1.5058 Frc consts -- 2.0754 1.2708 1.2020 IR Inten -- 1.4093 4.7904 9.4525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 2 6 0.00 0.00 0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 3 6 0.00 0.00 -0.02 -0.03 0.11 0.04 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 5 6 -0.01 0.00 0.01 -0.01 0.10 0.04 0.00 0.00 0.00 6 6 0.01 0.00 -0.01 0.00 -0.10 0.04 0.00 0.00 0.00 7 1 -0.02 -0.01 0.02 0.19 -0.02 -0.24 -0.01 0.00 0.05 8 1 0.01 -0.03 -0.05 -0.08 -0.24 0.07 -0.01 -0.02 0.01 9 1 -0.01 -0.03 0.05 -0.08 0.24 0.07 -0.01 0.02 0.01 10 1 0.02 -0.01 -0.02 0.19 0.02 -0.24 -0.01 0.00 0.05 11 1 -0.02 -0.02 0.03 0.04 0.46 -0.16 0.00 0.03 -0.02 12 1 0.02 -0.02 -0.03 0.04 -0.46 -0.16 0.00 -0.03 -0.02 13 1 -0.03 0.03 0.01 -0.11 -0.18 0.08 0.02 0.04 -0.02 14 1 0.03 0.03 -0.01 -0.11 0.18 0.08 0.02 -0.04 -0.02 15 6 0.00 -0.14 0.00 0.01 0.00 0.00 0.04 0.00 0.18 16 6 0.13 0.00 -0.18 0.02 -0.01 -0.01 0.02 0.03 -0.01 17 6 -0.13 0.00 0.18 0.02 0.01 -0.01 0.02 -0.03 -0.01 18 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 0.01 19 1 0.60 -0.07 0.07 -0.05 -0.08 0.02 0.07 0.13 -0.07 20 1 -0.60 -0.07 -0.07 -0.05 0.08 0.02 0.07 -0.13 -0.07 21 1 0.00 0.28 0.00 0.03 0.00 -0.02 0.46 0.00 -0.42 22 8 0.12 0.05 -0.09 -0.01 0.00 0.00 -0.03 -0.02 -0.04 23 8 -0.12 0.05 0.09 -0.01 0.00 0.00 -0.03 0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6486 1191.3261 1198.8419 Red. masses -- 1.1792 1.1627 1.9771 Frc consts -- 0.9799 0.9723 1.6742 IR Inten -- 65.3441 0.0073 235.6019 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.02 -0.04 -0.06 -0.01 0.00 0.00 2 6 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.02 -0.02 -0.04 0.06 -0.01 0.00 0.00 5 6 0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 0.01 6 6 0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.01 7 1 -0.22 0.02 0.34 0.24 -0.05 -0.49 0.13 -0.01 -0.19 8 1 -0.03 -0.01 0.04 -0.04 -0.09 0.02 -0.04 -0.10 0.02 9 1 -0.03 0.01 0.04 0.04 -0.09 -0.02 -0.04 0.10 0.02 10 1 -0.22 -0.02 0.34 -0.24 -0.05 0.49 0.13 0.01 -0.19 11 1 0.06 0.37 -0.22 0.06 0.36 -0.21 -0.03 -0.21 0.13 12 1 0.06 -0.37 -0.22 -0.06 0.36 0.21 -0.03 0.21 0.13 13 1 0.14 0.28 -0.14 -0.02 -0.07 0.03 -0.05 -0.12 0.05 14 1 0.14 -0.28 -0.14 0.02 -0.07 -0.03 -0.05 0.12 0.05 15 6 0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 -0.06 16 6 0.03 0.01 -0.02 0.00 0.00 0.00 0.06 0.04 -0.06 17 6 0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 -0.06 18 1 0.12 0.00 -0.02 0.00 -0.01 0.00 0.17 0.00 -0.04 19 1 0.03 0.06 -0.07 0.03 0.00 0.01 0.37 0.35 -0.20 20 1 0.03 -0.06 -0.07 -0.03 0.00 -0.01 0.37 -0.35 -0.20 21 1 -0.03 0.00 0.05 0.00 0.01 0.00 0.02 0.00 0.05 22 8 -0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 0.08 23 8 -0.04 0.00 0.03 0.00 0.00 0.00 -0.11 0.03 0.08 37 38 39 A A A Frequencies -- 1212.5752 1233.9261 1290.5882 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3211 4.8119 3.6976 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 -0.02 0.00 -0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.04 -0.01 -0.03 3 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 0.00 0.03 4 6 0.00 0.00 0.00 -0.04 0.01 -0.03 0.02 0.00 0.01 5 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 7 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 -0.01 -0.01 8 1 0.00 0.00 0.00 0.25 0.43 -0.28 0.16 0.48 -0.15 9 1 0.00 0.00 0.00 0.25 -0.43 -0.28 -0.16 0.48 0.15 10 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 -0.01 0.01 11 1 0.00 0.01 0.00 0.02 0.17 -0.09 -0.01 0.02 -0.01 12 1 0.00 0.01 0.00 0.02 -0.17 -0.09 0.01 0.02 0.01 13 1 0.00 0.00 0.00 -0.15 -0.22 0.15 -0.09 -0.42 0.14 14 1 0.00 0.00 0.00 -0.15 0.22 0.15 0.09 -0.42 -0.14 15 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 0.01 -0.01 17 6 -0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 0.01 0.01 18 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 0.01 0.00 19 1 -0.03 -0.08 0.02 0.11 0.06 -0.01 -0.03 -0.06 0.04 20 1 0.03 -0.08 -0.02 0.11 -0.06 -0.01 0.03 -0.06 -0.04 21 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 0.05 0.00 22 8 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 