Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10624. 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 31-Oct-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jr814\Desktop\3rd year computational lab\Exercise2\eXo _opt+freq_as_TS_unfreeze_endo_JiajunREN.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfprint integr al=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.1066 -0.68394 -0.97442 C 1.15773 -1.45578 -0.24772 C 2.25514 -0.65378 0.39092 C 2.2471 0.67953 0.3889 C 1.13984 1.46639 -0.25234 C 0.10147 0.68001 -0.97895 H -0.47465 -1.26643 -1.69415 H 3.04914 -1.24793 0.85013 H 3.03395 1.2846 0.84624 H -0.49148 1.25369 -1.6957 O 1.15502 -2.66657 -0.18585 O 1.12167 2.67719 -0.19119 C -1.05799 -0.00533 1.38494 H -1.62002 -0.01553 2.34644 H 0.00085 0.00446 1.67126 C -1.50831 -1.17166 0.52304 H -1.227 -2.18908 0.73934 C -2.52303 -0.73573 -0.29968 H -3.15647 -1.33964 -0.92495 C -1.53113 1.15896 0.53366 H -1.26083 2.17871 0.75183 C -2.53551 0.71185 -0.29459 H -3.17838 1.30911 -0.91662 Add virtual bond connecting atoms C16 and C1 Dist= 4.26D+00. Add virtual bond connecting atoms C20 and C6 Dist= 4.30D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.364 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0932 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.2557 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5018 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.2124 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3333 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0929 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5021 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0929 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4915 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.2125 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0929 calculate D2E/DX2 analytically ! ! R14 R(6,20) 2.2766 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.1138 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.0969 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.5186 calculate D2E/DX2 analytically ! ! R18 R(13,20) 1.5179 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0775 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.3772 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0756 calculate D2E/DX2 analytically ! ! R22 R(18,22) 1.4476 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0773 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.3765 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0756 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.4174 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 114.7933 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 93.9646 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 121.9127 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 102.4582 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 86.6296 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.4494 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 122.6564 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 120.8819 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.9363 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 114.7883 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 123.2755 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.9317 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 123.2755 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 114.7929 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 116.4213 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 120.8387 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 122.7278 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 121.5336 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 121.947 calculate D2E/DX2 analytically ! ! A21 A(1,6,20) 102.1734 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 114.8629 calculate D2E/DX2 analytically ! ! A23 A(5,6,20) 93.7069 calculate D2E/DX2 analytically ! ! A24 A(10,6,20) 86.3441 calculate D2E/DX2 analytically ! ! A25 A(14,13,15) 105.18 calculate D2E/DX2 analytically ! ! A26 A(14,13,16) 109.4698 calculate D2E/DX2 analytically ! ! A27 A(14,13,20) 109.505 calculate D2E/DX2 analytically ! ! A28 A(15,13,16) 116.184 calculate D2E/DX2 analytically ! ! A29 A(15,13,20) 116.1309 calculate D2E/DX2 analytically ! ! A30 A(16,13,20) 100.2749 calculate D2E/DX2 analytically ! ! A31 A(1,16,13) 89.9096 calculate D2E/DX2 analytically ! ! A32 A(1,16,17) 98.6563 calculate D2E/DX2 analytically ! ! A33 A(1,16,18) 93.582 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 122.266 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 108.3282 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 127.6743 calculate D2E/DX2 analytically ! ! A37 A(16,18,19) 127.12 calculate D2E/DX2 analytically ! ! A38 A(16,18,22) 108.7097 calculate D2E/DX2 analytically ! ! A39 A(19,18,22) 123.946 calculate D2E/DX2 analytically ! ! A40 A(6,20,13) 89.2965 calculate D2E/DX2 analytically ! ! A41 A(6,20,21) 98.8453 calculate D2E/DX2 analytically ! ! A42 A(6,20,22) 93.1608 calculate D2E/DX2 analytically ! ! A43 A(13,20,21) 122.2945 calculate D2E/DX2 analytically ! ! A44 A(13,20,22) 108.4059 calculate D2E/DX2 analytically ! ! A45 A(21,20,22) 127.7644 calculate D2E/DX2 analytically ! ! A46 A(18,22,20) 108.7015 calculate D2E/DX2 analytically ! ! A47 A(18,22,23) 123.9434 calculate D2E/DX2 analytically ! ! A48 A(20,22,23) 127.137 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -4.1723 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 177.0954 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 160.512 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) -18.2203 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) -111.3735 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,11) 69.8942 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.3652 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 164.2097 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,20) -102.4856 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -163.9565 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 0.6184 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,20) 93.9232 calculate D2E/DX2 analytically ! ! D13 D(16,1,6,5) 102.2217 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,10) -93.2034 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,20) 0.1013 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,13) 84.9462 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,17) -37.7213 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,18) -166.6944 calculate D2E/DX2 analytically ! ! D19 D(6,1,16,13) -38.4504 calculate D2E/DX2 analytically ! ! D20 D(6,1,16,17) -161.1179 calculate D2E/DX2 analytically ! ! D21 D(6,1,16,18) 69.909 calculate D2E/DX2 analytically ! ! D22 D(7,1,16,13) -160.4086 calculate D2E/DX2 analytically ! ! D23 D(7,1,16,17) 76.9239 calculate D2E/DX2 analytically ! ! D24 D(7,1,16,18) -52.0492 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 4.3811 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,8) -175.593 calculate D2E/DX2 analytically ! ! D27 D(11,2,3,4) -176.8625 calculate D2E/DX2 analytically ! ! D28 D(11,2,3,8) 3.1634 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -0.0018 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,9) -179.9662 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,5) 179.9701 calculate D2E/DX2 analytically ! ! D32 D(8,3,4,9) 0.0057 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,6) -4.5393 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,12) 176.7 calculate D2E/DX2 analytically ! ! D35 D(9,4,5,6) 175.4279 calculate D2E/DX2 analytically ! ! D36 D(9,4,5,12) -3.3327 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 4.7045 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) -160.8921 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,20) 111.4234 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,1) -176.5605 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,10) 17.843 calculate D2E/DX2 analytically ! ! D42 D(12,5,6,20) -69.8416 calculate D2E/DX2 analytically ! ! D43 D(1,6,20,13) 38.2633 calculate D2E/DX2 analytically ! ! D44 D(1,6,20,21) 160.8675 calculate D2E/DX2 analytically ! ! D45 D(1,6,20,22) -70.1322 calculate D2E/DX2 analytically ! ! D46 D(5,6,20,13) -85.1124 calculate D2E/DX2 analytically ! ! D47 D(5,6,20,21) 37.4917 calculate D2E/DX2 analytically ! ! D48 D(5,6,20,22) 166.4921 calculate D2E/DX2 analytically ! ! D49 D(10,6,20,13) 160.1761 calculate D2E/DX2 analytically ! ! D50 D(10,6,20,21) -77.2198 calculate D2E/DX2 analytically ! ! D51 D(10,6,20,22) 51.7806 calculate D2E/DX2 analytically ! ! D52 D(14,13,16,1) -173.5659 calculate D2E/DX2 analytically ! ! D53 D(14,13,16,17) -73.371 calculate D2E/DX2 analytically ! ! D54 D(14,13,16,18) 92.6904 calculate D2E/DX2 analytically ! ! D55 D(15,13,16,1) -54.663 calculate D2E/DX2 analytically ! ! D56 D(15,13,16,17) 45.5319 calculate D2E/DX2 analytically ! ! D57 D(15,13,16,18) -148.4067 calculate D2E/DX2 analytically ! ! D58 D(20,13,16,1) 71.3468 calculate D2E/DX2 analytically ! ! D59 D(20,13,16,17) 171.5417 calculate D2E/DX2 analytically ! ! D60 D(20,13,16,18) -22.3969 calculate D2E/DX2 analytically ! ! D61 D(14,13,20,6) 174.1568 calculate D2E/DX2 analytically ! ! D62 D(14,13,20,21) 74.1271 calculate D2E/DX2 analytically ! ! D63 D(14,13,20,22) -92.746 calculate D2E/DX2 analytically ! ! D64 D(15,13,20,6) 55.2631 calculate D2E/DX2 analytically ! ! D65 D(15,13,20,21) -44.7666 calculate D2E/DX2 analytically ! ! D66 D(15,13,20,22) 148.3603 calculate D2E/DX2 analytically ! ! D67 D(16,13,20,6) -70.7825 calculate D2E/DX2 analytically ! ! D68 D(16,13,20,21) -170.8123 calculate D2E/DX2 analytically ! ! D69 D(16,13,20,22) 22.3147 calculate D2E/DX2 analytically ! ! D70 D(1,16,18,19) 98.6288 calculate D2E/DX2 analytically ! ! D71 D(1,16,18,22) -76.0593 calculate D2E/DX2 analytically ! ! D72 D(13,16,18,19) -170.2783 calculate D2E/DX2 analytically ! ! D73 D(13,16,18,22) 15.0335 calculate D2E/DX2 analytically ! ! D74 D(17,16,18,19) -5.1907 calculate D2E/DX2 analytically ! ! D75 D(17,16,18,22) -179.8788 calculate D2E/DX2 analytically ! ! D76 D(16,18,22,20) -0.1582 calculate D2E/DX2 analytically ! ! D77 D(16,18,22,23) 174.808 calculate D2E/DX2 analytically ! ! D78 D(19,18,22,20) -175.053 calculate D2E/DX2 analytically ! ! D79 D(19,18,22,23) -0.0869 calculate D2E/DX2 analytically ! ! D80 D(6,20,22,18) 75.5141 calculate D2E/DX2 analytically ! ! D81 D(6,20,22,23) -99.247 calculate D2E/DX2 analytically ! ! D82 D(13,20,22,18) -14.7963 calculate D2E/DX2 analytically ! ! D83 D(13,20,22,23) 170.4427 calculate D2E/DX2 analytically ! ! D84 D(21,20,22,18) 179.2583 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,23) 4.4972 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 0.106595 -0.683939 -0.974422 2 6 0 1.157730 -1.455781 -0.247715 3 6 0 2.255136 -0.653783 0.390915 4 6 0 2.247103 0.679532 0.388900 5 6 0 1.139843 1.466389 -0.252341 6 6 0 0.101467 0.680006 -0.978953 7 1 0 -0.474645 -1.266431 -1.694150 8 1 0 3.049142 -1.247929 0.850132 9 1 0 3.033948 1.284601 0.846237 10 1 0 -0.491477 1.253694 -1.695701 11 8 0 1.155015 -2.666570 -0.185848 12 8 0 1.121674 2.677189 -0.191191 13 6 0 -1.057992 -0.005326 1.384941 14 1 0 -1.620015 -0.015533 2.346441 15 1 0 0.000853 0.004460 1.671255 16 6 0 -1.508313 -1.171658 0.523036 17 1 0 -1.226995 -2.189077 0.739340 18 6 0 -2.523034 -0.735734 -0.299684 19 1 0 -3.156466 -1.339641 -0.924948 20 6 0 -1.531132 1.158960 0.533660 21 1 0 -1.260828 2.178706 0.751828 22 6 0 -2.535512 0.711849 -0.294588 23 1 0 -3.178377 1.309109 -0.916615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492892 0.000000 3 C 2.545836 1.501782 0.000000 4 C 2.880881 2.480237 1.333341 0.000000 5 C 2.492572 2.922228 2.480481 1.502118 0.000000 6 C 1.363962 2.492386 2.879900 2.544558 1.491505 7 H 1.093227 2.189218 3.489203 3.941292 3.486214 8 H 3.507943 2.196795 1.092856 2.138015 3.496912 9 H 3.969804 3.496658 2.138036 1.092882 2.197170 10 H 2.152291 3.486804 3.941614 3.489276 2.188546 11 O 2.377364 1.212372 2.365213 3.566425 4.133522 12 O 3.597363 4.133514 3.566365 2.365107 1.212479 13 C 2.717236 3.111078 3.519290 3.519202 3.110806 14 H 3.802115 4.064459 4.387282 4.389725 4.070206 15 H 2.735815 2.674531 2.674761 2.673162 2.671096 16 C 2.255699 2.789725 3.801210 4.189039 3.817490 17 H 2.642136 2.683079 3.821487 4.518969 4.466294 18 C 2.715309 3.750892 4.828514 5.023080 4.274138 19 H 3.328657 4.368572 5.611357 5.916233 5.175372 20 C 2.890110 3.831109 4.200267 3.811281 2.801146 21 H 3.611720 4.478616 4.529377 3.832078 2.697957 22 C 3.064495 4.282622 5.028436 4.831315 3.752246 23 H 3.842736 5.185930 5.923314 5.615743 4.371844 6 7 8 9 10 6 C 0.000000 7 H 2.152215 0.000000 8 H 3.968787 4.346353 0.000000 9 H 3.506608 5.027082 2.532579 0.000000 10 H 1.092899 2.520182 5.027461 4.346381 0.000000 11 O 3.597020 2.625101 2.583315 4.495258 4.512102 12 O 2.377000 4.512124 4.495113 2.583089 2.625289 13 C 2.720665 3.378088 4.324192 4.324128 3.375859 14 H 3.808611 4.382122 5.055568 5.059677 4.384455 15 H 2.736803 3.628665 3.396290 3.393977 3.624826 16 C 2.876808 2.448135 4.569815 5.173954 3.440797 17 H 3.598469 2.709092 4.379884 5.498500 4.280547 18 C 3.058387 2.534181 5.712580 6.022868 3.167635 19 H 3.833539 2.790913 6.455145 6.953055 3.797580 20 C 2.276571 3.458587 5.183838 4.577493 2.461688 21 H 2.664123 4.297658 5.507026 4.387874 2.727260 22 C 2.724523 3.181122 6.028223 5.713879 2.536689 23 H 3.340215 3.814202 6.960017 6.457649 2.798120 11 12 13 14 15 11 O 0.000000 12 O 5.343866 0.000000 13 C 3.800921 3.798819 0.000000 14 H 4.597964 4.605126 1.113758 0.000000 15 H 3.451858 3.445058 1.096916 1.755987 0.000000 16 C 3.135378 4.715991 1.518552 2.161922 2.231422 17 H 2.599605 5.482944 2.283447 2.731580 2.680985 18 C 4.155614 4.994368 2.349001 2.887232 3.286715 19 H 4.571201 5.914035 3.394050 3.849147 4.302969 20 C 4.729456 3.141307 1.517927 2.161830 2.230240 21 H 5.494746 2.610380 2.282974 2.736145 2.676664 22 C 5.004551 4.153103 2.349090 2.888296 3.286044 23 H 5.926072 4.570374 3.394250 3.851065 4.301940 16 17 18 19 20 16 C 0.000000 17 H 1.077529 0.000000 18 C 1.377155 2.207146 0.000000 19 H 2.200292 2.685936 1.075590 0.000000 20 C 2.330754 3.368109 2.295255 3.318472 0.000000 21 H 3.367274 4.367932 3.345565 4.334027 1.077285 22 C 2.295919 3.346131 1.447646 2.234177 1.376475 23 H 3.319023 4.334442 2.234158 2.648854 2.199831 21 22 23 21 H 0.000000 22 C 2.207142 0.000000 23 H 2.686428 1.075599 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 0.106595 -0.683939 -0.974422 2 6 0 1.157730 -1.455781 -0.247715 3 6 0 2.255136 -0.653783 0.390915 4 6 0 2.247103 0.679532 0.388900 5 6 0 1.139843 1.466389 -0.252341 6 6 0 0.101467 0.680006 -0.978953 7 1 0 -0.474645 -1.266431 -1.694150 8 1 0 3.049142 -1.247929 0.850132 9 1 0 3.033948 1.284601 0.846237 10 1 0 -0.491477 1.253694 -1.695701 11 8 0 1.155015 -2.666570 -0.185848 12 8 0 1.121674 2.677189 -0.191191 13 6 0 -1.057992 -0.005326 1.384941 14 1 0 -1.620015 -0.015533 2.346441 15 1 0 0.000853 0.004460 1.671255 16 6 0 -1.508313 -1.171658 0.523036 17 1 0 -1.226995 -2.189077 0.739340 18 6 0 -2.523034 -0.735734 -0.299684 19 1 0 -3.156466 -1.339641 -0.924948 20 6 0 -1.531132 1.158960 0.533660 21 1 0 -1.260828 2.178706 0.751828 22 6 0 -2.535512 0.711849 -0.294588 23 1 0 -3.178377 1.309109 -0.916615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1344117 0.9327941 0.6098619 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.201435246732 -1.292457445750 -1.841390738399 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 0.201435246732 -1.292457445750 -1.841390738399 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 0.201435246732 -1.292457445750 -1.841390738399 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.201435246732 -1.292457445750 -1.841390738399 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.187792354469 -2.751027676422 -0.468113529548 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.187792354469 -2.751027676422 -0.468113529548 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.187792354469 -2.751027676422 -0.468113529548 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.187792354469 -2.751027676422 -0.468113529548 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 4.261589328687 -1.235471340362 0.738722270696 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 4.261589328687 -1.235471340362 0.738722270696 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 4.261589328687 -1.235471340362 0.738722270696 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 4.261589328687 -1.235471340362 0.738722270696 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 4.246409453975 1.284128860285 0.734914472539 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 4.246409453975 1.284128860285 0.734914472539 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 4.246409453975 1.284128860285 0.734914472539 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 4.246409453975 1.284128860285 0.734914472539 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.153991470355 2.771073341274 -0.476855402639 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 2.153991470355 2.771073341274 -0.476855402639 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 2.153991470355 2.771073341274 -0.476855402639 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.153991470355 2.771073341274 -0.476855402639 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.191745033220 1.285025065705 -1.849953087507 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 0.191745033220 1.285025065705 -1.849953087507 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 0.191745033220 1.285025065705 -1.849953087507 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.191745033220 1.285025065705 -1.849953087507 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.896949299762 -2.393207671609 -3.201479548569 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 -0.896949299762 -2.393207671609 -3.201479548569 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.762043084959 -2.358244739175 1.606516636262 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 5.762043084959 -2.358244739175 1.606516636262 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 5.733331147021 2.427543387507 1.599156152974 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 5.733331147021 2.427543387507 1.599156152974 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.928756611853 2.369138402758 -3.204410513801 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 -0.928756611853 2.369138402758 -3.204410513801 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 2.182661479843 -5.039087290531 -0.351201842885 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 O11 Shell 34 SP 3 bf 100 - 103 2.182661479843 -5.039087290531 -0.351201842885 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 O11 Shell 35 SP 1 bf 104 - 107 2.182661479843 -5.039087290531 -0.351201842885 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 2.182661479843 -5.039087290531 -0.351201842885 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 37 S 6 bf 114 - 114 2.119657304425 5.059153746996 -0.361298649613 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 O12 Shell 38 SP 3 bf 115 - 118 2.119657304425 5.059153746996 -0.361298649613 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 O12 Shell 39 SP 1 bf 119 - 122 2.119657304425 5.059153746996 -0.361298649613 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 40 D 1 bf 123 - 128 2.119657304425 5.059153746996 -0.361298649613 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.999315090883 -0.010064467592 2.617159179664 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -1.999315090883 -0.010064467592 2.617159179664 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -1.999315090883 -0.010064467592 2.617159179664 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.999315090883 -0.010064467592 2.617159179664 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -3.061384643526 -0.029352777749 4.434130856434 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -3.061384643526 -0.029352777749 4.434130856434 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 0.001611978460 0.008428157823 3.158214227675 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 0.001611978460 0.008428157823 3.158214227675 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 -2.850298711098 -2.214112427872 0.988394777099 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 50 SP 3 bf 149 - 152 -2.850298711098 -2.214112427872 0.988394777099 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 51 SP 1 bf 153 - 156 -2.850298711098 -2.214112427872 0.988394777099 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 -2.850298711098 -2.214112427872 0.988394777099 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 53 S 3 bf 163 - 163 -2.318684960193 -4.136755762575 1.397150098547 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 54 S 1 bf 164 - 164 -2.318684960193 -4.136755762575 1.397150098547 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 55 S 6 bf 165 - 165 -4.767843405834 -1.390335228371 -0.566320706948 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 C18 Shell 56 SP 3 bf 166 - 169 -4.767843405834 -1.390335228371 -0.566320706948 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 C18 Shell 57 SP 1 bf 170 - 173 -4.767843405834 -1.390335228371 -0.566320706948 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 58 D 1 bf 174 - 179 -4.767843405834 -1.390335228371 -0.566320706948 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -5.964856543398 -2.531553927806 -1.747898427701 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -5.964856543398 -2.531553927806 -1.747898427701 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 61 S 6 bf 182 - 182 -2.893419855521 2.190117317556 1.008471227535 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 62 SP 3 bf 183 - 186 -2.893419855521 2.190117317556 1.008471227535 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 63 SP 1 bf 187 - 190 -2.893419855521 2.190117317556 1.008471227535 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 64 D 1 bf 191 - 196 -2.893419855521 2.190117317556 1.008471227535 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 65 S 3 bf 197 - 197 -2.382619097036 4.117157922792 1.420748998495 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 66 S 1 bf 198 - 198 -2.382619097036 4.117157922792 1.420748998495 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 67 S 6 bf 199 - 199 -4.791423087898 1.345200199013 -0.556690662575 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C22 Shell 68 SP 3 bf 200 - 203 -4.791423087898 1.345200199013 -0.556690662575 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C22 Shell 69 SP 1 bf 204 - 207 -4.791423087898 1.345200199013 -0.556690662575 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 70 D 1 bf 208 - 213 -4.791423087898 1.345200199013 -0.556690662575 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 71 S 3 bf 214 - 214 -6.006261746030 2.473858171528 -1.732151339835 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 72 S 1 bf 215 - 215 -6.006261746030 2.473858171528 -1.732151339835 0.1612777588D+00 0.1000000000D+01 There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 774.3084030597 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= 215 RedAO= T EigKep= 5.17D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.517931150 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.16D-01 1.48D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 1.72D-01 9.75D-02. 66 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 1.74D-03 6.13D-03. 66 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.37D-05 5.67D-04. 66 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 3.71D-08 2.19D-05. 64 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 3.72D-11 6.06D-07. 10 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 3.01D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 404 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14103 -19.14023 -10.28072 -10.28009 -10.21696 Alpha occ. eigenvalues -- -10.21608 -10.21513 -10.21505 -10.20905 -10.20340 Alpha occ. eigenvalues -- -10.20301 -10.20169 -10.20061 -1.04648 -1.04455 Alpha occ. eigenvalues -- -0.88194 -0.83638 -0.77123 -0.72723 -0.72166 Alpha occ. eigenvalues -- -0.68427 -0.62015 -0.58769 -0.57191 -0.54995 Alpha occ. eigenvalues -- -0.53437 -0.49457 -0.48659 -0.47046 -0.46925 Alpha occ. eigenvalues -- -0.44565 -0.42286 -0.41712 -0.40936 -0.40074 Alpha occ. eigenvalues -- -0.39416 -0.39196 -0.38318 -0.38170 -0.37068 Alpha occ. eigenvalues -- -0.33179 -0.29146 -0.26001 -0.25057 -0.24745 Alpha occ. eigenvalues -- -0.24171 Alpha virt. eigenvalues -- -0.09939 -0.03433 -0.00313 0.03006 0.06716 Alpha virt. eigenvalues -- 0.09880 0.10712 0.12601 0.13579 0.13717 Alpha virt. eigenvalues -- 0.15263 0.16276 0.16302 0.17228 0.17323 Alpha virt. eigenvalues -- 0.18546 0.18592 0.20617 0.22523 0.26604 Alpha virt. eigenvalues -- 0.29266 0.30085 0.30525 0.32370 0.35555 Alpha virt. eigenvalues -- 0.36681 0.41226 0.46675 0.47188 0.47993 Alpha virt. eigenvalues -- 0.50058 0.51531 0.52277 0.52473 0.54148 Alpha virt. eigenvalues -- 0.56072 0.57847 0.57970 0.58715 0.61712 Alpha virt. eigenvalues -- 0.61892 0.62923 0.65043 0.66248 0.66367 Alpha virt. eigenvalues -- 0.67614 0.68110 0.68624 0.72783 0.73952 Alpha virt. eigenvalues -- 0.74660 0.79655 0.79751 0.80552 0.82104 Alpha virt. eigenvalues -- 0.82342 0.82739 0.83255 0.84608 0.84930 Alpha virt. eigenvalues -- 0.86268 0.87550 0.88297 0.89271 0.91263 Alpha virt. eigenvalues -- 0.91890 0.92412 0.95307 0.99485 1.01921 Alpha virt. eigenvalues -- 1.02929 1.03530 1.04999 1.07092 1.07542 Alpha virt. eigenvalues -- 1.09417 1.12535 1.15329 1.17920 1.19346 Alpha virt. eigenvalues -- 1.19938 1.24189 1.25581 1.30822 1.34819 Alpha virt. eigenvalues -- 1.35409 1.39158 1.41023 1.42109 1.43748 Alpha virt. eigenvalues -- 1.44010 1.46181 1.48501 1.51135 1.52772 Alpha virt. eigenvalues -- 1.57673 1.64708 1.65039 1.70217 1.71301 Alpha virt. eigenvalues -- 1.75986 1.77839 1.80453 1.81945 1.83941 Alpha virt. eigenvalues -- 1.84527 1.87198 1.88582 1.89270 1.90108 Alpha virt. eigenvalues -- 1.91860 1.92489 1.97237 1.99201 1.99693 Alpha virt. eigenvalues -- 2.01833 2.04810 2.06584 2.07688 2.07896 Alpha virt. eigenvalues -- 2.08878 2.12419 2.12475 2.17208 2.19253 Alpha virt. eigenvalues -- 2.21687 2.24263 2.26723 2.28431 2.32348 Alpha virt. eigenvalues -- 2.33104 2.35358 2.37370 2.42611 2.46959 Alpha virt. eigenvalues -- 2.47722 2.53178 2.56733 2.59089 2.60725 Alpha virt. eigenvalues -- 2.61696 2.63335 2.64638 2.66879 2.67621 Alpha virt. eigenvalues -- 2.72932 2.73400 2.80429 2.85749 2.91476 Alpha virt. eigenvalues -- 2.97104 2.97473 2.98688 3.04587 3.18719 Alpha virt. eigenvalues -- 3.27997 4.04382 4.08495 4.11077 4.17356 Alpha virt. eigenvalues -- 4.22187 4.33539 4.37052 4.37579 4.47618 Alpha virt. eigenvalues -- 4.52116 4.62177 4.66787 4.92205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14103 -19.14023 -10.28072 -10.28009 -10.21696 1 1 C 1S 0.00006 0.00001 0.00153 0.00003 -0.00023 2 2S 0.00031 0.00000 -0.00050 0.00006 -0.00016 3 2PX -0.00003 0.00003 -0.00016 -0.00005 -0.00006 4 2PY 0.00004 0.00010 0.00000 -0.00014 -0.00002 5 2PZ 0.00006 0.00001 -0.00009 -0.00002 -0.00004 6 3S -0.00337 0.00216 0.01061 -0.00550 0.00027 7 3PX -0.00134 0.00040 0.00453 -0.00197 0.00002 8 3PY -0.00159 0.00082 0.00237 -0.00208 -0.00012 9 3PZ -0.00134 0.00042 0.00324 -0.00134 0.00010 10 4XX 0.00003 0.00002 -0.00027 0.00001 -0.00003 11 4YY -0.00001 0.00004 -0.00026 0.00001 0.00001 12 4ZZ 0.00009 0.00003 -0.00031 0.00000 -0.00005 13 4XY 0.00000 -0.00002 0.00019 -0.00001 -0.00002 14 4XZ -0.00004 -0.00001 -0.00001 0.00001 0.00004 15 4YZ 0.00001 0.00000 0.00012 -0.00001 -0.00002 16 2 C 1S -0.00006 0.00003 0.99304 0.00601 -0.00147 17 2S 0.00020 0.00013 0.04965 -0.00005 -0.00028 18 2PX -0.00003 0.00001 -0.00007 0.00000 -0.00016 19 2PY 0.00003 0.00002 -0.00064 -0.00004 -0.00006 20 2PZ 0.00001 0.00001 0.00014 0.00002 -0.00003 21 3S -0.00211 -0.00076 -0.01521 0.00313 0.00208 22 3PX -0.00009 -0.00003 0.00083 0.00010 0.00115 23 3PY 0.00673 -0.00116 -0.01076 0.00342 0.00141 24 3PZ -0.00040 -0.00001 0.00049 -0.00015 0.00042 25 4XX -0.00006 0.00001 -0.00919 -0.00011 -0.00025 26 4YY -0.00104 0.00007 -0.00802 -0.00016 -0.00012 27 4ZZ -0.00011 0.00005 -0.00920 -0.00016 -0.00012 28 4XY -0.00001 0.00000 -0.00001 0.00000 -0.00006 29 4XZ 0.00003 -0.00003 0.00005 0.00006 -0.00009 30 4YZ 0.00007 0.00000 -0.00005 0.00000 -0.00002 31 3 C 1S 0.00002 0.00001 0.00178 0.00008 0.68387 32 2S 0.00020 0.00001 -0.00049 0.00016 0.03394 33 2PX 0.00000 -0.00003 0.00019 0.00003 -0.00020 34 2PY 0.00005 0.00010 0.00002 -0.00013 -0.00011 35 2PZ 0.00000 -0.00001 0.00014 0.00004 0.00001 36 3S -0.00259 0.00215 0.01045 -0.00677 -0.00697 37 3PX 0.00152 -0.00048 -0.00477 0.00217 0.00094 38 3PY -0.00175 0.00073 0.00329 -0.00241 0.00072 39 3PZ 0.00094 -0.00031 -0.00278 0.00123 0.00035 40 4XX -0.00001 0.00002 -0.00033 0.00004 -0.00663 41 4YY -0.00008 0.00005 -0.00034 0.00006 -0.00648 42 4ZZ 0.00002 0.00003 -0.00032 0.00002 -0.00664 43 4XY -0.00002 0.00002 -0.00022 0.00002 -0.00004 44 4XZ -0.00005 -0.00001 -0.00003 0.00002 0.00003 45 4YZ -0.00001 0.00001 -0.00013 0.00000 -0.00003 46 4 C 1S 0.00001 0.00002 0.00005 0.00180 0.71935 47 2S 0.00001 0.00021 0.00016 -0.00049 0.03575 48 2PX -0.00003 0.00000 0.00002 0.00019 -0.00021 49 2PY -0.00010 -0.00005 0.00014 -0.00001 0.00009 50 2PZ -0.00001 0.00000 0.00004 0.00014 0.00001 51 3S 0.00214 -0.00261 -0.00690 0.01038 -0.00794 52 3PX -0.00046 0.00150 0.00220 -0.00471 0.00114 53 3PY -0.00073 0.00177 0.00248 -0.00332 -0.00053 54 3PZ -0.00030 0.00094 0.00125 -0.00276 0.00047 55 4XX 0.00002 -0.00001 0.00005 -0.00033 -0.00696 56 4YY 0.00005 -0.00008 0.00006 -0.00033 -0.00679 57 4ZZ 0.00003 0.00002 0.00002 -0.00032 -0.00697 58 4XY -0.00002 0.00002 -0.00002 0.00022 0.00004 59 4XZ -0.00001 -0.00005 0.00002 -0.00003 0.00003 60 4YZ -0.00001 0.00001 -0.00001 0.00013 0.00003 61 5 C 1S 0.00003 -0.00006 -0.00617 0.99304 -0.00156 62 2S 0.00013 0.00020 -0.00066 0.04965 -0.00030 63 2PX 0.00001 -0.00003 0.00000 -0.00008 -0.00017 64 2PY -0.00002 -0.00003 0.00003 0.00063 0.00006 65 2PZ 0.00001 0.00001 0.00002 0.00014 -0.00003 66 3S -0.00074 -0.00210 0.00330 -0.01517 0.00240 67 3PX -0.00004 0.00000 0.00015 0.00067 0.00127 68 3PY 0.00117 -0.00675 -0.00356 0.01077 -0.00154 69 3PZ -0.00002 -0.00039 -0.00014 0.00047 0.00048 70 4XX 0.00001 -0.00006 0.00000 -0.00919 -0.00026 71 4YY 0.00008 -0.00104 -0.00007 -0.00803 -0.00013 72 4ZZ 0.00005 -0.00011 -0.00005 -0.00920 -0.00013 73 4XY 0.00000 0.00002 0.00000 -0.00001 0.00006 74 4XZ -0.00003 0.00003 0.00006 0.00005 -0.00010 75 4YZ 0.00000 -0.00007 0.00000 0.00005 0.00003 76 6 C 1S 0.00001 0.00005 0.00001 0.00154 -0.00022 77 2S 0.00000 0.00031 0.00007 -0.00050 -0.00016 78 2PX 0.00003 -0.00003 -0.00005 -0.00017 -0.00006 79 2PY -0.00010 -0.00004 0.00014 0.00000 0.00002 80 2PZ 0.00001 0.00006 -0.00002 -0.00009 -0.00004 81 3S 0.00214 -0.00338 -0.00563 0.01056 0.00012 82 3PX 0.00040 -0.00137 -0.00202 0.00453 -0.00003 83 3PY -0.00081 0.00159 0.00209 -0.00229 0.00021 84 3PZ 0.00042 -0.00135 -0.00140 0.00325 0.00007 85 4XX 0.00002 0.00003 0.00001 -0.00026 -0.00003 86 4YY 0.00004 -0.00001 0.00001 -0.00027 0.00001 87 4ZZ 0.00003 0.00009 0.00001 -0.00031 -0.00005 88 4XY 0.00002 0.00000 0.00001 -0.00019 0.00001 89 4XZ -0.00001 -0.00004 0.00001 -0.00001 0.00004 90 4YZ -0.00001 -0.00001 0.00001 -0.00012 0.00002 91 7 H 1S -0.00007 0.00001 0.00013 -0.00009 -0.00001 92 2S -0.00064 0.00011 0.00130 -0.00051 0.00005 93 8 H 1S -0.00009 0.00001 0.00015 -0.00008 -0.00028 94 2S -0.00080 0.00009 0.00166 -0.00053 0.00120 95 9 H 1S 0.00001 -0.00009 -0.00008 0.00015 -0.00030 96 2S 0.00009 -0.00080 -0.00055 0.00165 0.00121 97 10 H 1S 0.00001 -0.00007 -0.00009 0.00013 -0.00001 98 2S 0.00011 -0.00065 -0.00053 0.00131 0.00003 99 11 O 1S 0.99263 0.00118 0.00000 -0.00007 -0.00004 100 2S 0.02521 0.00015 0.00105 -0.00029 -0.00022 101 2PX 0.00000 0.00000 0.00002 0.00001 0.00001 102 2PY 0.00116 0.00000 -0.00006 0.00000 -0.00001 103 2PZ -0.00006 0.00000 -0.00001 0.00000 -0.00001 104 3S 0.01734 -0.00085 -0.00765 0.00213 0.00107 105 3PX -0.00001 0.00000 -0.00022 -0.00004 -0.00012 106 3PY 0.00247 -0.00019 -0.00289 0.00040 0.00030 107 3PZ -0.00012 0.00003 0.00021 -0.00002 0.00000 108 4XX -0.00849 0.00007 0.00072 -0.00019 -0.00011 109 4YY -0.00781 0.00004 -0.00001 -0.00015 -0.00005 110 4ZZ -0.00848 0.00007 0.00077 -0.00018 -0.00014 111 4XY 0.00000 0.00000 -0.00005 -0.00001 0.00000 112 4XZ -0.00001 0.00001 -0.00006 -0.00001 0.00004 113 4YZ -0.00004 0.00001 0.00006 0.00000 0.00002 114 12 O 1S -0.00113 0.99263 -0.00007 0.00000 -0.00004 115 2S 0.00009 0.02520 -0.00031 0.00105 -0.00022 116 2PX 0.00000 0.00002 0.00001 0.00002 0.00001 117 2PY 0.00001 -0.00116 0.00000 0.00006 0.00001 118 2PZ 0.00000 -0.00006 0.00000 -0.00001 -0.00001 119 3S -0.00089 0.01735 0.00225 -0.00767 0.00109 120 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0.01354 159 4ZZ -0.01205 160 4XY 0.00673 161 4XZ 0.00598 162 4YZ 0.00785 163 17 H 1S 0.52701 164 2S 0.29693 165 18 C 1S 1.99204 166 2S 0.71081 167 2PX 0.66889 168 2PY 0.73562 169 2PZ 0.66246 170 3S 0.52329 171 3PX 0.26711 172 3PY 0.20782 173 3PZ 0.32225 174 4XX -0.00638 175 4YY 0.00194 176 4ZZ -0.00954 177 4XY 0.00897 178 4XZ 0.00654 179 4YZ 0.00853 180 19 H 1S 0.53232 181 2S 0.32444 182 20 C 1S 1.99263 183 2S 0.71154 184 2PX 0.64668 185 2PY 0.75009 186 2PZ 0.62527 187 3S 0.60096 188 3PX 0.29651 189 3PY 0.23348 190 3PZ 0.27410 191 4XX -0.01218 192 4YY 0.01379 193 4ZZ -0.01212 194 4XY 0.00672 195 4XZ 0.00588 196 4YZ 0.00786 197 21 H 1S 0.52708 198 2S 0.29717 199 22 C 1S 1.99204 200 2S 0.71090 201 2PX 0.66916 202 2PY 0.73550 203 2PZ 0.66252 204 3S 0.52313 205 3PX 0.26906 206 3PY 0.20702 207 3PZ 0.32160 208 4XX -0.00628 209 4YY 0.00181 210 4ZZ -0.00954 211 4XY 0.00902 212 4XZ 0.00656 213 4YZ 0.00850 214 23 H 1S 0.53232 215 2S 0.32439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.428508 0.347337 -0.112265 0.001764 -0.004446 0.334674 2 C 0.347337 4.419074 0.374175 -0.016699 -0.021993 -0.004690 3 C -0.112265 0.374175 5.232846 0.431253 -0.016734 0.001863 4 C 0.001764 -0.016699 0.431253 5.234469 0.373041 -0.112622 5 C -0.004446 -0.021993 -0.016734 0.373041 4.417371 0.350161 6 C 0.334674 -0.004690 0.001863 -0.112622 0.350161 5.424217 7 H 0.352796 -0.032872 0.005819 -0.000578 0.002730 -0.029496 8 H 0.006744 -0.032252 0.340180 -0.032514 0.003250 -0.000783 9 H -0.000781 0.003260 -0.032562 0.340069 -0.032129 0.006754 10 H -0.029724 0.002765 -0.000576 0.005870 -0.032756 0.352170 11 O -0.075699 0.511316 -0.065874 0.005798 -0.000019 0.006083 12 O 0.006089 -0.000022 0.005829 -0.066081 0.511738 -0.075787 13 C -0.006775 -0.005311 -0.003728 -0.003862 -0.005090 -0.006659 14 H 0.002940 0.000070 -0.000002 0.000001 0.000071 0.002921 15 H -0.006215 0.000947 0.007921 0.007838 0.001102 -0.006516 16 C 0.060346 -0.000215 -0.000431 -0.000522 0.000186 -0.037294 17 H -0.019389 0.000114 0.000683 -0.000115 0.000031 0.001535 18 C -0.009561 -0.000541 0.000011 -0.000018 0.000517 -0.027383 19 H -0.000773 -0.000023 0.000002 0.000000 0.000005 -0.000146 20 C -0.036150 0.000247 -0.000521 -0.000387 0.000010 0.059715 21 H 0.001397 0.000031 -0.000111 0.000656 0.000182 -0.018462 22 C -0.026611 0.000522 -0.000020 0.000015 -0.000662 -0.007889 23 H -0.000131 0.000005 0.000000 0.000002 -0.000023 -0.000730 7 8 9 10 11 12 1 C 0.352796 0.006744 -0.000781 -0.029724 -0.075699 0.006089 2 C -0.032872 -0.032252 0.003260 0.002765 0.511316 -0.000022 3 C 0.005819 0.340180 -0.032562 -0.000576 -0.065874 0.005829 4 C -0.000578 -0.032514 0.340069 0.005870 0.005798 -0.066081 5 C 0.002730 0.003250 -0.032129 -0.032756 -0.000019 0.511738 6 C -0.029496 -0.000783 0.006754 0.352170 0.006083 -0.075787 7 H 0.557088 -0.000144 0.000016 -0.006439 0.001460 -0.000060 8 H -0.000144 0.558914 -0.006739 0.000016 0.002423 -0.000069 9 H 0.000016 -0.006739 0.558824 -0.000145 -0.000069 0.002442 10 H -0.006439 0.000016 -0.000145 0.557304 -0.000060 0.001421 11 O 0.001460 0.002423 -0.000069 -0.000060 8.095082 0.000000 12 O -0.000060 -0.000069 0.002442 0.001421 0.000000 8.096142 13 C 0.001260 -0.000001 0.000002 0.001120 -0.000525 -0.000549 14 H -0.000037 0.000000 0.000000 -0.000036 -0.000024 -0.000024 15 H 0.000205 0.000042 0.000034 0.000198 -0.000253 -0.000252 16 C -0.012868 0.000022 -0.000003 0.001059 -0.008595 0.000060 17 H 0.000770 -0.000023 0.000001 -0.000071 0.011362 0.000000 18 C -0.003411 0.000000 0.000001 -0.001364 0.000096 0.000005 19 H 0.001697 0.000000 0.000000 -0.000069 -0.000001 0.000000 20 C 0.001073 -0.000002 0.000021 -0.011936 0.000055 -0.008443 21 H -0.000067 0.000001 -0.000021 0.000771 0.000000 0.011059 22 C -0.001378 0.000001 0.000000 -0.002858 0.000004 0.000076 23 H -0.000068 0.000000 0.000000 0.001654 0.000000 -0.000002 13 14 15 16 17 18 1 C -0.006775 0.002940 -0.006215 0.060346 -0.019389 -0.009561 2 C -0.005311 0.000070 0.000947 -0.000215 0.000114 -0.000541 3 C -0.003728 -0.000002 0.007921 -0.000431 0.000683 0.000011 4 C -0.003862 0.000001 0.007838 -0.000522 -0.000115 -0.000018 5 C -0.005090 0.000071 0.001102 0.000186 0.000031 0.000517 6 C -0.006659 0.002921 -0.006516 -0.037294 0.001535 -0.027383 7 H 0.001260 -0.000037 0.000205 -0.012868 0.000770 -0.003411 8 H -0.000001 0.000000 0.000042 0.000022 -0.000023 0.000000 9 H 0.000002 0.000000 0.000034 -0.000003 0.000001 0.000001 10 H 0.001120 -0.000036 0.000198 0.001059 -0.000071 -0.001364 11 O -0.000525 -0.000024 -0.000253 -0.008595 0.011362 0.000096 12 O -0.000549 -0.000024 -0.000252 0.000060 0.000000 0.000005 13 C 5.132198 0.348295 0.359640 0.365993 -0.042383 -0.072068 14 H 0.348295 0.549741 -0.031586 -0.025271 -0.000175 -0.001489 15 H 0.359640 -0.031586 0.561107 -0.033655 -0.000960 0.004578 16 C 0.365993 -0.025271 -0.033655 5.063003 0.362339 0.563216 17 H -0.042383 -0.000175 -0.000960 0.362339 0.539951 -0.037581 18 C -0.072068 -0.001489 0.004578 0.563216 -0.037581 4.907963 19 H 0.006809 -0.000176 -0.000118 -0.050001 -0.003493 0.369963 20 C 0.366933 -0.025428 -0.033585 -0.071874 0.005298 -0.043016 21 H -0.042591 -0.000152 -0.000981 0.005307 -0.000116 0.006292 22 C -0.071862 -0.001534 0.004545 -0.042844 0.006269 0.491592 23 H 0.006821 -0.000175 -0.000118 0.005671 -0.000108 -0.047448 19 20 21 22 23 1 C -0.000773 -0.036150 0.001397 -0.026611 -0.000131 2 C -0.000023 0.000247 0.000031 0.000522 0.000005 3 C 0.000002 -0.000521 -0.000111 -0.000020 0.000000 4 C 0.000000 -0.000387 0.000656 0.000015 0.000002 5 C 0.000005 0.000010 0.000182 -0.000662 -0.000023 6 C -0.000146 0.059715 -0.018462 -0.007889 -0.000730 7 H 0.001697 0.001073 -0.000067 -0.001378 -0.000068 8 H 0.000000 -0.000002 0.000001 0.000001 0.000000 9 H 0.000000 0.000021 -0.000021 0.000000 0.000000 10 H -0.000069 -0.011936 0.000771 -0.002858 0.001654 11 O -0.000001 0.000055 0.000000 0.000004 0.000000 12 O 0.000000 -0.008443 0.011059 0.000076 -0.000002 13 C 0.006809 0.366933 -0.042591 -0.071862 0.006821 14 H -0.000176 -0.025428 -0.000152 -0.001534 -0.000175 15 H -0.000118 -0.033585 -0.000981 0.004545 -0.000118 16 C -0.050001 -0.071874 0.005307 -0.042844 0.005671 17 H -0.003493 0.005298 -0.000116 0.006269 -0.000108 18 C 0.369963 -0.043016 0.006292 0.491592 -0.047448 19 H 0.577526 0.005686 -0.000109 -0.047349 -0.002667 20 C 0.005686 5.056590 0.362655 0.564259 -0.049989 21 H -0.000109 0.362655 0.539663 -0.037658 -0.003499 22 C -0.047349 0.564259 -0.037658 4.904454 0.369931 23 H -0.002667 -0.049989 -0.003499 0.369931 0.577587 Mulliken charges: 1 1 C -0.214076 2 C 0.454753 3 C -0.167758 4 C -0.167378 5 C 0.453456 6 C -0.211638 7 H 0.162506 8 H 0.160935 9 H 0.161023 10 H 0.161684 11 O -0.482559 12 O -0.483575 13 C -0.327670 14 H 0.182070 15 H 0.166080 16 C -0.143631 17 H 0.176062 18 C -0.100352 19 H 0.143238 20 C -0.141210 21 H 0.175754 22 C -0.101003 23 H 0.143287 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051569 2 C 0.454753 3 C -0.006823 4 C -0.006355 5 C 0.453456 6 C -0.049954 11 O -0.482559 12 O -0.483575 13 C 0.020480 16 C 0.032431 18 C 0.042885 20 C 0.034545 22 C 0.042285 APT charges: 1 1 C -0.482822 2 C -0.413592 3 C -0.529223 4 C -0.529672 5 C -0.413415 6 C -0.481880 7 H 0.482808 8 H 0.664932 9 H 0.664720 10 H 0.480941 11 O 0.230592 12 O 0.228268 13 C -0.857815 14 H 0.581957 15 H 0.257358 16 C -0.611119 17 H 0.437178 18 C -0.424881 19 H 0.652994 20 C -0.608447 21 H 0.438253 22 C -0.421260 23 H 0.654126 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000013 2 C -0.413592 3 C 0.135709 4 C 0.135048 5 C -0.413415 6 C -0.000939 11 O 0.230592 12 O 0.228268 13 C -0.018500 16 C -0.173941 18 C 0.228112 20 C -0.170194 22 C 0.232866 Electronic spatial extent (au): = 1938.0029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7520 Y= -0.0252 Z= 0.6179 Tot= 1.8579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.1327 YY= -90.0167 ZZ= -70.7492 XY= 0.1090 XZ= 4.0507 YZ= 0.0713 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1668 YY= -13.7172 ZZ= 5.5504 XY= 0.1090 XZ= 4.0507 YZ= 0.0713 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.9095 YYY= -0.4199 ZZZ= 0.6183 XYY= -24.4554 XXY= 0.4764 XXZ= -2.8673 XZZ= -1.3864 YZZ= -0.0462 YYZ= 3.3995 XYZ= -0.0308 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1238.3724 YYYY= -1085.3066 ZZZZ= -297.0244 XXXY= -0.0280 XXXZ= 55.4015 YYYX= 0.5505 YYYZ= 0.4715 ZZZX= -1.2268 ZZZY= -0.0313 XXYY= -372.7358 XXZZ= -255.8748 YYZZ= -195.0840 XXYZ= 0.1952 YYXZ= 10.3218 ZZXY= -0.0547 N-N= 7.743084030597D+02 E-N=-2.887507147316D+03 KE= 5.704134364537D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.141029 29.025164 2 O -19.140231 29.025155 3 O -10.280718 15.886490 4 O -10.280087 15.886461 5 O -10.216962 15.872675 6 O -10.216078 15.887113 7 O -10.215133 15.886009 8 O -10.215047 15.885665 9 O -10.209055 15.884985 10 O -10.203400 15.877512 11 O -10.203013 15.885912 12 O -10.201688 15.880318 13 O -10.200607 15.889183 14 O -1.046481 2.630406 15 O -1.044551 2.668080 16 O -0.881938 1.406473 17 O -0.836384 1.602400 18 O -0.771233 1.629114 19 O -0.727229 1.573349 20 O -0.721659 1.467392 21 O -0.684274 1.844439 22 O -0.620148 1.417985 23 O -0.587688 1.489285 24 O -0.571908 1.415760 25 O -0.549946 1.325089 26 O -0.534366 0.986135 27 O -0.494572 1.505162 28 O -0.486588 1.633307 29 O -0.470455 0.998961 30 O -0.469248 1.701376 31 O -0.445646 1.193224 32 O -0.422855 1.847721 33 O -0.417125 1.570560 34 O -0.409361 1.698253 35 O -0.400735 1.658182 36 O -0.394165 1.414601 37 O -0.391963 1.646627 38 O -0.383178 1.541795 39 O -0.381703 1.376056 40 O -0.370678 1.340751 41 O -0.331791 1.077501 42 O -0.291463 1.542108 43 O -0.260005 2.379784 44 O -0.250568 2.095658 45 O -0.247445 1.358321 46 O -0.241715 1.398221 47 V -0.099388 1.776024 48 V -0.034333 1.383535 49 V -0.003134 1.430538 50 V 0.030062 1.914758 51 V 0.067160 1.531504 52 V 0.098799 0.980167 53 V 0.107123 1.019901 54 V 0.126008 1.056061 55 V 0.135786 1.014874 56 V 0.137173 1.560722 57 V 0.152634 1.190266 58 V 0.162760 1.312309 59 V 0.163021 1.270596 60 V 0.172275 1.252912 61 V 0.173228 1.160873 62 V 0.185462 1.961923 63 V 0.185922 1.535559 64 V 0.206169 1.386786 65 V 0.225231 1.490685 66 V 0.266042 1.617361 67 V 0.292657 1.889867 68 V 0.300852 1.691212 69 V 0.305249 1.470388 70 V 0.323704 1.578284 71 V 0.355554 2.133201 72 V 0.366808 2.220592 73 V 0.412260 2.296704 74 V 0.466746 2.334391 75 V 0.471882 1.748025 76 V 0.479932 2.158658 77 V 0.500584 1.946720 78 V 0.515309 1.900658 79 V 0.522772 1.928799 80 V 0.524727 2.028952 81 V 0.541480 2.099986 82 V 0.560721 1.873765 83 V 0.578468 2.553139 84 V 0.579695 2.312910 85 V 0.587147 1.961748 86 V 0.617121 2.297636 87 V 0.618921 2.065874 88 V 0.629226 2.265965 89 V 0.650431 2.231107 90 V 0.662477 2.816154 91 V 0.663672 2.652189 92 V 0.676142 2.794100 93 V 0.681104 2.625643 94 V 0.686235 2.355533 95 V 0.727829 2.451571 96 V 0.739519 2.438697 97 V 0.746596 2.612935 98 V 0.796553 2.427226 99 V 0.797513 2.534451 100 V 0.805523 2.759283 101 V 0.821038 2.730336 102 V 0.823419 2.415730 103 V 0.827387 2.619133 104 V 0.832546 2.745637 105 V 0.846083 2.862465 106 V 0.849295 2.774359 107 V 0.862680 2.528183 108 V 0.875501 2.573872 109 V 0.882967 2.479437 110 V 0.892712 2.559461 111 V 0.912629 2.521167 112 V 0.918903 2.488962 113 V 0.924122 2.530877 114 V 0.953072 2.531623 115 V 0.994854 2.453957 116 V 1.019210 2.447987 117 V 1.029295 2.440349 118 V 1.035301 2.867298 119 V 1.049992 2.987253 120 V 1.070919 2.919487 121 V 1.075417 2.966781 122 V 1.094174 2.633267 123 V 1.125353 3.127404 124 V 1.153292 2.282059 125 V 1.179199 2.355931 126 V 1.193463 2.373272 127 V 1.199381 2.462389 128 V 1.241893 2.528115 129 V 1.255811 2.425714 130 V 1.308215 2.542713 131 V 1.348194 2.557568 132 V 1.354093 2.642187 133 V 1.391579 2.667523 134 V 1.410233 2.607657 135 V 1.421088 2.617051 136 V 1.437480 2.636027 137 V 1.440103 2.663890 138 V 1.461812 2.665950 139 V 1.485008 2.714703 140 V 1.511352 2.734467 141 V 1.527718 2.700160 142 V 1.576733 2.842893 143 V 1.647076 2.879471 144 V 1.650394 2.968392 145 V 1.702175 3.145024 146 V 1.713007 3.067213 147 V 1.759858 2.912087 148 V 1.778386 2.944410 149 V 1.804528 3.037382 150 V 1.819451 3.042189 151 V 1.839414 3.146660 152 V 1.845273 3.277628 153 V 1.871984 3.416337 154 V 1.885823 3.182509 155 V 1.892705 3.237973 156 V 1.901084 3.270287 157 V 1.918604 3.107259 158 V 1.924892 3.274849 159 V 1.972373 3.252736 160 V 1.992014 3.402404 161 V 1.996932 3.445510 162 V 2.018331 3.684107 163 V 2.048102 3.467340 164 V 2.065845 3.569069 165 V 2.076878 3.525868 166 V 2.078956 3.512254 167 V 2.088777 3.399230 168 V 2.124189 3.668662 169 V 2.124753 3.600966 170 V 2.172080 3.741417 171 V 2.192533 3.560089 172 V 2.216865 3.650860 173 V 2.242634 3.523993 174 V 2.267227 3.611123 175 V 2.284311 3.594373 176 V 2.323483 3.768333 177 V 2.331038 3.739667 178 V 2.353575 3.691141 179 V 2.373702 3.790633 180 V 2.426106 3.769919 181 V 2.469593 4.032986 182 V 2.477220 3.911003 183 V 2.531779 4.141831 184 V 2.567332 4.038496 185 V 2.590892 4.070194 186 V 2.607253 3.887778 187 V 2.616955 4.125919 188 V 2.633346 4.625732 189 V 2.646376 4.090103 190 V 2.668794 4.212011 191 V 2.676209 4.555058 192 V 2.729317 4.611766 193 V 2.734004 4.229568 194 V 2.804294 4.546140 195 V 2.857489 4.591042 196 V 2.914759 4.738142 197 V 2.971036 4.592212 198 V 2.974728 4.553898 199 V 2.986877 5.083683 200 V 3.045872 5.041057 201 V 3.187191 4.896889 202 V 3.279972 5.203202 203 V 4.043824 10.100741 204 V 4.084954 10.581947 205 V 4.110769 10.213660 206 V 4.173555 10.217212 207 V 4.221871 10.366092 208 V 4.335389 10.310724 209 V 4.370522 10.546769 210 V 4.375795 10.952426 211 V 4.476180 10.592985 212 V 4.521160 10.476589 213 V 4.621774 10.773864 214 V 4.667867 11.334406 215 V 4.922046 11.747348 Total kinetic energy from orbitals= 5.704134364537D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 223.204 0.305 299.152 10.310 0.119 131.778 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 0.006860993 -0.026345602 -0.007356131 2 6 0.000526215 0.025449114 -0.007205890 3 6 0.000452231 -0.014889680 0.000095754 4 6 0.000232963 0.014841645 -0.000017812 5 6 0.000670961 -0.025685542 -0.007113003 6 6 0.006479875 0.026743434 -0.007101391 7 1 0.008938788 0.003890883 0.001966348 8 1 -0.002546523 0.002741139 -0.000493288 9 1 -0.002520074 -0.002801088 -0.000477723 10 1 0.008803124 -0.003702223 0.001860401 11 8 0.002617268 -0.021778105 0.001111515 12 8 0.002421470 0.022083494 0.001029455 13 6 -0.005405675 -0.000016949 0.001751541 14 1 -0.000181901 0.000006543 -0.007586499 15 1 -0.004483530 -0.000065385 -0.002156229 16 6 0.001308557 0.005377694 0.012555538 17 1 -0.003183096 -0.005153717 0.000386302 18 6 -0.008526306 0.027710277 0.007672923 19 1 -0.001736367 -0.005150952 -0.004303035 20 6 0.002032113 -0.005668762 0.011977375 21 1 -0.003168814 0.005252639 0.000425009 22 6 -0.007753813 -0.027987881 0.007216476 23 1 -0.001838460 0.005149023 -0.004237635 ------------------------------------------------------------------- Cartesian Forces: Max 0.027987881 RMS 0.010146152 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022068473 RMS 0.004774906 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 --- -0.01232 0.00393 0.00601 0.00650 0.00925 Eigenvalues --- 0.01118 0.01215 0.01296 0.01517 0.01819 Eigenvalues --- 0.01977 0.02130 0.02136 0.02908 0.03132 Eigenvalues --- 0.03202 0.03687 0.03765 0.03809 0.04146 Eigenvalues --- 0.04599 0.04770 0.05285 0.05505 0.05659 Eigenvalues --- 0.06653 0.07527 0.07750 0.08218 0.08613 Eigenvalues --- 0.10187 0.10370 0.10924 0.11714 0.14242 Eigenvalues --- 0.15315 0.15682 0.17150 0.19849 0.21077 Eigenvalues --- 0.22212 0.23831 0.25545 0.28017 0.28565 Eigenvalues --- 0.29589 0.30573 0.31097 0.34105 0.34577 Eigenvalues --- 0.34659 0.35015 0.35072 0.38074 0.38420 Eigenvalues --- 0.38548 0.38692 0.39744 0.44667 0.46735 Eigenvalues --- 0.59582 0.88810 0.88999 Eigenvectors required to have negative eigenvalues: R4 R14 D10 D8 D60 1 -0.51808 -0.51249 0.18609 -0.18369 -0.16424 D69 D54 D63 D4 D41 1 0.16417 -0.14402 0.14379 -0.13612 0.13219 RFO step: Lambda0=3.586063889D-03 Lambda=-1.66779234D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.993 Iteration 1 RMS(Cart)= 0.04813005 RMS(Int)= 0.00228382 Iteration 2 RMS(Cart)= 0.00179639 RMS(Int)= 0.00137257 Iteration 3 RMS(Cart)= 0.00000333 RMS(Int)= 0.00137256 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82116 -0.00359 0.00000 -0.01846 -0.01805 2.80311 R2 2.57751 0.01869 0.00000 0.07014 0.07112 2.64863 R3 2.06590 -0.00812 0.00000 -0.01810 -0.01810 2.04780 R4 4.26265 0.01957 0.00000 -0.07910 -0.07910 4.18356 R5 2.83796 -0.00266 0.00000 -0.01937 -0.01979 2.81816 R6 2.29105 0.02180 0.00000 0.02749 0.02749 2.31854 R7 2.51965 0.01054 0.00000 0.01843 0.01762 2.53727 R8 2.06520 -0.00355 0.00000 -0.01032 -0.01032 2.05488 R9 2.83859 -0.00259 0.00000 -0.01921 -0.01964 2.81895 R10 2.06525 -0.00357 0.00000 -0.01035 -0.01035 2.05490 R11 2.81854 -0.00365 0.00000 -0.01881 -0.01840 2.80014 R12 2.29125 0.02207 0.00000 0.02779 0.02779 2.31905 R13 2.06528 -0.00794 0.00000 -0.01773 -0.01773 2.04755 R14 4.30210 0.01894 0.00000 -0.08506 -0.08499 4.21710 R15 2.10470 -0.00646 0.00000 -0.02043 -0.02043 2.08427 R16 2.07287 -0.00489 0.00000 -0.01231 -0.01231 2.06056 R17 2.86965 -0.00649 0.00000 -0.01771 -0.01789 2.85175 R18 2.86847 -0.00649 0.00000 -0.01782 -0.01798 2.85048 R19 2.03623 0.00411 0.00000 0.01158 0.01158 2.04782 R20 2.60245 0.00704 0.00000 0.04587 0.04585 2.64830 R21 2.03257 0.00642 0.00000 0.01639 0.01639 2.04896 R22 2.73565 -0.01752 0.00000 -0.09420 -0.09414 2.64151 R23 2.03577 0.00426 0.00000 0.01179 0.01179 2.04757 R24 2.60116 0.00704 0.00000 0.04559 0.04565 2.64681 R25 2.03259 0.00641 0.00000 0.01639 0.01639 2.04897 A1 2.11913 -0.00033 0.00000 -0.00817 -0.00979 2.10934 A2 2.00352 -0.00021 0.00000 -0.01081 -0.01733 1.98619 A3 1.63999 0.00491 0.00000 0.06333 0.06380 1.70379 A4 2.12778 -0.00025 0.00000 -0.01829 -0.02076 2.10701 A5 1.78823 -0.00393 0.00000 -0.00776 -0.00818 1.78005 A6 1.51197 0.00226 0.00000 0.08400 0.08489 1.59686 A7 2.03243 -0.00074 0.00000 0.01013 0.01044 2.04286 A8 2.14076 0.00295 0.00000 0.00160 0.00142 2.14218 A9 2.10979 -0.00221 0.00000 -0.01151 -0.01169 2.09809 A10 2.12819 0.00112 0.00000 0.00268 0.00169 2.12988 A11 2.00343 0.00044 0.00000 0.00970 0.01017 2.01360 A12 2.15156 -0.00156 0.00000 -0.01239 -0.01192 2.13964 A13 2.12811 0.00120 0.00000 0.00320 0.00220 2.13031 A14 2.15156 -0.00162 0.00000 -0.01267 -0.01220 2.13936 A15 2.00351 0.00043 0.00000 0.00947 0.00994 2.01345 A16 2.03194 -0.00079 0.00000 0.00995 0.01024 2.04218 A17 2.10903 -0.00221 0.00000 -0.01163 -0.01179 2.09724 A18 2.14200 0.00300 0.00000 0.00187 0.00170 2.14371 A19 2.12116 -0.00032 0.00000 -0.00784 -0.00942 2.11175 A20 2.12838 -0.00026 0.00000 -0.01750 -0.01982 2.10855 A21 1.78326 -0.00398 0.00000 -0.00969 -0.01010 1.77316 A22 2.00474 -0.00015 0.00000 -0.00935 -0.01590 1.98884 A23 1.63549 0.00492 0.00000 0.06447 0.06495 1.70045 A24 1.50699 0.00226 0.00000 0.08362 0.08442 1.59141 A25 1.83574 0.00184 0.00000 0.03302 0.03308 1.86882 A26 1.91061 -0.00183 0.00000 -0.01651 -0.01712 1.89349 A27 1.91122 -0.00174 0.00000 -0.01601 -0.01660 1.89462 A28 2.02779 -0.00034 0.00000 0.00005 0.00061 2.02841 A29 2.02687 -0.00037 0.00000 0.00038 0.00092 2.02779 A30 1.75013 0.00206 0.00000 -0.00581 -0.00629 1.74384 A31 1.56922 0.00205 0.00000 0.02290 0.02357 1.59279 A32 1.72188 -0.00256 0.00000 0.03165 0.03198 1.75385 A33 1.63331 0.00471 0.00000 0.07671 0.07770 1.71102 A34 2.13394 0.00233 0.00000 0.02764 0.02447 2.15842 A35 1.89068 -0.00303 0.00000 -0.02937 -0.03266 1.85803 A36 2.22834 -0.00031 0.00000 -0.03307 -0.03680 2.19154 A37 2.21866 -0.00278 0.00000 -0.03106 -0.03102 2.18764 A38 1.89734 0.00136 0.00000 0.00537 0.00500 1.90235 A39 2.16327 0.00143 0.00000 0.02291 0.02259 2.18585 A40 1.55852 0.00228 0.00000 0.02573 0.02642 1.58494 A41 1.72518 -0.00279 0.00000 0.02725 0.02747 1.75265 A42 1.62596 0.00476 0.00000 0.07791 0.07898 1.70494 A43 2.13444 0.00234 0.00000 0.02855 0.02549 2.15993 A44 1.89204 -0.00305 0.00000 -0.02928 -0.03267 1.85937 A45 2.22991 -0.00024 0.00000 -0.03182 -0.03541 2.19450 A46 1.89720 0.00141 0.00000 0.00555 0.00527 1.90247 A47 2.16322 0.00142 0.00000 0.02297 0.02261 2.18583 A48 2.21896 -0.00281 0.00000 -0.03120 -0.03120 2.18776 D1 -0.07282 0.00101 0.00000 0.07146 0.07097 -0.00185 D2 3.09090 0.00095 0.00000 0.06017 0.05963 -3.13266 D3 2.80146 -0.00217 0.00000 -0.08012 -0.07960 2.72186 D4 -0.31800 -0.00224 0.00000 -0.09141 -0.09094 -0.40894 D5 -1.94383 0.00257 0.00000 0.04106 0.04116 -1.90268 D6 1.21988 0.00250 0.00000 0.02977 0.02982 1.24970 D7 -0.00637 -0.00001 0.00000 -0.00003 0.00000 -0.00638 D8 2.86600 -0.00338 0.00000 -0.15991 -0.15907 2.70693 D9 -1.78871 -0.00325 0.00000 -0.06972 -0.06936 -1.85807 D10 -2.86158 0.00339 0.00000 0.16107 0.16025 -2.70133 D11 0.01079 0.00003 0.00000 0.00119 0.00118 0.01197 D12 1.63927 0.00016 0.00000 0.09138 0.09089 1.73016 D13 1.78410 0.00324 0.00000 0.06945 0.06910 1.85321 D14 -1.62671 -0.00012 0.00000 -0.09043 -0.08997 -1.71668 D15 0.00177 0.00001 0.00000 -0.00024 -0.00025 0.00151 D16 1.48259 0.00104 0.00000 0.01243 0.01148 1.49407 D17 -0.65836 -0.00145 0.00000 -0.02281 -0.02245 -0.68081 D18 -2.90937 -0.00177 0.00000 -0.01404 -0.01548 -2.92484 D19 -0.67109 0.00076 0.00000 0.00312 0.00310 -0.66798 D20 -2.81204 -0.00173 0.00000 -0.03211 -0.03083 -2.84287 D21 1.22014 -0.00205 0.00000 -0.02335 -0.02386 1.19628 D22 -2.79966 0.00078 0.00000 0.00363 0.00464 -2.79502 D23 1.34257 -0.00171 0.00000 -0.03160 -0.02929 1.31328 D24 -0.90843 -0.00203 0.00000 -0.02283 -0.02232 -0.93075 D25 0.07647 -0.00096 0.00000 -0.07130 -0.07129 0.00518 D26 -3.06468 -0.00089 0.00000 -0.05992 -0.05985 -3.12453 D27 -3.08683 -0.00082 0.00000 -0.06005 -0.06008 3.13627 D28 0.05521 -0.00076 0.00000 -0.04868 -0.04865 0.00656 D29 -0.00003 0.00001 0.00000 -0.00003 -0.00004 -0.00007 D30 -3.14100 0.00006 0.00000 0.01229 0.01221 -3.12879 D31 3.14107 -0.00006 0.00000 -0.01238 -0.01229 3.12878 D32 0.00010 -0.00001 0.00000 -0.00005 -0.00005 0.00005 D33 -0.07923 0.00093 0.00000 0.07121 0.07121 -0.00802 D34 3.08400 0.00084 0.00000 0.06106 0.06112 -3.13807 D35 3.06179 0.00088 0.00000 0.05986 0.05978 3.12158 D36 -0.05817 0.00079 0.00000 0.04971 0.04969 -0.00848 D37 0.08211 -0.00101 0.00000 -0.07139 -0.07092 0.01119 D38 -2.80810 0.00215 0.00000 0.07910 0.07866 -2.72944 D39 1.94471 -0.00261 0.00000 -0.04244 -0.04251 1.90220 D40 -3.08156 -0.00099 0.00000 -0.06121 -0.06071 3.14091 D41 0.31142 0.00217 0.00000 0.08928 0.08887 0.40029 D42 -1.21897 -0.00259 0.00000 -0.03226 -0.03230 -1.25126 D43 0.66782 -0.00081 0.00000 -0.00281 -0.00272 0.66510 D44 2.80767 0.00173 0.00000 0.03305 0.03183 2.83950 D45 -1.22404 0.00210 0.00000 0.02470 0.02505 -1.19899 D46 -1.48549 -0.00108 0.00000 -0.01188 -0.01082 -1.49632 D47 0.65435 0.00146 0.00000 0.02398 0.02373 0.67808 D48 2.90584 0.00183 0.00000 0.01563 0.01694 2.92278 D49 2.79560 -0.00083 0.00000 -0.00339 -0.00438 2.79122 D50 -1.34774 0.00171 0.00000 0.03247 0.03018 -1.31756 D51 0.90374 0.00208 0.00000 0.02411 0.02339 0.92713 D52 -3.02930 0.00148 0.00000 -0.04346 -0.04418 -3.07348 D53 -1.28057 0.00001 0.00000 0.01192 0.01349 -1.26708 D54 1.61775 -0.00410 0.00000 -0.13129 -0.13170 1.48605 D55 -0.95405 0.00227 0.00000 -0.01290 -0.01368 -0.96773 D56 0.79468 0.00080 0.00000 0.04248 0.04399 0.83867 D57 -2.59019 -0.00331 0.00000 -0.10073 -0.10120 -2.69139 D58 1.24524 0.00313 0.00000 -0.01669 -0.01680 1.22844 D59 2.99397 0.00166 0.00000 0.03868 0.04087 3.03484 D60 -0.39090 -0.00245 0.00000 -0.10453 -0.10432 -0.49522 D61 3.03961 -0.00160 0.00000 0.04143 0.04215 3.08176 D62 1.29376 0.00002 0.00000 -0.01020 -0.01178 1.28198 D63 -1.61872 0.00416 0.00000 0.13193 0.13232 -1.48640 D64 0.96452 -0.00243 0.00000 0.01026 0.01104 0.97557 D65 -0.78132 -0.00081 0.00000 -0.04137 -0.04289 -0.82422 D66 2.58938 0.00333 0.00000 0.10076 0.10121 2.69059 D67 -1.23539 -0.00331 0.00000 0.01428 0.01437 -1.22102 D68 -2.98124 -0.00169 0.00000 -0.03736 -0.03957 -3.02080 D69 0.38946 0.00244 0.00000 0.10477 0.10454 0.49400 D70 1.72140 -0.00190 0.00000 -0.00972 -0.00934 1.71206 D71 -1.32749 -0.00212 0.00000 0.02139 0.02259 -1.30489 D72 -2.97192 0.00162 0.00000 0.03793 0.03649 -2.93543 D73 0.26238 0.00140 0.00000 0.06905 0.06842 0.33080 D74 -0.09059 -0.00234 0.00000 -0.10429 -0.10119 -0.19178 D75 -3.13948 -0.00256 0.00000 -0.07317 -0.06926 3.07445 D76 -0.00276 -0.00002 0.00000 0.00016 0.00017 -0.00259 D77 3.05097 0.00002 0.00000 -0.03258 -0.03457 3.01641 D78 -3.05525 0.00004 0.00000 0.03353 0.03555 -3.01971 D79 -0.00152 0.00008 0.00000 0.00079 0.00081 -0.00071 D80 1.31797 0.00245 0.00000 -0.01792 -0.01917 1.29880 D81 -1.73219 0.00213 0.00000 0.01258 0.01216 -1.72003 D82 -0.25824 -0.00136 0.00000 -0.06935 -0.06873 -0.32697 D83 2.97479 -0.00169 0.00000 -0.03885 -0.03740 2.93738 D84 3.12865 0.00266 0.00000 0.07254 0.06871 -3.08583 D85 0.07849 0.00234 0.00000 0.10304 0.10003 0.17852 Item Value Threshold Converged? Maximum Force 0.022068 0.000450 NO RMS Force 0.004775 0.000300 NO Maximum Displacement 0.180382 0.001800 NO RMS Displacement 0.048353 0.001200 NO Predicted change in Energy=-7.546111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112852 -0.701362 -0.938904 2 6 0 1.199436 -1.456302 -0.268301 3 6 0 2.273508 -0.658123 0.389939 4 6 0 2.265723 0.684518 0.388034 5 6 0 1.182508 1.469083 -0.272532 6 6 0 0.108085 0.700218 -0.943429 7 1 0 -0.389354 -1.259224 -1.720489 8 1 0 3.064601 -1.238617 0.858586 9 1 0 3.050197 1.275221 0.855066 10 1 0 -0.406700 1.250951 -1.721697 11 8 0 1.242753 -2.682334 -0.251046 12 8 0 1.211961 2.695809 -0.256298 13 6 0 -1.088412 -0.006105 1.384662 14 1 0 -1.715469 -0.015867 2.291963 15 1 0 -0.048950 0.002611 1.713934 16 6 0 -1.499820 -1.162073 0.506134 17 1 0 -1.273402 -2.197714 0.730847 18 6 0 -2.583681 -0.712355 -0.260011 19 1 0 -3.231404 -1.341480 -0.860250 20 6 0 -1.520754 1.147907 0.514812 21 1 0 -1.303250 2.185408 0.739119 22 6 0 -2.594747 0.685424 -0.256169 23 1 0 -3.251962 1.307498 -0.853442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483343 0.000000 3 C 2.536952 1.491309 0.000000 4 C 2.883796 2.480091 1.342665 0.000000 5 C 2.509790 2.925437 2.480757 1.491726 0.000000 6 C 1.401595 2.509466 2.883057 2.535437 1.481769 7 H 1.083649 2.161467 3.450516 3.908124 3.465687 8 H 3.497490 2.190001 1.087397 2.134964 3.486164 9 H 3.969030 3.485468 2.134809 1.087405 2.190279 10 H 2.166617 3.467168 3.909871 3.451617 2.161769 11 O 2.382031 1.226918 2.360243 3.576392 4.151909 12 O 3.635212 4.152148 3.576781 2.360269 1.227187 13 C 2.706543 3.173264 3.566105 3.566574 3.174831 14 H 3.775071 4.138414 4.465661 4.468263 4.144874 15 H 2.749419 2.759737 2.753786 2.753310 2.759180 16 C 2.213843 2.823526 3.808605 4.195612 3.837211 17 H 2.636065 2.768197 3.881640 4.577137 4.525888 18 C 2.780703 3.855580 4.900782 5.088019 4.352357 19 H 3.405875 4.471680 5.686299 5.990098 5.265671 20 C 2.863871 3.846376 4.204018 3.816833 2.833848 21 H 3.626919 4.532149 4.582662 3.887608 2.777688 22 C 3.117755 4.356944 5.091412 4.902975 3.857725 23 H 3.919796 5.272184 5.995038 5.689834 4.475276 6 7 8 9 10 6 C 0.000000 7 H 2.165797 0.000000 8 H 3.968290 4.310668 0.000000 9 H 3.495888 4.988727 2.513882 0.000000 10 H 1.083519 2.510235 4.990566 4.311663 0.000000 11 O 3.634353 2.616921 2.575798 4.489163 4.511568 12 O 2.381822 4.511136 4.489426 2.575327 2.618220 13 C 2.711182 3.420665 4.363870 4.364671 3.419707 14 H 3.782313 4.405030 5.137973 5.142291 4.407627 