23 8 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0034 1324.0105 1370.2868 Red. masses -- 1.2559 1.9311 1.3238 Frc consts -- 1.2602 1.9945 1.4646 IR Inten -- 0.5256 9.8524 0.9089 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.02 0.08 0.01 -0.01 -0.03 2 6 0.00 0.00 0.01 0.06 0.13 -0.05 0.05 0.08 -0.05 3 6 0.00 0.00 -0.01 0.06 -0.13 -0.05 -0.05 0.08 0.05 4 6 0.00 0.00 0.00 -0.06 0.02 0.08 -0.01 -0.01 0.03 5 6 0.00 0.00 0.00 0.02 0.05 -0.06 -0.01 -0.03 0.02 6 6 0.00 0.00 0.00 0.02 -0.05 -0.06 0.01 -0.03 -0.02 7 1 0.00 0.00 0.01 -0.06 -0.02 0.03 -0.16 -0.01 0.28 8 1 -0.02 -0.07 0.03 -0.13 -0.27 0.13 -0.13 -0.29 0.13 9 1 0.02 -0.06 -0.03 -0.13 0.27 0.14 0.13 -0.29 -0.13 10 1 0.00 0.00 -0.01 -0.06 0.02 0.03 0.16 -0.01 -0.28 11 1 0.00 0.01 -0.01 0.04 0.14 -0.12 0.03 0.23 -0.13 12 1 0.00 0.01 0.01 0.04 -0.14 -0.12 -0.03 0.23 0.13 13 1 0.00 0.07 -0.02 -0.23 -0.42 0.23 -0.18 -0.35 0.17 14 1 -0.01 0.07 0.02 -0.23 0.42 0.23 0.18 -0.35 -0.17 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 0.06 -0.05 0.02 0.03 0.00 0.00 0.00 0.00 17 6 -0.06 0.06 0.05 0.02 -0.03 0.00 0.00 0.00 0.00 18 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.36 -0.46 0.22 -0.14 -0.07 0.02 0.01 0.00 0.00 20 1 0.36 -0.46 -0.22 -0.14 0.07 0.02 -0.01 0.00 0.00 21 1 0.00 0.40 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 -0.02 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1377 1459.6281 1461.2782 Red. masses -- 1.5824 1.3463 2.8440 Frc consts -- 1.8407 1.6900 3.5780 IR Inten -- 2.7876 5.4399 58.7467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 0.06 0.05 2 6 0.06 0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 3 6 -0.06 0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 4 6 0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 5 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 0.09 -0.05 6 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 7 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 8 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 9 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 10 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 11 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 12 1 0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 0.12 0.08 13 1 -0.11 -0.23 0.08 0.01 0.00 0.00 0.02 0.20 -0.10 14 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 16 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 17 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 18 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 19 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.17 20 1 0.00 0.00 0.00 -0.11 0.15 0.05 -0.41 0.16 0.17 21 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 22 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 23 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 46 47 48 A A A Frequencies -- 1483.5581 1518.1618 1539.0086 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3949 1.4916 1.6963 IR Inten -- 9.6905 0.8049 9.8885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 -0.01 -0.02 2 6 0.01 -0.03 -0.01 -0.03 0.04 0.03 -0.04 0.04 0.04 3 6 0.01 0.03 -0.01 0.03 0.04 -0.03 -0.04 -0.04 0.04 4 6 -0.06 0.00 0.13 0.00 -0.01 0.01 0.01 0.01 -0.02 5 6 0.02 -0.12 -0.04 0.01 0.01 -0.02 0.00 -0.04 0.02 6 6 0.02 0.12 -0.04 -0.01 0.01 0.02 0.00 0.04 0.02 7 1 0.22 -0.01 -0.48 -0.01 -0.01 0.02 -0.02 -0.01 0.01 8 1 0.06 0.07 -0.08 0.01 -0.24 -0.43 0.00 -0.25 -0.42 9 1 0.06 -0.07 -0.08 -0.01 -0.24 0.43 0.00 0.25 -0.42 10 1 0.22 0.01 -0.48 0.01 -0.01 -0.02 -0.02 0.01 0.01 11 1 0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 0.03 -0.02 12 1 0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 -0.03 -0.02 13 1 0.11 0.10 -0.09 0.45 -0.21 0.01 0.44 -0.23 0.02 14 1 0.11 -0.10 -0.09 -0.45 -0.21 -0.01 0.44 0.23 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 17 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 19 1 0.04 0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 0.05 20 1 0.04 -0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 0.05 21 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1568.9732 1573.4608 1613.1655 Red. masses -- 2.6919 1.2351 3.8029 Frc consts -- 3.9042 1.8017 5.8307 IR Inten -- 18.6570 1.1910 1.7837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.09 0.01 -0.02 -0.02 -0.08 0.09 0.21 2 6 -0.02 -0.02 0.01 0.00 0.01 0.00 0.02 -0.01 -0.03 3 6 -0.02 0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.03 4 6 -0.03 -0.08 0.09 0.01 0.02 -0.02 0.08 0.09 -0.21 5 6 0.02 0.19 -0.09 0.00 -0.05 0.02 -0.07 -0.12 0.21 6 6 0.02 -0.19 -0.09 0.00 0.05 0.02 0.07 -0.12 -0.22 7 1 0.03 0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 -0.24 8 1 0.06 -0.04 -0.26 -0.01 0.00 0.06 0.03 -0.05 -0.13 9 1 0.06 0.04 -0.26 -0.01 0.00 0.06 -0.03 -0.05 0.13 10 1 0.03 -0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 0.24 11 1 -0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 12 1 -0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 13 1 0.31 -0.01 -0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 14 1 0.31 0.01 -0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 15 6 -0.06 0.00 0.03 -0.08 0.00 0.03 0.00 0.00 0.00 16 6 0.00 -0.13 0.01 0.01 0.05 -0.01 0.01 0.00 0.00 17 6 0.00 0.13 0.01 0.01 -0.05 -0.01 -0.01 0.00 0.00 18 1 0.38 0.00 0.12 0.66 0.00 0.19 0.00 0.00 0.00 19 1 0.08 0.05 -0.13 -0.04 -0.02 0.04 -0.02 0.01 -0.02 20 1 0.08 -0.05 -0.13 -0.04 0.02 0.04 0.02 0.01 0.02 21 1 0.23 0.00 -0.36 0.38 0.00 -0.57 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.6696 3016.5043 3032.3296 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5606 5.6902 5.7452 IR Inten -- 203.7027 36.2170 76.4458 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 -0.04 0.03 0.02 -0.03 0.03 0.02 3 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 8 1 0.01 0.00 0.00 0.53 -0.18 0.15 0.48 -0.16 0.14 9 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 0.50 0.17 0.15 10 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 -0.10 -0.16 -0.43 14 1 0.00 0.00 -0.01 0.09 -0.13 0.36 -0.10 0.15 -0.41 15 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4192 3058.2846 3111.5334 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9809 6.0807 6.2506 IR Inten -- 3.7613 54.7721 40.9784 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 -0.04 -0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 3 6 0.04 -0.01 0.05 -0.04 0.00 -0.05 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.37 -0.13 0.09 0.42 -0.15 0.10 0.00 0.00 0.00 9 1 -0.35 -0.13 -0.08 0.42 0.15 0.10 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.11 0.20 0.53 0.10 0.19 0.49 0.00 0.00 0.00 14 1 -0.11 0.21 -0.55 0.10 -0.19 0.49 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.96 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3603 3163.3391 3182.8034 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9873 2.4085 29.6994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.03 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 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 5 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.02 -0.02 -0.04 6 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.02 -0.02 0.04 7 1 0.08 0.62 0.03 0.09 0.67 0.03 0.04 0.31 0.02 8 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 9 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 -0.09 0.62 -0.03 0.09 -0.66 0.03 -0.04 0.31 -0.02 11 1 0.13 -0.16 -0.24 -0.08 0.10 0.16 -0.26 0.31 0.49 12 1 -0.13 -0.16 0.24 -0.08 -0.11 0.16 0.26 0.31 -0.49 13 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 14 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6328 3240.2687 3259.6523 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7381 6.9029 IR Inten -- 25.2830 0.3583 8.2236 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 11 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 -0.21 0.43 0.51 -0.21 0.44 0.51 20 1 0.00 0.00 0.00 0.21 0.43 -0.52 -0.20 -0.44 0.51 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.900361806.692371946.18273 X 0.99964 0.00000 -0.02683 Y 0.00000 1.00000 -0.00002 Z 0.02683 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04794 