15 H 2.751889 3.674692 3.459258 3.458598 3.672860 16 C 2.855647 2.490064 4.578649 5.173472 3.461333 17 H 3.620734 2.769721 4.444598 5.547090 4.319657 18 C 3.115771 2.692050 5.781981 6.077371 3.275720 19 H 3.915053 2.970526 6.527224 7.017688 3.929598 20 C 2.231594 3.474323 5.180653 4.585365 2.500742 21 H 2.651155 4.330169 5.551247 4.449088 2.780760 22 C 2.788879 3.284760 6.080529 5.783433 2.693537 23 H 3.415671 3.941365 7.022301 6.529721 2.975329 11 12 13 14 15 11 O 0.000000 12 O 5.378234 0.000000 13 C 3.907950 3.909579 0.000000 14 H 4.725253 4.734625 1.102946 0.000000 15 H 3.569113 3.567216 1.090402 1.764014 0.000000 16 C 3.225868 4.776852 1.509083 2.132951 2.218174 17 H 2.744086 5.576563 2.294524 2.719000 2.703178 18 C 4.303777 5.101225 2.332289 2.784144 3.291276 19 H 4.710318 6.033901 3.378649 3.740555 4.308250 20 C 4.784794 3.233937 1.508411 2.133201 2.217161 21 H 5.581887 2.752754 2.294692 2.725226 2.699655 22 C 5.105705 4.304959 2.332292 2.785303 3.290687 23 H 6.040207 4.712813 3.378700 3.742416 4.307370 16 17 18 19 20 16 C 0.000000 17 H 1.083657 0.000000 18 C 1.401420 2.214706 0.000000 19 H 2.213046 2.664300 1.084264 0.000000 20 C 2.310091 3.361701 2.278320 3.318760 0.000000 21 H 3.361331 4.383231 3.321866 4.326048 1.083526 22 C 2.278863 3.321542 1.397829 2.208753 1.400629 23 H 3.319221 4.325642 2.208747 2.649066 2.212390 21 22 23 21 H 0.000000 22 C 2.215516 0.000000 23 H 2.665419 1.084270 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 0.111764 -0.701531 -0.931443 2 6 0 1.184617 -1.460662 -0.243683 3 6 0 2.250718 -0.666633 0.432297 4 6 0 2.247768 0.676028 0.430944 5 6 0 1.178227 1.464767 -0.246711 6 6 0 0.112086 0.700059 -0.935337 7 1 0 -0.379688 -1.257238 -1.721354 8 1 0 3.032021 -1.250169 0.913422 9 1 0 3.026671 1.263706 0.910939 10 1 0 -0.388031 1.252983 -1.721576 11 8 0 1.223261 -2.686848 -0.226347 12 8 0 1.211802 2.691372 -0.229382 13 6 0 -1.124544 -0.003010 1.372681 14 1 0 -1.766269 -0.010928 2.269685 15 1 0 -0.090536 0.001832 1.718776 16 6 0 -1.525778 -1.157102 0.487010 17 1 0 -1.306742 -2.193648 0.714844 18 6 0 -2.595450 -0.703158 -0.296389 19 1 0 -3.235596 -1.329688 -0.907374 20 6 0 -1.538585 1.152935 0.496515 21 1 0 -1.321038 2.189548 0.724844 22 6 0 -2.601576 0.694650 -0.292021 23 1 0 -3.246785 1.319343 -0.899562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1332404 0.9023062 0.5936289 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 769.9066363599 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= 215 RedAO= T EigKep= 5.55D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jr814\Desktop\3rd year computational lab\Exercise2\eXo_opt+freq_as_TS_unfreeze_endo_JiajunREN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000254 0.005414 0.001786 Ang= -0.65 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.525526185 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0092 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 0.000020073 -0.005096815 -0.000559180 2 6 0.000751340 0.002016896 -0.000740577 3 6 0.000087259 -0.001567560 -0.000026899 4 6 0.000056432 0.001570914 -0.000024978 5 6 0.000827479 -0.002052753 -0.000715289 6 6 -0.000369226 0.005220292 -0.000258330 7 1 0.001292804 0.000367343 -0.000825864 8 1 -0.000330106 0.000220324 0.000534920 9 1 -0.000334361 -0.000223540 0.000546398 10 1 0.001329123 -0.000354859 -0.000878658 11 8 0.000828830 -0.001521987 -0.000969540 12 8 0.000826543 0.001544826 -0.001019175 13 6 0.001331639 0.000042288 0.001157648 14 1 -0.000725869 0.000008917 -0.000757707 15 1 -0.000174019 -0.000022423 0.000002807 16 6 0.001231714 -0.000193463 0.001984518 17 1 -0.001583886 -0.000546293 0.000626413 18 6 -0.002614067 -0.002496419 0.000454913 19 1 0.000166049 -0.000488477 -0.000654323 20 6 0.001522658 0.000018303 0.001717962 21 1 -0.001668886 0.000552691 0.000672967 22 6 -0.002624961 0.002509168 0.000382797 23 1 0.000153438 0.000492628 -0.000650825 ------------------------------------------------------------------- Cartesian Forces: Max 0.005220292 RMS 0.001389007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004278201 RMS 0.000765797 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 --- -0.01374 0.00393 0.00600 0.00647 0.00925 Eigenvalues --- 0.01114 0.01214 0.01294 0.01525 0.01815 Eigenvalues --- 0.01976 0.02130 0.02140 0.02896 0.03128 Eigenvalues --- 0.03201 0.03683 0.03762 0.03817 0.04145 Eigenvalues --- 0.04561 0.04759 0.05279 0.05469 0.05619 Eigenvalues --- 0.06648 0.07549 0.07730 0.08194 0.08599 Eigenvalues --- 0.10189 0.10369 0.10908 0.11711 0.14248 Eigenvalues --- 0.15280 0.15650 0.17128 0.19843 0.21054 Eigenvalues --- 0.22212 0.23804 0.25514 0.28053 0.28611 Eigenvalues --- 0.29585 0.30579 0.31089 0.34106 0.34577 Eigenvalues --- 0.34659 0.35019 0.35072 0.38061 0.38420 Eigenvalues --- 0.38544 0.38691 0.39726 0.44610 0.46702 Eigenvalues --- 0.59551 0.88787 0.88995 Eigenvectors required to have negative eigenvalues: R4 R14 D10 D8 D60 1 -0.51527 -0.51122 0.18978 -0.18738 -0.16059 D69 D54 D63 D4 D41 1 0.16055 -0.13957 0.13930 -0.13569 0.13222 RFO step: Lambda0=7.272346251D-05 Lambda=-1.68888450D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03527815 RMS(Int)= 0.00085367 Iteration 2 RMS(Cart)= 0.00110811 RMS(Int)= 0.00026228 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00026228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80311 0.00023 0.00000 -0.00186 -0.00195 2.80116 R2 2.64863 0.00428 0.00000 0.01298 0.01281 2.66145 R3 2.04780 -0.00019 0.00000 0.00071 0.00071 2.04851 R4 4.18356 0.00350 0.00000 0.02348 0.02350 4.20706 R5 2.81816 -0.00001 0.00000 -0.00155 -0.00144 2.81672 R6 2.31854 0.00154 0.00000 0.00229 0.00229 2.32083 R7 2.53727 0.00125 0.00000 0.00256 0.00275 2.54001 R8 2.05488 -0.00013 0.00000 -0.00036 -0.00036 2.05452 R9 2.81895 -0.00002 0.00000 -0.00190 -0.00181 2.81714 R10 2.05490 -0.00013 0.00000 -0.00037 -0.00037 2.05453 R11 2.80014 0.00024 0.00000 -0.00066 -0.00077 2.79937 R12 2.31905 0.00155 0.00000 0.00213 0.00213 2.32118 R13 2.04755 -0.00018 0.00000 0.00080 0.00080 2.04835 R14 4.21710 0.00331 0.00000 0.01072 0.01071 4.22781 R15 2.08427 -0.00021 0.00000 -0.00061 -0.00061 2.08365 R16 2.06056 -0.00017 0.00000 -0.00130 -0.00130 2.05926 R17 2.85175 0.00084 0.00000 0.00070 0.00050 2.85226 R18 2.85048 0.00084 0.00000 0.00115 0.00099 2.85147 R19 2.04782 0.00032 0.00000 0.00183 0.00183 2.04965 R20 2.64830 0.00200 0.00000 0.00594 0.00600 2.65430 R21 2.04896 0.00055 0.00000 0.00124 0.00124 2.05021 R22 2.64151 0.00289 0.00000 0.01127 0.01149 2.65300 R23 2.04757 0.00033 0.00000 0.00192 0.00192 2.04948 R24 2.64681 0.00198 0.00000 0.00645 0.00653 2.65334 R25 2.04897 0.00055 0.00000 0.00123 0.00123 2.05021 A1 2.10934 -0.00044 0.00000 -0.00203 -0.00272 2.10662 A2 1.98619 0.00004 0.00000 -0.00556 -0.00574 1.98044 A3 1.70379 0.00079 0.00000 0.01363 0.01391 1.71770 A4 2.10701 -0.00001 0.00000 -0.00919 -0.00925 2.09776 A5 1.78005 -0.00041 0.00000 -0.00327 -0.00324 1.77681 A6 1.59686 0.00068 0.00000 0.03039 0.03037 1.62723 A7 2.04286 0.00021 0.00000 0.00309 0.00197 2.04483 A8 2.14218 0.00006 0.00000 -0.00330 -0.00274 2.13944 A9 2.09809 -0.00027 0.00000 0.00018 0.00074 2.09883 A10 2.12988 0.00024 0.00000 -0.00027 -0.00113 2.12875 A11 2.01360 0.00008 0.00000 0.00217 0.00257 2.01618 A12 2.13964 -0.00031 0.00000 -0.00200 -0.00159 2.13805 A13 2.13031 0.00023 0.00000 -0.00032 -0.00119 2.12912 A14 2.13936 -0.00031 0.00000 -0.00190 -0.00149 2.13787 A15 2.01345 0.00008 0.00000 0.00211 0.00253 2.01598 A16 2.04218 0.00022 0.00000 0.00357 0.00240 2.04458 A17 2.09724 -0.00026 0.00000 0.00049 0.00107 2.09831 A18 2.14371 0.00003 0.00000 -0.00409 -0.00351 2.14020 A19 2.11175 -0.00046 0.00000 -0.00311 -0.00390 2.10784 A20 2.10855 -0.00001 0.00000 -0.00966 -0.00987 2.09869 A21 1.77316 -0.00038 0.00000 -0.00073 -0.00068 1.77248 A22 1.98884 0.00005 0.00000 -0.00665 -0.00700 1.98184 A23 1.70045 0.00080 0.00000 0.01599 0.01627 1.71672 A24 1.59141 0.00068 0.00000 0.03361 0.03364 1.62505 A25 1.86882 0.00042 0.00000 0.00829 0.00835 1.87718 A26 1.89349 -0.00055 0.00000 -0.00889 -0.00895 1.88454 A27 1.89462 -0.00054 0.00000 -0.00935 -0.00940 1.88522 A28 2.02841 -0.00003 0.00000 0.00301 0.00290 2.03131 A29 2.02779 -0.00003 0.00000 0.00342 0.00331 2.03110 A30 1.74384 0.00062 0.00000 0.00112 0.00133 1.74517 A31 1.59279 0.00006 0.00000 0.00310 0.00308 1.59587 A32 1.75385 0.00020 0.00000 0.02975 0.02986 1.78371 A33 1.71102 0.00053 0.00000 -0.00094 -0.00098 1.71004 A34 2.15842 0.00029 0.00000 0.00003 -0.00047 2.15795 A35 1.85803 0.00001 0.00000 0.00072 0.00064 1.85866 A36 2.19154 -0.00060 0.00000 -0.01492 -0.01501 2.17653 A37 2.18764 -0.00013 0.00000 -0.00179 -0.00179 2.18585 A38 1.90235 -0.00034 0.00000 -0.00233 -0.00236 1.89999 A39 2.18585 0.00047 0.00000 0.00333 0.00333 2.18918 A40 1.58494 0.00012 0.00000 0.00609 0.00606 1.59100 A41 1.75265 0.00016 0.00000 0.03127 0.03142 1.78407 A42 1.70494 0.00056 0.00000 0.00158 0.00152 1.70646 A43 2.15993 0.00029 0.00000 -0.00028 -0.00095 2.15898 A44 1.85937 0.00003 0.00000 0.00023 0.00013 1.85951 A45 2.19450 -0.00062 0.00000 -0.01630 -0.01649 2.17801 A46 1.90247 -0.00036 0.00000 -0.00240 -0.00242 1.90005 A47 2.18583 0.00049 0.00000 0.00336 0.00334 2.18917 A48 2.18776 -0.00012 0.00000 -0.00178 -0.00178 2.18598 D1 -0.00185 0.00069 0.00000 0.07556 0.07551 0.07365 D2 -3.13266 0.00068 0.00000 0.07878 0.07875 -3.05391 D3 2.72186 -0.00032 0.00000 0.03215 0.03207 2.75393 D4 -0.40894 -0.00032 0.00000 0.03536 0.03532 -0.37363 D5 -1.90268 0.00080 0.00000 0.07101 0.07097 -1.83171 D6 1.24970 0.00079 0.00000 0.07422 0.07421 1.32392 D7 -0.00638 0.00003 0.00000 0.00349 0.00347 -0.00291 D8 2.70693 -0.00110 0.00000 -0.05153 -0.05148 2.65545 D9 -1.85807 -0.00052 0.00000 -0.01447 -0.01454 -1.87261 D10 -2.70133 0.00110 0.00000 0.04887 0.04882 -2.65251 D11 0.01197 -0.00003 0.00000 -0.00614 -0.00613 0.00585 D12 1.73016 0.00055 0.00000 0.03092 0.03081 1.76097 D13 1.85321 0.00055 0.00000 0.01721 0.01728 1.87048 D14 -1.71668 -0.00058 0.00000 -0.03780 -0.03766 -1.75434 D15 0.00151 0.00000 0.00000 -0.00074 -0.00073 0.00078 D16 1.49407 -0.00007 0.00000 0.00392 0.00342 1.49749 D17 -0.68081 -0.00041 0.00000 -0.00144 -0.00191 -0.68273 D18 -2.92484 -0.00002 0.00000 0.00507 0.00447 -2.92037 D19 -0.66798 0.00024 0.00000 0.00237 0.00248 -0.66550 D20 -2.84287 -0.00010 0.00000 -0.00300 -0.00285 -2.84572 D21 1.19628 0.00030 0.00000 0.00351 0.00354 1.19982 D22 -2.79502 0.00014 0.00000 0.00432 0.00436 -2.79066 D23 1.31328 -0.00020 0.00000 -0.00104 -0.00097 1.31231 D24 -0.93075 0.00020 0.00000 0.00546 0.00541 -0.92534 D25 0.00518 -0.00071 0.00000 -0.07811 -0.07814 -0.07296 D26 -3.12453 -0.00063 0.00000 -0.06860 -0.06858 3.09007 D27 3.13627 -0.00070 0.00000 -0.08126 -0.08133 3.05494 D28 0.00656 -0.00062 0.00000 -0.07175 -0.07177 -0.06521 D29 -0.00007 0.00000 0.00000 -0.00028 -0.00026 -0.00033 D30 -3.12879 0.00008 0.00000 0.01009 0.01013 -3.11867 D31 3.12878 -0.00008 0.00000 -0.01044 -0.01046 3.11831 D32 0.00005 0.00000 0.00000 -0.00008 -0.00007 -0.00002 D33 -0.00802 0.00072 0.00000 0.08005 0.08010 0.07209 D34 -3.13807 0.00072 0.00000 0.08309 0.08316 -3.05491 D35 3.12158 0.00064 0.00000 0.07036 0.07037 -3.09124 D36 -0.00848 0.00064 0.00000 0.07339 0.07342 0.06495 D37 0.01119 -0.00073 0.00000 -0.08074 -0.08068 -0.06949 D38 -2.72944 0.00033 0.00000 -0.02847 -0.02842 -2.75786 D39 1.90220 -0.00080 0.00000 -0.07186 -0.07183 1.83037 D40 3.14091 -0.00073 0.00000 -0.08383 -0.08378 3.05713 D41 0.40029 0.00033 0.00000 -0.03156 -0.03152 0.36876 D42 -1.25126 -0.00080 0.00000 -0.07495 -0.07494 -1.32620 D43 0.66510 -0.00024 0.00000 -0.00097 -0.00109 0.66401 D44 2.83950 0.00010 0.00000 0.00466 0.00450 2.84400 D45 -1.19899 -0.00032 0.00000 -0.00218 -0.00221 -1.20120 D46 -1.49632 0.00009 0.00000 -0.00280 -0.00226 -1.49857 D47 0.67808 0.00043 0.00000 0.00283 0.00333 0.68142 D48 2.92278 0.00001 0.00000 -0.00401 -0.00337 2.91941 D49 2.79122 -0.00013 0.00000 -0.00250 -0.00254 2.78869 D50 -1.31756 0.00021 0.00000 0.00313 0.00305 -1.31451 D51 0.92713 -0.00021 0.00000 -0.00371 -0.00365 0.92348 D52 -3.07348 -0.00014 0.00000 -0.01717 -0.01720 -3.09067 D53 -1.26708 0.00019 0.00000 0.02113 0.02121 -1.24587 D54 1.48605 -0.00071 0.00000 -0.01718 -0.01715 1.46890 D55 -0.96773 -0.00003 0.00000 -0.01115 -0.01123 -0.97896 D56 0.83867 0.00030 0.00000 0.02715 0.02717 0.86584 D57 -2.69139 -0.00060 0.00000 -0.01116 -0.01119 -2.70257 D58 1.22844 0.00036 0.00000 -0.00433 -0.00442 1.22402 D59 3.03484 0.00070 0.00000 0.03397 0.03398 3.06882 D60 -0.49522 -0.00021 0.00000 -0.00434 -0.00438 -0.49960 D61 3.08176 0.00010 0.00000 0.01387 0.01391 3.09567 D62 1.28198 -0.00022 0.00000 -0.02827 -0.02836 1.25362 D63 -1.48640 0.00073 0.00000 0.01737 0.01733 -1.46907 D64 0.97557 -0.00001 0.00000 0.00791 0.00801 0.98358 D65 -0.82422 -0.00034 0.00000 -0.03422 -0.03426 -0.85847 D66 2.69059 0.00061 0.00000 0.01141 0.01144 2.70203 D67 -1.22102 -0.00041 0.00000 0.00138 0.00148 -1.21954 D68 -3.02080 -0.00073 0.00000 -0.04076 -0.04079 -3.06160 D69 0.49400 0.00021 0.00000 0.00488 0.00491 0.49891 D70 1.71206 -0.00024 0.00000 -0.00790 -0.00792 1.70414 D71 -1.30489 -0.00026 0.00000 -0.00151 -0.00148 -1.30638 D72 -2.93543 -0.00001 0.00000 -0.00480 -0.00487 -2.94029 D73 0.33080 -0.00003 0.00000 0.00160 0.00157 0.33237 D74 -0.19178 -0.00068 0.00000 -0.03966 -0.03952 -0.23130 D75 3.07445 -0.00070 0.00000 -0.03326 -0.03308 3.04136 D76 -0.00259 0.00000 0.00000 0.00109 0.00109 -0.00150 D77 3.01641 -0.00001 0.00000 -0.00616 -0.00624 3.01016 D78 -3.01971 0.00003 0.00000 0.00793 0.00800 -3.01171 D79 -0.00071 0.00002 0.00000 0.00068 0.00067 -0.00004 D80 1.29880 0.00033 0.00000 0.00370 0.00369 1.30248 D81 -1.72003 0.00029 0.00000 0.01052 0.01055 -1.70948 D82 -0.32697 0.00003 0.00000 -0.00323 -0.00319 -0.33016 D83 2.93738 -0.00001 0.00000 0.00359 0.00368 2.94106 D84 -3.08583 0.00075 0.00000 0.03905 0.03880 -3.04703 D85 0.17852 0.00071 0.00000 0.04587 0.04566 0.22419 Item Value Threshold Converged? Maximum Force 0.004278 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.204048 0.001800 NO RMS Displacement 0.035247 0.001200 NO Predicted change in Energy=-9.105602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111865 -0.703862 -0.949092 2 6 0 1.215472 -1.454618 -0.304371 3 6 0 2.250663 -0.658881 0.414591 4 6 0 2.243019 0.685214 0.413356 5 6 0 1.199166 1.468379 -0.307347 6 6 0 0.105635 0.704499 -0.951642 7 1 0 -0.375210 -1.252638 -1.747031 8 1 0 3.019675 -1.238224 0.919565 9 1 0 3.005462 1.274040 0.917330 10 1 0 -0.390625 1.246862 -1.748195 11 8 0 1.303169 -2.678394 -0.359024 12 8 0 1.273887 2.693127 -0.363664 13 6 0 -1.081084 -0.006250 1.394661 14 1 0 -1.718259 -0.013941 2.294508 15 1 0 -0.043270 0.001451 1.726866 16 6 0 -1.496723 -1.163738 0.519675 17 1 0 -1.296400 -2.201934 0.761403 18 6 0 -2.589251 -0.716216 -0.241245 19 1 0 -3.236454 -1.348803 -0.839592 20 6 0 -1.515190 1.148168 0.525320 21 1 0 -1.326424 2.188273 0.767753 22 6 0 -2.599513 0.687653 -0.238631 23 1 0 -3.255889 1.312926 -0.834667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482311 0.000000 3 C 2.536949 1.490546 0.000000 4 C 2.885760 2.479892 1.344117 0.000000 5 C 2.512506 2.923044 2.480338 1.490768 0.000000 6 C 1.408377 2.512465 2.885575 2.536139 1.481363 7 H 1.084022 2.156926 3.452589 3.908665 3.457641 8 H 3.497539 2.190889 1.087206 2.135195 3.485007 9 H 3.970960 3.484564 2.135099 1.087210 2.190961 10 H 2.167115 3.458637 3.909720 3.453090 2.156977 11 O 2.380370 1.228131 2.361072 3.576835 4.148399 12 O 3.637657 4.148580 3.577111 2.361077 1.228316 13 C 2.720839 3.202912 3.533695 3.534224 3.204825 14 H 3.787649 4.175704 4.438737 4.440639 4.180705 15 H 2.771693 2.798302 2.724011 2.723961 2.798848 16 C 2.226279 2.849502 3.782701 4.173200 3.857437 17 H 2.674551 2.829109 3.883678 4.580857 4.565225 18 C 2.792352 3.876227 4.884483 5.073789 4.373663 19 H 3.411625 4.485232 5.670752 5.977602 5.281527 20 C 2.872492 3.862563 4.178437 3.788271 2.857201 21 H 3.657961 4.569610 4.585473 3.889178 2.837726 22 C 3.129319 4.375815 5.075832 4.886227 3.878688 23 H 3.927123 5.285223 5.980869 5.673585 4.488847 6 7 8 9 10 6 C 0.000000 7 H 2.166619 0.000000 8 H 3.970795 4.316965 0.000000 9 H 3.496631 4.991178 2.512305 0.000000 10 H 1.083942 2.499548 4.992269 4.317311 0.000000 11 O 3.637203 2.603133 2.579781 4.488720 4.495150 12 O 2.380162 4.494695 4.488872 2.579361 2.603692 13 C 2.723712 3.452821 4.308097 4.308926 3.453197 14 H 3.792129 4.435335 5.083047 5.086164 4.437983 15 H 2.773239 3.708219 3.401495 3.401412 3.707797 16 C 2.867513 2.530544 4.534679 5.135227 3.489653 17 H 3.653434 2.835842 4.425185 5.532877 4.360356 18 C 3.128179 2.730773 5.751523 6.050143 3.310367 19 H 3.924050 3.003234 6.499694 6.994827 3.957496 20 C 2.237260 3.496713 5.139581 4.539362 2.538358 21 H 2.684902 4.366786 5.536471 4.429834 2.844639 22 C 2.797588 3.314743 6.051917 5.752899 2.733256 23 H 3.418145 3.963943 6.997743 6.501963 3.008095 11 12 13 14 15 11 O 0.000000 12 O 5.371602 0.000000 13 C 3.987534 3.990518 0.000000 14 H 4.823854 4.831877 1.102623 0.000000 15 H 3.653136 3.653812 1.089714 1.768627 0.000000 16 C 3.302376 4.830318 1.509349 2.126298 2.219797 17 H 2.870563 5.642143 2.295301 2.704754 2.712445 18 C 4.360613 5.153876 2.335553 2.771617 3.297048 19 H 4.754676 6.075104 3.382301 3.729525 4.313504 20 C 4.834024 3.310006 1.508934 2.126443 2.219283 21 H 5.645249 2.880382 2.295461 2.708185 2.710825 22 C 5.155162 4.363576 2.335546 2.772298 3.296730 23 H 6.077984 4.758747 3.382294 3.730499 4.313043 16 17 18 19 20 16 C 0.000000 17 H 1.084626 0.000000 18 C 1.404597 2.210005 0.000000 19 H 2.215519 2.656093 1.084923 0.000000 20 C 2.311986 3.365529 2.284110 3.325748 0.000000 21 H 3.365490 4.390315 3.323984 4.329282 1.084540 22 C 2.284474 3.323836 1.403909 2.216754 1.404084 23 H 3.326075 4.329120 2.216749 2.661805 2.215117 21 22 23 21 H 0.000000 22 C 2.210301 0.000000 23 H 2.656468 1.084922 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 0.114367 -0.704151 -0.925580 2 6 0 1.193647 -1.460978 -0.247632 3 6 0 2.210291 -0.671015 0.503446 4 6 0 2.209672 0.673102 0.502874 5 6 0 1.192628 1.462065 -0.249156 6 6 0 0.115537 0.704224 -0.927381 7 1 0 -0.350709 -1.249975 -1.738529 8 1 0 2.960341 -1.254617 1.031509 9 1 0 2.959257 1.257688 1.030516 10 1 0 -0.353094 1.249572 -1.738498 11 8 0 1.276628 -2.685167 -0.300372 12 8 0 1.275414 2.686435 -0.302323 13 6 0 -1.146664 -0.001519 1.380731 14 1 0 -1.811323 -0.006344 2.260494 15 1 0 -0.119565 0.000602 1.744791 16 6 0 -1.541126 -1.156379 0.492569 17 1 0 -1.353752 -2.195729 0.739666 18 6 0 -2.607324 -0.702781 -0.301384 19 1 0 -3.239043 -1.331680 -0.919830 20 6 0 -1.547746 1.155588 0.499187 21 1 0 -1.361145 2.194572 0.748022 22 6 0 -2.610368 0.701121 -0.298150 23 1 0 -3.244789 1.330111 -0.913728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1245846 0.8908189 0.5914485 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.7421897751 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= 215 RedAO= T EigKep= 5.83D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jr814\Desktop\3rd year computational lab\Exercise2\eXo_opt+freq_as_TS_unfreeze_endo_JiajunREN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000090 0.003871 0.000811 Ang= -0.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.526461545 A.U. after 14 cycles NFock= 14 Conv=0.39D-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 0.000342379 -0.000625040 -0.000756677 2 6 0.000087000 -0.000184113 -0.000038023 3 6 0.000076921 0.000090747 0.000234369 4 6 0.000090734 -0.000078035 0.000247034 5 6 0.000083854 0.000219017 -0.000019399 6 6 0.000221778 0.000658667 -0.000625539 7 1 -0.000102594 0.000079843 0.000185895 8 1 -0.000022410 0.000065223 0.000091525 9 1 -0.000018919 -0.000068278 0.000093876 10 1 -0.000121466 -0.000077302 0.000175324 11 8 0.000413857 0.000379599 -0.000286932 12 8 0.000425297 -0.000405869 -0.000291881 13 6 -0.000001989 0.000005789 -0.000292135 14 1 0.000086840 0.000011304 0.000001782 15 1 0.000008621 -0.000004614 0.000076913 16 6 -0.000869618 -0.000023965 0.000564181 17 1 -0.000040392 0.000063102 -0.000077780 18 6 -0.000055529 0.002668343 0.000272574 19 1 0.000083915 0.000028486 -0.000067615 20 6 -0.000710063 -0.000063120 0.000429707 21 1 -0.000053836 -0.000047557 -0.000054326 22 6 -0.000013423 -0.002665165 0.000213458 23 1 0.000089044 -0.000027064 -0.000076330 ------------------------------------------------------------------- Cartesian Forces: Max 0.002668343 RMS 0.000530461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002227966 RMS 0.000252583 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 --- -0.01319 0.00392 0.00536 0.00600 0.00925 Eigenvalues --- 0.01121 0.01214 0.01292 0.01524 0.01812 Eigenvalues --- 0.01976 0.02130 0.02144 0.02898 0.03127 Eigenvalues --- 0.03195 0.03681 0.03760 0.03810 0.04147 Eigenvalues --- 0.04542 0.04750 0.05276 0.05439 0.05590 Eigenvalues --- 0.06644 0.07508 0.07712 0.08177 0.08588 Eigenvalues --- 0.10185 0.10363 0.10900 0.11708 0.14247 Eigenvalues --- 0.15272 0.15631 0.17072 0.19830 0.21050 Eigenvalues --- 0.22201 0.23719 0.25510 0.28040 0.28602 Eigenvalues --- 0.29576 0.30578 0.31050 0.34106 0.34576 Eigenvalues --- 0.34658 0.35019 0.35069 0.38060 0.38420 Eigenvalues --- 0.38544 0.38691 0.39725 0.44576 0.46707 Eigenvalues --- 0.59536 0.88788 0.88984 Eigenvectors required to have negative eigenvalues: R4 R14 D10 D8 D60 1 -0.51916 -0.51300 0.18518 -0.18188 -0.16226 D69 D4 D41 D54 D63 1 0.16195 -0.14928 0.14458 -0.14065 0.14028 RFO step: Lambda0=2.993966163D-05 Lambda=-1.73552279D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01491510 RMS(Int)= 0.00018962 Iteration 2 RMS(Cart)= 0.00024008 RMS(Int)= 0.00005621 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80116 0.00035 0.00000 0.00043 0.00041 2.80157 R2 2.66145 0.00027 0.00000 0.00701 0.00696 2.66840 R3 2.04851 -0.00013 0.00000 -0.00035 -0.00035 2.04816 R4 4.20706 0.00090 0.00000 -0.01560 -0.01560 4.19146 R5 2.81672 0.00017 0.00000 0.00038 0.00041 2.81713 R6 2.32083 -0.00034 0.00000 -0.00030 -0.00030 2.32053 R7 2.54001 -0.00021 0.00000 -0.00021 -0.00017 2.53985 R8 2.05452 -0.00001 0.00000 -0.00001 -0.00001 2.05451 R9 2.81714 0.00017 0.00000 0.00017 0.00019 2.81733 R10 2.05453 -0.00001 0.00000 -0.00002 -0.00002 2.05451 R11 2.79937 0.00037 0.00000 0.00140 0.00138 2.80075 R12 2.32118 -0.00037 0.00000 -0.00048 -0.00048 2.32070 R13 2.04835 -0.00011 0.00000 -0.00027 -0.00027 2.04809 R14 4.22781 0.00076 0.00000 -0.02688 -0.02688 4.20093 R15 2.08365 -0.00005 0.00000 -0.00013 -0.00013 2.08353 R16 2.05926 0.00003 0.00000 -0.00027 -0.00027 2.05899 R17 2.85226 -0.00033 0.00000 -0.00050 -0.00053 2.85172 R18 2.85147 -0.00034 0.00000 -0.00006 -0.00008 2.85139 R19 2.04965 -0.00009 0.00000 0.00000 0.00000 2.04965 R20 2.65430 0.00001 0.00000 0.00477 0.00479 2.65909 R21 2.05021 -0.00003 0.00000 0.00006 0.00006 2.05027 R22 2.65300 -0.00223 0.00000 -0.01450 -0.01446 2.63855 R23 2.04948 -0.00007 0.00000 0.00008 0.00008 2.04956 R24 2.65334 0.00003 0.00000 0.00527 0.00529 2.65863 R25 2.05021 -0.00003 0.00000 0.00006 0.00006 2.05027 A1 2.10662 -0.00013 0.00000 -0.00224 -0.00240 2.10423 A2 1.98044 0.00016 0.00000 -0.00158 -0.00158 1.97887 A3 1.71770 0.00036 0.00000 0.00986 0.00992 1.72763 A4 2.09776 -0.00007 0.00000 -0.00273 -0.00271 2.09506 A5 1.77681 -0.00020 0.00000 -0.00140 -0.00140 1.77542 A6 1.62723 -0.00003 0.00000 0.00605 0.00604 1.63326 A7 2.04483 0.00011 0.00000 0.00105 0.00079 2.04562 A8 2.13944 0.00018 0.00000 -0.00029 -0.00016 2.13928 A9 2.09883 -0.00030 0.00000 -0.00079 -0.00067 2.09816 A10 2.12875 0.00001 0.00000 -0.00089 -0.00110 2.12766 A11 2.01618 0.00007 0.00000 0.00081 0.00089 2.01707 A12 2.13805 -0.00008 0.00000 -0.00012 -0.00003 2.13801 A13 2.12912 0.00000 0.00000 -0.00108 -0.00129 2.12782 A14 2.13787 -0.00008 0.00000 -0.00002 0.00006 2.13793 A15 2.01598 0.00008 0.00000 0.00091 0.00099 2.01697 A16 2.04458 0.00012 0.00000 0.00125 0.00098 2.04556 A17 2.09831 -0.00030 0.00000 -0.00059 -0.00046 2.09785 A18 2.14020 0.00019 0.00000 -0.00069 -0.00055 2.13964 A19 2.10784 -0.00013 0.00000 -0.00299 -0.00318 2.10467 A20 2.09869 -0.00008 0.00000 -0.00326 -0.00326 2.09543 A21 1.77248 -0.00017 0.00000 0.00070 0.00070 1.77318 A22 1.98184 0.00016 0.00000 -0.00232 -0.00234 1.97950 A23 1.71672 0.00035 0.00000 0.01106 0.01113 1.72786 A24 1.62505 -0.00005 0.00000 0.00733 0.00733 1.63237 A25 1.87718 -0.00007 0.00000 -0.00007 -0.00006 1.87711 A26 1.88454 0.00000 0.00000 0.00118 0.00117 1.88571 A27 1.88522 0.00000 0.00000 0.00073 0.00073 1.88595 A28 2.03131 0.00014 0.00000 0.00013 0.00012 2.03143 A29 2.03110 0.00013 0.00000 0.00034 0.00033 2.03142 A30 1.74517 -0.00021 0.00000 -0.00223 -0.00220 1.74297 A31 1.59587 0.00015 0.00000 0.00262 0.00263 1.59850 A32 1.78371 -0.00012 0.00000 0.00492 0.00493 1.78864 A33 1.71004 0.00001 0.00000 0.00185 0.00184 1.71188 A34 2.15795 -0.00001 0.00000 0.00035 0.00031 2.15826 A35 1.85866 -0.00015 0.00000 -0.00279 -0.00281 1.85585 A36 2.17653 0.00015 0.00000 -0.00197 -0.00196 2.17457 A37 2.18585 -0.00013 0.00000 -0.00233 -0.00232 2.18353 A38 1.89999 0.00026 0.00000 0.00133 0.00131 1.90131 A39 2.18918 -0.00013 0.00000 0.00053 0.00053 2.18972 A40 1.59100 0.00018 0.00000 0.00527 0.00528 1.59628 A41 1.78407 -0.00015 0.00000 0.00470 0.00471 1.78878 A42 1.70646 0.00002 0.00000 0.00409 0.00409 1.71055 A43 2.15898 -0.00002 0.00000 -0.00022 -0.00029 2.15869 A44 1.85951 -0.00015 0.00000 -0.00330 -0.00333 1.85618 A45 2.17801 0.00015 0.00000 -0.00274 -0.00275 2.17526 A46 1.90005 0.00026 0.00000 0.00135 0.00134 1.90140 A47 2.18917 -0.00013 0.00000 0.00049 0.00049 2.18966 A48 2.18598 -0.00013 0.00000 -0.00242 -0.00242 2.18355 D1 0.07365 0.00018 0.00000 0.03657 0.03654 0.11019 D2 -3.05391 0.00022 0.00000 0.03908 0.03907 -3.01484 D3 2.75393 0.00007 0.00000 0.02149 0.02147 2.77540 D4 -0.37363 0.00011 0.00000 0.02400 0.02399 -0.34964 D5 -1.83171 0.00023 0.00000 0.03238 0.03237 -1.79934 D6 1.32392 0.00027 0.00000 0.03489 0.03490 1.35882 D7 -0.00291 0.00000 0.00000 0.00186 0.00185 -0.00106 D8 2.65545 -0.00007 0.00000 -0.01924 -0.01924 2.63621 D9 -1.87261 -0.00025 0.00000 -0.01103 -0.01105 -1.88366 D10 -2.65251 0.00007 0.00000 0.01763 0.01763 -2.63489 D11 0.00585 0.00000 0.00000 -0.00347 -0.00347 0.00238 D12 1.76097 -0.00019 0.00000 0.00474 0.00472 1.76569 D13 1.87048 0.00026 0.00000 0.01213 0.01214 1.88262 D14 -1.75434 0.00018 0.00000 -0.00897 -0.00895 -1.76330 D15 0.00078 0.00000 0.00000 -0.00076 -0.00076 0.00002 D16 1.49749 -0.00019 0.00000 0.00152 0.00141 1.49891 D17 -0.68273 -0.00019 0.00000 -0.00047 -0.00057 -0.68329 D18 -2.92037 -0.00031 0.00000 -0.00078 -0.00090 -2.92127 D19 -0.66550 -0.00011 0.00000 0.00090 0.00092 -0.66458 D20 -2.84572 -0.00011 0.00000 -0.00110 -0.00106 -2.84678 D21 1.19982 -0.00023 0.00000 -0.00140 -0.00139 1.19843 D22 -2.79066 0.00001 0.00000 0.00232 0.00232 -2.78834 D23 1.31231 0.00001 0.00000 0.00032 0.00033 1.31264 D24 -0.92534 -0.00011 0.00000 0.00002 0.00001 -0.92533 D25 -0.07296 -0.00019 0.00000 -0.03814 -0.03815 -0.11112 D26 3.09007 -0.00011 0.00000 -0.02808 -0.02808 3.06200 D27 3.05494 -0.00023 0.00000 -0.04059 -0.04061 3.01433 D28 -0.06521 -0.00014 0.00000 -0.03053 -0.03054 -0.09575 D29 -0.00033 0.00000 0.00000 0.00012 0.00013 -0.00020 D30 -3.11867 0.00009 0.00000 0.01075 0.01076 -3.10791 D31 3.11831 -0.00009 0.00000 -0.01063 -0.01064 3.10768 D32 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D33 0.07209 0.00019 0.00000 0.03883 0.03884 0.11092 D34 -3.05491 0.00024 0.00000 0.04093 0.04094 -3.01397 D35 -3.09124 0.00011 0.00000 0.02888 0.02889 -3.06236 D36 0.06495 0.00015 0.00000 0.03098 0.03099 0.09594 D37 -0.06949 -0.00019 0.00000 -0.03925 -0.03923 -0.10871 D38 -2.75786 -0.00006 0.00000 -0.01923 -0.01921 -2.77707 D39 1.83037 -0.00021 0.00000 -0.03196 -0.03196 1.79841 D40 3.05713 -0.00024 0.00000 -0.04140 -0.04139 3.01574 D41 0.36876 -0.00011 0.00000 -0.02138 -0.02137 0.34739 D42 -1.32620 -0.00025 0.00000 -0.03411 -0.03412 -1.36032 D43 0.66401 0.00011 0.00000 0.00059 0.00057 0.66458 D44 2.84400 0.00011 0.00000 0.00266 0.00262 2.84662 D45 -1.20120 0.00023 0.00000 0.00289 0.00287 -1.19832 D46 -1.49857 0.00019 0.00000 -0.00025 -0.00014 -1.49872 D47 0.68142 0.00019 0.00000 0.00181 0.00191 0.68332 D48 2.91941 0.00031 0.00000 0.00204 0.00216 2.92156 D49 2.78869 -0.00001 0.00000 -0.00065 -0.00065 2.78804 D50 -1.31451 -0.00001 0.00000 0.00141 0.00140 -1.31311 D51 0.92348 0.00011 0.00000 0.00165 0.00165 0.92513 D52 -3.09067 0.00004 0.00000 -0.00506 -0.00507 -3.09574 D53 -1.24587 -0.00001 0.00000 0.00285 0.00286 -1.24301 D54 1.46890 0.00000 0.00000 -0.00759 -0.00758 1.46132 D55 -0.97896 0.00004 0.00000 -0.00415 -0.00416 -0.98312 D56 0.86584 -0.00001 0.00000 0.00376 0.00376 0.86960 D57 -2.70257 0.00000 0.00000 -0.00668 -0.00668 -2.70925 D58 1.22402 0.00012 0.00000 -0.00530 -0.00532 1.21870 D59 3.06882 0.00008 0.00000 0.00261 0.00261 3.07143 D60 -0.49960 0.00008 0.00000 -0.00783 -0.00783 -0.50743 D61 3.09567 -0.00006 0.00000 0.00203 0.00204 3.09771 D62 1.25362 0.00000 0.00000 -0.00733 -0.00734 1.24628 D63 -1.46907 0.00000 0.00000 0.00769 0.00768 -1.46139 D64 0.98358 -0.00006 0.00000 0.00132 0.00134 0.98491 D65 -0.85847 0.00000 0.00000 -0.00804 -0.00804 -0.86651 D66 2.70203 0.00001 0.00000 0.00698 0.00697 2.70900 D67 -1.21954 -0.00015 0.00000 0.00261 0.00263 -1.21691 D68 -3.06160 -0.00009 0.00000 -0.00675 -0.00674 -3.06834 D69 0.49891 -0.00008 0.00000 0.00828 0.00827 0.50718 D70 1.70414 -0.00012 0.00000 -0.00153 -0.00153 1.70261 D71 -1.30638 -0.00011 0.00000 0.00212 0.00212 -1.30426 D72 -2.94029 0.00001 0.00000 0.00135 0.00135 -2.93894 D73 0.33237 0.00003 0.00000 0.00500 0.00500 0.33737 D74 -0.23130 -0.00004 0.00000 -0.00852 -0.00851 -0.23982 D75 3.04136 -0.00002 0.00000 -0.00487 -0.00487 3.03650 D76 -0.00150 0.00000 0.00000 0.00094 0.00094 -0.00056 D77 3.01016 -0.00001 0.00000 -0.00395 -0.00396 3.00620 D78 -3.01171 0.00001 0.00000 0.00486 0.00487 -3.00684 D79 -0.00004 0.00001 0.00000 -0.00003 -0.00003 -0.00007 D80 1.30248 0.00015 0.00000 -0.00009 -0.00010 1.30239 D81 -1.70948 0.00016 0.00000 0.00452 0.00451 -1.70497 D82 -0.33016 -0.00002 0.00000 -0.00639 -0.00638 -0.33655 D83 2.94106 -0.00002 0.00000 -0.00178 -0.00177 2.93929 D84 -3.04703 0.00004 0.00000 0.00808 0.00806 -3.03897 D85 0.22419 0.00004 0.00000 0.01269 0.01267 0.23686 Item Value Threshold Converged? Maximum Force 0.002228 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.091122 0.001800 NO RMS Displacement 