0.04450 Rotational constants (GHZ): 1.95339 0.99892 0.92732 1 imaginary frequencies ignored. Zero-point vibrational energy 507885.6 (Joules/Mol) 121.38756 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.77 159.95 189.73 233.98 241.13 (Kelvin) 334.59 380.64 562.75 758.98 790.29 838.21 859.49 1008.56 1071.34 1123.97 1176.29 1177.44 1205.09 1222.09 1247.14 1332.12 1383.31 1383.70 1398.67 1450.47 1463.07 1474.65 1513.38 1542.86 1554.14 1598.99 1674.69 1708.76 1714.05 1724.86 1744.62 1775.34 1856.87 1877.61 1904.95 1971.53 2021.68 2100.08 2102.45 2134.51 2184.29 2214.29 2257.40 2263.86 2320.98 4268.37 4340.07 4362.84 4364.41 4400.18 4476.80 4547.05 4551.33 4579.34 4602.11 4662.02 4689.91 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.633 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.101 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.248 Vibration 3 0.612 1.921 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.632 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133099D-72 -72.875825 -167.802788 Total V=0 0.126407D+17 16.101771 37.075698 Vib (Bot) 0.279836D-86 -86.553097 -199.295871 Vib (Bot) 1 0.313280D+01 0.495933 1.141927 Vib (Bot) 2 0.184184D+01 0.265252 0.610766 Vib (Bot) 3 0.154524D+01 0.188997 0.435182 Vib (Bot) 4 0.124214D+01 0.094169 0.216833 Vib (Bot) 5 0.120340D+01 0.080412 0.185155 Vib (Bot) 6 0.846003D+00 -0.072628 -0.167233 Vib (Bot) 7 0.732517D+00 -0.135182 -0.311269 Vib (Bot) 8 0.458637D+00 -0.338531 -0.779497 Vib (Bot) 9 0.303871D+00 -0.517311 -1.191153 Vib (Bot) 10 0.285905D+00 -0.543779 -1.252097 Vib (Bot) 11 0.260883D+00 -0.583553 -1.343681 Vib (Bot) 12 0.250634D+00 -0.600959 -1.383760 Vib (V=0) 0.265766D+03 2.424499 5.582614 Vib (V=0) 1 0.367245D+01 0.564956 1.300859 Vib (V=0) 2 0.240850D+01 0.381747 0.879005 Vib (V=0) 3 0.212412D+01 0.327180 0.753360 Vib (V=0) 4 0.183899D+01 0.264580 0.609218 Vib (V=0) 5 0.180314D+01 0.256030 0.589531 Vib (V=0) 6 0.148271D+01 0.171056 0.393872 Vib (V=0) 7 0.138689D+01 0.142043 0.327067 Vib (V=0) 8 0.117849D+01 0.071326 0.164233 Vib (V=0) 9 0.108510D+01 0.035468 0.081668 Vib (V=0) 10 0.107597D+01 0.031800 0.073223 Vib (V=0) 11 0.106397D+01 0.026929 0.062006 Vib (V=0) 12 0.105930D+01 0.025019 0.057609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645198D+06 5.809693 13.377312 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000416 -0.000000339 0.000008448 2 6 -0.000002840 0.000003720 -0.000002230 3 6 0.000000490 -0.000005634 -0.000003389 4 6 0.000009632 0.000009996 0.000007169 5 6 -0.000009211 -0.000001309 0.000001066 6 6 -0.000001206 -0.000003707 -0.000009354 7 1 0.000003684 -0.000000605 0.000003768 8 1 -0.000000632 -0.000001013 -0.000000732 9 1 -0.000001015 0.000000453 -0.000003518 10 1 0.000003247 0.000000965 0.000002572 11 1 -0.000000944 -0.000000979 -0.000001182 12 1 -0.000002641 0.000001036 -0.000001357 13 1 -0.000000997 0.000002271 -0.000001400 14 1 -0.000002877 -0.000001254 -0.000001537 15 6 0.000008195 0.000011565 0.000002026 16 6 -0.000020741 -0.000000241 0.000001798 17 6 -0.000006668 -0.000001968 -0.000009367 18 1 0.000001330 -0.000002610 0.000004486 19 1 -0.000006208 0.000002930 -0.000003698 20 1 0.000002239 -0.000002196 0.000000013 21 1 0.000002392 0.000003433 0.000002125 22 8 -0.000002299 -0.000003489 0.000001688 23 8 0.000027486 -0.000011025 0.000002606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027486 RMS 0.000005985 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019758 RMS 0.000003965 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 --- -0.03047 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02536 0.02911 0.02988 Eigenvalues --- 0.03513 0.04053 0.04216 0.04449 0.04632 Eigenvalues --- 0.04969 0.05211 0.05369 0.05405 0.07162 Eigenvalues --- 0.07386 0.08132 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11630 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18200 0.19475 Eigenvalues --- 0.24538 0.25587 0.26775 0.27962 0.28372 Eigenvalues --- 0.31353 0.31973 0.32373 0.32975 0.33210 Eigenvalues --- 0.33249 0.33664 0.34740 0.35392 0.35398 Eigenvalues --- 0.35803 0.35975 0.37097 0.37101 0.40582 Eigenvalues --- 0.42545 0.43452 0.44317 Eigenvectors required to have negative eigenvalues: R13 R4 D75 D73 D82 1 -0.56957 -0.56933 0.17308 -0.17306 -0.15258 D79 D43 D10 D34 D1 1 0.15250 -0.12041 0.12036 0.11463 -0.11461 Angle between quadratic step and forces= 71.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033121 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86222 0.00000 0.00000 0.00001 0.00001 2.86224 R2 2.61303 -0.00001 0.00000 0.00003 0.00003 2.61306 R3 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R4 4.34918 0.00000 0.00000 -0.00086 -0.00086 4.34832 R5 2.94358 0.00000 0.00000 -0.00003 -0.00003 2.94355 R6 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R7 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R8 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R9 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R10 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R11 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R12 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R13 4.34788 0.00000 0.00000 0.00044 0.00044 4.34833 R14 2.66725 0.00000 0.00000 -0.00003 -0.00003 2.66722 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R18 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R19 2.68441 -0.00001 0.00000 -0.00001 -0.00001 2.68440 R20 2.68438 0.00001 0.00000 0.00002 0.00002 2.68440 R21 2.61421 0.00000 0.00000 0.00003 0.00003 2.61425 R22 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R23 2.63213 -0.00002 0.00000 -0.00001 -0.00001 2.63212 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63217 -0.00001 0.00000 -0.00005 -0.00005 2.63212 A1 2.10612 0.00000 0.00000 -0.00005 -0.00005 2.10607 A2 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02368 A3 1.64368 0.00000 0.00000 0.00025 0.00025 1.64394 A4 2.07700 0.00000 0.00000 -0.00005 -0.00005 2.07695 A5 1.69849 -0.00001 0.00000 0.00000 0.00000 1.69849 A6 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A7 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A8 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A9 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A10 1.90560 0.00000 0.00000 0.00002 0.00002 1.90562 A11 1.93670 0.00000 0.00000 -0.00003 -0.00003 1.93667 A12 1.83822 0.00000 0.00000 0.00003 0.00003 1.83825 A13 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A14 1.90560 0.00000 0.00000 0.00002 0.00002 1.90562 A15 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A16 1.88591 0.00000 0.00000 0.00006 0.00006 1.88597 A17 1.92278 0.00000 0.00000 -0.00005 -0.00005 1.92274 A18 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83825 A19 2.10597 0.00000 0.00000 0.00010 0.00010 2.10607 A20 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A21 1.64405 0.00000 0.00000 -0.00011 -0.00011 1.64394 A22 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A23 1.69877 -0.00001 0.00000 -0.00028 -0.00028 1.69849 A24 1.73607 0.00000 0.00000 0.00019 0.00019 1.73626 A25 2.06890 0.00000 0.00000 0.00003 0.00003 2.06893 A26 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A27 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A28 2.06896 0.00000 0.00000 -0.00003 -0.00003 2.06893 A29 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A30 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A31 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 A32 1.91219 0.00000 0.00000 0.00002 0.00002 1.91220 A33 1.91223 0.00000 0.00000 -0.00003 -0.00003 1.91220 A34 1.91799 0.00000 0.00000 -0.00004 -0.00004 1.91795 A35 1.91793 0.00000 0.00000 0.00002 0.00002 1.91795 A36 1.87258 0.00001 0.00000 0.00003 0.00003 1.87260 A37 1.86825 0.00000 0.00000 0.00013 0.00013 1.86838 A38 1.54561 0.00001 0.00000 0.00044 0.00044 1.54605 A39 1.78513 -0.00002 0.00000 -0.00030 -0.00030 1.78483 A40 2.22105 0.00000 0.00000 -0.00016 -0.00016 2.22089 A41 1.90156 0.00001 0.00000 0.00000 0.00000 1.90156 A42 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A43 1.86849 0.00000 0.00000 -0.00011 -0.00011 1.86838 A44 1.54598 0.00000 0.00000 0.00007 0.00007 1.54605 