0.014909 0.001200 NO Predicted change in Energy=-7.388300D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105866 -0.705104 -0.947373 2 6 0 1.220371 -1.452812 -0.317532 3 6 0 2.237996 -0.658916 0.428482 4 6 0 2.230404 0.685092 0.428061 5 6 0 1.204062 1.467242 -0.318631 6 6 0 0.098598 0.706936 -0.948303 7 1 0 -0.379753 -1.250678 -1.748141 8 1 0 2.999643 -1.238597 0.944100 9 1 0 2.985479 1.273592 0.943358 10 1 0 -0.394390 1.246747 -1.748423 11 8 0 1.332261 -2.672380 -0.407243 12 8 0 1.302886 2.687974 -0.409088 13 6 0 -1.077052 -0.006152 1.396671 14 1 0 -1.715713 -0.011748 2.295397 15 1 0 -0.039950 0.000808 1.730637 16 6 0 -1.492084 -1.163060 0.521117 17 1 0 -1.296125 -2.201702 0.764511 18 6 0 -2.590344 -0.713135 -0.234796 19 1 0 -3.238865 -1.346435 -0.831018 20 6 0 -1.508300 1.146481 0.523623 21 1 0 -1.324774 2.187250 0.767422 22 6 0 -2.599754 0.683092 -0.233560 23 1 0 -3.256740 1.308600 -0.828740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482528 0.000000 3 C 2.537929 1.490761 0.000000 4 C 2.887580 2.479256 1.344029 0.000000 5 C 2.514048 2.920100 2.479464 1.490867 0.000000 6 C 1.412059 2.514112 2.887579 2.537607 1.482094 7 H 1.083839 2.155898 3.455500 3.911007 3.455294 8 H 3.498032 2.191669 1.087198 2.135089 3.484275 9 H 3.972690 3.484068 2.135044 1.087199 2.191703 10 H 2.168331 3.455795 3.911511 3.455731 2.155915 11 O 2.380328 1.227971 2.360685 3.574495 4.142555 12 O 3.638074 4.142620 3.574580 2.360645 1.228061 13 C 2.717052 3.210836 3.514688 3.515009 3.211952 14 H 3.783444 4.186245 4.419956 4.420901 4.188751 15 H 2.773321 2.810056 2.705528 2.705449 2.810248 16 C 2.218024 2.853891 3.765134 4.157071 3.859128 17 H 2.671316 2.839789 3.870803 4.569812 4.570042 18 C 2.788795 3.882720 4.873986 5.063005 4.377052 19 H 3.407649 4.489963 5.661716 5.968691 5.283835 20 C 2.863168 3.861284 4.159716 3.768278 2.858179 21 H 3.654170 4.572192 4.572622 3.874395 2.844808 22 C 3.123619 4.377498 5.063902 4.875260 3.884732 23 H 3.921249 5.285002 5.970246 5.663661 4.492675 6 7 8 9 10 6 C 0.000000 7 H 2.168136 0.000000 8 H 3.972701 4.320720 0.000000 9 H 3.497651 4.994085 2.512229 0.000000 10 H 1.083801 2.497468 4.994605 4.320870 0.000000 11 O 3.637918 2.598122 2.581090 4.486418 4.487721 12 O 2.380246 4.487462 4.486431 2.580834 2.598403 13 C 2.718373 3.453246 4.282895 4.283386 3.453607 14 H 3.785475 4.435079 5.056258 5.057797 4.436460 15 H 2.773902 3.712624 3.375484 3.375353 3.712391 16 C 2.861180 2.528732 4.512231 5.115088 3.487537 17 H 3.652281 2.838591 4.406069 5.517407 4.361165 18 C 3.123476 2.732375 5.737060 6.035307 3.309746 19 H 3.920299 3.004131 6.487037 6.982507 3.956926 20 C 2.223035 3.490115 5.117319 4.515128 2.532398 21 H 2.676010 4.363538 5.519803 4.409536 2.842470 22 C 2.791510 3.310864 6.035977 5.738349 2.734254 23 H 3.410951 3.958819 6.983803 6.488979 3.007106 11 12 13 14 15 11 O 0.000000 12 O 5.360435 0.000000 13 C 4.020904 4.022833 0.000000 14 H 4.865529 4.869771 1.102554 0.000000 15 H 3.687741 3.688155 1.089570 1.768415 0.000000 16 C 3.334190 4.848464 1.509067 2.126876 2.219509 17 H 2.915984 5.660488 2.295225 2.704730 2.713379 18 C 4.388076 5.172539 2.334857 2.767453 3.298052 19 H 4.778379 6.089497 3.381182 3.725030 4.313953 20 C 4.849639 3.338999 1.508891 2.126898 2.219346 21 H 5.661774 2.922242 2.295285 2.706129 2.712763 22 C 5.172050 4.391009 2.334808 2.767662 3.297904 23 H 6.089728 4.782151 3.381134 3.725361 4.313753 16 17 18 19 20 16 C 0.000000 17 H 1.084627 0.000000 18 C 1.407129 2.211209 0.000000 19 H 2.216560 2.655453 1.084956 0.000000 20 C 2.309600 3.363536 2.281270 3.323332 0.000000 21 H 3.363516 4.389046 3.319388 4.325006 1.084582 22 C 2.281392 3.319281 1.396259 2.210068 1.406886 23 H 3.323436 4.324890 2.210037 2.655096 2.216351 21 22 23 21 H 0.000000 22 C 2.211341 0.000000 23 H 2.655607 1.084956 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 0.108058 -0.705738 -0.917568 2 6 0 1.195064 -1.460272 -0.248998 3 6 0 2.190430 -0.672665 0.532852 4 6 0 2.190954 0.671364 0.532692 5 6 0 1.196394 1.459828 -0.249523 6 6 0 0.109333 0.706320 -0.918198 7 1 0 -0.352213 -1.248227 -1.735225 8 1 0 2.929858 -1.257025 1.074856 9 1 0 2.930862 1.255204 1.074604 10 1 0 -0.351786 1.249240 -1.735040 11 8 0 1.302709 -2.680476 -0.335177 12 8 0 1.305707 2.679958 -0.335947 13 6 0 -1.152795 -0.000086 1.383448 14 1 0 -1.822866 -0.001990 2.259021 15 1 0 -0.128131 0.000557 1.753887 16 6 0 -1.543561 -1.154310 0.493307 17 1 0 -1.362593 -2.194159 0.743070 18 6 0 -2.611668 -0.697630 -0.300798 19 1 0 -3.242498 -1.326897 -0.919833 20 6 0 -1.545943 1.155287 0.496149 21 1 0 -1.364890 2.194885 0.746696 22 6 0 -2.612705 0.698629 -0.299345 23 1 0 -3.244449 1.328197 -0.917143 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1243476 0.8875605 0.5917671 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.7036668805 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= 215 RedAO= T EigKep= 5.94D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jr814\Desktop\3rd year computational lab\Exercise2\eXo_opt+freq_as_TS_unfreeze_endo_JiajunREN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000028 0.001112 0.000384 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.526535122 A.U. after 12 cycles NFock= 12 Conv=0.89D-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 -0.000512748 -0.000552412 0.000333464 2 6 0.000087395 -0.000147224 -0.000064323 3 6 0.000044069 0.000046374 0.000028374 4 6 0.000043601 -0.000047432 0.000031518 5 6 0.000086643 0.000182327 -0.000042608 6 6 -0.000571807 0.000526920 0.000374818 7 1 -0.000033711 -0.000000538 -0.000078683 8 1 0.000016016 0.000025199 0.000004437 9 1 0.000018024 -0.000025837 0.000003213 10 1 -0.000051650 0.000006620 -0.000079631 11 8 0.000008095 0.000238046 0.000055566 12 8 -0.000002044 -0.000260158 0.000055317 13 6 0.000011669 0.000002464 0.000243516 14 1 -0.000000646 0.000001499 -0.000008908 15 1 0.000023649 0.000001670 -0.000015330 16 6 0.000522356 -0.000026685 -0.000210089 17 1 -0.000069678 0.000008078 0.000033513 18 6 -0.000022354 -0.001714762 -0.000231682 19 1 -0.000033707 -0.000002379 0.000030427 20 6 0.000593655 -0.000003418 -0.000244327 21 1 -0.000074801 0.000002790 0.000043011 22 6 -0.000048712 0.001735810 -0.000288714 23 1 -0.000033314 0.000003050 0.000027119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001735810 RMS 0.000352223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001492429 RMS 0.000157049 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 --- -0.01523 0.00392 0.00558 0.00607 0.00925 Eigenvalues --- 0.01119 0.01214 0.01291 0.01527 0.01811 Eigenvalues --- 0.01976 0.02130 0.02144 0.02912 0.03126 Eigenvalues --- 0.03194 0.03680 0.03759 0.03808 0.04148 Eigenvalues --- 0.04534 0.04747 0.05275 0.05430 0.05578 Eigenvalues --- 0.06643 0.07544 0.07702 0.08167 0.08586 Eigenvalues --- 0.10185 0.10363 0.10895 0.11705 0.14259 Eigenvalues --- 0.15264 0.15619 0.17030 0.19820 0.21046 Eigenvalues --- 0.22191 0.23657 0.25504 0.28053 0.28658 Eigenvalues --- 0.29572 0.30579 0.31019 0.34106 0.34576 Eigenvalues --- 0.34658 0.35019 0.35068 0.38058 0.38420 Eigenvalues --- 0.38543 0.38691 0.39722 0.44552 0.46708 Eigenvalues --- 0.59524 0.88787 0.88975 Eigenvectors required to have negative eigenvalues: R14 R4 D10 D8 D60 1 -0.51994 -0.51278 0.18788 -0.18689 -0.15824 D69 D54 D63 D4 D41 1 0.15822 -0.13592 0.13556 -0.11686 0.11554 RFO step: Lambda0=1.724492412D-05 Lambda=-1.49102124D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00188992 RMS(Int)= 0.00000525 Iteration 2 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80157 0.00011 0.00000 -0.00016 -0.00016 2.80141 R2 2.66840 0.00049 0.00000 -0.00209 -0.00208 2.66632 R3 2.04816 0.00007 0.00000 -0.00003 -0.00003 2.04813 R4 4.19146 -0.00049 0.00000 0.01621 0.01621 4.20766 R5 2.81713 0.00003 0.00000 0.00023 0.00023 2.81736 R6 2.32053 -0.00024 0.00000 -0.00025 -0.00025 2.32028 R7 2.53985 -0.00013 0.00000 -0.00019 -0.00019 2.53965 R8 2.05451 0.00000 0.00000 -0.00003 -0.00003 2.05448 R9 2.81733 0.00003 0.00000 0.00014 0.00013 2.81747 R10 2.05451 0.00000 0.00000 -0.00003 -0.00003 2.05448 R11 2.80075 0.00012 0.00000 0.00024 0.00024 2.80099 R12 2.32070 -0.00026 0.00000 -0.00033 -0.00033 2.32037 R13 2.04809 0.00009 0.00000 0.00002 0.00002 2.04810 R14 4.20093 -0.00056 0.00000 0.01250 0.01250 4.21343 R15 2.08353 -0.00001 0.00000 -0.00001 -0.00001 2.08351 R16 2.05899 0.00002 0.00000 0.00010 0.00010 2.05909 R17 2.85172 0.00028 0.00000 -0.00012 -0.00012 2.85160 R18 2.85139 0.00027 0.00000 0.00004 0.00004 2.85143 R19 2.04965 -0.00001 0.00000 -0.00006 -0.00006 2.04959 R20 2.65909 0.00010 0.00000 -0.00256 -0.00255 2.65653 R21 2.05027 0.00000 0.00000 -0.00007 -0.00007 2.05020 R22 2.63855 0.00149 0.00000 0.00712 0.00712 2.64567 R23 2.04956 0.00000 0.00000 -0.00002 -0.00002 2.04954 R24 2.65863 0.00011 0.00000 -0.00235 -0.00235 2.65628 R25 2.05027 0.00001 0.00000 -0.00007 -0.00007 2.05020 A1 2.10423 -0.00013 0.00000 0.00034 0.00033 2.10456 A2 1.97887 0.00003 0.00000 0.00171 0.00170 1.98057 A3 1.72763 0.00004 0.00000 -0.00199 -0.00198 1.72564 A4 2.09506 0.00007 0.00000 0.00126 0.00125 2.09630 A5 1.77542 0.00003 0.00000 -0.00063 -0.00063 1.77478 A6 1.63326 -0.00002 0.00000 -0.00432 -0.00432 1.62894 A7 2.04562 0.00012 0.00000 0.00020 0.00020 2.04582 A8 2.13928 -0.00001 0.00000 0.00005 0.00005 2.13933 A9 2.09816 -0.00011 0.00000 -0.00025 -0.00025 2.09791 A10 2.12766 0.00001 0.00000 -0.00018 -0.00018 2.12747 A11 2.01707 0.00002 0.00000 0.00017 0.00017 2.01724 A12 2.13801 -0.00004 0.00000 0.00002 0.00002 2.13804 A13 2.12782 0.00001 0.00000 -0.00026 -0.00026 2.12756 A14 2.13793 -0.00004 0.00000 0.00006 0.00006 2.13799 A15 2.01697 0.00003 0.00000 0.00021 0.00021 2.01719 A16 2.04556 0.00012 0.00000 0.00024 0.00024 2.04580 A17 2.09785 -0.00010 0.00000 -0.00012 -0.00012 2.09773 A18 2.13964 -0.00002 0.00000 -0.00012 -0.00012 2.13953 A19 2.10467 -0.00013 0.00000 0.00007 0.00007 2.10474 A20 2.09543 0.00008 0.00000 0.00105 0.00104 2.09647 A21 1.77318 0.00007 0.00000 0.00036 0.00036 1.77354 A22 1.97950 0.00004 0.00000 0.00142 0.00141 1.98091 A23 1.72786 0.00002 0.00000 -0.00201 -0.00201 1.72585 A24 1.63237 -0.00004 0.00000 -0.00378 -0.00377 1.62860 A25 1.87711 0.00003 0.00000 -0.00041 -0.00041 1.87670 A26 1.88571 -0.00002 0.00000 -0.00014 -0.00014 1.88557 A27 1.88595 -0.00001 0.00000 -0.00024 -0.00024 1.88571 A28 2.03143 -0.00007 0.00000 -0.00029 -0.00028 2.03115 A29 2.03142 -0.00008 0.00000 -0.00030 -0.00030 2.03113 A30 1.74297 0.00016 0.00000 0.00145 0.00144 1.74441 A31 1.59850 -0.00002 0.00000 -0.00205 -0.00204 1.59646 A32 1.78864 0.00009 0.00000 -0.00066 -0.00066 1.78798 A33 1.71188 -0.00010 0.00000 -0.00423 -0.00423 1.70765 A34 2.15826 0.00000 0.00000 0.00014 0.00013 2.15838 A35 1.85585 0.00010 0.00000 0.00219 0.00218 1.85803 A36 2.17457 -0.00009 0.00000 0.00081 0.00080 2.17537 A37 2.18353 0.00009 0.00000 0.00117 0.00117 2.18470 A38 1.90131 -0.00016 0.00000 -0.00055 -0.00056 1.90075 A39 2.18972 0.00008 0.00000 -0.00030 -0.00030 2.18941 A40 1.59628 -0.00001 0.00000 -0.00122 -0.00122 1.59506 A41 1.78878 0.00008 0.00000 -0.00035 -0.00035 1.78843 A42 1.71055 -0.00010 0.00000 -0.00376 -0.00376 1.70679 A43 2.15869 0.00000 0.00000 -0.00009 -0.00009 2.15860 A44 1.85618 0.00011 0.00000 0.00206 0.00205 1.85823 A45 2.17526 -0.00009 0.00000 0.00043 0.00043 2.17569 A46 1.90140 -0.00018 0.00000 -0.00061 -0.00062 1.90078 A47 2.18966 0.00009 0.00000 -0.00027 -0.00027 2.18939 A48 2.18355 0.00009 0.00000 0.00117 0.00117 2.18472 D1 0.11019 0.00001 0.00000 -0.00244 -0.00244 0.10775 D2 -3.01484 0.00000 0.00000 -0.00225 -0.00225 -3.01709 D3 2.77540 -0.00001 0.00000 0.00490 0.00490 2.78030 D4 -0.34964 -0.00002 0.00000 0.00509 0.00509 -0.34454 D5 -1.79934 -0.00001 0.00000 -0.00044 -0.00044 -1.79977 D6 1.35882 -0.00002 0.00000 -0.00025 -0.00025 1.35857 D7 -0.00106 0.00000 0.00000 0.00058 0.00058 -0.00047 D8 2.63621 -0.00004 0.00000 0.00674 0.00674 2.64295 D9 -1.88366 -0.00002 0.00000 0.00278 0.00278 -1.88088 D10 -2.63489 0.00004 0.00000 -0.00734 -0.00734 -2.64223 D11 0.00238 0.00000 0.00000 -0.00118 -0.00118 0.00119 D12 1.76569 0.00002 0.00000 -0.00515 -0.00515 1.76055 D13 1.88262 0.00002 0.00000 -0.00216 -0.00216 1.88046 D14 -1.76330 -0.00002 0.00000 0.00400 0.00400 -1.75930 D15 0.00002 0.00000 0.00000 0.00003 0.00003 0.00005 D16 1.49891 -0.00002 0.00000 -0.00047 -0.00047 1.49843 D17 -0.68329 -0.00003 0.00000 0.00010 0.00010 -0.68319 D18 -2.92127 0.00007 0.00000 0.00112 0.00112 -2.92014 D19 -0.66458 0.00009 0.00000 0.00008 0.00008 -0.66450 D20 -2.84678 0.00008 0.00000 0.00066 0.00066 -2.84612 D21 1.19843 0.00018 0.00000 0.00168 0.00168 1.20011 D22 -2.78834 0.00001 0.00000 0.00013 0.00013 -2.78822 D23 1.31264 0.00001 0.00000 0.00070 0.00070 1.31334 D24 -0.92533 0.00011 0.00000 0.00172 0.00172 -0.92361 D25 -0.11112 -0.00002 0.00000 0.00217 0.00217 -0.10894 D26 3.06200 0.00000 0.00000 0.00165 0.00165 3.06365 D27 3.01433 -0.00001 0.00000 0.00199 0.00199 3.01632 D28 -0.09575 0.00000 0.00000 0.00147 0.00147 -0.09428 D29 -0.00020 0.00000 0.00000 0.00006 0.00006 -0.00014 D30 -3.10791 0.00001 0.00000 -0.00054 -0.00054 -3.10844 D31 3.10768 -0.00001 0.00000 0.00062 0.00062 3.10830 D32 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D33 0.11092 0.00002 0.00000 -0.00199 -0.00199 0.10893 D34 -3.01397 0.00002 0.00000 -0.00201 -0.00201 -3.01597 D35 -3.06236 0.00000 0.00000 -0.00143 -0.00143 -3.06379 D36 0.09594 0.00000 0.00000 -0.00145 -0.00145 0.09449 D37 -0.10871 -0.00001 0.00000 0.00160 0.00160 -0.10711 D38 -2.77707 0.00001 0.00000 -0.00411 -0.00411 -2.78118 D39 1.79841 0.00004 0.00000 0.00070 0.00070 1.79911 D40 3.01574 0.00000 0.00000 0.00162 0.00162 3.01737 D41 0.34739 0.00001 0.00000 -0.00409 -0.00409 0.34330 D42 -1.36032 0.00005 0.00000 0.00072 0.00072 -1.35960 D43 0.66458 -0.00009 0.00000 -0.00017 -0.00017 0.66441 D44 2.84662 -0.00009 0.00000 -0.00068 -0.00068 2.84594 D45 -1.19832 -0.00020 0.00000 -0.00181 -0.00181 -1.20013 D46 -1.49872 0.00002 0.00000 0.00034 0.00034 -1.49838 D47 0.68332 0.00003 0.00000 -0.00017 -0.00017 0.68315 D48 2.92156 -0.00008 0.00000 -0.00130 -0.00130 2.92027 D49 2.78804 -0.00001 0.00000 -0.00007 -0.00007 2.78797 D50 -1.31311 0.00000 0.00000 -0.00057 -0.00058 -1.31369 D51 0.92513 -0.00011 0.00000 -0.00171 -0.00171 0.92343 D52 -3.09574 -0.00006 0.00000 0.00196 0.00196 -3.09378 D53 -1.24301 0.00004 0.00000 -0.00026 -0.00026 -1.24327 D54 1.46132 0.00004 0.00000 0.00683 0.00683 1.46815 D55 -0.98312 -0.00008 0.00000 0.00112 0.00112 -0.98201 D56 0.86960 0.00002 0.00000 -0.00110 -0.00110 0.86851 D57 -2.70925 0.00002 0.00000 0.00599 0.00599 -2.70326 D58 1.21870 -0.00010 0.00000 0.00165 0.00165 1.22035 D59 3.07143 -0.00001 0.00000 -0.00057 -0.00056 3.07086 D60 -0.50743 0.00000 0.00000 0.00652 0.00653 -0.50090 D61 3.09771 0.00005 0.00000 -0.00267 -0.00267 3.09504 D62 1.24628 -0.00004 0.00000 -0.00138 -0.00138 1.24491 D63 -1.46139 -0.00004 0.00000 -0.00682 -0.00682 -1.46821 D64 0.98491 0.00007 0.00000 -0.00174 -0.00174 0.98317 D65 -0.86651 -0.00002 0.00000 -0.00045 -0.00045 -0.86696 D66 2.70900 -0.00002 0.00000 -0.00589 -0.00590 2.70311 D67 -1.21691 0.00010 0.00000 -0.00229 -0.00229 -1.21920 D68 -3.06834 0.00001 0.00000 -0.00099 -0.00099 -3.06933 D69 0.50718 0.00000 0.00000 -0.00644 -0.00644 0.50074 D70 1.70261 0.00002 0.00000 0.00084 0.00084 1.70345 D71 -1.30426 -0.00001 0.00000 -0.00151 -0.00151 -1.30577 D72 -2.93894 -0.00001 0.00000 -0.00225 -0.00225 -2.94119 D73 0.33737 -0.00005 0.00000 -0.00460 -0.00460 0.33277 D74 -0.23982 0.00002 0.00000 0.00472 0.00472 -0.23510 D75 3.03650 -0.00001 0.00000 0.00236 0.00237 3.03886 D76 -0.00056 -0.00001 0.00000 0.00020 0.00020 -0.00036 D77 3.00620 0.00004 0.00000 0.00256 0.00255 3.00876 D78 -3.00684 -0.00004 0.00000 -0.00230 -0.00230 -3.00914 D79 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00003 D80 1.30239 0.00003 0.00000 0.00221 0.00221 1.30460 D81 -1.70497 -0.00001 0.00000 0.00001 0.00001 -1.70496 D82 -0.33655 0.00006 0.00000 0.00431 0.00431 -0.33224 D83 2.93929 0.00001 0.00000 0.00211 0.00211 2.94139 D84 -3.03897 0.00002 0.00000 -0.00104 -0.00105 -3.04002 D85 0.23686 -0.00002 0.00000 -0.00325 -0.00325 0.23361 Item Value Threshold Converged? Maximum Force 0.001492 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.006536 0.001800 NO RMS Displacement 0.001890 0.001200 NO Predicted change in Energy= 1.177608D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108080 -0.704559 -0.950474 2 6 0 1.221076 -1.452476 -0.318414 3 6 0 2.238867 -0.658766 0.427813 4 6 0 2.231157 0.685138 0.427588 5 6 0 1.204452 1.467016 -0.319033 6 6 0 0.100328 0.706376 -0.950950 7 1 0 -0.381432 -1.251227 -1.748102 8 1 0 3.000280 -1.238471 0.943719 9 1 0 2.985888 1.273675 0.943315 10 1 0 -0.396056 1.247239 -1.748266 11 8 0 1.332019 -2.672116 -0.406493 12 8 0 1.301883 2.687819 -0.407626 13 6 0 -1.077890 -0.006252 1.397531 14 1 0 -1.713838 -0.011188 2.298172 15 1 0 -0.039870 0.000377 1.728815 16 6 0 -1.495543 -1.163931 0.524353 17 1 0 -1.298641 -2.202339 0.767848 18 6 0 -2.589544 -0.715019 -0.235811 19 1 0 -3.237311 -1.347984 -0.833139 20 6 0 -1.510774 1.146985 0.526057 21 1 0 -1.326504 2.187541 0.770157 22 6 0 -2.598534 0.684979 -0.234968 23 1 0 -3.254375 1.310275 -0.831563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482444 0.000000 3 C 2.538114 1.490882 0.000000 4 C 2.887520 2.479149 1.343926 0.000000 5 C 2.513262 2.919539 2.479262 1.490939 0.000000 6 C 1.410957 2.513328 2.887550 2.537961 1.482221 7 H 1.083825 2.156974 3.457106 3.912640 3.456314 8 H 3.498263 2.191881 1.087183 2.134997 3.484135 9 H 3.972609 3.484023 2.134973 1.087183 2.191897 10 H 2.167981 3.456596 3.912926 3.457245 2.156996 11 O 2.380173 1.227839 2.360513 3.574255 4.142021 12 O 3.637043 4.142045 3.574287 2.360479 1.227886 13 C 2.721633 3.212674 3.516675 3.516902 3.213439 14 H 3.788648 4.187786 4.420574 4.421192 4.189423 15 H 2.774421 2.809255 2.705498 2.705485 2.809457 16 C 2.226599 2.858939 3.769659 4.161335 3.863050 17 H 2.678589 2.844509 3.874559 4.573049 4.572849 18 C 2.790704 3.882201 4.874127 5.063565 4.377511 19 H 3.408724 4.489217 5.661585 5.968849 5.283728 20 C 2.868632 3.864367 4.162955 3.771610 2.861652 21 H 3.658258 4.574372 4.574990 3.877050 2.848023 22 C 3.125464 4.377796 5.064126 4.874925 3.883472 23 H 3.921709 5.284484 5.969828 5.662801 4.490923 6 7 8 9 10 6 C 0.000000 7 H 2.167891 0.000000 8 H 3.972646 4.322272 0.000000 9 H 3.498073 4.995767 2.512187 0.000000 10 H 1.083810 2.498509 4.996061 4.322366 0.000000 11 O 3.636991 2.598992 2.580989 4.486260 4.488647 12 O 2.380137 4.488486 4.486250 2.580836 2.599151 13 C 2.722388 3.453986 4.284364 4.284718 3.454298 14 H 3.789840 4.436816 5.056053 5.057068 4.437775 15 H 2.774748 3.711081 3.375446 3.375427 3.711013 16 C 2.867293 2.532373 4.515954 5.118659 3.491047 17 H 3.656775 2.841811 4.409160 5.520022 4.364067 18 C 3.125252 2.729524 5.736847 6.035783 3.308982 19 H 3.920983 3.000427 6.486659 6.982627 3.955423 20 C 2.229649 3.492654 5.120004 4.517756 2.534796 21 H 2.681774 4.365766 5.521661 4.411560 2.844707 22 C 2.792301 3.309684 6.036197 5.737654 2.730772 23 H 3.410715 3.956657 6.983440 6.487866 3.002383 11 12 13 14 15 11 O 0.000000 12 O 5.360021 0.000000 13 C 4.021069 4.022428 0.000000 14 H 4.865491 4.868322 1.102547 0.000000 15 H 3.685626 3.686058 1.089623 1.768183 0.000000 16 C 3.337095 4.850789 1.509004 2.126711 2.219307 17 H 2.918928 5.661989 2.295219 2.704704 2.712917 18 C 4.386117 5.172237 2.335648 2.771878 3.297329 19 H 4.776414 6.088765 3.382193 3.730027 4.313387 20 C 4.851460 3.340206 1.508910 2.126732 2.219210 21 H 5.662908 2.923333 2.295241 2.705414 2.712588 22 C 5.171920 4.387988 2.335639 2.772027 3.297254 23 H 6.088936 4.778790 3.382187 3.730249 4.313282 16 17 18 19 20 16 C 0.000000 17 H 1.084597 0.000000 18 C 1.405777 2.210403 0.000000 19 H 2.215946 2.655470 1.084918 0.000000 20 C 2.310967 3.364734 2.282815 3.324638 0.000000 21 H 3.364722 4.389969 3.321459 4.326855 1.084572 22 C 2.282899 3.321441 1.400027 2.213320 1.405643 23 H 3.324710 4.326831 2.213309 2.658315 2.215839 21 22 23 21 H 0.000000 22 C 2.210436 0.000000 23 H 2.655520 1.084918 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 0.110671 -0.705279 -0.920445 2 6 0 1.195922 -1.459912 -0.249329 3 6 0 2.191184 -0.672387 0.532967 4 6 0 2.191529 0.671539 0.532887 5 6 0 1.196802 1.459627 -0.249630 6 6 0 0.111384 0.705678 -0.920756 7 1 0 -0.353347 -1.248925 -1.735192 8 1 0 2.930232 -1.256695 1.075517 9 1 0 2.930896 1.255492 1.075383 10 1 0 -0.353005 1.249584 -1.735098 11 8 0 1.302635 -2.680187 -0.333776 12 8 0 1.304634 2.679833 -0.334311 13 6 0 -1.154081 -0.000109 1.383991 14 1 0 -1.821762 -0.001323 2.261379 15 1 0 -0.128515 0.000269 1.752083 16 6 0 -1.547249 -1.155179 0.496114 17 1 0 -1.365373 -2.194772 0.746152 18 6 0 -2.610738 -0.699645 -0.302441 19 1 0 -3.240567 -1.328660 -0.922686 20 6 0 -1.548702 1.155787 0.497994 21 1 0 -1.367031 2.195196 0.748835 22 6 0 -2.611375 0.700381 -0.301482 23 1 0 -3.241769 1.329654 -0.920891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1236908 0.8869226 0.5916087 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.4806583763 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= 215 RedAO= T EigKep= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jr814\Desktop\3rd year computational lab\Exercise2\eXo_opt+freq_as_TS_unfreeze_endo_JiajunREN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000176 -0.000040 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -575.526535009 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 0.000158310 0.000107761 -0.000087455 2 6 -0.000023726 0.000051782 -0.000020550 3 6 0.000005435 0.000044134 -0.000002935 4 6 0.000005405 -0.000048100 -0.000001918 5 6 -0.000040403 -0.000034997 -0.000015639 6 6 0.000163390 -0.000106795 -0.000071003 7 1 0.000015516 -0.000005002 -0.000006611 8 1 0.000002898 0.000000185 0.000001850 9 1 0.000003901 -0.000000865 0.000001339 10 1 -0.000001537 0.000010693 0.000003182 11 8 0.000031835 -0.000033884 -0.000006320 12 8 0.000025510 0.000027094 -0.000004954 13 6 0.000014423 0.000003539 -0.000103593 14 1 -0.000031545 0.000000958 -0.000003746 15 1 -0.000011275 0.000000387 0.000014752 16 6 -0.000259310 0.000006208 0.000061514 17 1 -0.000010383 0.000014401 -0.000023188 18 6 0.000068761 0.000363317 0.000148093 19 1 0.000011831 0.000000145 -0.000008507 20 6 -0.000221053 -0.000035883 0.000036999 21 1 0.000000169 -0.000006587 -0.000025322 22 6 0.000080017 -0.000358974 0.000123244 23 1 0.000011830 0.000000482 -0.000009232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363317 RMS 0.000089169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329364 RMS 0.000043143 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02404 0.00391 0.00548 0.00607 0.00924 Eigenvalues --- 0.01132 0.01214 0.01291 0.01534 0.01812 Eigenvalues --- 0.01976 0.02130 0.02144 0.02928 0.03126 Eigenvalues --- 0.03199 0.03678 0.03759 0.03809 0.04150 Eigenvalues --- 0.04538 0.04754 0.05275 0.05428 0.05581 Eigenvalues --- 0.06643 0.07665 0.07709 0.08169 0.08590 Eigenvalues --- 0.10190 0.10373 0.10898 0.11705 0.14327 Eigenvalues --- 0.15268 0.15625 0.17033 0.19821 0.21051 Eigenvalues --- 0.22191 0.23661 0.25509 0.28095 0.28854 Eigenvalues --- 0.29566 0.30583 0.31021 0.34106 0.34576 Eigenvalues --- 0.34658 0.35020 0.35068 0.38060 0.38419 Eigenvalues --- 0.38543 0.38691 0.39724 0.44601 0.46746 Eigenvalues --- 0.59524 0.88787 0.88976 Eigenvectors required to have negative eigenvalues: R4 R14 D10 D8 D60 1 -0.56135 -0.53001 0.17112 -0.16751 -0.15582 D69 D54 D63 D4 D41 1 0.15515 -0.12619 0.12562 -0.11952 0.11395 RFO step: Lambda0=1.781738836D-06 Lambda=-1.41927816D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061097 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80141 -0.00001 0.00000 -0.00001 -0.00001 2.80140 R2 2.66632 -0.00010 0.00000 0.00063 0.00063 2.66695 R3 2.04813 0.00000 0.00000 0.00005 0.00005 2.04819 R4 4.20766 0.00022 0.00000 -0.00242 -0.00242 4.20524 R5 2.81736 0.00000 0.00000 -0.00001 -0.00001 2.81734 R6 2.32028 0.00004 0.00000 0.00004 0.00004 2.32032 R7 2.53965 -0.00005 0.00000 -0.00008 -0.00008 2.53957 R8 2.05448 0.00000 0.00000 0.00001 0.00001 2.05449 R9 2.81747 0.00001 0.00000 -0.00004 -0.00004 2.81742 R10 2.05448 0.00000 0.00000 0.00001 0.00001 2.05449 R11 2.80099 -0.00002 0.00000 0.00011 0.00011 2.80110 R12 2.32037 0.00003 0.00000 0.00001 0.00001 2.32038 R13 2.04810 0.00000 0.00000 0.00006 0.00006 2.04816 R14 4.21343 0.00017 0.00000 -0.00433 -0.00433 4.20910 R15 2.08351 0.00002 0.00000 0.00004 0.00004 2.08356 R16 2.05909 -0.00001 0.00000 -0.00001 -0.00001 2.05908 R17 2.85160 -0.00009 0.00000 0.00000 0.00000 2.85160 R18 2.85143 -0.00009 0.00000 0.00005 0.00005 2.85148 R19 2.04959 -0.00002 0.00000 -0.00002 -0.00002 2.04957 R20 2.65653 -0.00013 0.00000 0.00037 0.00037 2.65691 R21 2.05020 0.00000 0.00000 0.00001 0.00001 2.05021 R22 2.64567 -0.00033 0.00000 -0.00127 -0.00127 2.64440 R23 2.04954 -0.00001 0.00000 -0.00001 -0.00001 2.04954 R24 2.65628 -0.00012 0.00000 0.00046 0.00046 2.65674 R25 2.05020 0.00000 0.00000 0.00001 0.00001 2.05021 A1 2.10456 0.00001 0.00000 -0.00016 -0.00016 2.10440 A2 1.98057 0.00000 0.00000 -0.00041 -0.00041 1.98015 A3 1.72564 0.00004 0.00000 0.00104 0.00104 1.72668 A4 2.09630 -0.00001 0.00000 -0.00029 -0.00029 2.09601 A5 1.77478 -0.00003 0.00000 -0.00015 -0.00015 1.77463 A6 1.62894 0.00000 0.00000 0.00098 0.00098 1.62992 A7 2.04582 -0.00001 0.00000 0.00010 0.00010 2.04592 A8 2.13933 0.00003 0.00000 0.00003 0.00003 2.13936 A9 2.09791 -0.00002 0.00000 -0.00013 -0.00013 2.09778 A10 2.12747 0.00000 0.00000 -0.00001 -0.00001 2.12747 A11 2.01724 0.00000 0.00000 0.00001 0.00001 2.01725 A12 2.13804 0.00000 0.00000 -0.00001 -0.00001 2.13802 A13 2.12756 0.00000 0.00000 -0.00004 -0.00004 2.12753 A14 2.13799 0.00000 0.00000 0.00000 0.00000 2.13799 A15 2.01719 0.00000 0.00000 0.00003 0.00003 2.01721 A16 2.04580 -0.00001 0.00000 0.00010 0.00010 2.04590 A17 2.09773 -0.00002 0.00000 -0.00008 -0.00008 2.09765 A18 2.13953 0.00002 0.00000 -0.00002 -0.00002 2.13950 A19 2.10474 0.00001 0.00000 -0.00021 -0.00021 2.10453 A20 2.09647 -0.00001 0.00000 -0.00033 -0.00033 2.09614 A21 1.77354 -0.00001 0.00000 0.00020 0.00020 1.77374 A22 1.98091 0.00000 0.00000 -0.00051 -0.00051 1.98040 A23 1.72585 0.00003 0.00000 0.00101 0.00101 1.72686 A24 1.62860 -0.00001 0.00000 0.00103 0.00103 1.62963 A25 1.87670 0.00000 0.00000 0.00023 0.00023 1.87693 A26 1.88557 -0.00001 0.00000 -0.00014 -0.00014 1.88543 A27 1.88571 -0.00001 0.00000 -0.00019 -0.00019 1.88552 A28 2.03115 0.00002 0.00000 0.00016 0.00016 2.03131 A29 2.03113 0.00002 0.00000 0.00017 0.00017 2.03130 A30 1.74441 -0.00003 0.00000 -0.00031 -0.00031 1.74410 A31 1.59646 0.00000 0.00000 0.00015 0.00015 1.59661 A32 1.78798 -0.00002 0.00000 0.00045 0.00045 1.78843 A33 1.70765 0.00003 0.00000 0.00082 0.00082 1.70847 A34 2.15838 0.00001 0.00000 0.00010 0.00010 2.15848 A35 1.85803 -0.00004 0.00000 -0.00044 -0.00044 1.85759 A36 2.17537 0.00002 0.00000 -0.00031 -0.00031 2.17506 A37 2.18470 -0.00003 0.00000 -0.00020 -0.00020 2.18449 A38 1.90075 0.00004 0.00000 0.00009 0.00009 1.90084 A39 2.18941 -0.00002 0.00000 0.00006 0.00006 2.18947 A40 1.59506 0.00002 0.00000 0.00063 0.00063 1.59569 A41 1.78843 -0.00003 0.00000 0.00019 0.00019 1.78862 A42 1.70679 0.00003 0.00000 0.00114 0.00114 1.70792 A43 2.15860 0.00001 0.00000 0.00004 0.00004 2.15864 A44 1.85823 -0.00003 0.00000 -0.00051 -0.00051 1.85772 A45 2.17569 0.00002 0.00000 -0.00039 -0.00039 2.17529 A46 1.90078 0.00004 0.00000 0.00009 0.00009 1.90087 A47 2.18939 -0.00002 0.00000 0.00006 0.00006 2.18945 A48 2.18472 -0.00003 0.00000 -0.00022 -0.00022 2.18451 D1 0.10775 0.00000 0.00000 0.00099 0.00098 0.10874 D2 -3.01709 0.00001 0.00000 0.00115 0.00115 -3.01593 D3 2.78030 -0.00002 0.00000 -0.00095 -0.00095 2.77935 D4 -0.34454 -0.00001 0.00000 -0.00078 -0.00078 -0.34533 D5 -1.79977 0.00001 0.00000 0.00052 0.00052 -1.79925 D6 1.35857 0.00002 0.00000 0.00069 0.00069 1.35926 D7 -0.00047 0.00000 0.00000 0.00014 0.00014 -0.00034 D8 2.64295 -0.00001 0.00000 -0.00241 -0.00241 2.64054 D9 -1.88088 -0.00004 0.00000 -0.00116 -0.00116 -1.88205 D10 -2.64223 0.00001 0.00000 0.00223 0.00223 -2.64000 D11 0.00119 0.00000 0.00000 -0.00032 -0.00032 0.00087 D12 1.76055 -0.00002 0.00000 0.00093 0.00093 1.76148 D13 1.88046 0.00003 0.00000 0.00125 0.00125 1.88171 D14 -1.75930 0.00003 0.00000 -0.00130 -0.00130 -1.76060 D15 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D16 1.49843 0.00000 0.00000 0.00018 0.00018 1.49861 D17 -0.68319 -0.00001 0.00000 -0.00005 -0.00005 -0.68324 D18 -2.92014 -0.00004 0.00000 -0.00019 -0.00019 -2.92033 D19 -0.66450 -0.00002 0.00000 0.00003 0.00003 -0.66446 D20 -2.84612 -0.00003 0.00000 -0.00020 -0.00020 -2.84631 D21 1.20011 -0.00005 0.00000 -0.00034 -0.00034 1.19978 D22 -2.78822 0.00000 0.00000 0.00009 0.00009 -2.78813 D23 1.31334 -0.00001 0.00000 -0.00014 -0.00014 1.31321 D24 -0.92361 -0.00003 0.00000 -0.00028 -0.00028 -0.92388 D25 -0.10894 0.00000 0.00000 -0.00110 -0.00110 -0.11004 D26 3.06365 0.00000 0.00000 -0.00070 -0.00070 3.06295 D27 3.01632 -0.00001 0.00000 -0.00126 -0.00126 3.01505 D28 -0.09428 -0.00001 0.00000 -0.00086 -0.00086 -0.09514 D29 -0.00014 0.00000 0.00000 0.00004 0.00004 -0.00011 D30 -3.10844 0.00000 0.00000 0.00044 0.00044 -3.10801 D31 3.10830 0.00000 0.00000 -0.00040 -0.00040 3.10790 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.10893 0.00000 0.00000 0.00111 0.00111 0.11004 D34 -3.01597 0.00001 0.00000 0.00118 0.00118 -3.01479 D35 -3.06379 0.00000 0.00000 0.00074 0.00074 -3.06305 D36 0.09449 0.00001 0.00000 0.00081 0.00081 0.09529 D37 -0.10711 0.00000 0.00000 -0.00117 -0.00117 -0.10828 D38 -2.78118 0.00001 0.00000 0.00118 0.00118 -2.78000 D39 1.79911 0.00001 0.00000 -0.00032 -0.00032 1.79879 D40 3.01737 -0.00001 0.00000 -0.00125 -0.00125 3.01612 D41 0.34330 0.00000 0.00000 0.00111 0.00111 0.34440 D42 -1.35960 0.00000 0.00000 -0.00039 -0.00039 -1.35999 D43 0.66441 0.00002 0.00000 0.00006 0.00006 0.66447 D44 2.84594 0.00003 0.00000 0.00032 0.00032 2.84626 D45 -1.20013 0.00005 0.00000 0.00041 0.00041 -1.19973 D46 -1.49838 0.00000 0.00000 -0.00014 -0.00014 -1.49851 D47 0.68315 0.00001 0.00000 0.00012 0.00012 0.68327 D48 2.92027 0.00003 0.00000 0.00021 0.00021 2.92047 D49 2.78797 0.00000 0.00000 0.00005 0.00004 2.78801 D50 -1.31369 0.00001 0.00000 0.00030 0.00030 -1.31338 D51 0.92343 0.00003 0.00000 0.00039 0.00039 0.92382 D52 -3.09378 0.00000 0.00000 -0.00105 -0.00105 -3.09484 D53 -1.24327 -0.00001 0.00000 -0.00038 -0.00038 -1.24365 D54 1.46815 -0.00002 0.00000 -0.00193 -0.00193 1.46623 D55 -0.98201 0.00001 0.00000 -0.00075 -0.00075 -0.98276 D56 0.86851 0.00000 0.00000 -0.00008 -0.00008 0.86843 D57 -2.70326 -0.00002 0.00000 -0.00162 -0.00162 -2.70488 D58 1.22035 0.00002 0.00000 -0.00067 -0.00067 1.21968 D59 3.07086 0.00001 0.00000 0.00000 0.00000 3.07086 D60 -0.50090 0.00000 0.00000 -0.00154 -0.00154 -0.50245 D61 3.09504 -0.00001 0.00000 0.00060 0.00060 3.09564 D62 1.24491 0.00001 0.00000 -0.00008 -0.00008 1.24482 D63 -1.46821 0.00002 0.00000 0.00194 0.00194 -1.46627 D64 0.98317 -0.00002 0.00000 0.00033 0.00033 0.98350 D65 -0.86696 0.00001 0.00000 -0.00036 -0.00036 -0.86732 D66 2.70311 0.00002 0.00000 0.00167 0.00167 2.70477 D67 -1.21920 -0.00003 0.00000 0.00025 0.00025 -1.21894 D68 -3.06933 -0.00001 0.00000 -0.00043 -0.00043 -3.06976 D69 0.50074 0.00000 0.00000 0.00160 0.00160 0.50233 D70 1.70345 0.00000 0.00000 0.00021 0.00021 1.70367 D71 -1.30577 0.00001 0.00000 0.00064 0.00064 -1.30513 D72 -2.94119 0.00000 0.00000 0.00055 0.00055 -2.94064 D73 0.33277 0.00001 0.00000 0.00098 0.00098 0.33374 D74 -0.23510 -0.00001 0.00000 -0.00089 -0.00089 -0.23598 D75 3.03886 0.00000 0.00000 -0.00046 -0.00046 3.03840 D76 -0.00036 0.00000 0.00000 0.00012 0.00012 -0.00024 D77 3.00876 -0.00001 0.00000 -0.00046 -0.00046 3.00830 D78 -3.00914 0.00001 0.00000 0.00057 0.00057 -3.00857 D79 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D80 1.30460 0.00001 0.00000 -0.00023 -0.00023 1.30437 D81 -1.70496 0.00001 0.00000 0.00032 0.00032 -1.70464 D82 -0.33224 -0.00001 0.00000 -0.00115 -0.00115 -0.33339 D83 2.94139 -0.00001 0.00000 -0.00061 -0.00061 2.94079 D84 -3.04002 0.00000 0.00000 0.00076 0.00076 -3.03926 D85 0.23361 0.00001 0.00000 0.00131 0.00131 0.23492 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.002536 0.001800 NO RMS Displacement 0.000611 0.001200 YES Predicted change in Energy= 1.812827D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107631 -0.704705 -0.949591 2 6 0 1.221387 -1.452378 -0.318600 3 6 0 2.239021 -0.658711 0.427874 4 6 0 2.231249 0.685148 0.427789 5 6 0 1.204595 1.467001 -0.318883 6 6 0 0.099714 0.706562 -0.949853 7 1 0 -0.380973 -1.251045 -1.748038 8 1 0 3.000609 -1.238427 0.943519 9 1 0 2.986098 1.273668 0.943371 10 1 0 -0.395643 1.247201 -1.748002 11 8 0 1.333244 -2.671872 -0.407835 12 8 0 1.302695 2.687694 -0.408363 13 6 0 -1.078080 -0.006274 1.397481 14 1 0 -1.715111 -0.010852 2.297387 15 1 0 -0.040381 0.000184 1.729754 16 6 0 -1.495363 -1.163889 0.524044 17 1 0 -1.299011 -2.202357 0.767677 18 6 0 -2.590036 -0.714745 -0.235382 19 1 0 -3.238107 -1.347761 -0.832339 20 6 0 -1.510085 1.146748 0.525242 21 1 0 -1.326212 2.187384 0.769282 22 6 0 -2.598792 0.684584 -0.234781 23 1 0 -3.254728 1.309937 -0.831225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482437 0.000000 3 C 2.538178 1.490874 0.000000 4 C 2.887668 2.479100 1.343882 0.000000 5 C 2.513449 2.919427 2.479180 1.490917 0.000000 6 C 1.411289 2.513495 2.887687 2.538070 1.482279 7 H 1.083854 2.156708 3.456851 3.912388 3.456050 8 H 3.498292 2.191882 1.087187 2.134955 3.484059 9 H 3.972762 3.483978 2.134937 1.087188 2.191898 10 H 2.168105 3.456256 3.912594 3.456955 2.156723 11 O 2.380205 1.227860 2.360436 3.574111 4.141828 12 O 3.637234 4.141843 3.574133 2.360413 1.227893 13 C 2.720747 3.213052 3.516955 3.517105 3.213573 14 H 3.787702 4.188605 4.421534 4.421942 4.189702 15 H 2.774466 2.810293 2.706420 2.706398 2.810415 16 C 2.225317 2.859022 3.769625 4.161231 3.862885 17 H 2.677800 2.845149 3.875046 4.573396 4.573057 18 C 2.790627 3.883037 4.874714 5.064019 4.377923 19 H 3.408992 4.490207 5.662319 5.969464 5.284328 20 C 2.867057 3.863737 4.162326 3.770962 2.860874 21 H 3.657131 4.574015 4.574681 3.876707 2.847462 22 C 3.125028 4.378059 5.064384 4.875274 3.883941 23 H 3.921511 5.284768 5.970107 5.663163 4.491405 6 7 8 9 10 6 C 0.000000 7 H 2.168038 0.000000 8 H 3.972786 4.322006 0.000000 9 H 3.498160 4.995501 2.512137 0.000000 10 H 1.083841 2.498289 4.995714 4.322079 0.000000 11 O 3.637197 2.598737 2.580897 4.486087 4.488233 12 O 2.380180 4.488110 4.486080 2.580794 2.598847 13 C 2.721270 3.453940 4.284856 4.285093 3.454126 14 H 3.788515 4.436606 5.057461 5.058135 4.437214 15 H 2.774687 3.711686 3.376380 3.376350 3.711610 16 C 2.866222 2.532156 4.516113 5.118693 3.490692 17 H 3.656249 2.841938 4.409854 5.520488 4.363962 18 C 3.124954 2.730514 5.737539 6.036267 3.309473 19 H 3.921110 3.001845 6.487465 6.983249 3.956244 20 C 2.227358 3.491720 5.119607 4.517368 2.533715 21 H 2.679836 4.364994 5.521586 4.411485 2.843699 22 C 2.791728 3.309883 6.036526 5.738123 2.731344 23 H 3.410339 3.956974 6.983774 6.488329 3.003129 11 12 13 14 15 11 O 0.000000 12 O 5.359653 0.000000 13 C 4.022321 4.023260 0.000000 14 H 4.867415 4.869331 1.102570 0.000000 15 H 3.687278 3.687560 1.089618 1.768347 0.000000 16 C 3.338177 4.851103 1.509003 2.126625 2.219409 17 H 2.920794 5.662556 2.295266 2.704783 2.713104 18 C 4.387734 5.172993 2.335419 2.770538 3.297518 19 H 4.778150 6.089625 3.381922 3.728542 4.313552 20 C 4.851496 3.340339 1.508936 2.126634 2.219344 21 H 5.663098 2.923749 2.295286 2.705288 2.712878 22 C 5.172683 4.389098 2.335407 2.770631 3.297464 23 H 6.089626 4.779866 3.381912 3.728688 4.313477 16 17 18 19 20 16 C 0.000000 17 H 1.084586 0.000000 18 C 1.405976 2.210399 0.000000 19 H 2.216019 2.655273 1.084925 0.000000 20 C 2.310684 3.364496 2.282541 3.324403 0.000000 21 H 3.364489 4.389826 3.320986 4.326405 1.084568 22 C 2.282591 3.320961 1.399356 2.212741 1.405885 23 H 3.324445 4.326375 2.212731 2.657750 2.215944 21 22 23 21 H 0.000000 22 C 2.210432 0.000000 23 H 2.655317 1.084926 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 0.110116 -0.705489 -0.919455 2 6 0 1.196106 -1.459851 -0.249242 3 6 0 2.191153 -0.672326 0.533313 4 6 0 2.191450 0.671556 0.533274 5 6 0 1.196845 1.459577 -0.249425 6 6 0 0.110679 0.705800 -0.919661 7 1 0 -0.352908 -1.248867 -1.734985 8 1 0 2.930334 -1.256616 1.075708 9 1 0 2.930906 1.255522 1.075645 10 1 0 -0.352585 1.249423 -1.734874 11 8 0 1.303763 -2.679992 -0.334716 12 8 0 1.305399 2.679661 -0.335048 13 6 0 -1.154510 -0.000014 1.383910 14 1 0 -1.823312 -0.000790 2.260474 15 1 0 -0.129328 0.000207 1.753058 16 6 0 -1.547245 -1.155081 0.495840 17 1 0 -1.365959 -2.194715 0.746085 18 6 0 -2.611364 -0.699354 -0.302115 19 1 0 -3.241471 -1.328454 -0.922004 20 6 0 -1.548142 1.155603 0.497066 21 1 0 -1.366869 2.195110 0.747772 22 6 0 -2.611743 0.700002 -0.301491 23 1 0 -3.242180 1.329296 -0.920846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239314 0.8867656 0.5915447 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.4985168656 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= 215 RedAO= T EigKep= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jr814\Desktop\3rd year computational lab\Exercise2\eXo_opt+freq_as_TS_unfreeze_endo_JiajunREN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000013 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -575.526534851 A.U. after 9 cycles NFock= 9 Conv=0.31D-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 0.000017745 -0.000002184 -0.000011662 2 6 0.000000371 0.000000852 -0.000004165 3 6 0.000001289 0.000000504 -0.000000132 4 6 0.000000253 -0.000002943 -0.000000526 5 6 -0.000006108 0.000010904 0.000001369 6 6 0.000010079 -0.000003812 0.000003957 7 1 0.000002335 0.000004023 -0.000001570 8 1 0.000000188 -0.000000191 -0.000000114 9 1 0.000000543 0.000000028 -0.000000621 10 1 -0.000006638 -0.000000426 0.000001080 11 8 0.000005316 -0.000002062 0.000000678 12 8 -0.000000879 -0.000003303 0.000001804 13 6 -0.000005903 0.000001650 -0.000004559 14 1 0.000001269 0.000000463 -0.000000389 15 1 -0.000003050 0.000000500 0.000000687 16 6 -0.000036297 -0.000004095 0.000008345 17 1 -0.000001239 0.000004931 -0.000002969 18 6 0.000011243 0.000067741 0.000019646 19 1 0.000001405 0.000000501 -0.000000438 20 6 -0.000010242 -0.000012065 -0.000008522 21 1 0.000002156 0.000000221 -0.000001718 22 6 0.000014857 -0.000061202 0.000000764 23 1 0.000001308 -0.000000038 -0.000000944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067741 RMS 0.000013080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058735 RMS 0.000006495 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02239 0.00382 0.00516 0.00620 0.00921 Eigenvalues --- 0.01139 0.01214 0.01290 0.01534 0.01811 Eigenvalues --- 0.01976 0.02130 0.02142 0.02907 0.03105 Eigenvalues --- 0.03200 0.03651 0.03752 0.03809 0.04147 Eigenvalues --- 0.04537 0.04745 0.05271 0.05409 0.05578 Eigenvalues --- 0.06640 0.07632 0.07696 0.08167 0.08590 Eigenvalues --- 0.10187 0.10368 0.10897 0.11705 0.14326 Eigenvalues --- 0.15267 0.15624 0.17032 0.19820 0.21053 Eigenvalues --- 0.22189 0.23659 0.25507 0.28088 0.28849 Eigenvalues --- 0.29557 0.30583 0.31020 0.34106 0.34576 Eigenvalues --- 0.34658 0.35020 0.35068 0.38059 0.38418 Eigenvalues --- 0.38543 0.38691 0.39723 0.44613 0.46727 Eigenvalues --- 0.59525 0.88785 0.88975 Eigenvectors required to have negative eigenvalues: R4 R14 D10 D8 D60 1 -0.55101 -0.54839 0.16738 -0.16352 -0.15699 D69 D4 D54 D63 D41 1 0.15572 -0.12940 -0.12397 0.12356 0.12180 RFO step: Lambda0=6.245403191D-09 Lambda=-5.91985976D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018634 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80140 0.00000 0.00000 -0.00007 -0.00007 2.80133 R2 2.66695 0.00000 0.00000 0.00006 0.00006 2.66701 R3 2.04819 0.00000 0.00000 0.00000 0.00000 2.04818 R4 4.20524 0.00003 0.00000 0.00070 0.00070 4.20594 R5 2.81734 0.00000 0.00000 0.00003 0.00003 2.81737 R6 2.32032 0.00000 0.00000 0.00001 0.00001 2.32033 R7 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R8 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R9 2.81742 0.00000 0.00000 -0.00001 -0.00001 2.81741 R10 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R11 2.80110 0.00000 0.00000 0.00007 0.00007 2.80118 R12 2.32038 0.00000 0.00000 -0.00002 -0.00002 2.32036 R13 2.04816 0.00000 0.00000 0.00001 0.00001 2.04817 R14 4.20910 0.00000 0.00000 -0.00117 -0.00117 4.20793 R15 2.08356 0.00000 0.00000 0.00000 0.00000 2.08355 R16 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R17 2.85160 -0.00001 0.00000 -0.00004 -0.00004 2.85157 R18 2.85148 -0.00001 0.00000 0.00003 0.00003 2.85150 R19 2.04957 -0.00001 0.00000 -0.00001 -0.00001 2.04956 R20 2.65691 -0.00002 0.00000 -0.00002 -0.00002 2.65689 R21 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R22 2.64440 -0.00006 0.00000 -0.00025 -0.00025 2.64415 R23 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R24 2.65674 -0.00001 0.00000 0.00006 0.00006 2.65680 R25 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 2.10440 0.00000 0.00000 0.00003 0.00003 2.10443 A2 1.98015 0.00000 0.00000 0.00005 0.00005 1.98021 A3 1.72668 0.00001 0.00000 0.00015 0.00015 1.72683 A4 2.09601 0.00000 0.00000 -0.00003 -0.00003 2.09599 A5 1.77463 -0.00001 0.00000 -0.00022 -0.00022 1.77441 A6 1.62992 0.00000 0.00000 -0.00005 -0.00005 1.62987 A7 2.04592 0.00000 0.00000 -0.00002 -0.00002 2.04590 A8 2.13936 0.00001 0.00000 0.00005 0.00005 2.13942 A9 2.09778 0.00000 0.00000 -0.00003 -0.00003 2.09775 A10 2.12747 0.00000 0.00000 0.00002 0.00002 2.12749 A11 2.01725 0.00000 0.00000 -0.00001 -0.00001 2.01723 A12 2.13802 0.00000 0.00000 -0.00001 -0.00001 2.13801 A13 2.12753 0.00000 0.00000 -0.00001 -0.00001 2.12752 A14 2.13799 0.00000 0.00000 0.00000 0.00000 2.13799 A15 2.01721 0.00000 0.00000 0.00000 0.00000 2.01722 A16 2.04590 0.00000 0.00000 -0.00001 -0.00001 2.04589 A17 2.09765 0.00000 0.00000 0.00003 0.00003 2.09768 A18 2.13950 0.00000 0.00000 -0.00002 -0.00002 2.13949 A19 2.10453 0.00000 0.00000 -0.00004 -0.00004 2.10449 A20 2.09614 0.00000 0.00000 -0.00010 -0.00010 2.09604 A21 1.77374 0.00000 0.00000 0.00021 0.00021 1.77395 A22 1.98040 0.00000 0.00000 -0.00007 -0.00007 1.98033 A23 1.72686 0.00000 0.00000 0.00009 0.00009 1.72695 A24 1.62963 -0.00001 0.00000 0.00012 0.00012 1.62975 A25 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A26 1.88543 0.00000 0.00000 0.00004 0.00004 1.88547 A27 1.88552 0.00000 0.00000 -0.00001 -0.00001 1.88551 A28 2.03131 0.00000 0.00000 0.00000 0.00000 2.03131 A29 2.03130 0.00000 0.00000 0.00001 0.00001 2.03131 A30 1.74410 -0.00001 0.00000 -0.00003 -0.00003 1.74407 A31 1.59661 0.00000 0.00000 -0.00018 -0.00018 1.59643 A32 1.78843 0.00000 0.00000 0.00006 0.00006 1.78848 A33 1.70847 0.00000 0.00000 -0.00011 -0.00011 1.70837 A34 2.15848 0.00000 0.00000 0.00005 0.00005 2.15853 A35 1.85759 -0.00001 0.00000 -0.00001 -0.00001 1.85758 A36 2.17506 0.00000 0.00000 0.00006 0.00006 2.17512 A37 2.18449 0.00000 0.00000 -0.00004 -0.00004 2.18445 A38 1.90084 0.00001 0.00000 0.00004 0.00004 1.90088 A39 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A40 1.59569 0.00001 0.00000 0.00026 0.00026 1.59595 A41 1.78862 -0.00001 0.00000 -0.00002 -0.00002 1.78861 A42 1.70792 0.00000 0.00000 0.00017 0.00017 1.70809 A43 2.15864 0.00000 0.00000 -0.00003 -0.00003 2.15861 A44 1.85772 0.00000 0.00000 -0.00008 -0.00008 1.85764 A45 2.17529 0.00000 0.00000 -0.00006 -0.00006 2.17523 A46 1.90087 0.00001 0.00000 0.00003 0.00003 1.90090 A47 2.18945 0.00000 0.00000 0.00001 0.00001 2.18946 A48 2.18451 0.00000 0.00000 -0.00005 -0.00005 2.18446 D1 0.10874 0.00000 0.00000 -0.00006 -0.00006 0.10868 D2 -3.01593 0.00000 0.00000 0.00003 0.00003 -3.01590 D3 2.77935 0.00000 0.00000 0.00006 0.00006 2.77941 D4 -0.34533 0.00000 0.00000 0.00016 0.00016 -0.34517 D5 -1.79925 0.00001 0.00000 0.00009 0.00009 -1.79916 D6 1.35926 0.00001 0.00000 0.00018 0.00018 1.35944 D7 -0.00034 0.00000 0.00000 0.00019 0.00019 -0.00015 D8 2.64054 0.00000 0.00000 -0.00030 -0.00030 2.64024 D9 -1.88205 -0.00001 0.00000 -0.00005 -0.00005 -1.88210 D10 -2.64000 0.00000 0.00000 0.00003 0.00003 -2.63997 D11 0.00087 0.00000 0.00000 -0.00045 -0.00045 0.00042 D12 1.76148 0.00000 0.00000 -0.00021 -0.00021 1.76127 D13 1.88171 0.00000 0.00000 0.00024 0.00024 1.88195 D14 -1.76060 0.00001 0.00000 -0.00025 -0.00025 -1.76085 D15 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 1.49861 0.00000 0.00000 0.00001 0.00001 1.49863 D17 -0.68324 0.00000 0.00000 0.00001 0.00001 -0.68323 D18 -2.92033 -0.00001 0.00000 -0.00003 -0.00003 -2.92036 D19 -0.66446 0.00000 0.00000 0.00000 0.00000 -0.66447 D20 -2.84631 0.00000 0.00000 -0.00001 -0.00001 -2.84632 D21 1.19978 -0.00001 0.00000 -0.00005 -0.00005 1.19973 D22 -2.78813 0.00000 0.00000 0.00008 0.00008 -2.78805 D23 1.31321 0.00000 0.00000 0.00007 0.00007 1.31328 D24 -0.92388 0.00000 0.00000 0.00003 0.00003 -0.92385 D25 -0.11004 0.00000 0.00000 -0.00006 -0.00006 -0.11011 D26 3.06295 0.00000 0.00000 0.00001 0.00001 3.06296 D27 3.01505 0.00000 0.00000 -0.00015 -0.00015 3.01490 D28 -0.09514 0.00000 0.00000 -0.00008 -0.00008 -0.09522 D29 -0.00011 0.00000 0.00000 0.00005 0.00005 -0.00006 D30 -3.10801 0.00000 0.00000 0.00007 0.00007 -3.10793 D31 3.10790 0.00000 0.00000 -0.00002 -0.00002 3.10788 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.11004 0.00000 0.00000 0.00008 0.00008 0.11012 D34 -3.01479 0.00000 0.00000 0.00005 0.00005 -3.01475 D35 -3.06305 0.00000 0.00000 0.00006 0.00006 -3.06300 D36 0.09529 0.00000 0.00000 0.00003 0.00003 0.09532 D37 -0.10828 0.00000 0.00000 -0.00020 -0.00020 -0.10848 D38 -2.78000 0.00000 0.00000 0.00027 0.00027 -2.77974 D39 1.79879 0.00001 0.00000 0.00010 0.00010 1.79890 D40 3.01612 0.00000 0.00000 -0.00017 -0.00017 3.01595 D41 0.34440 0.00000 0.00000 0.00030 0.00030 0.34470 D42 -1.35999 0.00001 0.00000 0.00014 0.00014 -1.35985 D43 0.66447 0.00000 0.00000 0.00001 0.00001 0.66448 D44 2.84626 0.00000 0.00000 0.00004 0.00004 2.84630 D45 -1.19973 0.00000 0.00000 0.00003 0.00003 -1.19969 D46 -1.49851 0.00000 0.00000 -0.00005 -0.00005 -1.49857 D47 0.68327 0.00000 0.00000 -0.00002 -0.00002 0.68326 D48 2.92047 0.00000 0.00000 -0.00003 -0.00003 2.92045 D49 2.78801 0.00000 0.00000 -0.00002 -0.00002 2.78799 D50 -1.31338 0.00000 0.00000 0.00002 0.00002 -1.31337 D51 0.92382 0.00000 0.00000 0.00001 0.00001 0.92382 D52 -3.09484 0.00000 0.00000 -0.00023 -0.00023 -3.09506 D53 -1.24365 0.00000 0.00000 -0.00028 -0.00028 -1.24393 D54 1.46623 0.00000 0.00000 -0.00006 -0.00006 1.46617 D55 -0.98276 0.00000 0.00000 -0.00020 -0.00020 -0.98296 D56 0.86843 0.00000 0.00000 -0.00025 -0.00025 0.86818 D57 -2.70488 0.00000 0.00000 -0.00003 -0.00003 -2.70491 D58 1.21968 0.00000 0.00000 -0.00022 -0.00022 1.21946 D59 3.07086 0.00000 0.00000 -0.00027 -0.00027 3.07060 D60 -0.50245 0.00000 0.00000 -0.00005 -0.00005 -0.50250 D61 3.09564 0.00000 0.00000 -0.00017 -0.00017 3.09547 D62 1.24482 0.00000 0.00000 -0.00033 -0.00033 1.24450 D63 -1.46627 0.00000 0.00000 0.00008 0.00008 -1.46619 D64 0.98350 0.00000 0.00000 -0.00017 -0.00017 0.98333 D65 -0.86732 0.00000 0.00000 -0.00032 -0.00032 -0.86764 D66 2.70477 0.00000 0.00000 0.00008 0.00008 2.70486 D67 -1.21894 0.00000 0.00000 -0.00014 -0.00014 -1.21909 D68 -3.06976 0.00000 0.00000 -0.00030 -0.00030 -3.07006 D69 0.50233 0.00000 0.00000 0.00011 0.00011 0.50244 D70 1.70367 0.00000 0.00000 0.00022 0.00022 1.70388 D71 -1.30513 0.00000 0.00000 0.00020 0.00020 -1.30494 D72 -2.94064 0.00000 0.00000 -0.00001 -0.00001 -2.94065 D73 0.33374 0.00000 0.00000 -0.00003 -0.00003 0.33371 D74 -0.23598 0.00000 0.00000 0.00021 0.00021 -0.23578 D75 3.03840 0.00000 0.00000 0.00019 0.00019 3.03859 D76 -0.00024 0.00000 0.00000 0.00012 0.00012 -0.00012 D77 3.00830 0.00000 0.00000 0.00003 0.00003 3.00833 D78 -3.00857 0.00000 0.00000 0.00011 0.00011 -3.00846 D79 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D80 1.30437 0.00001 0.00000 0.00017 0.00017 1.30454 D81 -1.70464 0.00001 0.00000 0.00026 0.00026 -1.70438 D82 -0.33339 0.00000 0.00000 -0.00015 -0.00015 -0.33354 D83 2.94079 0.00000 0.00000 -0.00006 -0.00006 2.94073 D84 -3.03926 0.00000 0.00000 0.00025 0.00025 -3.03901 D85 0.23492 0.00000 0.00000 0.00034 0.00034 0.23526 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000665 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-2.647660D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4824 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4113 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0839 -DE/DX = 0.0 ! ! R4 R(1,16) 2.2253 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4909 -DE/DX = 0.0 ! ! R6 R(2,11) 1.2279 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3439 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0872 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4909 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0872 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4823 -DE/DX = 0.0 ! ! R12 R(5,12) 1.2279 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0838 -DE/DX = 0.0 ! ! R14 R(6,20) 2.2274 -DE/DX = 0.0 ! ! R15 R(13,14) 1.1026 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0896 -DE/DX = 0.0 ! ! R17 R(13,16) 1.509 -DE/DX = 0.0 ! ! R18 R(13,20) 1.5089 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0846 -DE/DX = 0.0 ! ! R20 R(16,18) 1.406 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0849 -DE/DX = 0.0 ! ! R22 R(18,22) 1.3994 -DE/DX = -0.0001 ! ! R23 R(20,21) 1.0846 -DE/DX = 0.0 ! ! R24 R(20,22) 1.4059 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5733 -DE/DX = 0.0 ! ! A2 A(2,1,7) 113.4544 -DE/DX = 0.0 ! ! A3 A(2,1,16) 98.9317 -DE/DX = 0.0 ! ! A4 A(6,1,7) 120.0926 -DE/DX = 0.0 ! ! A5 A(6,1,16) 101.6788 -DE/DX = 0.0 ! ! A6 A(7,1,16) 93.3876 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.2223 -DE/DX = 0.0 ! ! A8 A(1,2,11) 122.5766 -DE/DX = 0.0 ! ! A9 A(3,2,11) 120.194 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.8949 -DE/DX = 0.0 ! ! A11 A(2,3,8) 115.5797 -DE/DX = 0.0 ! ! A12 A(4,3,8) 122.4998 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.8984 -DE/DX = 0.0 ! ! A14 A(3,4,9) 122.4979 -DE/DX = 0.0 ! ! A15 A(5,4,9) 115.5778 -DE/DX = 0.0 ! ! A16 A(4,5,6) 117.2216 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.1865 -DE/DX = 0.0 ! ! A18 A(6,5,12) 122.5845 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.5807 -DE/DX = 0.0 ! ! A20 A(1,6,10) 120.1 -DE/DX = 0.0 ! ! A21 A(1,6,20) 101.6279 -DE/DX = 0.0 ! ! A22 A(5,6,10) 113.4683 -DE/DX = 0.0 ! ! A23 A(5,6,20) 98.9417 -DE/DX = 0.0 ! ! A24 A(10,6,20) 93.3707 -DE/DX = 0.0 ! ! A25 A(14,13,15) 107.54 -DE/DX = 0.0 ! ! A26 A(14,13,16) 108.0273 -DE/DX = 0.0 ! ! A27 A(14,13,20) 108.0325 -DE/DX = 0.0 ! ! A28 A(15,13,16) 116.3854 -DE/DX = 0.0 ! ! A29 A(15,13,20) 116.385 -DE/DX = 0.0 ! ! A30 A(16,13,20) 99.9297 -DE/DX = 0.0 ! ! A31 A(1,16,13) 91.4789 -DE/DX = 0.0 ! ! A32 A(1,16,17) 102.4693 -DE/DX = 0.0 ! ! A33 A(1,16,18) 97.8883 -DE/DX = 0.0 ! ! A34 A(13,16,17) 123.6719 -DE/DX = 0.0 ! ! A35 A(13,16,18) 106.4321 -DE/DX = 0.0 ! ! A36 A(17,16,18) 124.6218 -DE/DX = 0.0 ! ! A37 A(16,18,19) 125.1622 -DE/DX = 0.0 ! ! A38 A(16,18,22) 108.9103 -DE/DX = 0.0 ! ! A39 A(19,18,22) 125.4472 -DE/DX = 0.0 ! ! A40 A(6,20,13) 91.4262 -DE/DX = 0.0 ! ! A41 A(6,20,21) 102.4805 -DE/DX = 0.0 ! ! A42 A(6,20,22) 97.8568 -DE/DX = 0.0 ! ! A43 A(13,20,21) 123.6812 -DE/DX = 0.0 ! ! A44 A(13,20,22) 106.4396 -DE/DX = 0.0 ! ! A45 A(21,20,22) 124.6351 -DE/DX = 0.0 ! ! A46 A(18,22,20) 108.912 -DE/DX = 0.0 ! ! A47 A(18,22,23) 125.4462 -DE/DX = 0.0 ! ! A48 A(20,22,23) 125.163 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 6.2302 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -172.8003 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 159.2449 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) -19.7857 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -103.0897 -DE/DX = 0.0 ! ! D6 D(16,1,2,11) 77.8798 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0193 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 151.2916 -DE/DX = 0.0 ! ! D9 D(2,1,6,20) -107.8332 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -151.2608 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 0.0501 -DE/DX = 0.0 ! ! D12 D(7,1,6,20) 100.9253 -DE/DX = 0.0 ! ! D13 D(16,1,6,5) 107.8142 -DE/DX = 0.0 ! ! D14 D(16,1,6,10) -100.8749 -DE/DX = 0.0 ! ! D15 D(16,1,6,20) 0.0002 -DE/DX = 0.0 ! ! D16 D(2,1,16,13) 85.8641 -DE/DX = 0.0 ! ! D17 D(2,1,16,17) -39.1465 -DE/DX = 0.0 ! ! D18 D(2,1,16,18) -167.3226 -DE/DX = 0.0 ! ! D19 D(6,1,16,13) -38.071 -DE/DX = 0.0 ! ! D20 D(6,1,16,17) -163.0817 -DE/DX = 0.0 ! ! D21 D(6,1,16,18) 68.7423 -DE/DX = 0.0 ! ! D22 D(7,1,16,13) -159.748 -DE/DX = 0.0 ! ! D23 D(7,1,16,17) 75.2414 -DE/DX = 0.0 ! ! D24 D(7,1,16,18) -52.9347 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -6.305 -DE/DX = 0.0 ! ! D26 D(1,2,3,8) 175.4942 -DE/DX = 0.0 ! ! D27 D(11,2,3,4) 172.7498 -DE/DX = 0.0 ! ! D28 D(11,2,3,8) -5.451 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.0061 -DE/DX = 0.0 ! ! D30 D(2,3,4,9) -178.0756 -DE/DX = 0.0 ! ! D31 D(8,3,4,5) 178.0697 -DE/DX = 0.0 ! ! D32 D(8,3,4,9) 0.0001 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) 6.305 -DE/DX = 0.0 ! ! D34 D(3,4,5,12) -172.735 -DE/DX = 0.0 ! ! D35 D(9,4,5,6) -175.5 -DE/DX = 0.0 ! ! D36 D(9,4,5,12) 5.46 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -6.2041 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) -159.2823 -DE/DX = 0.0 ! ! D39 D(4,5,6,20) 103.0633 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) 172.811 -DE/DX = 0.0 ! ! D41 D(12,5,6,10) 19.7329 -DE/DX = 0.0 ! ! D42 D(12,5,6,20) -77.9216 -DE/DX = 0.0 ! ! D43 D(1,6,20,13) 38.0715 -DE/DX = 0.0 ! ! D44 D(1,6,20,21) 163.0787 -DE/DX = 0.0 ! ! D45 D(1,6,20,22) -68.7392 -DE/DX = 0.0 ! ! D46 D(5,6,20,13) -85.8585 -DE/DX = 0.0 ! ! D47 D(5,6,20,21) 39.1488 -DE/DX = 0.0 ! ! D48 D(5,6,20,22) 167.3309 -DE/DX = 0.0 ! ! D49 D(10,6,20,13) 159.7414 -DE/DX = 0.0 ! ! D50 D(10,6,20,21) -75.2514 -DE/DX = 0.0 ! ! D51 D(10,6,20,22) 52.9307 -DE/DX = 0.0 ! ! D52 D(14,13,16,1) -177.3211 -DE/DX = 0.0 ! ! D53 D(14,13,16,17) -71.2559 -DE/DX = 0.0 ! ! D54 D(14,13,16,18) 84.0086 -DE/DX = 0.0 ! ! D55 D(15,13,16,1) -56.3079 -DE/DX = 0.0 ! ! D56 D(15,13,16,17) 49.7573 -DE/DX = 0.0 ! ! D57 D(15,13,16,18) -154.9783 -DE/DX = 0.0 ! ! D58 D(20,13,16,1) 69.8823 -DE/DX = 0.0 ! ! D59 D(20,13,16,17) 175.9475 -DE/DX = 0.0 ! ! D60 D(20,13,16,18) -28.788 -DE/DX = 0.0 ! ! D61 D(14,13,20,6) 177.3671 -DE/DX = 0.0 ! ! D62 D(14,13,20,21) 71.3231 -DE/DX = 0.0 ! ! D63 D(14,13,20,22) -84.011 -DE/DX = 0.0 ! ! D64 D(15,13,20,6) 56.3502 -DE/DX = 0.0 ! ! D65 D(15,13,20,21) -49.6938 -DE/DX = 0.0 ! ! D66 D(15,13,20,22) 154.9722 -DE/DX = 0.0 ! ! D67 D(16,13,20,6) -69.8403 -DE/DX = 0.0 ! ! D68 D(16,13,20,21) -175.8843 -DE/DX = 0.0 ! ! D69 D(16,13,20,22) 28.7816 -DE/DX = 0.0 ! ! D70 D(1,16,18,19) 97.6129 -DE/DX = 0.0 ! ! D71 D(1,16,18,22) -74.7786 -DE/DX = 0.0 ! ! D72 D(13,16,18,19) -168.4863 -DE/DX = 0.0 ! ! D73 D(13,16,18,22) 19.1221 -DE/DX = 0.0 ! ! D74 D(17,16,18,19) -13.5207 -DE/DX = 0.0 ! ! D75 D(17,16,18,22) 174.0877 -DE/DX = 0.0 ! ! D76 D(16,18,22,20) -0.0138 -DE/DX = 0.0 ! ! D77 D(16,18,22,23) 172.3628 -DE/DX = 0.0 ! ! D78 D(19,18,22,20) -172.3783 -DE/DX = 0.0 ! ! D79 D(19,18,22,23) -0.0017 -DE/DX = 0.0 ! ! D80 D(6,20,22,18) 74.7349 -DE/DX = 0.0 ! ! D81 D(6,20,22,23) -97.6685 -DE/DX = 0.0 ! ! D82 D(13,20,22,18) -19.1018 -DE/DX = 0.0 ! ! D83 D(13,20,22,23) 168.4948 -DE/DX = 0.0 ! ! D84 D(21,20,22,18) -174.1366 -DE/DX = 0.0 ! ! D85 D(21,20,22,23) 13.46 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107631 -0.704705 -0.949591 2 6 0 1.221387 -1.452378 -0.318600 3 6 0 2.239021 -0.658711 0.427874 4 6 0 2.231249 0.685148 0.427789 5 6 0 1.204595 1.467001 -0.318883 6 6 0 0.099714 0.706562 -0.949853 7 1 0 -0.380973 -1.251045 -1.748038 8 1 0 3.000609 -1.238427 0.943519 9 1 0 2.986098 1.273668 0.943371 10 1 0 -0.395643 1.247201 -1.748002 11 8 0 1.333244 -2.671872 -0.407835 12 8 0 1.302695 2.687694 -0.408363 13 6 0 -1.078080 -0.006274 1.397481 14 1 0 -1.715111 -0.010852 2.297387 15 1 0 -0.040381 0.000184 1.729754 16 6 0 -1.495363 -1.163889 0.524044 17 1 0 -1.299011 -2.202357 0.767677 18 6 0 -2.590036 -0.714745 -0.235382 19 1 0 -3.238107 -1.347761 -0.832339 20 6 0 -1.510085 1.146748 0.525242 21 1 0 -1.326212 2.187384 0.769282 22 6 0 -2.598792 0.684584 -0.234781 23 1 0 -3.254728 1.309937 -0.831225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482437 0.000000 3 C 2.538178 1.490874 0.000000 4 C 2.887668 2.479100 1.343882 0.000000 5 C 2.513449 2.919427 2.479180 1.490917 0.000000 6 C 1.411289 2.513495 2.887687 2.538070 1.482279 7 H 1.083854 2.156708 3.456851 3.912388 3.456050 8 H 3.498292 2.191882 1.087187 2.134955 3.484059 9 H 3.972762 3.483978 2.134937 1.087188 2.191898 10 H 2.168105 3.456256 3.912594 3.456955 2.156723 11 O 2.380205 1.227860 2.360436 3.574111 4.141828 12 O 3.637234 4.141843 3.574133 2.360413 1.227893 13 C 2.720747 3.213052 3.516955 3.517105 3.213573 14 H 3.787702 4.188605 4.421534 4.421942 4.189702 15 H 2.774466 2.810293 2.706420 2.706398 2.810415 16 C 2.225317 2.859022 3.769625 4.161231 3.862885 17 H 2.677800 2.845149 3.875046 4.573396 4.573057 18 C 2.790627 3.883037 4.874714 5.064019 4.377923 19 H 3.408992 4.490207 5.662319 5.969464 5.284328 20 C 2.867057 3.863737 4.162326 3.770962 2.860874 21 H 3.657131 4.574015 4.574681 3.876707 2.847462 22 C 3.125028 4.378059 5.064384 4.875274 3.883941 23 H 3.921511 5.284768 5.970107 5.663163 4.491405 6 7 8 9 10 6 C 0.000000 7 H 2.168038 0.000000 8 H 3.972786 4.322006 0.000000 9 H 3.498160 4.995501 2.512137 0.000000 10 H 1.083841 2.498289 4.995714 4.322079 0.000000 11 O 3.637197 2.598737 2.580897 4.486087 4.488233 12 O 2.380180 4.488110 4.486080 2.580794 2.598847 13 C 2.721270 3.453940 4.284856 4.285093 3.454126 14 H 3.788515 4.436606 5.057461 5.058135 4.437214 15 H 2.774687 3.711686 3.376380 3.376350 3.711610 16 C 2.866222 2.532156 4.516113 5.118693 3.490692 17 H 3.656249 2.841938 4.409854 5.520488 4.363962 18 C 3.124954 2.730514 5.737539 6.036267 3.309473 19 H 3.921110 3.001845 6.487465 6.983249 3.956244 20 C 2.227358 3.491720 5.119607 4.517368 2.533715 21 H 2.679836 4.364994 5.521586 4.411485 2.843699 22 C 2.791728 3.309883 6.036526 5.738123 2.731344 23 H 3.410339 3.956974 6.983774 6.488329 3.003129 11 12 13 14 15 11 O 0.000000 12 O 5.359653 0.000000 13 C 4.022321 4.023260 0.000000 14 H 4.867415 4.869331 1.102570 0.000000 15 H 3.687278 3.687560 1.089618 1.768347 0.000000 16 C 3.338177 4.851103 1.509003 2.126625 2.219409 17 H 2.920794 5.662556 2.295266 2.704783 2.713104 18 C 4.387734 5.172993 2.335419 2.770538 3.297518 19 H 4.778150 6.089625 3.381922 3.728542 4.313552 20 C 4.851496 3.340339 1.508936 2.126634 2.219344 21 H 5.663098 2.923749 2.295286 2.705288 2.712878 22 C 5.172683 4.389098 2.335407 2.770631 3.297464 23 H 6.089626 4.779866 3.381912 3.728688 4.313477 16 17 18 19 20 16 C 0.000000 17 H 1.084586 0.000000 18 C 1.405976 2.210399 0.000000 19 H 2.216019 2.655273 1.084925 0.000000 20 C 2.310684 3.364496 2.282541 3.324403 0.000000 21 H 3.364489 4.389826 3.320986 4.326405 1.084568 22 C 2.282591 3.320961 1.399356 2.212741 1.405885 23 H 3.324445 4.326375 2.212731 2.657750 2.215944 21 22 23 21 H 0.000000 22 C 2.210432 0.000000 23 H 2.655317 1.084926 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 0.110116 -0.705489 -0.919455 2 6 0 1.196106 -1.459851 -0.249242 3 6 0 2.191153 -0.672326 0.533313 4 6 0 2.191450 0.671556 0.533274 5 6 0 1.196845 1.459577 -0.249425 6 6 0 0.110679 0.705800 -0.919661 7 1 0 -0.352908 -1.248867 -1.734985 8 1 0 2.930334 -1.256616 1.075708 9 1 0 2.930906 1.255522 1.075645 10 1 0 -0.352585 1.249423 -1.734874 11 8 0 1.303763 -2.679992 -0.334716 12 8 0 1.305399 2.679661 -0.335048 13 6 0 -1.154510 -0.000014 1.383910 14 1 0 -1.823312 -0.000790 2.260474 15 1 0 -0.129328 0.000207 1.753058 16 6 0 -1.547245 -1.155081 0.495840 17 1 0 -1.365959 -2.194715 0.746085 18 6 0 -2.611364 -0.699354 -0.302115 19 1 0 -3.241471 -1.328454 -0.922004 20 6 0 -1.548142 1.155603 0.497066 21 1 0 -1.366869 2.195110 0.747772 22 6 0 -2.611743 0.700002 -0.301491 23 1 0 -3.242180 1.329296 -0.920846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239314 0.8867656 0.5915447 ********************************************************************** 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13738 -19.13731 -10.27829 -10.27823 -10.22333 Alpha occ. eigenvalues -- -10.22331 -10.21701 -10.21619 -10.20898 -10.20798 Alpha occ. eigenvalues -- -10.20748 -10.20658 -10.20604 -1.03518 -1.03315 Alpha occ. eigenvalues -- -0.88724 -0.83576 -0.76865 -0.72793 -0.72487 Alpha occ. eigenvalues -- -0.68782 -0.62359 -0.58754 -0.57409 -0.54807 Alpha occ. eigenvalues -- -0.53574 -0.49168 -0.48629 -0.47397 -0.46923 Alpha occ. eigenvalues -- -0.44180 -0.41913 -0.40928 -0.40532 -0.39947 Alpha occ. eigenvalues -- -0.39484 -0.38956 -0.38867 -0.38103 -0.37271 Alpha occ. eigenvalues -- -0.33444 -0.28741 -0.25598 -0.25576 -0.25008 Alpha occ. eigenvalues -- -0.24350 Alpha virt. eigenvalues -- -0.09990 -0.03683 -0.01299 0.03530 0.06750 Alpha virt. eigenvalues -- 0.09522 0.10486 0.12824 0.13238 0.13536 Alpha virt. eigenvalues -- 0.15170 0.15590 0.15962 0.17005 0.17079 Alpha virt. eigenvalues -- 0.18744 0.19215 0.21096 0.22012 0.25352 Alpha virt. eigenvalues -- 0.28250 0.29461 0.29981 0.32263 0.34276 Alpha virt. eigenvalues -- 0.36388 0.39857 0.45834 0.46696 0.47957 Alpha virt. eigenvalues -- 0.49607 0.51999 0.52128 0.53036 0.53641 Alpha virt. eigenvalues -- 0.55467 0.57275 0.57828 0.58671 0.59286 Alpha virt. eigenvalues -- 0.61079 0.62471 0.63899 0.65215 0.65500 Alpha virt. eigenvalues -- 0.67641 0.67943 0.68510 0.72188 0.73955 Alpha virt. eigenvalues -- 0.73981 0.78868 0.79702 0.80345 0.81981 Alpha virt. eigenvalues -- 0.82478 0.82490 0.82716 0.83428 0.84799 Alpha virt. eigenvalues -- 0.86110 0.88184 0.88397 0.89341 0.91000 Alpha virt. eigenvalues -- 0.91387 0.93182 0.94844 0.98569 1.01503 Alpha virt. eigenvalues -- 1.02556 1.03787 1.04649 1.05894 1.06135 Alpha virt. eigenvalues -- 1.09491 1.11592 1.14930 1.16927 1.20942 Alpha virt. eigenvalues -- 1.22202 1.22414 1.23077 1.27284 1.32110 Alpha virt. eigenvalues -- 1.32561 1.39186 1.40230 1.40936 1.43471 Alpha virt. eigenvalues -- 1.44657 1.46105 1.47067 1.51418 1.52254 Alpha virt. eigenvalues -- 1.58375 1.63783 1.64470 1.66247 1.70207 Alpha virt. eigenvalues -- 1.77004 1.77207 1.79797 1.82734 1.83857 Alpha virt. eigenvalues -- 1.84605 1.87608 1.89138 1.89569 1.89791 Alpha virt. eigenvalues -- 1.90943 1.93125 1.95700 1.98326 1.98966 Alpha virt. eigenvalues -- 2.03348 2.05075 2.06066 2.07008 2.07436 Alpha virt. eigenvalues -- 2.09046 2.11476 2.13013 2.17999 2.18851 Alpha virt. eigenvalues -- 2.22714 2.25615 2.25651 2.28315 2.30653 Alpha virt. eigenvalues -- 2.32434 2.37547 2.37586 2.40376 2.45159 Alpha virt. eigenvalues -- 2.45285 2.52409 2.57315 2.58326 2.59382 Alpha virt. eigenvalues -- 2.61405 2.62377 2.63838 2.66183 2.66451 Alpha virt. eigenvalues -- 2.69009 2.71290 2.76350 2.84391 2.92096 Alpha virt. eigenvalues -- 2.95081 2.96445 2.97527 3.02390 3.18324 Alpha virt. eigenvalues -- 3.25173 4.03095 4.03776 4.10318 4.16791 Alpha virt. eigenvalues -- 4.22065 4.31876 4.35932 4.36360 4.46112 Alpha virt. eigenvalues -- 4.52089 4.63742 4.64168 4.90996 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13738 -19.13731 -10.27829 -10.27823 -10.22333 1 1 C 1S 0.00005 0.00001 0.00186 0.00016 0.00029 2 2S 0.00030 0.00000 -0.00049 0.00005 0.00117 3 2PX -0.00004 0.00003 -0.00014 -0.00010 0.00002 4 2PY 0.00003 0.00009 0.00002 -0.00014 -0.00012 5 2PZ 0.00006 0.00000 -0.00011 -0.00001 0.00012 6 3S -0.00321 0.00177 0.01036 -0.00432 -0.00807 7 3PX -0.00109 0.00024 0.00400 -0.00116 0.00067 8 3PY -0.00139 0.00075 0.00228 -0.00171 -0.00133 9 3PZ -0.00142 0.00044 0.00321 -0.00111 -0.00287 10 4XX 0.00002 0.00001 -0.00030 -0.00001 0.00009 11 4YY 0.00000 0.00004 -0.00028 -0.00002 0.00029 12 4ZZ 0.00009 0.00003 -0.00031 -0.00003 0.00017 13 4XY 0.00000 -0.00002 0.00021 0.00000 0.00003 14 4XZ -0.00004 -0.00001 -0.00001 0.00001 0.00014 15 4YZ 0.00001 0.00002 0.00010 -0.00001 -0.00004 16 2 C 1S -0.00006 0.00003 0.99039 0.07257 -0.00002 17 2S 0.00025 0.00012 0.04937 0.00326 -0.00002 18 2PX -0.00002 0.00001 -0.00001 0.00000 -0.00018 19 2PY -0.00005 0.00002 -0.00054 -0.00009 0.00009 20 2PZ 0.00002 0.00000 0.00004 0.00003 0.00000 21 3S -0.00187 -0.00068 -0.01517 0.00198 0.00062 22 3PX -0.00069 -0.00001 0.00147 -0.00001 -0.00107 23 3PY 0.00639 -0.00107 -0.01040 0.00256 0.00152 24 3PZ 0.00031 -0.00016 -0.00065 0.00024 -0.00024 25 4XX -0.00006 0.00001 -0.00913 -0.00074 0.00016 26 4YY -0.00096 0.00006 -0.00805 -0.00073 0.00010 27 4ZZ -0.00011 0.00004 -0.00914 -0.00078 0.00003 28 4XY 0.00009 0.00000 -0.00013 -0.00001 -0.00005 29 4XZ 0.00003 -0.00003 0.00006 0.00007 -0.00001 30 4YZ -0.00005 0.00000 0.00010 0.00002 0.00004 31 3 C 1S 0.00002 0.00001 0.00201 0.00020 -0.00009 32 2S 0.00019 0.00002 -0.00047 0.00009 -0.00004 33 2PX 0.00000 -0.00003 0.00019 0.00003 0.00003 34 2PY 0.00004 0.00009 0.00005 -0.00013 0.00002 35 2PZ 0.00000 -0.00002 0.00016 0.00008 0.00003 36 3S -0.00235 0.00197 0.01028 -0.00550 -0.00055 37 3PX 0.00143 -0.00045 -0.00454 0.00170 -0.00004 38 3PY -0.00165 0.00062 0.00307 -0.00193 -0.00090 39 3PZ 0.00095 -0.00028 -0.00307 0.00103 -0.00012 40 4XX 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44 4XZ 0.00470 45 4YZ 0.00880 46 4 C 1S 1.99202 47 2S 0.71541 48 2PX 0.66492 49 2PY 0.78494 50 2PZ 0.60994 51 3S 0.57188 52 3PX 0.29892 53 3PY 0.17655 54 3PZ 0.34598 55 4XX -0.00554 56 4YY 0.00401 57 4ZZ -0.01446 58 4XY 0.01135 59 4XZ 0.00471 60 4YZ 0.00880 61 5 C 1S 1.99233 62 2S 0.72859 63 2PX 0.66084 64 2PY 0.73741 65 2PZ 0.57486 66 3S 0.38513 67 3PX 0.15527 68 3PY 0.02522 69 3PZ 0.23247 70 4XX -0.01075 71 4YY 0.01155 72 4ZZ -0.01910 73 4XY 0.03259 74 4XZ 0.00524 75 4YZ 0.02441 76 6 C 1S 1.99266 77 2S 0.69754 78 2PX 0.63967 79 2PY 0.75035 80 2PZ 0.66102 81 3S 0.61603 82 3PX 0.31609 83 3PY 0.19002 84 3PZ 0.35147 85 4XX -0.01128 86 4YY 0.00194 87 4ZZ -0.00626 88 4XY 0.00870 89 4XZ 0.00525 90 4YZ 0.00960 91 7 H 1S 0.52858 92 2S 0.30803 93 8 H 1S 0.52715 94 2S 0.31106 95 9 H 1S 0.52716 96 2S 0.31105 97 10 H 1S 0.52858 98 2S 0.30811 99 11 O 1S 1.99244 100 2S 0.90618 101 2PX 1.03000 102 2PY 0.91904 103 2PZ 0.90990 104 3S 1.06531 105 3PX 0.64636 106 3PY 0.44308 107 3PZ 0.58710 108 4XX -0.01416 109 4YY -0.00029 110 4ZZ -0.01181 111 4XY 0.00789 112 4XZ 0.00024 113 4YZ 0.00904 114 12 O 1S 1.99244 115 2S 0.90618 116 2PX 1.02997 117 2PY 0.91900 118 2PZ 0.90996 119 3S 1.06529 120 3PX 0.64635 121 3PY 0.44315 122 3PZ 0.58715 123 4XX -0.01416 124 4YY -0.00029 125 4ZZ -0.01180 126 4XY 0.00789 127 4XZ 0.00024 128 4YZ 0.00904 129 13 C 1S 1.99220 130 2S 0.68619 131 2PX 0.73581 132 2PY 0.67646 133 2PZ 0.71075 134 3S 0.59783 135 3PX 0.35505 136 3PY 0.25504 137 3PZ 0.27523 138 4XX 0.00817 139 4YY -0.00785 140 4ZZ 0.00045 141 4XY 0.00609 142 4XZ 0.01175 143 4YZ 0.01008 144 14 H 1S 0.51600 145 2S 0.30093 146 15 H 1S 0.52765 147 2S 0.30732 148 16 C 1S 1.99268 149 2S 0.71014 150 2PX 0.63479 151 2PY 0.74985 152 2PZ 0.62107 153 3S 0.61805 154 3PX 0.30487 155 3PY 0.23020 156 3PZ 0.27437 157 4XX -0.01240 158 4YY 0.01450 159 4ZZ -0.01225 160 4XY 0.00565 161 4XZ 0.00619 162 4YZ 0.00832 163 17 H 1S 0.52645 164 2S 0.30578 165 18 C 1S 1.99202 166 2S 0.71243 167 2PX 0.66167 168 2PY 0.75214 169 2PZ 0.65505 170 3S 0.51503 171 3PX 0.26481 172 3PY 0.20141 173 3PZ 0.32591 174 4XX -0.00671 175 4YY 0.00276 176 4ZZ -0.01065 177 4XY 0.00964 178 4XZ 0.00627 179 4YZ 0.00894 180 19 H 1S 0.52922 181 2S 0.32573 182 20 C 1S 1.99268 183 2S 0.71019 184 2PX 0.63472 185 2PY 0.74988 186 2PZ 0.62107 187 3S 0.61790 188 3PX 0.30495 189 3PY 0.23000 190 3PZ 0.27447 191 4XX -0.01241 192 4YY 0.01450 193 4ZZ -0.01225 194 4XY 0.00565 195 4XZ 0.00618 196 4YZ 0.00832 197 21 H 1S 0.52646 198 2S 0.30581 199 22 C 1S 1.99202 200 2S 0.71244 201 2PX 0.66170 202 2PY 0.75213 203 2PZ 0.65507 204 3S 0.51496 205 3PX 0.26493 206 3PY 0.20135 207 3PZ 0.32589 208 4XX -0.00671 209 4YY 0.00277 210 4ZZ -0.01065 211 4XY 0.00965 212 4XZ 0.00626 213 4YZ 0.00894 214 23 H 1S 0.52923 215 2S 0.32574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.421896 0.350814 -0.109470 -0.001139 -0.006512 0.303608 2 C 0.350814 4.407605 0.372422 -0.015868 -0.018530 -0.006528 3 C -0.109470 0.372422 5.250383 0.415599 -0.015873 -0.001138 4 C -0.001139 -0.015868 0.415599 5.250509 0.372327 -0.109497 5 C -0.006512 -0.018530 -0.015873 0.372327 4.407380 0.351084 6 C 0.303608 -0.006528 -0.001138 -0.109497 0.351084 5.421517 7 H 0.351096 -0.031542 0.006350 -0.000556 0.002515 -0.030742 8 H 0.006803 -0.031642 0.342220 -0.034466 0.003336 -0.000713 9 H -0.000713 0.003337 -0.034475 0.342212 -0.031631 0.006805 10 H -0.030767 0.002517 -0.000556 0.006354 -0.031533 0.351065 11 O -0.073566 0.509280 -0.066240 0.005979 -0.000066 0.005181 12 O 0.005182 -0.000067 0.005983 -0.066258 0.509333 -0.073552 13 C -0.012481 -0.005199 -0.003430 -0.003438 -0.005184 -0.012420 14 H 0.003332 0.000065 -0.000002 -0.000002 0.000066 0.003326 15 H -0.004800 -0.000045 0.008239 0.008236 -0.000043 -0.004805 16 C 0.100196 -0.002329 -0.000195 -0.000597 0.000198 -0.031528 17 H -0.018356 0.000714 0.000271 -0.000072 0.000022 0.001409 18 C -0.007332 0.000364 0.000027 -0.000022 0.000426 -0.024410 19 H -0.000250 -0.000049 0.000002 0.000000 0.000006 -0.000168 20 C -0.031436 0.000202 -0.000595 -0.000190 -0.002278 0.100026 21 H 0.001399 0.000022 -0.000072 0.000269 0.000712 -0.018267 22 C -0.024367 0.000427 -0.000022 0.000027 0.000360 -0.007198 23 H -0.000167 0.000006 0.000000 0.000002 -0.000049 -0.000246 7 8 9 10 11 12 1 C 0.351096 0.006803 -0.000713 -0.030767 -0.073566 0.005182 2 C -0.031542 -0.031642 0.003337 0.002517 0.509280 -0.000067 3 C 0.006350 0.342220 -0.034475 -0.000556 -0.066240 0.005983 4 C -0.000556 -0.034466 0.342212 0.006354 0.005979 -0.066258 5 C 0.002515 0.003336 -0.031631 -0.031533 -0.000066 0.509333 6 C -0.030742 -0.000713 0.006805 0.351065 0.005181 -0.073552 7 H 0.553873 -0.000153 0.000016 -0.006310 0.001898 -0.000054 8 H -0.000153 0.557605 -0.006676 0.000016 0.001935 -0.000069 9 H 0.000016 -0.006676 0.557597 -0.000153 -0.000069 0.001936 10 H -0.006310 0.000016 -0.000153 0.553898 -0.000054 0.001892 11 O 0.001898 0.001935 -0.000069 -0.000054 8.105463 0.000000 12 O -0.000054 -0.000069 0.001936 0.001892 0.000000 8.105508 13 C 0.001306 0.000007 0.000007 0.001295 -0.000165 -0.000166 14 H -0.000033 -0.000001 -0.000001 -0.000033 -0.000012 -0.000012 15 H 0.000173 0.000024 0.000023 0.000173 -0.000123 -0.000123 16 C -0.010162 -0.000002 0.000003 0.000949 -0.004475 0.000015 17 H 0.000401 -0.000011 0.000001 -0.000059 0.005265 0.000000 18 C -0.003065 0.000000 0.000001 -0.000265 0.000081 -0.000001 19 H 0.001009 0.000000 0.000000 -0.000030 0.000001 0.000000 20 C 0.000950 0.000003 -0.000003 -0.010085 0.000015 -0.004453 21 H -0.000059 0.000001 -0.000011 0.000399 0.000000 0.005226 22 C -0.000269 0.000001 0.000000 -0.003029 -0.000001 0.000081 23 H -0.000030 0.000000 0.000000 0.001005 0.000000 0.000001 13 14 15 16 17 18 1 C -0.012481 0.003332 -0.004800 0.100196 -0.018356 -0.007332 2 C -0.005199 0.000065 -0.000045 -0.002329 0.000714 0.000364 3 C -0.003430 -0.000002 0.008239 -0.000195 0.000271 0.000027 4 C -0.003438 -0.000002 0.008236 -0.000597 -0.000072 -0.000022 5 C -0.005184 0.000066 -0.000043 0.000198 0.000022 0.000426 6 C -0.012420 0.003326 -0.004805 -0.031528 0.001409 -0.024410 7 H 0.001306 -0.000033 0.000173 -0.010162 0.000401 -0.003065 8 H 0.000007 -0.000001 0.000024 -0.000002 -0.000011 0.000000 9 H 0.000007 -0.000001 0.000023 0.000003 0.000001 0.000001 10 H 0.001295 -0.000033 0.000173 0.000949 -0.000059 -0.000265 11 O -0.000165 -0.000012 -0.000123 -0.004475 0.005265 0.000081 12 O -0.000166 -0.000012 -0.000123 0.000015 0.000000 -0.000001 13 C 5.114957 0.350658 0.361437 0.366905 -0.040162 -0.070164 14 H 0.350658 0.552807 -0.029098 -0.029541 -0.000434 -0.001908 15 H 0.361437 -0.029098 0.554274 -0.033230 -0.001114 0.005172 16 C 0.366905 -0.029541 -0.033230 5.067338 0.363824 0.520138 17 H -0.040162 -0.000434 -0.001114 0.363824 0.550622 -0.038365 18 C -0.070164 -0.001908 0.005172 0.520138 -0.038365 4.897396 19 H 0.006413 -0.000173 -0.000116 -0.049461 -0.003471 0.369825 20 C 0.366983 -0.029554 -0.033221 -0.073434 0.005233 -0.050000 21 H -0.040186 -0.000430 -0.001117 0.005233 -0.000127 0.006747 22 C -0.070142 -0.001914 0.005170 -0.049998 0.006746 0.533563 23 H 0.006415 -0.000173 -0.000116 0.006182 -0.000106 -0.047482 19 20 21 22 23 1 C -0.000250 -0.031436 0.001399 -0.024367 -0.000167 2 C -0.000049 0.000202 0.000022 0.000427 0.000006 3 C 0.000002 -0.000595 -0.000072 -0.000022 0.000000 4 C 0.000000 -0.000190 0.000269 0.000027 0.000002 5 C 0.000006 -0.002278 0.000712 0.000360 -0.000049 6 C -0.000168 0.100026 -0.018267 -0.007198 -0.000246 7 H 0.001009 0.000950 -0.000059 -0.000269 -0.000030 8 H 0.000000 0.000003 0.000001 0.000001 0.000000 9 H 0.000000 -0.000003 -0.000011 0.000000 0.000000 10 H -0.000030 -0.010085 0.000399 -0.003029 0.001005 11 O 0.000001 0.000015 0.000000 -0.000001 0.000000 12 O 0.000000 -0.004453 0.005226 0.000081 0.000001 13 C 0.006413 0.366983 -0.040186 -0.070142 0.006415 14 H -0.000173 -0.029554 -0.000430 -0.001914 -0.000173 15 H -0.000116 -0.033221 -0.001117 0.005170 -0.000116 16 C -0.049461 -0.073434 0.005233 -0.049998 0.006182 17 H -0.003471 0.005233 -0.000127 0.006746 -0.000106 18 C 0.369825 -0.050000 0.006747 0.533563 -0.047482 19 H 0.576044 0.006182 -0.000106 -0.047471 -0.003228 20 C 0.006182 5.066841 0.363868 0.520260 -0.049469 21 H -0.000106 0.363868 0.550620 -0.038377 -0.003473 22 C -0.047471 0.520260 -0.038377 4.897061 0.369827 23 H -0.003228 -0.049469 -0.003473 0.369827 0.576067 Mulliken charges: 1 1 C -0.222970 2 C 0.464023 3 C -0.169426 4 C -0.169407 5 C 0.463935 6 C -0.222809 7 H 0.163388 8 H 0.161785 9 H 0.161794 10 H 0.163312 11 O -0.490327 12 O -0.490400 13 C -0.313246 14 H 0.183068 15 H 0.165032 16 C -0.146028 17 H 0.167772 18 C -0.090725 19 H 0.145044 20 C -0.145845 21 H 0.167728 22 C -0.090735 23 H 0.145037 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059581 2 C 0.464023 3 C -0.007642 4 C -0.007613 5 C 0.463935 6 C -0.059497 11 O -0.490327 12 O -0.490400 13 C 0.034853 16 C 0.021744 18 C 0.054319 20 C 0.021883 22 C 0.054302 Electronic spatial extent (au): = 1993.8720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5109 Y= -0.0016 Z= 1.1653 Tot= 2.7681 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9524 YY= -90.6798 ZZ= -70.3680 XY= -0.0100 XZ= 4.5504 YZ= 0.0040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7143 YY= -14.0131 ZZ= 6.2988 XY= -0.0100 XZ= 4.5504 YZ= 0.0040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.2823 YYY= 0.0051 ZZZ= -1.8565 XYY= -30.8288 XXY= -0.0144 XXZ= 0.1908 XZZ= 0.3428 YZZ= -0.0037 YYZ= 8.5119 XYZ= 0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1303.2891 YYYY= -1092.3098 ZZZZ= -304.0049 XXXY= -0.0488 XXXZ= 54.6649 YYYX= -0.0688 YYYZ= 0.0218 ZZZX= -2.3972 ZZZY= 0.0004 XXYY= -393.5330 XXZZ= -261.9279 YYZZ= -198.7509 XXYZ= 0.0088 YYXZ= 16.8258 ZZXY= 0.0064 N-N= 7.674985168656D+02 E-N=-2.873713873722D+03 KE= 5.702132762402D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.137379 29.026299 2 O -19.137308 29.026344 3 O -10.278288 15.886757 4 O -10.278231 15.886444 5 O -10.223326 15.889071 6 O -10.223313 15.885955 7 O -10.217007 15.873226 8 O -10.216189 15.886674 9 O -10.208980 15.884107 10 O -10.207980 15.880707 11 O -10.207480 15.891860 12 O -10.206578 15.876064 13 O -10.206038 15.886358 14 O -1.035184 2.601331 15 O -1.033147 2.647613 16 O -0.887243 1.405107 17 O -0.835757 1.605861 18 O -0.768651 1.597268 19 O -0.727934 1.499225 20 O -0.724872 1.554683 21 O -0.687817 1.854493 22 O -0.623588 1.423487 23 O -0.587536 1.453558 24 O -0.574087 1.441239 25 O -0.548067 1.327113 26 O -0.535740 0.979480 27 O -0.491683 1.478217 28 O -0.486292 1.487897 29 O -0.473968 1.137582 30 O -0.469225 1.615776 31 O -0.441800 1.216085 32 O -0.419128 2.109710 33 O -0.409276 1.376844 34 O -0.405320 1.371245 35 O -0.399468 1.749445 36 O -0.394836 1.476673 37 O -0.389564 1.497220 38 O -0.388673 1.571562 39 O -0.381033 1.517631 40 O -0.372714 1.398701 41 O -0.334440 1.092042 42 O -0.287412 1.551064 43 O -0.255981 1.755976 44 O -0.255761 2.366781 45 O -0.250078 1.351234 46 O -0.243503 1.814628 47 V -0.099904 1.794301 48 V -0.036829 1.469246 49 V -0.012988 1.442186 50 V 0.035304 1.907690 51 V 0.067496 1.580688 52 V 0.095221 0.963368 53 V 0.104861 0.998425 54 V 0.128239 1.011473 55 V 0.132378 1.017229 56 V 0.135363 1.663169 57 V 0.151705 1.116034 58 V 0.155896 1.254863 59 V 0.159617 1.248919 60 V 0.170053 1.057825 61 V 0.170787 1.246438 62 V 0.187443 1.899239 63 V 0.192146 1.432356 64 V 0.210964 1.413994 65 V 0.220122 1.581599 66 V 0.253522 1.672552 67 V 0.282500 1.408840 68 V 0.294610 1.808441 69 V 0.299807 1.832753 70 V 0.322629 1.552143 71 V 0.342761 2.134139 72 V 0.363881 1.969782 73 V 0.398565 2.419857 74 V 0.458343 2.345169 75 V 0.466963 1.680384 76 V 0.479571 2.194650 77 V 0.496066 1.896258 78 V 0.519993 2.107697 79 V 0.521275 1.893296 80 V 0.530356 2.093234 81 V 0.536408 1.932041 82 V 0.554674 1.975817 83 V 0.572753 2.174210 84 V 0.578276 2.558725 85 V 0.586706 1.998130 86 V 0.592864 2.125983 87 V 0.610787 2.307596 88 V 0.624705 2.211946 89 V 0.638986 2.296158 90 V 0.652149 2.831828 91 V 0.655000 2.967103 92 V 0.676412 2.511191 93 V 0.679429 2.622612 94 V 0.685101 2.516732 95 V 0.721880 2.428406 96 V 0.739552 2.366570 97 V 0.739814 2.381490 98 V 0.788676 2.931738 99 V 0.797019 2.483764 100 V 0.803449 2.448140 101 V 0.819811 2.613529 102 V 0.824784 2.462647 103 V 0.824897 2.580716 104 V 0.827157 2.776573 105 V 0.834282 2.882062 106 V 0.847992 2.727540 107 V 0.861096 2.534091 108 V 0.881841 2.561858 109 V 0.883972 2.591249 110 V 0.893409 2.607332 111 V 0.909998 2.480974 112 V 0.913875 2.472040 113 V 0.931822 2.568300 114 V 0.948438 2.494654 115 V 0.985693 2.570679 116 V 1.015027 2.353292 117 V 1.025556 2.601358 118 V 1.037873 2.574290 119 V 1.046494 3.228516 120 V 1.058935 2.915353 121 V 1.061355 2.931801 122 V 1.094911 2.505235 123 V 1.115918 3.077551 124 V 1.149300 2.333163 125 V 1.169270 2.297676 126 V 1.209424 2.314019 127 V 1.222023 2.499215 128 V 1.224145 2.390540 129 V 1.230768 2.510066 130 V 1.272840 2.492506 131 V 1.321104 2.705205 132 V 1.325607 2.501595 133 V 1.391864 2.656608 134 V 1.402299 2.563693 135 V 1.409358 2.586565 136 V 1.434712 2.639338 137 V 1.446569 2.641657 138 V 1.461049 2.680121 139 V 1.470672 2.795348 140 V 1.514176 2.726438 141 V 1.522542 2.696272 142 V 1.583749 2.879891 143 V 1.637833 2.893570 144 V 1.644703 2.885333 145 V 1.662472 2.914764 146 V 1.702074 3.201277 147 V 1.770040 2.853118 148 V 1.772066 3.004879 149 V 1.797969 3.076976 150 V 1.827337 3.074106 151 V 1.838569 3.120983 152 V 1.846053 3.179242 153 V 1.876082 3.222075 154 V 1.891384 3.158153 155 V 1.895686 3.455956 156 V 1.897912 3.347449 157 V 1.909425 3.059160 158 V 1.931251 3.222719 159 V 1.957004 3.343871 160 V 1.983265 3.381919 161 V 1.989655 3.805381 162 V 2.033480 3.419663 163 V 2.050747 3.426206 164 V 2.060657 3.638004 165 V 2.070082 3.367270 166 V 2.074361 3.493878 167 V 2.090460 3.487235 168 V 2.114758 3.561674 169 V 2.130130 3.542344 170 V 2.179989 3.670754 171 V 2.188509 3.548215 172 V 2.227143 3.576415 173 V 2.256150 3.604061 174 V 2.256513 3.605593 175 V 2.283151 3.583757 176 V 2.306527 3.768213 177 V 2.324338 3.768573 178 V 2.375472 3.724064 179 V 2.375861 3.778289 180 V 2.403760 3.753150 181 V 2.451595 4.028081 182 V 2.452850 3.833505 183 V 2.524095 4.157487 184 V 2.573153 4.038035 185 V 2.583264 3.994103 186 V 2.593817 3.881764 187 V 2.614051 4.262034 188 V 2.623768 4.572058 189 V 2.638380 4.092662 190 V 2.661827 4.436684 191 V 2.664510 4.202582 192 V 2.690092 4.195999 193 V 2.712899 4.525759 194 V 2.763503 4.506675 195 V 2.843906 4.551320 196 V 2.920960 4.773175 197 V 2.950811 4.473487 198 V 2.964453 4.606613 199 V 2.975268 5.025679 200 V 3.023898 5.012893 201 V 3.183238 4.869234 202 V 3.251729 5.165168 203 V 4.030947 10.142379 204 V 4.037757 10.534609 205 V 4.103179 10.245515 206 V 4.167910 10.228619 207 V 4.220647 10.334445 208 V 4.318760 10.335040 209 V 4.359319 10.541670 210 V 4.363599 10.876792 211 V 4.461123 10.564102 212 V 4.520895 10.462126 213 V 4.637415 10.767479 214 V 4.641684 11.162659 215 V 4.909961 11.636558 Total kinetic energy from orbitals= 5.702132762402D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RB3LYP|6-31G(d)|C11H10O2|JR814|31-O ct-2016|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfp rint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,0.10 76307526,-0.7047048202,-0.9495907899|C,1.2213874088,-1.4523781194,-0.3 18599517|C,2.2390207742,-0.6587114459,0.4278735505|C,2.2312492799,0.68 51484799,0.4277894366|C,1.2045949361,1.4670009048,-0.3188834509|C,0.09 97138673,0.7065623138,-0.9498531291|H,-0.3809730725,-1.2510454515,-1.7 480377301|H,3.0006086689,-1.2384267573,0.9435191259|H,2.9860983372,1.2 736684841,0.9433709071|H,-0.3956431022,1.2472006238,-1.7480024334|O,1. 3332438191,-2.6718724969,-0.4078349068|O,1.3026947464,2.6876935494,-0. 4083627396|C,-1.0780804883,-0.0062739962,1.3974808801|H,-1.7151114543, -0.0108515269,2.2973872863|H,-0.0403809085,0.000184177,1.7297538591|C, -1.4953626249,-1.1638894008,0.524043869|H,-1.2990114044,-2.2023574066, 0.7676769171|C,-2.5900358626,-0.714744756,-0.2353818933|H,-3.238106801 6,-1.3477611535,-0.8323388644|C,-1.5100854733,1.1467475856,0.525241872 8|H,-1.3262120659,2.1873835779,0.7692824679|C,-2.5987917824,0.68458364 7,-0.2347811074|H,-3.2547275496,1.3099369877,-0.8312246105||Version=EM 64W-G09RevD.01|State=1-A|HF=-575.5265349|RMSD=3.129e-009|RMSF=1.308e-0 05|Dipole=-0.9708182,-0.0064497,0.4934596|Quadrupole=5.9752456,-10.417 905,4.4426594,0.0911853,3.3367819,0.0236265|PG=C01 [X(C11H10O2)]||@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 28 minutes 52.0 seconds. File lengths (MBytes): RWF= 129 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 31 16:17:40 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jr814\Desktop\3rd year computational lab\Exercise2\eXo_opt+freq_as_TS_unfreeze_endo_JiajunREN.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1076307526,-0.7047048202,-0.9495907899 C,0,1.2213874088,-1.4523781194,-0.318599517 C,0,2.2390207742,-0.6587114459,0.4278735505 C,0,2.2312492799,0.6851484799,0.4277894366 C,0,1.2045949361,1.4670009048,-0.3188834509 C,0,0.0997138673,0.7065623138,-0.9498531291 H,0,-0.3809730725,-1.2510454515,-1.7480377301 H,0,3.0006086689,-1.2384267573,0.9435191259 H,0,2.9860983372,1.2736684841,0.9433709071 H,0,-0.3956431022,1.2472006238,-1.7480024334 O,0,1.3332438191,-2.6718724969,-0.4078349068 O,0,1.3026947464,2.6876935494,-0.4083627396 C,0,-1.0780804883,-0.0062739962,1.3974808801 H,0,-1.7151114543,-0.0108515269,2.2973872863 H,0,-0.0403809085,0.000184177,1.7297538591 C,0,-1.4953626249,-1.1638894008,0.524043869 H,0,-1.2990114044,-2.2023574066,0.7676769171 C,0,-2.5900358626,-0.714744756,-0.2353818933 H,0,-3.2381068016,-1.3477611535,-0.8323388644 C,0,-1.5100854733,1.1467475856,0.5252418728 H,0,-1.3262120659,2.1873835779,0.7692824679 C,0,-2.5987917824,0.684583647,-0.2347811074 H,0,-3.2547275496,1.3099369877,-0.8312246105 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4824 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4113 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0839 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.2253 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4909 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.2279 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3439 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0872 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4909 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0872 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4823 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.2279 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0838 calculate D2E/DX2 analytically ! ! R14 R(6,20) 2.2274 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.1026 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.0896 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.509 calculate D2E/DX2 analytically ! ! R18 R(13,20) 1.5089 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0846 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.406 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0849 calculate D2E/DX2 analytically ! ! R22 R(18,22) 1.3994 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0846 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.4059 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0849 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5733 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 113.4544 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 98.9317 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 120.0926 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 101.6788 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 93.3876 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.2223 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 122.5766 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 120.194 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.8949 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 115.5797 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 122.4998 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.8984 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 122.4979 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 115.5778 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 117.2216 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 120.1865 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 122.5845 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.5807 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 120.1 calculate D2E/DX2 analytically ! ! A21 A(1,6,20) 101.6279 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 113.4683 calculate D2E/DX2 analytically ! ! A23 A(5,6,20) 98.9417 calculate D2E/DX2 analytically ! ! A24 A(10,6,20) 93.3707 calculate D2E/DX2 analytically ! ! A25 A(14,13,15) 107.54 calculate D2E/DX2 analytically ! ! A26 A(14,13,16) 108.0273 calculate D2E/DX2 analytically ! ! A27 A(14,13,20) 108.0325 calculate D2E/DX2 analytically ! ! A28 A(15,13,16) 116.3854 calculate D2E/DX2 analytically ! ! A29 A(15,13,20) 116.385 calculate D2E/DX2 analytically ! ! A30 A(16,13,20) 99.9297 calculate D2E/DX2 analytically ! ! A31 A(1,16,13) 91.4789 calculate D2E/DX2 analytically ! ! A32 A(1,16,17) 102.4693 calculate D2E/DX2 analytically ! ! A33 A(1,16,18) 97.8883 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 123.6719 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 106.4321 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 124.6218 calculate D2E/DX2 analytically ! ! A37 A(16,18,19) 125.1622 calculate D2E/DX2 analytically ! ! A38 A(16,18,22) 108.9103 calculate D2E/DX2 analytically ! ! A39 A(19,18,22) 125.4472 calculate D2E/DX2 analytically ! ! A40 A(6,20,13) 91.4262 calculate D2E/DX2 analytically ! ! A41 A(6,20,21) 102.4805 calculate D2E/DX2 analytically ! ! A42 A(6,20,22) 97.8568 calculate D2E/DX2 analytically ! ! A43 A(13,20,21) 123.6812 calculate D2E/DX2 analytically ! ! A44 A(13,20,22) 106.4396 calculate D2E/DX2 analytically ! ! A45 A(21,20,22) 124.6351 calculate D2E/DX2 analytically ! ! A46 A(18,22,20) 108.912 calculate D2E/DX2 analytically ! ! A47 A(18,22,23) 125.4462 calculate D2E/DX2 analytically ! ! A48 A(20,22,23) 125.163 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 6.2302 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -172.8003 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 159.2449 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) -19.7857 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) -103.0897 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,11) 77.8798 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0193 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 151.2916 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,20) -107.8332 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -151.2608 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 0.0501 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,20) 100.9253 calculate D2E/DX2 analytically ! ! D13 D(16,1,6,5) 107.8142 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,10) -100.8749 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,20) 0.0002 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,13) 85.8641 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,17) -39.1465 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,18) -167.3226 calculate D2E/DX2 analytically ! ! D19 D(6,1,16,13) -38.071 calculate D2E/DX2 analytically ! ! D20 D(6,1,16,17) -163.0817 calculate D2E/DX2 analytically ! ! D21 D(6,1,16,18) 68.7423 calculate D2E/DX2 analytically ! ! D22 D(7,1,16,13) -159.748 calculate D2E/DX2 analytically ! ! D23 D(7,1,16,17) 75.2414 calculate D2E/DX2 analytically ! ! D24 D(7,1,16,18) -52.9347 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -6.305 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,8) 175.4942 calculate D2E/DX2 analytically ! ! D27 D(11,2,3,4) 172.7498 calculate D2E/DX2 analytically ! ! D28 D(11,2,3,8) -5.451 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -0.0061 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,9) -178.0756 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,5) 178.0697 calculate D2E/DX2 analytically ! ! D32 D(8,3,4,9) 0.0001 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,6) 6.305 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,12) -172.735 calculate D2E/DX2 analytically ! ! D35 D(9,4,5,6) -175.5 calculate D2E/DX2 analytically ! ! D36 D(9,4,5,12) 5.46 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -6.2041 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) -159.2823 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,20) 103.0633 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,1) 172.811 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,10) 19.7329 calculate D2E/DX2 analytically ! ! D42 D(12,5,6,20) -77.9216 calculate D2E/DX2 analytically ! ! D43 D(1,6,20,13) 38.0715 calculate D2E/DX2 analytically ! ! D44 D(1,6,20,21) 163.0787 calculate D2E/DX2 analytically ! ! D45 D(1,6,20,22) -68.7392 calculate D2E/DX2 analytically ! ! D46 D(5,6,20,13) -85.8585 calculate D2E/DX2 analytically ! ! D47 D(5,6,20,21) 39.1488 calculate D2E/DX2 analytically ! ! D48 D(5,6,20,22) 167.3309 calculate D2E/DX2 analytically ! ! D49 D(10,6,20,13) 159.7414 calculate D2E/DX2 analytically ! ! D50 D(10,6,20,21) -75.2514 calculate D2E/DX2 analytically ! ! D51 D(10,6,20,22) 52.9307 calculate D2E/DX2 analytically ! ! D52 D(14,13,16,1) -177.3211 calculate D2E/DX2 analytically ! ! D53 D(14,13,16,17) -71.2559 calculate D2E/DX2 analytically ! ! D54 D(14,13,16,18) 