A45 1.78497 -0.00001 0.00000 -0.00014 -0.00014 1.78483 A46 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A47 1.90154 0.00000 0.00000 0.00002 0.00002 1.90156 A48 2.03259 0.00000 0.00000 0.00005 0.00005 2.03264 A49 1.84719 -0.00001 0.00000 0.00002 0.00002 1.84721 A50 1.84719 -0.00001 0.00000 0.00002 0.00002 1.84721 D1 -0.55008 0.00000 0.00000 -0.00039 -0.00039 -0.55047 D2 1.55847 0.00000 0.00000 -0.00038 -0.00038 1.55809 D3 -2.72507 0.00000 0.00000 -0.00036 -0.00036 -2.72542 D4 3.00543 0.00000 0.00000 -0.00009 -0.00009 3.00534 D5 -1.16920 0.00000 0.00000 -0.00007 -0.00007 -1.16928 D6 0.83045 0.00000 0.00000 -0.00005 -0.00005 0.83039 D7 1.21367 0.00000 0.00000 -0.00024 -0.00024 1.21343 D8 -2.96097 0.00000 0.00000 -0.00023 -0.00023 -2.96120 D9 -0.96132 0.00000 0.00000 -0.00021 -0.00021 -0.96152 D10 0.58084 0.00000 0.00000 0.00012 0.00012 0.58096 D11 -2.81020 0.00000 0.00000 0.00002 0.00002 -2.81018 D12 -2.98705 0.00000 0.00000 -0.00019 -0.00019 -2.98724 D13 -0.09492 0.00000 0.00000 -0.00028 -0.00028 -0.09520 D14 -1.15217 0.00000 0.00000 -0.00017 -0.00017 -1.15234 D15 1.73997 0.00000 0.00000 -0.00027 -0.00027 1.73970 D16 -1.12702 0.00000 0.00000 -0.00004 -0.00004 -1.12706 D17 1.11977 0.00000 0.00000 -0.00002 -0.00002 1.11975 D18 -3.12506 0.00000 0.00000 0.00004 0.00004 -3.12502 D19 0.99655 0.00000 0.00000 -0.00004 -0.00004 0.99651 D20 -3.03984 0.00000 0.00000 -0.00002 -0.00002 -3.03986 D21 -1.00149 0.00000 0.00000 0.00005 0.00005 -1.00145 D22 3.11074 0.00000 0.00000 -0.00008 -0.00008 3.11066 D23 -0.92565 0.00000 0.00000 -0.00007 -0.00007 -0.92572 D24 1.11270 0.00000 0.00000 0.00000 0.00000 1.11270 D25 -0.00055 0.00000 0.00000 0.00055 0.00055 0.00000 D26 2.09668 0.00000 0.00000 0.00063 0.00063 2.09731 D27 -2.16794 0.00000 0.00000 0.00062 0.00062 -2.16732 D28 -2.09788 0.00000 0.00000 0.00056 0.00056 -2.09732 D29 -0.00065 0.00000 0.00000 0.00064 0.00064 0.00000 D30 2.01792 0.00000 0.00000 0.00063 0.00063 2.01855 D31 2.16678 0.00000 0.00000 0.00053 0.00053 2.16731 D32 -2.01917 0.00000 0.00000 0.00062 0.00062 -2.01855 D33 -0.00060 0.00000 0.00000 0.00060 0.00060 0.00000 D34 0.55100 -0.00001 0.00000 -0.00052 -0.00052 0.55048 D35 -3.00503 0.00000 0.00000 -0.00030 -0.00030 -3.00534 D36 -1.21327 0.00000 0.00000 -0.00015 -0.00015 -1.21342 D37 -1.55750 0.00000 0.00000 -0.00059 -0.00059 -1.55809 D38 1.16965 0.00000 0.00000 -0.00037 -0.00037 1.16928 D39 2.96141 0.00000 0.00000 -0.00021 -0.00021 2.96120 D40 2.72600 -0.00001 0.00000 -0.00057 -0.00057 2.72543 D41 -0.83004 0.00000 0.00000 -0.00035 -0.00035 -0.83039 D42 0.96172 0.00000 0.00000 -0.00019 -0.00019 0.96153 D43 -0.58122 0.00000 0.00000 0.00026 0.00026 -0.58096 D44 2.80999 0.00000 0.00000 0.00020 0.00020 2.81018 D45 2.98722 0.00000 0.00000 0.00003 0.00003 2.98724 D46 0.09523 0.00000 0.00000 -0.00003 -0.00003 0.09520 D47 1.15237 0.00000 0.00000 -0.00002 -0.00002 1.15234 D48 -1.73961 0.00000 0.00000 -0.00008 -0.00008 -1.73970 D49 1.12717 0.00000 0.00000 -0.00011 -0.00011 1.12706 D50 -1.11962 0.00000 0.00000 -0.00013 -0.00013 -1.11975 D51 3.12521 0.00000 0.00000 -0.00019 -0.00019 3.12502 D52 -0.99636 0.00000 0.00000 -0.00015 -0.00015 -0.99651 D53 3.04004 0.00000 0.00000 -0.00017 -0.00017 3.03987 D54 1.00168 0.00000 0.00000 -0.00023 -0.00023 1.00145 D55 -3.11055 0.00000 0.00000 -0.00010 -0.00010 -3.11065 D56 0.92585 0.00000 0.00000 -0.00013 -0.00013 0.92572 D57 -1.11251 0.00000 0.00000 -0.00019 -0.00019 -1.11270 D58 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D59 -2.89302 0.00000 0.00000 0.00004 0.00004 -2.89298 D60 2.89298 0.00000 0.00000 0.00000 0.00000 2.89298 D61 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D62 2.37626 0.00000 0.00000 -0.00022 -0.00022 2.37604 D63 -1.78301 0.00000 0.00000 -0.00023 -0.00023 -1.78324 D64 0.30165 0.00000 0.00000 -0.00021 -0.00021 0.30144 D65 -2.37626 0.00000 0.00000 0.00022 0.00022 -2.37604 D66 1.78303 0.00000 0.00000 0.00022 0.00022 1.78324 D67 -0.30168 0.00000 0.00000 0.00024 0.00024 -0.30144 D68 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D69 1.77271 0.00001 0.00000 0.00014 0.00014 1.77285 D70 -1.91827 0.00001 0.00000 0.00033 0.00033 -1.91794 D71 -1.77235 -0.00001 0.00000 -0.00050 -0.00050 -1.77285 D72 0.00049 0.00000 0.00000 -0.00049 -0.00049 0.00000 D73 2.59269 0.00000 0.00000 -0.00030 -0.00030 2.59239 D74 1.91809 -0.00001 0.00000 -0.00016 -0.00016 1.91794 D75 -2.59225 -0.00001 0.00000 -0.00015 -0.00015 -2.59240 D76 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D77 2.16082 0.00000 0.00000 -0.00017 -0.00017 2.16066 D78 0.18735 0.00000 0.00000 -0.00018 -0.00018 0.18717 D79 -2.47192 0.00000 0.00000 0.00018 0.00018 -2.47174 D80 -2.16094 0.00001 0.00000 0.00029 0.00029 -2.16065 D81 -0.18727 0.00000 0.00000 0.00010 0.00010 -0.18717 D82 2.47148 0.00000 0.00000 0.00026 0.00026 2.47174 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001541 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-2.350777D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,16) 2.3015 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5577 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0987 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0983 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0987 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3828 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0889 -DE/DX = 0.0 ! ! R13 R(4,17) 2.3008 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4114 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0871 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0871 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6716 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.9495 -DE/DX = 0.0 ! ! A3 A(2,1,16) 94.1761 -DE/DX = 0.0 ! ! A4 A(6,1,7) 119.0034 -DE/DX = 0.0 ! ! A5 A(6,1,16) 97.3162 -DE/DX = 0.0 ! ! A6 A(7,1,16) 99.4792 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.825 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.0595 -DE/DX = 0.0 ! ! A9 A(1,2,13) 110.1646 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.1829 -DE/DX = 0.0 ! ! A11 A(3,2,13) 110.9647 -DE/DX = 0.0 ! ! A12 A(8,2,13) 105.3222 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.8254 -DE/DX = 0.0 ! ! A14 A(2,3,9) 109.183 -DE/DX = 0.0 ! ! A15 A(2,3,14) 110.9633 -DE/DX = 0.0 ! ! A16 A(4,3,9) 108.0549 -DE/DX = 0.0 ! ! A17 A(4,3,14) 110.1675 -DE/DX = 0.0 ! ! A18 A(9,3,14) 105.3249 -DE/DX = 0.0 ! ! A19 A(3,4,5) 120.6629 -DE/DX = 0.0 ! ! A20 A(3,4,10) 115.9487 -DE/DX = 0.0 ! ! A21 A(3,4,17) 94.197 -DE/DX = 0.0 ! ! A22 A(5,4,10) 119.0013 -DE/DX = 0.0 ! ! A23 A(5,4,17) 97.3322 -DE/DX = 0.0 ! ! A24 A(10,4,17) 99.4697 -DE/DX = 0.0 ! ! A25 A(4,5,6) 118.5392 -DE/DX = 0.0 ! ! A26 A(4,5,11) 120.1323 -DE/DX = 0.0 ! ! A27 A(6,5,11) 119.7619 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.5428 -DE/DX = 0.0 ! ! A29 A(1,6,12) 120.1304 -DE/DX = 0.0 ! ! A30 A(5,6,12) 119.7622 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5834 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5602 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5627 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.8928 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.8891 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2907 -DE/DX = 0.0 ! ! A37 A(1,16,17) 107.0427 -DE/DX = 0.0 ! ! A38 A(1,16,19) 88.5569 -DE/DX = 0.0 ! ! A39 A(1,16,23) 102.2805 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2569 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9514 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.4623 -DE/DX = 0.0 ! ! A43 A(4,17,16) 107.0568 -DE/DX = 0.0 ! ! A44 A(4,17,20) 88.5781 -DE/DX = 0.0 ! ! A45 A(4,17,22) 102.2712 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2463 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9501 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.4588 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8361 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8364 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -31.5174 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 89.2936 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -156.1348 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 172.1985 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -66.9904 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 47.5811 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 69.5379 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) -169.651 -DE/DX = 0.0 ! ! D9 D(16,1,2,13) -55.0795 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 33.2799 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -161.0129 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -171.1456 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -5.4384 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) -66.0145 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) 99.6927 -DE/DX = 0.0 ! ! D16 D(2,1,16,17) -64.5734 -DE/DX = 0.0 ! ! D17 D(2,1,16,19) 64.1583 -DE/DX = 0.0 ! ! D18 D(2,1,16,23) -179.0527 -DE/DX = 0.0 ! ! D19 D(6,1,16,17) 57.098 -DE/DX = 0.0 ! ! D20 D(6,1,16,19) -174.1703 -DE/DX = 0.0 ! ! D21 D(6,1,16,23) -57.3813 -DE/DX = 0.0 ! ! D22 D(7,1,16,17) 178.2324 -DE/DX = 0.0 ! ! D23 D(7,1,16,19) -53.0359 -DE/DX = 0.0 ! ! D24 D(7,1,16,23) 63.753 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.0317 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) 120.131 -DE/DX = 0.0 ! ! D27 D(1,2,3,14) -124.2136 -DE/DX = 0.0 ! ! D28 D(8,2,3,4) -120.1998 -DE/DX = 0.0 ! ! D29 D(8,2,3,9) -0.0372 -DE/DX = 0.0 ! ! D30 D(8,2,3,14) 115.6183 -DE/DX = 0.0 ! ! D31 D(13,2,3,4) 124.1473 -DE/DX = 0.0 ! ! D32 D(13,2,3,9) -115.69 -DE/DX = 0.0 ! ! D33 D(13,2,3,14) -0.0346 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 31.5701 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) -172.1758 -DE/DX = 0.0 ! ! D36 D(2,3,4,17) -69.5153 -DE/DX = 0.0 ! ! D37 D(9,3,4,5) -89.2381 -DE/DX = 0.0 ! ! D38 D(9,3,4,10) 67.016 -DE/DX = 0.0 ! ! D39 D(9,3,4,17) 169.6764 -DE/DX = 0.0 ! ! D40 D(14,3,4,5) 156.1881 -DE/DX = 0.0 ! ! D41 D(14,3,4,10) -47.5578 -DE/DX = 0.0 ! ! D42 D(14,3,4,17) 55.1027 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -33.3013 -DE/DX = 0.0 ! ! D44 D(3,4,5,11) 161.0003 -DE/DX = 0.0 ! ! D45 D(10,4,5,6) 171.1548 -DE/DX = 0.0 ! ! D46 D(10,4,5,11) 5.4565 -DE/DX = 0.0 ! ! D47 D(17,4,5,6) 66.0259 -DE/DX = 0.0 ! ! D48 D(17,4,5,11) -99.6725 -DE/DX = 0.0 ! ! D49 D(3,4,17,16) 64.582 -DE/DX = 0.0 ! ! D50 D(3,4,17,20) -64.1494 -DE/DX = 0.0 ! ! D51 D(3,4,17,22) 179.0612 -DE/DX = 0.0 ! ! D52 D(5,4,17,16) -57.0874 -DE/DX = 0.0 ! ! D53 D(5,4,17,20) 174.1813 -DE/DX = 0.0 ! ! D54 D(5,4,17,22) 57.3919 -DE/DX = 0.0 ! ! D55 D(10,4,17,16) -178.2215 -DE/DX = 0.0 ! ! D56 D(10,4,17,20) 53.0472 -DE/DX = 0.0 ! ! D57 D(10,4,17,22) -63.7422 -DE/DX = 0.0 ! ! D58 D(4,5,6,1) 0.0032 -DE/DX = 0.0 ! ! D59 D(4,5,6,12) -165.758 -DE/DX = 0.0 ! ! D60 D(11,5,6,1) 165.7558 -DE/DX = 0.0 ! ! D61 D(11,5,6,12) -0.0054 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 136.1494 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -102.1592 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 17.2834 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -136.1495 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 102.16 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -17.2851 -DE/DX = 0.0 ! ! D68 D(1,16,17,4) -0.0073 -DE/DX = 0.0 ! ! D69 D(1,16,17,20) 101.5689 -DE/DX = 0.0 ! ! D70 D(1,16,17,22) -109.9088 -DE/DX = 0.0 ! ! D71 D(19,16,17,4) -101.5482 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.028 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 148.5503 -DE/DX = 0.0 ! ! D74 D(23,16,17,4) 109.8987 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -148.525 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0027 -DE/DX = 0.0 ! ! D77 D(1,16,23,15) 123.8061 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 10.7342 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -141.6305 -DE/DX = 0.0 ! ! D80 D(4,17,22,15) -123.8127 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -10.7298 -DE/DX = 0.0 ! ! 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YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 0 hours 10 minutes 1.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 22:37:27 2018.