84.0086 calculate D2E/DX2 analytically ! ! D55 D(15,13,16,1) -56.3079 calculate D2E/DX2 analytically ! ! D56 D(15,13,16,17) 49.7573 calculate D2E/DX2 analytically ! ! D57 D(15,13,16,18) -154.9783 calculate D2E/DX2 analytically ! ! D58 D(20,13,16,1) 69.8823 calculate D2E/DX2 analytically ! ! D59 D(20,13,16,17) 175.9475 calculate D2E/DX2 analytically ! ! D60 D(20,13,16,18) -28.788 calculate D2E/DX2 analytically ! ! D61 D(14,13,20,6) 177.3671 calculate D2E/DX2 analytically ! ! D62 D(14,13,20,21) 71.3231 calculate D2E/DX2 analytically ! ! D63 D(14,13,20,22) -84.011 calculate D2E/DX2 analytically ! ! D64 D(15,13,20,6) 56.3502 calculate D2E/DX2 analytically ! ! D65 D(15,13,20,21) -49.6938 calculate D2E/DX2 analytically ! ! D66 D(15,13,20,22) 154.9722 calculate D2E/DX2 analytically ! ! D67 D(16,13,20,6) -69.8403 calculate D2E/DX2 analytically ! ! D68 D(16,13,20,21) -175.8843 calculate D2E/DX2 analytically ! ! D69 D(16,13,20,22) 28.7816 calculate D2E/DX2 analytically ! ! D70 D(1,16,18,19) 97.6129 calculate D2E/DX2 analytically ! ! D71 D(1,16,18,22) -74.7786 calculate D2E/DX2 analytically ! ! D72 D(13,16,18,19) -168.4863 calculate D2E/DX2 analytically ! ! D73 D(13,16,18,22) 19.1221 calculate D2E/DX2 analytically ! ! D74 D(17,16,18,19) -13.5207 calculate D2E/DX2 analytically ! ! D75 D(17,16,18,22) 174.0877 calculate D2E/DX2 analytically ! ! D76 D(16,18,22,20) -0.0138 calculate D2E/DX2 analytically ! ! D77 D(16,18,22,23) 172.3628 calculate D2E/DX2 analytically ! ! D78 D(19,18,22,20) -172.3783 calculate D2E/DX2 analytically ! ! D79 D(19,18,22,23) -0.0017 calculate D2E/DX2 analytically ! ! D80 D(6,20,22,18) 74.7349 calculate D2E/DX2 analytically ! ! D81 D(6,20,22,23) -97.6685 calculate D2E/DX2 analytically ! ! D82 D(13,20,22,18) -19.1018 calculate D2E/DX2 analytically ! ! D83 D(13,20,22,23) 168.4948 calculate D2E/DX2 analytically ! ! D84 D(21,20,22,18) -174.1366 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,23) 13.46 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107631 -0.704705 -0.949591 2 6 0 1.221387 -1.452378 -0.318600 3 6 0 2.239021 -0.658711 0.427874 4 6 0 2.231249 0.685148 0.427789 5 6 0 1.204595 1.467001 -0.318883 6 6 0 0.099714 0.706562 -0.949853 7 1 0 -0.380973 -1.251045 -1.748038 8 1 0 3.000609 -1.238427 0.943519 9 1 0 2.986098 1.273668 0.943371 10 1 0 -0.395643 1.247201 -1.748002 11 8 0 1.333244 -2.671872 -0.407835 12 8 0 1.302695 2.687694 -0.408363 13 6 0 -1.078080 -0.006274 1.397481 14 1 0 -1.715111 -0.010852 2.297387 15 1 0 -0.040381 0.000184 1.729754 16 6 0 -1.495363 -1.163889 0.524044 17 1 0 -1.299011 -2.202357 0.767677 18 6 0 -2.590036 -0.714745 -0.235382 19 1 0 -3.238107 -1.347761 -0.832339 20 6 0 -1.510085 1.146748 0.525242 21 1 0 -1.326212 2.187384 0.769282 22 6 0 -2.598792 0.684584 -0.234781 23 1 0 -3.254728 1.309937 -0.831225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482437 0.000000 3 C 2.538178 1.490874 0.000000 4 C 2.887668 2.479100 1.343882 0.000000 5 C 2.513449 2.919427 2.479180 1.490917 0.000000 6 C 1.411289 2.513495 2.887687 2.538070 1.482279 7 H 1.083854 2.156708 3.456851 3.912388 3.456050 8 H 3.498292 2.191882 1.087187 2.134955 3.484059 9 H 3.972762 3.483978 2.134937 1.087188 2.191898 10 H 2.168105 3.456256 3.912594 3.456955 2.156723 11 O 2.380205 1.227860 2.360436 3.574111 4.141828 12 O 3.637234 4.141843 3.574133 2.360413 1.227893 13 C 2.720747 3.213052 3.516955 3.517105 3.213573 14 H 3.787702 4.188605 4.421534 4.421942 4.189702 15 H 2.774466 2.810293 2.706420 2.706398 2.810415 16 C 2.225317 2.859022 3.769625 4.161231 3.862885 17 H 2.677800 2.845149 3.875046 4.573396 4.573057 18 C 2.790627 3.883037 4.874714 5.064019 4.377923 19 H 3.408992 4.490207 5.662319 5.969464 5.284328 20 C 2.867057 3.863737 4.162326 3.770962 2.860874 21 H 3.657131 4.574015 4.574681 3.876707 2.847462 22 C 3.125028 4.378059 5.064384 4.875274 3.883941 23 H 3.921511 5.284768 5.970107 5.663163 4.491405 6 7 8 9 10 6 C 0.000000 7 H 2.168038 0.000000 8 H 3.972786 4.322006 0.000000 9 H 3.498160 4.995501 2.512137 0.000000 10 H 1.083841 2.498289 4.995714 4.322079 0.000000 11 O 3.637197 2.598737 2.580897 4.486087 4.488233 12 O 2.380180 4.488110 4.486080 2.580794 2.598847 13 C 2.721270 3.453940 4.284856 4.285093 3.454126 14 H 3.788515 4.436606 5.057461 5.058135 4.437214 15 H 2.774687 3.711686 3.376380 3.376350 3.711610 16 C 2.866222 2.532156 4.516113 5.118693 3.490692 17 H 3.656249 2.841938 4.409854 5.520488 4.363962 18 C 3.124954 2.730514 5.737539 6.036267 3.309473 19 H 3.921110 3.001845 6.487465 6.983249 3.956244 20 C 2.227358 3.491720 5.119607 4.517368 2.533715 21 H 2.679836 4.364994 5.521586 4.411485 2.843699 22 C 2.791728 3.309883 6.036526 5.738123 2.731344 23 H 3.410339 3.956974 6.983774 6.488329 3.003129 11 12 13 14 15 11 O 0.000000 12 O 5.359653 0.000000 13 C 4.022321 4.023260 0.000000 14 H 4.867415 4.869331 1.102570 0.000000 15 H 3.687278 3.687560 1.089618 1.768347 0.000000 16 C 3.338177 4.851103 1.509003 2.126625 2.219409 17 H 2.920794 5.662556 2.295266 2.704783 2.713104 18 C 4.387734 5.172993 2.335419 2.770538 3.297518 19 H 4.778150 6.089625 3.381922 3.728542 4.313552 20 C 4.851496 3.340339 1.508936 2.126634 2.219344 21 H 5.663098 2.923749 2.295286 2.705288 2.712878 22 C 5.172683 4.389098 2.335407 2.770631 3.297464 23 H 6.089626 4.779866 3.381912 3.728688 4.313477 16 17 18 19 20 16 C 0.000000 17 H 1.084586 0.000000 18 C 1.405976 2.210399 0.000000 19 H 2.216019 2.655273 1.084925 0.000000 20 C 2.310684 3.364496 2.282541 3.324403 0.000000 21 H 3.364489 4.389826 3.320986 4.326405 1.084568 22 C 2.282591 3.320961 1.399356 2.212741 1.405885 23 H 3.324445 4.326375 2.212731 2.657750 2.215944 21 22 23 21 H 0.000000 22 C 2.210432 0.000000 23 H 2.655317 1.084926 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 0.110116 -0.705489 -0.919455 2 6 0 1.196106 -1.459851 -0.249242 3 6 0 2.191153 -0.672326 0.533313 4 6 0 2.191450 0.671556 0.533274 5 6 0 1.196845 1.459577 -0.249425 6 6 0 0.110679 0.705800 -0.919661 7 1 0 -0.352908 -1.248867 -1.734985 8 1 0 2.930334 -1.256616 1.075708 9 1 0 2.930906 1.255522 1.075645 10 1 0 -0.352585 1.249423 -1.734874 11 8 0 1.303763 -2.679992 -0.334716 12 8 0 1.305399 2.679661 -0.335048 13 6 0 -1.154510 -0.000014 1.383910 14 1 0 -1.823312 -0.000790 2.260474 15 1 0 -0.129328 0.000207 1.753058 16 6 0 -1.547245 -1.155081 0.495840 17 1 0 -1.365959 -2.194715 0.746085 18 6 0 -2.611364 -0.699354 -0.302115 19 1 0 -3.241471 -1.328454 -0.922004 20 6 0 -1.548142 1.155603 0.497066 21 1 0 -1.366869 2.195110 0.747772 22 6 0 -2.611743 0.700002 -0.301491 23 1 0 -3.242180 1.329296 -0.920846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239314 0.8867656 0.5915447 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.208089566568 -1.333181372279 -1.737517647317 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 0.208089566568 -1.333181372279 -1.737517647317 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 0.208089566568 -1.333181372279 -1.737517647317 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.208089566568 -1.333181372279 -1.737517647317 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.260312264937 -2.758717967988 -0.470999490740 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.260312264937 -2.758717967988 -0.470999490740 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.260312264937 -2.758717967988 -0.470999490740 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.260312264937 -2.758717967988 -0.470999490740 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 4.140678387739 -1.270511841430 1.007815853887 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 4.140678387739 -1.270511841430 1.007815853887 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 4.140678387739 -1.270511841430 1.007815853887 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 4.140678387739 -1.270511841430 1.007815853887 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 4.141239543320 1.269057785029 1.007741945070 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 4.141239543320 1.269057785029 1.007741945070 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 4.141239543320 1.269057785029 1.007741945070 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 4.141239543320 1.269057785029 1.007741945070 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.261708472390 2.758199969497 -0.471345087660 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 2.261708472390 2.758199969497 -0.471345087660 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 2.261708472390 2.758199969497 -0.471345087660 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.261708472390 2.758199969497 -0.471345087660 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.209152209232 1.333768779968 -1.737907370034 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 0.209152209232 1.333768779968 -1.737907370034 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 0.209152209232 1.333768779968 -1.737907370034 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.209152209232 1.333768779968 -1.737907370034 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.666898809185 -2.360015891130 -3.278645949199 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 -0.666898809185 -2.360015891130 -3.278645949199 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.537529552098 -2.374659197570 2.032793683199 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 5.537529552098 -2.374659197570 2.032793683199 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 5.538610071803 2.372591904627 2.032673702061 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 5.538610071803 2.372591904627 2.032673702061 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.666289242600 2.361066354093 -3.278436427476 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 -0.666289242600 2.361066354093 -3.278436427476 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 2.463755907673 -5.064451352182 -0.632521256011 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 O11 Shell 34 SP 3 bf 100 - 103 2.463755907673 -5.064451352182 -0.632521256011 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 O11 Shell 35 SP 1 bf 104 - 107 2.463755907673 -5.064451352182 -0.632521256011 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 2.463755907673 -5.064451352182 -0.632521256011 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 37 S 6 bf 114 - 114 2.466847472371 5.063824749293 -0.633149253300 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 O12 Shell 38 SP 3 bf 115 - 118 2.466847472371 5.063824749293 -0.633149253300 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 O12 Shell 39 SP 1 bf 119 - 122 2.466847472371 5.063824749293 -0.633149253300 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 40 D 1 bf 123 - 128 2.466847472371 5.063824749293 -0.633149253300 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -2.181706882286 -0.000025805116 2.615210432729 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -2.181706882286 -0.000025805116 2.615210432729 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -2.181706882286 -0.000025805116 2.615210432729 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -2.181706882286 -0.000025805116 2.615210432729 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -3.445559397427 -0.001493406737 4.271676172472 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -3.445559397427 -0.001493406737 4.271676172472 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 -0.244394565065 0.000391074068 3.312799071217 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 -0.244394565065 0.000391074068 3.312799071217 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 -2.923869120753 -2.182786824466 0.937001361451 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 50 SP 3 bf 149 - 152 -2.923869120753 -2.182786824466 0.937001361451 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 51 SP 1 bf 153 - 156 -2.923869120753 -2.182786824466 0.937001361451 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 -2.923869120753 -2.182786824466 0.937001361451 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 53 S 3 bf 163 - 163 -2.581287536819 -4.147410670326 1.409896497245 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 54 S 1 bf 164 - 164 -2.581287536819 -4.147410670326 1.409896497245 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 55 S 6 bf 165 - 165 -4.934762585689 -1.321587719498 -0.570914400390 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 C18 Shell 56 SP 3 bf 166 - 169 -4.934762585689 -1.321587719498 -0.570914400390 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 C18 Shell 57 SP 1 bf 170 - 173 -4.934762585689 -1.321587719498 -0.570914400390 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 58 D 1 bf 174 - 179 -4.934762585689 -1.321587719498 -0.570914400390 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -6.125492707320 -2.510413605813 -1.742334167452 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -6.125492707320 -2.510413605813 -1.742334167452 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 61 S 6 bf 182 - 182 -2.925564261094 2.183772553016 0.939317979846 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 62 SP 3 bf 183 - 186 -2.925564261094 2.183772553016 0.939317979846 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 63 SP 1 bf 187 - 190 -2.925564261094 2.183772553016 0.939317979846 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 64 D 1 bf 191 - 196 -2.925564261094 2.183772553016 0.939317979846 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 65 S 3 bf 197 - 197 -2.583009000640 4.148156600628 1.413083500538 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 66 S 1 bf 198 - 198 -2.583009000640 4.148156600628 1.413083500538 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 67 S 6 bf 199 - 199 -4.935478058284 1.322811383128 -0.569736177453 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C22 Shell 68 SP 3 bf 200 - 203 -4.935478058284 1.322811383128 -0.569736177453 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C22 Shell 69 SP 1 bf 204 - 207 -4.935478058284 1.322811383128 -0.569736177453 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 70 D 1 bf 208 - 213 -4.935478058284 1.322811383128 -0.569736177453 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 71 S 3 bf 214 - 214 -6.126832621689 2.512006022121 -1.740146404455 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 72 S 1 bf 215 - 215 -6.126832621689 2.512006022121 -1.740146404455 0.1612777588D+00 0.1000000000D+01 There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.4985168656 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= 215 RedAO= T EigKep= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jr814\Desktop\3rd year computational lab\Exercise2\eXo_opt+freq_as_TS_unfreeze_endo_JiajunREN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -575.526534851 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.90D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 6.06D+01 1.39D+00. 69 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 1.67D+00 2.00D-01. 69 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.36D-02 2.48D-02. 69 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 2.91D-05 1.03D-03. 64 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 2.95D-08 2.07D-05. 10 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 2.32D-11 6.08D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.39D-09 XBig12= 1.66D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 421 with 72 vectors. Isotropic polarizability for W= 0.000000 121.05 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13738 -19.13731 -10.27829 -10.27823 -10.22333 Alpha occ. eigenvalues -- -10.22331 -10.21701 -10.21619 -10.20898 -10.20798 Alpha occ. eigenvalues -- -10.20748 -10.20658 -10.20604 -1.03518 -1.03315 Alpha occ. eigenvalues -- -0.88724 -0.83576 -0.76865 -0.72793 -0.72487 Alpha occ. eigenvalues -- -0.68782 -0.62359 -0.58754 -0.57409 -0.54807 Alpha occ. eigenvalues -- -0.53574 -0.49168 -0.48629 -0.47397 -0.46923 Alpha occ. eigenvalues -- -0.44180 -0.41913 -0.40928 -0.40532 -0.39947 Alpha occ. eigenvalues -- -0.39484 -0.38956 -0.38867 -0.38103 -0.37271 Alpha occ. eigenvalues -- -0.33444 -0.28741 -0.25598 -0.25576 -0.25008 Alpha occ. eigenvalues -- -0.24350 Alpha virt. eigenvalues -- -0.09990 -0.03683 -0.01299 0.03530 0.06750 Alpha virt. eigenvalues -- 0.09522 0.10486 0.12824 0.13238 0.13536 Alpha virt. eigenvalues -- 0.15170 0.15590 0.15962 0.17005 0.17079 Alpha virt. eigenvalues -- 0.18744 0.19215 0.21096 0.22012 0.25352 Alpha virt. eigenvalues -- 0.28250 0.29461 0.29981 0.32263 0.34276 Alpha virt. eigenvalues -- 0.36388 0.39857 0.45834 0.46696 0.47957 Alpha virt. eigenvalues -- 0.49607 0.51999 0.52128 0.53036 0.53641 Alpha virt. eigenvalues -- 0.55467 0.57275 0.57828 0.58671 0.59286 Alpha virt. eigenvalues -- 0.61079 0.62471 0.63899 0.65215 0.65500 Alpha virt. eigenvalues -- 0.67641 0.67943 0.68510 0.72188 0.73955 Alpha virt. eigenvalues -- 0.73981 0.78868 0.79702 0.80345 0.81981 Alpha virt. eigenvalues -- 0.82478 0.82490 0.82716 0.83428 0.84799 Alpha virt. eigenvalues -- 0.86110 0.88184 0.88397 0.89341 0.91000 Alpha virt. eigenvalues -- 0.91387 0.93182 0.94844 0.98569 1.01503 Alpha virt. eigenvalues -- 1.02556 1.03787 1.04649 1.05894 1.06135 Alpha virt. eigenvalues -- 1.09491 1.11592 1.14930 1.16927 1.20942 Alpha virt. eigenvalues -- 1.22202 1.22414 1.23077 1.27284 1.32110 Alpha virt. eigenvalues -- 1.32561 1.39186 1.40230 1.40936 1.43471 Alpha virt. eigenvalues -- 1.44657 1.46105 1.47067 1.51418 1.52254 Alpha virt. eigenvalues -- 1.58375 1.63783 1.64470 1.66247 1.70207 Alpha virt. eigenvalues -- 1.77004 1.77207 1.79797 1.82734 1.83857 Alpha virt. eigenvalues -- 1.84605 1.87608 1.89138 1.89569 1.89791 Alpha virt. eigenvalues -- 1.90943 1.93125 1.95700 1.98326 1.98966 Alpha virt. eigenvalues -- 2.03348 2.05075 2.06066 2.07008 2.07436 Alpha virt. eigenvalues -- 2.09046 2.11476 2.13013 2.17999 2.18851 Alpha virt. eigenvalues -- 2.22714 2.25615 2.25651 2.28315 2.30653 Alpha virt. eigenvalues -- 2.32434 2.37547 2.37586 2.40376 2.45159 Alpha virt. eigenvalues -- 2.45285 2.52409 2.57315 2.58326 2.59382 Alpha virt. eigenvalues -- 2.61405 2.62377 2.63838 2.66183 2.66451 Alpha virt. eigenvalues -- 2.69009 2.71290 2.76350 2.84391 2.92096 Alpha virt. eigenvalues -- 2.95081 2.96445 2.97527 3.02390 3.18324 Alpha virt. eigenvalues -- 3.25173 4.03095 4.03776 4.10318 4.16791 Alpha virt. eigenvalues -- 4.22065 4.31876 4.35932 4.36360 4.46112 Alpha virt. eigenvalues -- 4.52089 4.63742 4.64168 4.90996 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13738 -19.13731 -10.27829 -10.27823 -10.22333 1 1 C 1S 0.00005 0.00001 0.00186 0.00016 0.00029 2 2S 0.00030 0.00000 -0.00049 0.00005 0.00117 3 2PX -0.00004 0.00003 -0.00014 -0.00010 0.00002 4 2PY 0.00003 0.00009 0.00002 -0.00014 -0.00012 5 2PZ 0.00006 0.00000 -0.00011 -0.00001 0.00012 6 3S -0.00321 0.00177 0.01036 -0.00432 -0.00805 7 3PX -0.00109 0.00024 0.00400 -0.00116 0.00066 8 3PY -0.00139 0.00075 0.00228 -0.00171 -0.00133 9 3PZ -0.00142 0.00044 0.00321 -0.00111 -0.00287 10 4XX 0.00002 0.00001 -0.00030 -0.00001 0.00009 11 4YY 0.00000 0.00004 -0.00028 -0.00002 0.00028 12 4ZZ 0.00009 0.00003 -0.00031 -0.00003 0.00017 13 4XY 0.00000 -0.00002 0.00021 0.00000 0.00003 14 4XZ -0.00004 -0.00001 -0.00001 0.00001 0.00014 15 4YZ 0.00001 0.00002 0.00010 -0.00001 -0.00004 16 2 C 1S -0.00006 0.00003 0.99037 0.07275 -0.00002 17 2S 0.00025 0.00012 0.04937 0.00327 -0.00002 18 2PX -0.00002 0.00001 -0.00001 0.00000 -0.00018 19 2PY -0.00005 0.00002 -0.00054 -0.00009 0.00009 20 2PZ 0.00002 0.00000 0.00004 0.00003 0.00000 21 3S -0.00187 -0.00068 -0.01517 0.00198 0.00062 22 3PX -0.00069 -0.00001 0.00147 -0.00001 -0.00107 23 3PY 0.00639 -0.00107 -0.01040 0.00256 0.00151 24 3PZ 0.00031 -0.00016 -0.00065 0.00024 -0.00024 25 4XX -0.00006 0.00001 -0.00913 -0.00074 0.00016 26 4YY -0.00096 0.00006 -0.00805 -0.00073 0.00010 27 4ZZ -0.00011 0.00004 -0.00914 -0.00079 0.00003 28 4XY 0.00009 0.00000 -0.00013 -0.00001 -0.00005 29 4XZ 0.00003 -0.00003 0.00006 0.00007 -0.00001 30 4YZ -0.00005 0.00000 0.00010 0.00002 0.00004 31 3 C 1S 0.00002 0.00001 0.00201 0.00020 -0.00009 32 2S 0.00019 0.00001 -0.00047 0.00009 -0.00004 33 2PX 0.00000 -0.00003 0.00019 0.00003 0.00003 34 2PY 0.00004 0.00009 0.00005 -0.00013 0.00002 35 2PZ 0.00000 -0.00002 0.00016 0.00008 0.00003 36 3S -0.00235 0.00197 0.01028 -0.00550 -0.00056 37 3PX 0.00143 -0.00045 -0.00454 0.00170 -0.00004 38 3PY -0.00165 0.00062 0.00307 -0.00193 -0.00090 39 3PZ 0.00095 -0.00028 -0.00307 0.00103 -0.00012 40 4XX -0.00002 0.00002 -0.00030 -0.00001 -0.00002 41 4YY -0.00008 0.00005 -0.00035 0.00004 -0.00003 42 4ZZ 0.00001 0.00003 -0.00035 0.00000 -0.00003 43 4XY -0.00001 0.00001 -0.00018 0.00001 -0.00002 44 4XZ -0.00005 -0.00002 -0.00005 0.00002 0.00000 45 4YZ -0.00001 0.00002 -0.00018 -0.00001 0.00000 46 4 C 1S 0.00001 0.00002 -0.00010 0.00202 0.00011 47 2S 0.00001 0.00019 0.00016 -0.00045 0.00005 48 2PX -0.00003 0.00000 0.00000 0.00020 -0.00004 49 2PY -0.00009 -0.00005 0.00013 -0.00003 0.00002 50 2PZ -0.00002 0.00000 0.00005 0.00017 -0.00003 51 3S 0.00203 -0.00230 -0.00694 0.00937 0.00050 52 3PX -0.00049 0.00142 0.00234 -0.00424 0.00005 53 3PY -0.00066 0.00163 0.00235 -0.00276 -0.00094 54 3PZ -0.00031 0.00094 0.00146 -0.00289 0.00013 55 4XX 0.00002 -0.00002 0.00004 -0.00030 0.00003 56 4YY 0.00005 -0.00008 0.00009 -0.00034 0.00003 57 4ZZ 0.00003 0.00001 0.00005 -0.00035 0.00004 58 4XY -0.00001 0.00001 -0.00004 0.00018 -0.00001 59 4XZ -0.00001 -0.00005 0.00003 -0.00004 0.00000 60 4YZ -0.00002 0.00001 -0.00002 0.00018 0.00001 61 5 C 1S 0.00003 -0.00005 -0.07291 0.99036 0.00002 62 2S 0.00012 0.00025 -0.00398 0.04931 0.00002 63 2PX 0.00001 -0.00002 0.00000 -0.00001 0.00018 64 2PY -0.00002 0.00005 0.00001 0.00055 0.00009 65 2PZ 0.00000 0.00002 0.00002 0.00004 0.00000 66 3S -0.00062 -0.00188 0.00417 -0.01471 -0.00060 67 3PX 0.00001 -0.00069 -0.00023 0.00146 0.00115 68 3PY 0.00124 -0.00636 -0.00405 0.00992 0.00161 69 3PZ -0.00017 0.00031 0.00034 -0.00061 0.00027 70 4XX 0.00001 -0.00006 0.00061 -0.00914 -0.00016 71 4YY 0.00009 -0.00095 0.00045 -0.00807 -0.00009 72 4ZZ 0.00004 -0.00011 0.00056 -0.00915 -0.00003 73 4XY 0.00001 -0.00009 -0.00001 0.00013 -0.00005 74 4XZ -0.00003 0.00003 0.00006 0.00007 0.00001 75 4YZ 0.00000 0.00005 0.00000 -0.00010 0.00004 76 6 C 1S 0.00000 0.00005 -0.00011 0.00187 -0.00031 77 2S -0.00001 0.00030 0.00012 -0.00047 -0.00124 78 2PX 0.00004 -0.00004 -0.00008 -0.00015 -0.00002 79 2PY -0.00009 -0.00003 0.00015 0.00001 -0.00012 80 2PZ 0.00000 0.00006 0.00001 -0.00011 -0.00012 81 3S 0.00185 -0.00316 -0.00579 0.00962 0.00837 82 3PX 0.00027 -0.00109 -0.00173 0.00378 -0.00072 83 3PY -0.00079 0.00137 0.00203 -0.00201 -0.00128 84 3PZ 0.00048 -0.00140 -0.00157 0.00302 0.00295 85 4XX 0.00001 0.00002 0.00004 -0.00030 -0.00010 86 4YY 0.00004 0.00000 0.00002 -0.00028 -0.00031 87 4ZZ 0.00003 0.00009 0.00002 -0.00032 -0.00018 88 4XY 0.00002 0.00000 0.00003 -0.00021 0.00003 89 4XZ -0.00001 -0.00004 0.00001 -0.00001 -0.00015 90 4YZ -0.00002 -0.00001 0.00003 -0.00010 -0.00004 91 7 H 1S -0.00005 0.00001 0.00008 -0.00003 0.00022 92 2S -0.00058 0.00012 0.00112 -0.00034 -0.00026 93 8 H 1S -0.00008 0.00001 0.00015 -0.00006 -0.00003 94 2S -0.00080 0.00007 0.00161 -0.00037 -0.00007 95 9 H 1S 0.00001 -0.00008 -0.00008 0.00014 0.00003 96 2S 0.00009 -0.00079 -0.00060 0.00154 0.00008 97 10 H 1S 0.00001 -0.00005 -0.00004 0.00007 -0.00023 98 2S 0.00013 -0.00058 -0.00050 0.00106 0.00022 99 11 O 1S 0.99257 0.01346 0.00003 -0.00006 -0.00006 100 2S 0.02524 0.00047 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V V V V Eigenvalues -- 3.18324 3.25173 4.03095 4.03776 4.10318 1 1 C 1S 0.01550 -0.06418 -0.04075 -0.05236 -0.11750 2 2S 0.17378 -0.14216 -0.14528 0.55651 0.77775 3 2PX 0.10036 0.06788 0.07603 -0.04639 0.04158 4 2PY -0.28370 0.09140 -0.01213 0.06186 0.03279 5 2PZ 0.08388 0.00572 -0.01261 0.00657 0.01233 6 3S -1.45832 2.77346 1.73392 -0.04794 0.21129 7 3PX 0.21210 0.64926 0.48313 -0.27569 -0.10682 8 3PY -1.13075 0.78716 0.70268 -0.37182 -0.14488 9 3PZ 0.00065 0.73653 0.71096 -0.32488 -0.07479 10 4XX 0.33160 -0.13668 0.03748 -0.32903 -0.43486 11 4YY -0.57066 0.37299 -0.05211 -0.23008 -0.43050 12 4ZZ 0.16092 -0.29486 -0.07187 -0.23784 -0.42809 13 4XY -0.13544 -0.40264 -0.07061 0.00077 -0.05227 14 4XZ 0.19844 0.02458 0.12187 -0.10034 0.00072 15 4YZ -0.13070 -0.26364 -0.02894 0.02458 -0.03330 16 2 C 1S 0.00105 0.05535 -0.18026 0.09544 -0.17933 17 2S -0.04583 0.18792 1.49214 -0.94818 1.01735 18 2PX 0.10518 0.01065 0.05550 -0.04178 0.03306 19 2PY -0.00170 -0.25200 0.06923 -0.00287 0.12389 20 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0.03819 0.01068 -0.03226 61 5 C 1S -0.00106 -0.05536 0.18199 0.09243 -0.17910 62 2S 0.04613 -0.18779 -1.50900 -0.92378 1.01588 63 2PX -0.10519 -0.01095 -0.05603 -0.04073 0.03289 64 2PY -0.00152 -0.25211 0.06951 0.00182 -0.12380 65 2PZ -0.06727 0.02441 -0.01957 0.00261 0.01303 66 3S -0.17835 2.13380 -0.42693 -1.75306 -0.11533 67 3PX -0.13483 -0.14482 -0.10563 -0.11337 -0.10391 68 3PY 0.09248 -1.18069 -1.99076 -2.11835 -0.54552 69 3PZ -0.15268 0.10977 0.14009 0.10001 0.07432 70 4XX 0.04705 0.36684 0.83621 0.49867 -0.57063 71 4YY -0.02644 -0.53521 0.94740 0.53945 -0.78457 72 4ZZ -0.06281 0.06229 0.78548 0.48697 -0.59522 73 4XY 0.62506 -0.00739 0.07733 0.04642 -0.05359 74 4XZ -0.02199 0.42932 -0.00007 0.00050 0.05676 75 4YZ 0.44302 0.02421 0.01016 0.00891 -0.00522 76 6 C 1S -0.01550 0.06417 0.04013 -0.05291 -0.11748 77 2S -0.17394 0.14204 0.15236 0.55343 0.77817 78 2PX -0.10071 -0.06786 -0.07691 -0.04523 0.04148 79 2PY -0.28374 0.09132 -0.01318 -0.06171 -0.03281 80 2PZ -0.08392 -0.00583 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0.03912 0.08208 199 22 C 1S 0.00382 -0.00040 0.00891 -0.05524 -0.05200 200 2S 0.06360 0.09080 -0.03504 0.36454 0.36498 201 2PX -0.00123 0.00480 -0.00202 -0.01726 -0.02198 202 2PY -0.00282 0.00845 -0.00623 -0.01969 -0.03137 203 2PZ -0.00574 -0.00525 -0.01930 -0.02072 -0.01907 204 3S -0.08781 -0.50300 0.14630 0.35348 0.03399 205 3PX -0.05545 -0.21463 0.06207 0.05189 -0.06597 206 3PY -0.03806 0.14065 0.08598 0.05084 0.05492 207 3PZ 0.03042 -0.12496 0.15990 0.07613 -0.04059 208 4XX -0.03125 -0.02142 0.01419 -0.24901 -0.23489 209 4YY 0.01079 -0.02506 0.02646 -0.19565 -0.19134 210 4ZZ 0.00053 -0.02097 0.02992 -0.22197 -0.20905 211 4XY 0.01571 0.00616 0.00877 -0.01553 -0.00322 212 4XZ -0.01563 -0.01529 -0.00970 -0.01446 -0.01454 213 4YZ -0.00225 0.00082 -0.00137 -0.00641 -0.00944 214 23 H 1S 0.02009 0.00620 0.00367 0.01340 0.01457 215 2S 0.01242 -0.06726 0.02561 -0.02984 -0.06383 206 207 208 209 210 V V V V V Eigenvalues -- 4.16791 4.22065 4.31876 4.35932 4.36360 1 1 C 1S -0.12193 -0.14473 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2PZ 0.65505 170 3S 0.51503 171 3PX 0.26481 172 3PY 0.20141 173 3PZ 0.32591 174 4XX -0.00671 175 4YY 0.00276 176 4ZZ -0.01065 177 4XY 0.00964 178 4XZ 0.00627 179 4YZ 0.00894 180 19 H 1S 0.52922 181 2S 0.32573 182 20 C 1S 1.99268 183 2S 0.71019 184 2PX 0.63472 185 2PY 0.74988 186 2PZ 0.62107 187 3S 0.61790 188 3PX 0.30495 189 3PY 0.23000 190 3PZ 0.27447 191 4XX -0.01241 192 4YY 0.01450 193 4ZZ -0.01225 194 4XY 0.00565 195 4XZ 0.00618 196 4YZ 0.00832 197 21 H 1S 0.52646 198 2S 0.30581 199 22 C 1S 1.99202 200 2S 0.71244 201 2PX 0.66170 202 2PY 0.75213 203 2PZ 0.65507 204 3S 0.51496 205 3PX 0.26493 206 3PY 0.20135 207 3PZ 0.32589 208 4XX -0.00671 209 4YY 0.00277 210 4ZZ -0.01065 211 4XY 0.00965 212 4XZ 0.00626 213 4YZ 0.00894 214 23 H 1S 0.52923 215 2S 0.32574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.421895 0.350814 -0.109470 -0.001139 -0.006512 0.303608 2 C 0.350814 4.407605 0.372422 -0.015868 -0.018530 -0.006528 3 C -0.109470 0.372422 5.250382 0.415600 -0.015873 -0.001138 4 C -0.001139 -0.015868 0.415600 5.250509 0.372327 -0.109497 5 C -0.006512 -0.018530 -0.015873 0.372327 4.407380 0.351084 6 C 0.303608 -0.006528 -0.001138 -0.109497 0.351084 5.421517 7 H 0.351096 -0.031542 0.006350 -0.000556 0.002515 -0.030742 8 H 0.006803 -0.031642 0.342220 -0.034466 0.003336 -0.000713 9 H -0.000713 0.003337 -0.034475 0.342212 -0.031631 0.006805 10 H -0.030767 0.002517 -0.000556 0.006354 -0.031533 0.351065 11 O -0.073566 0.509280 -0.066240 0.005979 -0.000066 0.005181 12 O 0.005182 -0.000067 0.005983 -0.066258 0.509333 -0.073552 13 C -0.012481 -0.005199 -0.003430 -0.003438 -0.005184 -0.012420 14 H 0.003332 0.000065 -0.000002 -0.000002 0.000066 0.003326 15 H -0.004800 -0.000045 0.008239 0.008236 -0.000043 -0.004805 16 C 0.100196 -0.002329 -0.000195 -0.000597 0.000198 -0.031528 17 H -0.018356 0.000714 0.000271 -0.000072 0.000022 0.001409 18 C -0.007332 0.000364 0.000027 -0.000022 0.000426 -0.024410 19 H -0.000250 -0.000049 0.000002 0.000000 0.000006 -0.000168 20 C -0.031436 0.000202 -0.000595 -0.000190 -0.002278 0.100026 21 H 0.001399 0.000022 -0.000072 0.000269 0.000712 -0.018267 22 C -0.024367 0.000427 -0.000022 0.000027 0.000360 -0.007198 23 H -0.000167 0.000006 0.000000 0.000002 -0.000049 -0.000246 7 8 9 10 11 12 1 C 0.351096 0.006803 -0.000713 -0.030767 -0.073566 0.005182 2 C -0.031542 -0.031642 0.003337 0.002517 0.509280 -0.000067 3 C 0.006350 0.342220 -0.034475 -0.000556 -0.066240 0.005983 4 C -0.000556 -0.034466 0.342212 0.006354 0.005979 -0.066258 5 C 0.002515 0.003336 -0.031631 -0.031533 -0.000066 0.509333 6 C -0.030742 -0.000713 0.006805 0.351065 0.005181 -0.073552 7 H 0.553873 -0.000153 0.000016 -0.006310 0.001898 -0.000054 8 H -0.000153 0.557605 -0.006676 0.000016 0.001935 -0.000069 9 H 0.000016 -0.006676 0.557597 -0.000153 -0.000069 0.001936 10 H -0.006310 0.000016 -0.000153 0.553898 -0.000054 0.001892 11 O 0.001898 0.001935 -0.000069 -0.000054 8.105464 0.000000 12 O -0.000054 -0.000069 0.001936 0.001892 0.000000 8.105508 13 C 0.001306 0.000007 0.000007 0.001295 -0.000165 -0.000166 14 H -0.000033 -0.000001 -0.000001 -0.000033 -0.000012 -0.000012 15 H 0.000173 0.000024 0.000023 0.000173 -0.000123 -0.000123 16 C -0.010162 -0.000002 0.000003 0.000949 -0.004475 0.000015 17 H 0.000401 -0.000011 0.000001 -0.000059 0.005265 0.000000 18 C -0.003065 0.000000 0.000001 -0.000265 0.000081 -0.000001 19 H 0.001009 0.000000 0.000000 -0.000030 0.000001 0.000000 20 C 0.000950 0.000003 -0.000003 -0.010085 0.000015 -0.004453 21 H -0.000059 0.000001 -0.000011 0.000399 0.000000 0.005226 22 C -0.000269 0.000001 0.000000 -0.003029 -0.000001 0.000081 23 H -0.000030 0.000000 0.000000 0.001005 0.000000 0.000001 13 14 15 16 17 18 1 C -0.012481 0.003332 -0.004800 0.100196 -0.018356 -0.007332 2 C -0.005199 0.000065 -0.000045 -0.002329 0.000714 0.000364 3 C -0.003430 -0.000002 0.008239 -0.000195 0.000271 0.000027 4 C -0.003438 -0.000002 0.008236 -0.000597 -0.000072 -0.000022 5 C -0.005184 0.000066 -0.000043 0.000198 0.000022 0.000426 6 C -0.012420 0.003326 -0.004805 -0.031528 0.001409 -0.024410 7 H 0.001306 -0.000033 0.000173 -0.010162 0.000401 -0.003065 8 H 0.000007 -0.000001 0.000024 -0.000002 -0.000011 0.000000 9 H 0.000007 -0.000001 0.000023 0.000003 0.000001 0.000001 10 H 0.001295 -0.000033 0.000173 0.000949 -0.000059 -0.000265 11 O -0.000165 -0.000012 -0.000123 -0.004475 0.005265 0.000081 12 O -0.000166 -0.000012 -0.000123 0.000015 0.000000 -0.000001 13 C 5.114957 0.350658 0.361437 0.366905 -0.040162 -0.070164 14 H 0.350658 0.552807 -0.029098 -0.029541 -0.000434 -0.001908 15 H 0.361437 -0.029098 0.554274 -0.033230 -0.001114 0.005172 16 C 0.366905 -0.029541 -0.033230 5.067338 0.363824 0.520138 17 H -0.040162 -0.000434 -0.001114 0.363824 0.550622 -0.038365 18 C -0.070164 -0.001908 0.005172 0.520138 -0.038365 4.897396 19 H 0.006413 -0.000173 -0.000116 -0.049461 -0.003471 0.369825 20 C 0.366983 -0.029554 -0.033221 -0.073434 0.005233 -0.050000 21 H -0.040186 -0.000430 -0.001117 0.005233 -0.000127 0.006747 22 C -0.070142 -0.001914 0.005170 -0.049998 0.006746 0.533564 23 H 0.006415 -0.000173 -0.000116 0.006182 -0.000106 -0.047482 19 20 21 22 23 1 C -0.000250 -0.031436 0.001399 -0.024367 -0.000167 2 C -0.000049 0.000202 0.000022 0.000427 0.000006 3 C 0.000002 -0.000595 -0.000072 -0.000022 0.000000 4 C 0.000000 -0.000190 0.000269 0.000027 0.000002 5 C 0.000006 -0.002278 0.000712 0.000360 -0.000049 6 C -0.000168 0.100026 -0.018267 -0.007198 -0.000246 7 H 0.001009 0.000950 -0.000059 -0.000269 -0.000030 8 H 0.000000 0.000003 0.000001 0.000001 0.000000 9 H 0.000000 -0.000003 -0.000011 0.000000 0.000000 10 H -0.000030 -0.010085 0.000399 -0.003029 0.001005 11 O 0.000001 0.000015 0.000000 -0.000001 0.000000 12 O 0.000000 -0.004453 0.005226 0.000081 0.000001 13 C 0.006413 0.366983 -0.040186 -0.070142 0.006415 14 H -0.000173 -0.029554 -0.000430 -0.001914 -0.000173 15 H -0.000116 -0.033221 -0.001117 0.005170 -0.000116 16 C -0.049461 -0.073434 0.005233 -0.049998 0.006182 17 H -0.003471 0.005233 -0.000127 0.006746 -0.000106 18 C 0.369825 -0.050000 0.006747 0.533564 -0.047482 19 H 0.576044 0.006182 -0.000106 -0.047471 -0.003228 20 C 0.006182 5.066842 0.363868 0.520260 -0.049469 21 H -0.000106 0.363868 0.550619 -0.038377 -0.003473 22 C -0.047471 0.520260 -0.038377 4.897061 0.369827 23 H -0.003228 -0.049469 -0.003473 0.369827 0.576067 Mulliken charges: 1 1 C -0.222969 2 C 0.464023 3 C -0.169426 4 C -0.169407 5 C 0.463935 6 C -0.222809 7 H 0.163388 8 H 0.161785 9 H 0.161794 10 H 0.163312 11 O -0.490327 12 O -0.490400 13 C -0.313246 14 H 0.183068 15 H 0.165032 16 C -0.146027 17 H 0.167772 18 C -0.090725 19 H 0.145044 20 C -0.145845 21 H 0.167728 22 C -0.090735 23 H 0.145037 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059581 2 C 0.464023 3 C -0.007642 4 C -0.007613 5 C 0.463935 6 C -0.059497 11 O -0.490327 12 O -0.490400 13 C 0.034853 16 C 0.021744 18 C 0.054319 20 C 0.021883 22 C 0.054302 APT charges: 1 1 C -0.184820 2 C 0.846066 3 C -0.085720 4 C -0.085343 5 C 0.846373 6 C -0.185961 7 H 0.004322 8 H 0.029591 9 H 0.029588 10 H 0.004426 11 O -0.693887 12 O -0.694129 13 C -0.040736 14 H 0.010333 15 H 0.030740 16 C 0.070024 17 H 0.026146 18 C -0.063422 19 H 0.051567 20 C 0.070638 21 H 0.026044 22 C -0.063366 23 H 0.051527 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.180498 2 C 0.846066 3 C -0.056128 4 C -0.055755 5 C 0.846373 6 C -0.181535 11 O -0.693887 12 O -0.694129 13 C 0.000337 16 C 0.096170 18 C -0.011855 20 C 0.096683 22 C -0.011840 Electronic spatial extent (au): = 1993.8720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5109 Y= -0.0016 Z= 1.1653 Tot= 2.7681 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9524 YY= -90.6799 ZZ= -70.3680 XY= -0.0100 XZ= 4.5504 YZ= 0.0040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7144 YY= -14.0131 ZZ= 6.2988 XY= -0.0100 XZ= 4.5504 YZ= 0.0040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.2823 YYY= 0.0051 ZZZ= -1.8565 XYY= -30.8288 XXY= -0.0144 XXZ= 0.1908 XZZ= 0.3428 YZZ= -0.0037 YYZ= 8.5119 XYZ= 0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1303.2891 YYYY= -1092.3099 ZZZZ= -304.0049 XXXY= -0.0488 XXXZ= 54.6649 YYYX= -0.0687 YYYZ= 0.0218 ZZZX= -2.3972 ZZZY= 0.0004 XXYY= -393.5331 XXZZ= -261.9279 YYZZ= -198.7509 XXYZ= 0.0088 YYXZ= 16.8258 ZZXY= 0.0064 N-N= 7.674985168656D+02 E-N=-2.873713875236D+03 KE= 5.702132775368D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.137379 29.026299 2 O -19.137308 29.026344 3 O -10.278288 15.886757 4 O -10.278231 15.886444 5 O -10.223326 15.889069 6 O -10.223314 15.885957 7 O -10.217007 15.873226 8 O -10.216188 15.886674 9 O -10.208980 15.884107 10 O -10.207980 15.880706 11 O -10.207480 15.891860 12 O -10.206578 15.876064 13 O -10.206038 15.886358 14 O -1.035184 2.601331 15 O -1.033147 2.647613 16 O -0.887243 1.405107 17 O -0.835757 1.605861 18 O -0.768651 1.597268 19 O -0.727934 1.499225 20 O -0.724872 1.554683 21 O -0.687817 1.854493 22 O -0.623588 1.423487 23 O -0.587536 1.453558 24 O -0.574087 1.441239 25 O -0.548067 1.327113 26 O -0.535740 0.979480 27 O -0.491683 1.478217 28 O -0.486292 1.487897 29 O -0.473968 1.137583 30 O -0.469225 1.615776 31 O -0.441800 1.216085 32 O -0.419128 2.109709 33 O -0.409276 1.376844 34 O -0.405320 1.371245 35 O -0.399468 1.749445 36 O -0.394836 1.476673 37 O -0.389564 1.497221 38 O -0.388673 1.571563 39 O -0.381033 1.517630 40 O -0.372714 1.398701 41 O -0.334440 1.092042 42 O -0.287412 1.551064 43 O -0.255981 1.755995 44 O -0.255761 2.366762 45 O -0.250078 1.351234 46 O -0.243503 1.814628 47 V -0.099904 1.794301 48 V -0.036829 1.469246 49 V -0.012988 1.442186 50 V 0.035304 1.907690 51 V 0.067496 1.580688 52 V 0.095221 0.963368 53 V 0.104862 0.998425 54 V 0.128239 1.011473 55 V 0.132378 1.017229 56 V 0.135363 1.663168 57 V 0.151705 1.116034 58 V 0.155896 1.254863 59 V 0.159617 1.248919 60 V 0.170053 1.057825 61 V 0.170787 1.246438 62 V 0.187443 1.899239 63 V 0.192146 1.432356 64 V 0.210964 1.413994 65 V 0.220122 1.581599 66 V 0.253522 1.672552 67 V 0.282500 1.408840 68 V 0.294610 1.808441 69 V 0.299807 1.832753 70 V 0.322629 1.552143 71 V 0.342761 2.134139 72 V 0.363881 1.969782 73 V 0.398565 2.419857 74 V 0.458343 2.345169 75 V 0.466963 1.680384 76 V 0.479571 2.194649 77 V 0.496066 1.896257 78 V 0.519993 2.107696 79 V 0.521275 1.893296 80 V 0.530356 2.093234 81 V 0.536408 1.932042 82 V 0.554674 1.975817 83 V 0.572753 2.174210 84 V 0.578276 2.558725 85 V 0.586706 1.998130 86 V 0.592864 2.125983 87 V 0.610787 2.307596 88 V 0.624705 2.211946 89 V 0.638986 2.296158 90 V 0.652149 2.831828 91 V 0.655000 2.967102 92 V 0.676412 2.511191 93 V 0.679429 2.622612 94 V 0.685101 2.516732 95 V 0.721880 2.428406 96 V 0.739552 2.366569 97 V 0.739814 2.381490 98 V 0.788677 2.931738 99 V 0.797019 2.483764 100 V 0.803449 2.448140 101 V 0.819811 2.613529 102 V 0.824784 2.462648 103 V 0.824897 2.580715 104 V 0.827157 2.776573 105 V 0.834282 2.882062 106 V 0.847992 2.727540 107 V 0.861096 2.534092 108 V 0.881841 2.561858 109 V 0.883972 2.591249 110 V 0.893409 2.607332 111 V 0.909998 2.480974 112 V 0.913875 2.472040 113 V 0.931822 2.568300 114 V 0.948438 2.494654 115 V 0.985693 2.570679 116 V 1.015027 2.353292 117 V 1.025556 2.601358 118 V 1.037873 2.574290 119 V 1.046494 3.228516 120 V 1.058935 2.915353 121 V 1.061355 2.931800 122 V 1.094911 2.505235 123 V 1.115918 3.077551 124 V 1.149300 2.333163 125 V 1.169270 2.297676 126 V 1.209424 2.314019 127 V 1.222023 2.499215 128 V 1.224145 2.390540 129 V 1.230768 2.510066 130 V 1.272840 2.492506 131 V 1.321104 2.705205 132 V 1.325607 2.501595 133 V 1.391864 2.656608 134 V 1.402299 2.563693 135 V 1.409359 2.586565 136 V 1.434712 2.639338 137 V 1.446569 2.641657 138 V 1.461049 2.680121 139 V 1.470672 2.795348 140 V 1.514176 2.726438 141 V 1.522542 2.696272 142 V 1.583749 2.879891 143 V 1.637833 2.893570 144 V 1.644703 2.885333 145 V 1.662472 2.914764 146 V 1.702074 3.201277 147 V 1.770040 2.853118 148 V 1.772066 3.004879 149 V 1.797969 3.076976 150 V 1.827336 3.074106 151 V 1.838569 3.120983 152 V 1.846053 3.179242 153 V 1.876082 3.222075 154 V 1.891384 3.158153 155 V 1.895686 3.455955 156 V 1.897912 3.347448 157 V 1.909425 3.059160 158 V 1.931251 3.222719 159 V 1.957004 3.343871 160 V 1.983265 3.381919 161 V 1.989656 3.805381 162 V 2.033480 3.419663 163 V 2.050747 3.426205 164 V 2.060657 3.638004 165 V 2.070082 3.367270 166 V 2.074361 3.493878 167 V 2.090460 3.487235 168 V 2.114758 3.561674 169 V 2.130130 3.542344 170 V 2.179989 3.670754 171 V 2.188509 3.548215 172 V 2.227143 3.576415 173 V 2.256150 3.604064 174 V 2.256513 3.605589 175 V 2.283151 3.583757 176 V 2.306527 3.768213 177 V 2.324338 3.768573 178 V 2.375472 3.724065 179 V 2.375861 3.778288 180 V 2.403760 3.753150 181 V 2.451595 4.028081 182 V 2.452850 3.833505 183 V 2.524095 4.157487 184 V 2.573153 4.038035 185 V 2.583264 3.994104 186 V 2.593817 3.881764 187 V 2.614051 4.262034 188 V 2.623768 4.572058 189 V 2.638380 4.092662 190 V 2.661827 4.436684 191 V 2.664510 4.202582 192 V 2.690092 4.195999 193 V 2.712899 4.525759 194 V 2.763503 4.506675 195 V 2.843906 4.551320 196 V 2.920960 4.773175 197 V 2.950811 4.473487 198 V 2.964453 4.606614 199 V 2.975268 5.025678 200 V 3.023898 5.012893 201 V 3.183238 4.869234 202 V 3.251729 5.165168 203 V 4.030947 10.142379 204 V 4.037757 10.534609 205 V 4.103179 10.245515 206 V 4.167910 10.228619 207 V 4.220647 10.334445 208 V 4.318760 10.335040 209 V 4.359319 10.541670 210 V 4.363599 10.876792 211 V 4.461123 10.564102 212 V 4.520895 10.462126 213 V 4.637415 10.767479 214 V 4.641684 11.162659 215 V 4.909961 11.636558 Total kinetic energy from orbitals= 5.702132775368D+02 Exact polarizability: 142.209 0.025 138.837 6.840 0.001 82.114 Approx polarizability: 235.918 0.132 305.325 1.214 0.007 133.744 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 --- -440.7216 -5.4808 -4.1799 -0.0009 -0.0008 -0.0006 Low frequencies --- 6.1758 79.5030 97.8615 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 24.7921135 12.9747117 25.9566756 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 -- -440.7216 79.4992 97.8613 Red. masses -- 9.7998 4.0490 8.1723 Frc consts -- 1.1215 0.0151 0.0461 IR Inten -- 0.4860 0.2818 12.0946 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.10 -0.31 0.01 0.00 0.00 -0.04 0.00 0.03 2 6 0.05 0.02 -0.03 -0.01 0.03 0.06 0.01 0.02 -0.03 3 6 0.02 0.00 0.02 0.00 0.06 0.03 -0.19 0.00 0.25 4 6 0.02 0.00 0.02 0.00 0.06 -0.03 -0.19 0.00 0.25 5 6 0.05 -0.02 -0.03 0.01 0.03 -0.06 0.01 -0.02 -0.03 6 6 0.32 -0.10 -0.31 -0.01 0.00 0.00 -0.03 0.00 0.03 7 1 -0.08 -0.04 0.02 0.08 0.00 -0.04 -0.03 0.01 0.02 8 1 -0.02 0.00 0.06 -0.01 0.08 0.05 -0.28 0.00 0.37 9 1 -0.02 0.00 0.06 0.01 0.08 -0.05 -0.28 0.00 0.37 10 1 -0.08 0.04 0.02 -0.08 0.00 0.04 -0.03 -0.01 0.02 11 8 -0.02 0.00 0.02 -0.03 0.02 0.16 0.23 0.06 -0.32 12 8 -0.02 0.00 0.02 0.03 0.02 -0.16 0.23 -0.06 -0.32 13 6 -0.03 0.00 0.00 0.00 -0.23 0.00 -0.03 0.00 0.06 14 1 0.18 0.00 0.17 0.00 -0.35 0.00 -0.04 0.00 0.05 15 1 0.03 0.00 -0.18 0.00 -0.32 0.00 -0.04 0.00 0.07 16 6 -0.35 -0.05 0.25 -0.04 -0.08 -0.19 -0.02 0.00 0.06 17 1 -0.13 -0.04 0.11 -0.09 -0.12 -0.34 -0.04 0.00 0.07 18 6 0.01 -0.06 0.04 -0.03 0.10 -0.11 -0.02 0.00 0.05 19 1 0.08 -0.02 -0.07 -0.05 0.22 -0.22 -0.02 0.00 0.05 20 6 -0.35 0.05 0.25 0.04 -0.08 0.19 -0.02 0.00 0.06 21 1 -0.13 0.04 0.11 0.09 -0.12 0.34 -0.05 0.00 0.07 22 6 0.01 0.06 0.04 0.03 0.09 0.11 -0.02 0.00 0.05 23 1 0.08 0.02 -0.07 0.05 0.22 0.22 -0.02 0.00 0.05 4 5 6 A A A Frequencies -- 121.3472 157.3146 179.2190 Red. masses -- 5.3241 5.1016 6.4715 Frc consts -- 0.0462 0.0744 0.1225 IR Inten -- 1.6723 0.2284 3.7987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 0.00 -0.03 0.00 0.17 0.08 0.13 -0.12 2 6 -0.08 0.04 0.01 0.08 0.01 0.03 -0.06 0.09 -0.05 3 6 -0.03 -0.03 -0.01 0.19 0.00 -0.11 -0.03 0.05 -0.03 4 6 0.03 -0.03 0.01 0.19 0.00 -0.11 0.03 0.05 0.03 5 6 0.08 0.04 -0.01 0.08 -0.01 0.03 0.06 0.09 0.05 6 6 0.03 0.12 0.00 -0.03 0.00 0.17 -0.08 0.13 0.12 7 1 -0.01 0.16 -0.04 -0.03 0.01 0.17 -0.04 0.17 -0.08 8 1 -0.05 -0.07 -0.01 0.29 0.00 -0.24 -0.05 0.00 -0.04 9 1 0.06 -0.07 0.01 0.29 0.00 -0.24 0.06 0.00 0.04 10 1 0.01 0.16 0.04 -0.03 -0.01 0.17 0.04 0.17 0.08 11 8 -0.23 0.03 0.06 0.12 0.02 -0.05 -0.15 0.07 0.05 12 8 0.23 0.03 -0.06 0.12 -0.02 -0.05 0.15 0.06 -0.05 13 6 0.00 0.03 0.00 -0.24 0.00 0.06 0.00 -0.12 0.00 14 1 0.00 -0.17 0.00 -0.30 0.00 0.01 0.00 0.19 0.00 15 1 0.00 0.21 0.00 -0.26 0.00 0.12 0.00 -0.29 0.00 16 6 0.22 -0.01 -0.06 -0.17 0.00 0.03 -0.23 -0.16 0.19 17 1 0.36 0.01 -0.07 -0.20 0.00 0.05 -0.19 -0.16 0.16 18 6 0.12 -0.16 -0.02 -0.10 0.00 -0.07 -0.10 -0.11 0.08 19 1 0.23 -0.25 -0.04 -0.04 0.00 -0.13 -0.20 -0.10 0.16 20 6 -0.23 -0.01 0.06 -0.17 0.00 0.03 0.23 -0.16 -0.19 21 1 -0.36 0.01 0.07 -0.20 0.00 0.05 0.19 -0.16 -0.16 22 6 -0.12 -0.16 0.02 -0.09 0.00 -0.07 0.10 -0.11 -0.08 23 1 -0.23 -0.25 0.04 -0.04 0.00 -0.13 0.20 -0.10 -0.16 7 8 9 A A A Frequencies -- 255.6716 278.1165 416.6937 Red. masses -- 3.6631 4.3666 8.9537 Frc consts -- 0.1411 0.1990 0.9160 IR Inten -- 1.5028 0.1550 27.2556 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.03 -0.03 0.01 0.01 -0.12 -0.05 -0.13 2 6 0.05 0.01 0.02 -0.11 0.01 0.11 -0.04 -0.06 -0.12 3 6 0.03 0.00 0.03 -0.20 -0.01 0.26 -0.20 0.02 -0.16 4 6 0.03 0.00 0.03 0.20 -0.01 -0.26 -0.20 -0.02 -0.16 5 6 0.05 -0.01 0.02 0.11 0.01 -0.11 -0.04 0.06 -0.12 6 6 0.04 0.01 -0.03 0.03 0.01 -0.01 -0.12 0.05 -0.13 7 1 0.09 0.00 -0.07 0.00 0.00 0.01 -0.20 0.01 -0.13 8 1 0.02 -0.01 0.04 -0.37 -0.02 0.46 -0.24 0.04 -0.09 9 1 0.02 0.01 0.04 0.37 -0.02 -0.46 -0.24 -0.04 -0.09 10 1 0.09 0.00 -0.07 0.00 0.00 -0.01 -0.20 -0.01 -0.14 11 8 0.08 0.01 0.05 0.04 0.04 -0.09 0.32 -0.06 0.24 12 8 0.08 -0.01 0.05 -0.04 0.04 0.09 0.32 0.06 0.24 13 6 0.09 0.00 -0.17 0.00 -0.03 0.00 -0.09 0.00 0.10 14 1 0.19 0.00 -0.09 0.00 -0.02 0.00 -0.22 0.00 0.00 15 1 0.13 0.00 -0.29 0.00 -0.03 0.00 -0.14 0.00 0.23 16 6 -0.03 0.00 -0.12 -0.01 -0.03 0.00 0.00 0.00 0.05 17 1 -0.01 0.00 -0.14 -0.02 -0.03 0.00 -0.03 0.00 0.08 18 6 -0.23 0.00 0.12 0.00 -0.03 0.00 0.02 0.01 0.00 19 1 -0.42 0.00 0.32 -0.01 -0.03 0.00 0.07 0.01 -0.05 20 6 -0.03 0.00 -0.12 0.01 -0.03 0.00 0.00 0.00 0.05 21 1 -0.01 0.00 -0.14 0.02 -0.03 0.00 -0.03 0.00 0.08 22 6 -0.23 0.00 0.12 0.00 -0.03 0.00 0.02 -0.01 0.00 23 1 -0.42 0.00 0.32 0.01 -0.03 0.00 0.07 0.00 -0.05 10 11 12 A A A Frequencies -- 445.6929 448.2346 475.0700 Red. masses -- 5.4045 7.7205 2.2869 Frc consts -- 0.6325 0.9139 0.3041 IR Inten -- 1.5125 1.1761 0.1363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.07 0.27 -0.17 0.03 -0.08 0.03 0.00 -0.09 2 6 -0.06 0.05 0.08 -0.07 0.30 0.03 0.04 0.06 -0.05 3 6 0.06 0.07 -0.07 0.07 0.03 0.03 0.03 0.00 0.02 4 6 -0.06 0.08 0.07 0.06 -0.03 0.03 0.04 0.00 0.02 5 6 0.06 0.05 -0.08 -0.07 -0.30 0.03 0.05 -0.06 -0.05 6 6 0.23 -0.07 -0.27 -0.17 -0.03 -0.08 0.04 -0.01 -0.08 7 1 -0.19 -0.18 0.33 -0.09 -0.15 0.00 0.05 -0.03 -0.07 8 1 0.12 0.09 -0.15 0.07 -0.16 -0.20 -0.05 -0.04 0.09 9 1 -0.12 0.09 0.15 0.07 0.17 -0.19 -0.04 0.03 0.09 10 1 0.20 -0.18 -0.33 -0.09 0.15 0.00 0.06 0.04 -0.07 11 8 -0.07 0.07 -0.09 0.05 0.33 0.07 -0.03 0.06 0.01 12 8 0.07 0.07 0.09 0.05 -0.33 0.07 -0.04 -0.06 0.01 13 6 0.00 -0.08 0.00 0.11 0.00 -0.05 -0.18 0.00 0.10 14 1 0.00 -0.07 0.00 0.31 0.00 0.11 -0.59 0.00 -0.21 15 1 0.00 -0.08 0.00 0.18 0.00 -0.25 -0.33 0.00 0.53 16 6 -0.01 -0.06 -0.02 -0.03 0.00 0.03 0.08 0.00 -0.04 17 1 -0.09 -0.06 0.02 0.00 0.00 0.01 0.10 0.00 -0.05 18 6 -0.10 -0.03 0.08 0.05 0.00 -0.04 -0.02 0.00 0.07 19 1 -0.20 -0.01 0.16 0.13 0.00 -0.13 -0.08 0.01 0.13 20 6 0.01 -0.06 0.02 -0.03 0.00 0.03 0.08 0.00 -0.04 21 1 0.09 -0.07 -0.03 0.00 0.00 0.01 0.10 0.00 -0.05 22 6 0.10 -0.03 -0.08 0.05 0.00 -0.05 -0.02 0.00 0.07 23 1 0.20 -0.01 -0.16 0.13 0.00 -0.13 -0.08 -0.01 0.13 13 14 15 A A A Frequencies -- 475.7532 563.1535 589.4339 Red. masses -- 5.0321 2.9110 2.2059 Frc consts -- 0.6711 0.5439 0.4515 IR Inten -- 0.7310 0.3045 0.4625 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.05 0.09 -0.04 -0.04 0.04 0.05 0.01 -0.06 2 6 0.17 0.00 0.14 -0.05 0.01 0.01 -0.13 -0.02 0.16 3 6 0.17 -0.03 0.13 -0.01 0.04 -0.04 -0.04 0.00 -0.01 4 6 -0.16 -0.03 -0.13 0.01 0.04 0.04 -0.04 0.00 -0.01 5 6 -0.17 -0.01 -0.15 0.05 0.01 -0.01 -0.13 0.03 0.16 6 6 -0.19 0.05 -0.10 0.04 -0.04 -0.04 0.05 -0.01 -0.06 7 1 0.30 -0.15 0.17 -0.09 -0.08 0.09 0.15 0.01 -0.12 8 1 0.29 0.22 0.23 0.00 0.02 -0.06 0.34 0.02 -0.50 9 1 -0.29 0.22 -0.22 0.00 0.02 0.06 0.35 -0.02 -0.50 10 1 -0.29 -0.15 -0.17 0.09 -0.08 -0.09 0.15 -0.01 -0.12 11 8 -0.13 -0.01 -0.11 -0.01 0.01 -0.02 0.04 0.00 -0.04 12 8 0.13 -0.02 0.11 0.01 0.01 0.02 0.04 0.00 -0.04 13 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 14 1 -0.02 0.06 -0.01 0.00 0.28 0.00 -0.15 0.00 -0.10 15 1 -0.01 -0.03 0.01 0.00 -0.11 0.00 -0.08 0.00 0.15 16 6 -0.03 0.00 0.02 -0.09 -0.02 0.10 0.03 -0.01 -0.01 17 1 -0.02 -0.01 0.00 -0.08 -0.02 0.07 0.04 -0.01 -0.02 18 6 0.02 0.01 -0.02 0.15 -0.01 -0.18 0.01 0.00 0.02 19 1 0.03 0.02 -0.04 0.38 0.01 -0.43 -0.02 0.00 0.06 20 6 0.03 -0.01 -0.02 0.09 -0.02 -0.10 0.03 0.01 -0.01 21 1 0.03 -0.01 0.00 0.08 -0.02 -0.07 0.04 0.01 -0.02 22 6 -0.02 0.01 0.03 -0.15 -0.01 0.18 0.02 0.00 0.02 23 1 -0.03 0.02 0.05 -0.38 0.01 0.43 -0.02 0.00 0.06 16 17 18 A A A Frequencies -- 627.5684 761.1105 772.5254 Red. masses -- 6.0772 3.5138 3.6226 Frc consts -- 1.4102 1.1993 1.2738 IR Inten -- 0.2800 19.4923 0.7869 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.25 -0.14 -0.11 -0.05 -0.14 -0.07 0.18 0.07 2 6 0.01 -0.04 -0.08 0.00 -0.06 0.00 0.03 -0.12 -0.07 3 6 -0.06 0.30 0.01 0.12 -0.02 0.12 0.00 0.13 0.05 4 6 0.06 0.30 -0.01 0.12 0.02 0.12 0.00 0.13 -0.05 5 6 -0.01 -0.04 0.08 0.00 0.06 0.00 -0.03 -0.12 0.07 6 6 -0.03 -0.25 0.14 -0.11 0.05 -0.14 0.07 0.18 -0.07 7 1 0.07 -0.22 -0.19 0.02 -0.09 -0.20 -0.30 0.34 0.09 8 1 -0.05 0.39 0.11 0.23 -0.07 -0.06 0.05 0.31 0.16 9 1 0.05 0.39 -0.11 0.23 0.07 -0.06 -0.06 0.31 -0.16 10 1 -0.07 -0.22 0.19 0.02 0.09 -0.20 0.30 0.34 -0.09 11 8 -0.15 -0.06 -0.08 0.00 -0.07 -0.01 0.02 -0.16 0.01 12 8 0.15 -0.06 0.08 0.00 0.07 -0.01 -0.02 -0.16 -0.01 13 6 0.00 0.03 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 14 1 0.00 -0.11 0.00 0.24 0.00 0.36 0.00 0.13 0.00 15 1 0.00 0.09 0.00 0.13 0.00 -0.09 0.00 -0.10 0.00 16 6 0.04 0.02 -0.03 0.00 0.10 -0.01 -0.03 0.01 0.01 17 1 0.00 0.03 0.03 0.04 0.07 -0.16 0.15 0.01 -0.12 18 6 -0.01 0.02 0.03 -0.09 0.02 -0.02 -0.03 -0.03 -0.01 19 1 -0.03 0.01 0.07 0.23 -0.04 -0.28 0.01 -0.01 -0.07 20 6 -0.04 0.02 0.03 0.00 -0.10 -0.01 0.03 0.01 -0.01 21 1 0.00 0.03 -0.03 0.04 -0.07 -0.16 -0.15 0.01 0.13 22 6 0.01 0.02 -0.03 -0.09 -0.02 -0.02 0.03 -0.03 0.01 23 1 0.03 0.01 -0.07 0.23 0.04 -0.28 -0.01 -0.01 0.07 19 20 21 A A A Frequencies -- 780.4695 795.3826 805.6054 Red. masses -- 2.3165 6.7673 2.3088 Frc consts -- 0.8314 2.5224 0.8828 IR Inten -- 11.5882 0.0396 1.9948 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.03 0.07 0.08 0.09 -0.12 -0.04 0.03 0.01 2 6 0.00 0.04 0.01 -0.27 -0.10 0.31 0.03 -0.01 -0.04 3 6 -0.09 0.01 -0.08 0.07 0.09 -0.14 0.00 0.01 0.02 4 6 -0.09 -0.01 -0.08 -0.07 0.09 0.14 0.00 0.01 -0.02 5 6 0.00 -0.04 0.01 0.27 -0.10 -0.31 -0.03 -0.01 0.04 6 6 0.11 -0.03 0.07 -0.08 0.09 0.12 0.03 0.03 -0.02 7 1 0.14 0.07 0.02 0.13 0.11 -0.16 -0.01 0.09 -0.04 8 1 -0.11 0.06 -0.02 0.21 0.15 -0.26 0.00 0.03 0.05 9 1 -0.11 -0.06 -0.02 -0.21 0.15 0.26 0.00 0.03 -0.05 10 1 0.14 -0.07 0.02 -0.13 0.11 0.17 0.00 0.09 0.04 11 8 0.00 0.05 0.00 0.07 -0.07 -0.07 0.00 -0.01 0.01 12 8 0.00 -0.05 0.00 -0.07 -0.07 0.07 0.01 -0.01 -0.01 13 6 0.01 0.00 0.15 0.00 -0.01 0.00 0.00 -0.09 0.00 14 1 0.19 0.00 0.28 0.00 -0.15 0.00 0.00 -0.18 0.00 15 1 0.09 0.00 -0.08 0.00 0.11 0.00 0.00 0.14 0.00 16 6 0.00 0.07 -0.04 0.03 -0.01 -0.01 0.08 -0.09 0.05 17 1 0.26 0.04 -0.36 -0.11 -0.03 0.05 -0.48 -0.13 0.30 18 6 -0.08 0.00 0.01 0.03 0.02 0.03 0.13 0.11 0.05 19 1 0.23 -0.02 -0.28 -0.03 -0.02 0.14 0.05 0.03 0.22 20 6 0.00 -0.07 -0.04 -0.03 -0.01 0.01 -0.08 -0.08 -0.05 21 1 0.26 -0.04 -0.37 0.11 -0.03 -0.05 0.49 -0.13 -0.30 22 6 -0.08 0.00 0.01 -0.03 0.02 -0.03 -0.13 0.12 -0.05 23 1 0.23 0.02 -0.28 0.03 -0.02 -0.14 -0.05 0.03 -0.23 22 23 24 A A A Frequencies -- 809.8922 845.5544 853.5356 Red. masses -- 1.7060 1.7293 1.4634 Frc consts -- 0.6593 0.7285 0.6281 IR Inten -- 39.6196 4.8451 4.9363 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 0.03 -0.02 0.01 -0.02 -0.01 -0.02 2 6 0.00 0.01 0.00 -0.01 0.01 0.00 -0.05 -0.01 0.08 3 6 -0.02 0.00 -0.02 -0.02 0.00 -0.01 0.06 0.00 -0.07 4 6 -0.02 0.00 -0.02 0.02 0.00 0.01 0.06 0.00 -0.07 5 6 0.00 -0.01 0.00 0.01 0.01 0.00 -0.05 0.01 0.08 6 6 0.03 0.01 0.00 -0.03 -0.02 -0.01 -0.02 0.01 -0.02 7 1 0.18 0.03 -0.11 -0.10 -0.09 0.13 0.34 0.06 -0.28 8 1 -0.04 0.01 0.01 -0.03 -0.03 -0.03 -0.29 0.00 0.41 9 1 -0.04 -0.01 0.01 0.02 -0.03 0.03 -0.29 0.00 0.41 10 1 0.18 -0.02 -0.11 0.10 -0.09 -0.14 0.34 -0.06 -0.28 11 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 12 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 13 6 0.06 0.00 0.12 0.00 -0.10 0.00 -0.02 0.00 0.00 14 1 0.06 0.00 0.12 0.00 0.13 0.00 0.02 0.00 0.02 15 1 0.07 0.00 0.08 0.00 -0.07 0.00 0.00 0.00 -0.03 16 6 0.01 0.10 0.01 0.01 -0.02 0.08 0.00 -0.03 0.00 17 1 -0.33 0.09 0.20 0.41 -0.07 -0.45 -0.08 -0.03 0.08 18 6 0.00 0.03 -0.10 0.04 0.08 0.10 0.00 0.00 0.02 19 1 -0.30 -0.14 0.38 0.22 0.02 -0.01 0.08 0.05 -0.10 20 6 0.00 -0.10 0.01 -0.01 -0.02 -0.08 0.00 0.03 0.01 21 1 -0.32 -0.09 0.20 -0.41 -0.07 0.45 -0.07 0.03 0.07 22 6 -0.01 -0.02 -0.10 -0.05 0.08 -0.10 0.00 0.00 0.03 23 1 -0.30 0.14 0.37 -0.21 0.02 0.00 0.08 -0.05 -0.10 25 26 27 A A A Frequencies -- 898.2449 917.0348 932.2726 Red. masses -- 1.4002 1.7261 2.5644 Frc consts -- 0.6656 0.8552 1.3132 IR Inten -- 37.3563 4.5096 19.5019 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.01 0.00 0.00 0.16 0.04 0.10 2 6 0.06 0.02 -0.07 0.00 0.00 0.01 0.01 0.00 -0.02 3 6 -0.05 0.00 0.03 0.00 0.00 -0.01 -0.14 0.04 -0.09 4 6 -0.05 0.00 0.03 0.00 0.00 -0.01 0.14 0.04 0.09 5 6 0.06 -0.02 -0.07 0.00 0.00 0.01 -0.01 0.00 0.02 6 6 0.00 0.02 0.03 0.01 0.00 0.00 -0.16 0.04 -0.10 7 1 0.37 0.11 -0.28 -0.06 -0.03 0.06 -0.08 -0.23 0.42 8 1 0.16 0.02 -0.24 -0.02 0.01 0.03 -0.23 -0.14 -0.16 9 1 0.16 -0.02 -0.24 -0.02 -0.01 0.03 0.23 -0.14 0.16 10 1 0.37 -0.11 -0.29 -0.06 0.03 0.06 0.08 -0.23 -0.42 11 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 12 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 13 6 -0.03 0.00 -0.02 0.09 0.00 -0.12 0.00 0.00 0.00 14 1 0.08 0.00 0.06 -0.28 0.00 -0.39 0.00 -0.15 0.00 15 1 0.00 0.00 -0.12 -0.06 0.00 0.29 0.00 0.02 0.00 16 6 0.01 -0.05 0.01 0.01 0.13 0.03 0.01 0.02 -0.03 17 1 -0.20 -0.03 0.25 -0.09 0.18 0.31 -0.10 0.02 0.08 18 6 -0.02 0.01 0.03 -0.07 0.00 0.02 0.02 -0.01 -0.04 19 1 0.10 0.10 -0.18 0.31 -0.12 -0.24 -0.17 -0.03 0.18 20 6 0.01 0.05 0.01 0.01 -0.13 0.03 -0.01 0.02 0.03 21 1 -0.20 0.03 0.25 -0.09 -0.18 0.31 0.10 0.02 -0.08 22 6 -0.02 -0.01 0.03 -0.06 0.00 0.02 -0.02 -0.01 0.04 23 1 0.10 -0.10 -0.18 0.31 0.12 -0.24 0.18 -0.02 -0.18 28 29 30 A A A Frequencies -- 967.9922 983.7909 984.0153 Red. masses -- 1.3908 1.7128 1.8458 Frc consts -- 0.7678 0.9767 1.0530 IR Inten -- 12.2327 1.5683 1.3454 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 3 6 -0.02 0.01 -0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 4 6 0.02 0.01 0.02 0.01 0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 6 6 -0.03 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.01 7 1 0.05 -0.01 0.02 0.09 0.01 -0.04 -0.03 0.03 0.01 8 1 -0.05 -0.03 -0.03 -0.04 -0.02 -0.01 0.01 0.00 -0.01 9 1 0.05 -0.03 0.02 0.04 -0.02 0.01 0.01 0.00 -0.01 10 1 -0.05 -0.01 -0.02 -0.09 0.01 0.04 -0.02 -0.03 0.00 11 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.00 0.01 0.14 0.00 0.21 -0.01 0.09 14 1 0.00 -0.06 0.00 -0.01 0.48 -0.01 -0.23 -0.03 -0.23 15 1 0.00 0.08 0.00 0.00 0.62 0.03 0.03 -0.03 0.59 16 6 0.03 -0.02 -0.02 0.01 -0.14 -0.02 -0.05 -0.08 -0.03 17 1 -0.17 -0.01 0.17 0.02 -0.20 -0.20 -0.32 -0.19 -0.23 18 6 -0.08 0.00 0.09 -0.02 0.02 -0.02 -0.02 0.02 -0.01 19 1 0.40 0.09 -0.49 -0.18 0.21 -0.06 0.02 0.10 -0.13 20 6 -0.03 -0.02 0.02 -0.02 -0.14 0.02 -0.04 0.10 -0.03 21 1 0.17 -0.01 -0.17 -0.05 -0.17 0.18 -0.32 0.21 -0.25 22 6 0.08 0.00 -0.09 0.01 0.02 0.02 -0.02 -0.03 -0.01 23 1 -0.40 0.09 0.50 0.18 0.20 0.04 0.00 -0.12 -0.14 31 32 33 A A A Frequencies -- 1001.5757 1025.2545 1029.7953 Red. masses -- 1.3744 1.2704 1.2827 Frc consts -- 0.8123 0.7868 0.8015 IR Inten -- 0.6616 0.3544 0.1157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.03 -0.01 0.00 0.03 -0.02 0.01 0.07 2 6 -0.01 0.00 -0.04 0.01 0.00 0.01 0.02 -0.01 0.00 3 6 0.01 -0.01 0.02 0.04 0.01 -0.09 -0.07 0.02 0.01 4 6 0.01 0.01 0.02 -0.04 0.01 0.09 0.07 0.02 0.00 5 6 -0.01 0.00 -0.04 -0.01 0.00 -0.01 -0.02 -0.01 0.00 6 6 -0.04 -0.02 0.04 0.01 0.00 -0.03 0.02 0.01 -0.06 7 1 0.22 0.24 -0.27 0.24 0.04 -0.14 0.51 0.10 -0.31 8 1 0.02 -0.06 -0.04 -0.42 -0.03 0.48 0.09 -0.05 -0.29 9 1 0.02 0.07 -0.04 0.42 -0.03 -0.48 -0.09 -0.05 0.29 10 1 0.23 -0.24 -0.27 -0.24 0.04 0.13 -0.51 0.09 0.31 11 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 12 8 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 13 6 0.05 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.02 0.00 14 1 -0.16 0.00 -0.19 0.00 0.03 0.00 0.00 0.08 0.00 15 1 -0.03 0.00 0.18 0.00 -0.08 0.00 0.00 -0.16 0.00 16 6 -0.05 0.02 0.06 -0.01 0.01 0.01 -0.01 0.02 0.02 17 1 0.39 0.04 -0.23 0.03 0.01 -0.02 0.06 0.02 -0.03 18 6 0.01 -0.02 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 19 1 -0.04 -0.15 0.15 0.01 -0.03 0.03 0.01 -0.04 0.04 20 6 -0.05 -0.02 0.06 0.01 0.01 -0.01 0.01 0.01 -0.02 21 1 0.39 -0.04 -0.22 -0.03 0.01 0.02 -0.06 0.02 0.03 22 6 0.01 0.03 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 23 1 -0.04 0.15 0.15 -0.01 -0.02 -0.03 -0.01 -0.04 -0.04 34 35 36 A A A Frequencies -- 1077.9332 1098.5504 1104.6462 Red. masses -- 1.5492 1.1949 1.2619 Frc consts -- 1.0606 0.8496 0.9072 IR Inten -- 46.4562 0.0685 19.5125 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.03 0.00 0.00 0.00 0.03 0.00 0.00 2 6 -0.08 -0.01 -0.05 0.00 0.00 0.00 -0.03 0.00 -0.01 3 6 0.05 -0.03 0.03 0.00 0.00 0.00 0.01 -0.01 0.01 4 6 0.05 0.03 0.03 0.00 0.00 0.00 0.01 0.01 0.01 5 6 -0.08 0.01 -0.05 0.00 0.00 0.00 -0.03 0.00 -0.01 6 6 0.04 -0.06 0.03 0.00 0.00 0.00 0.03 0.00 0.00 7 1 -0.21 0.44 -0.07 -0.02 0.00 0.01 -0.06 0.06 0.02 8 1 -0.13 -0.36 -0.08 0.00 0.00 0.00 -0.07 -0.16 -0.03 9 1 -0.13 0.36 -0.08 0.00 0.00 0.00 -0.07 0.16 -0.03 10 1 -0.21 -0.44 -0.07 0.02 0.00 -0.01 -0.06 -0.06 0.02 11 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.03 14 1 0.04 0.00 0.05 0.00 0.40 0.00 0.00 0.00 0.01 15 1 0.00 0.00 -0.09 0.00 0.01 0.00 0.02 0.00 0.08 16 6 0.01 0.02 -0.04 -0.03 0.03 -0.06 0.03 -0.02 0.04 17 1 -0.24 -0.01 0.00 -0.39 -0.09 -0.32 0.28 0.07 0.24 18 6 0.02 0.01 0.03 0.02 -0.03 0.03 -0.05 0.03 -0.05 19 1 0.10 -0.05 0.01 0.20 -0.30 0.13 -0.30 0.41 -0.20 20 6 0.01 -0.02 -0.04 0.03 0.03 0.06 0.03 0.02 0.04 21 1 -0.24 0.01 0.00 0.38 -0.09 0.32 0.29 -0.07 0.24 22 6 0.02 -0.01 0.03 -0.02 -0.03 -0.03 -0.05 -0.03 -0.05 23 1 0.10 0.05 0.01 -0.20 -0.30 -0.13 -0.30 -0.42 -0.20 37 38 39 A A A Frequencies -- 1128.8865 1136.9979 1164.7405 Red. masses -- 2.2830 1.1631 1.1330 Frc consts -- 1.7142 0.8859 0.9056 IR Inten -- 0.4659 4.8113 17.0920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 0.05 -0.01 2 6 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 3 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 5 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 6 6 -0.02 -0.01 0.00 -0.01 0.00 0.02 -0.01 -0.05 -0.01 7 1 0.06 0.00 -0.04 -0.05 -0.02 0.03 -0.21 0.36 -0.10 8 1 0.05 0.10 0.03 -0.01 -0.01 -0.01 0.22 0.47 0.17 9 1 0.05 -0.10 0.03 0.01 -0.01 0.01 0.22 -0.47 0.17 10 1 0.05 0.00 -0.04 0.05 -0.02 -0.03 -0.21 -0.36 -0.10 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 -0.02 0.00 -0.06 0.00 -0.06 0.00 0.00 0.00 0.02 14 1 -0.06 0.00 -0.09 0.00 0.78 0.00 0.02 0.00 0.03 15 1 -0.03 0.00 -0.08 0.00 -0.48 0.00 0.01 0.00 0.01 16 6 -0.06 0.13 0.00 0.07 0.00 -0.03 0.01 -0.01 -0.01 17 1 -0.14 0.06 -0.31 0.03 0.05 0.22 0.02 0.02 0.09 18 6 0.10 0.14 0.07 0.00 0.00 0.00 -0.01 -0.01 -0.01 19 1 -0.14 0.53 -0.04 -0.10 0.12 -0.02 -0.04 0.04 -0.03 20 6 -0.06 -0.13 0.00 -0.07 0.00 0.03 0.01 0.01 -0.01 21 1 -0.14 -0.06 -0.31 -0.03 0.05 -0.22 0.02 -0.02 0.09 22 6 0.10 -0.14 0.07 0.00 0.00 0.00 -0.01 0.01 -0.01 23 1 -0.14 -0.52 -0.04 0.10 0.12 0.02 -0.04 -0.04 -0.03 40 41 42 A A A Frequencies -- 1239.3698 1303.5349 1317.9854 Red. masses -- 2.1098 1.6765 2.7525 Frc consts -- 1.9094 1.6784 2.8171 IR Inten -- 0.7559 1.3467 211.4738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.04 0.00 0.00 0.00 -0.07 0.02 -0.05 2 6 0.16 0.00 0.13 0.00 0.00 0.00 0.20 0.01 0.16 3 6 -0.04 0.03 -0.03 0.00 0.00 0.00 -0.06 -0.02 -0.04 4 6 0.04 0.03 0.03 0.00 0.00 0.00 -0.06 0.02 -0.04 5 6 -0.16 0.00 -0.13 0.00 0.00 0.00 0.20 -0.01 0.16 6 6 0.04 -0.02 0.04 0.00 0.00 0.00 -0.07 -0.02 -0.05 7 1 -0.34 0.34 -0.11 -0.02 0.00 0.01 -0.24 0.34 -0.16 8 1 -0.23 -0.35 -0.17 -0.01 -0.01 0.00 -0.24 -0.36 -0.18 9 1 0.23 -0.35 0.17 0.01 -0.01 0.00 -0.24 0.36 -0.18 10 1 0.34 0.34 0.11 0.02 0.00 -0.01 -0.25 -0.34 -0.16 11 8 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.03 -0.01 -0.02 12 8 0.02 0.00 0.02 0.00 0.00 0.00 -0.03 0.01 -0.02 13 6 0.00 0.00 0.00 0.00 0.21 0.00 0.01 0.00 0.00 14 1 0.00 -0.07 0.00 0.00 -0.31 0.00 0.02 0.00 0.02 15 1 0.00 0.04 0.00 0.00 -0.84 0.00 0.00 0.00 0.03 16 6 -0.01 0.00 0.01 0.00 -0.06 -0.01 -0.01 0.00 -0.01 17 1 0.00 0.00 -0.02 -0.08 -0.11 -0.15 0.03 0.02 0.02 18 6 0.00 0.00 0.00 0.05 -0.01 0.04 0.01 0.00 0.00 19 1 0.01 -0.01 -0.01 -0.04 0.15 -0.03 -0.01 0.01 0.00 20 6 0.01 0.00 -0.01 0.00 -0.06 0.01 -0.01 0.00 -0.01 21 1 0.00 0.00 0.02 0.08 -0.11 0.15 0.03 -0.02 0.02 22 6 0.00 0.00 0.00 -0.05 -0.01 -0.04 0.01 0.00 0.00 23 1 -0.01 -0.01 0.01 0.04 0.15 0.03 -0.01 -0.01 0.00 43 44 45 A A A Frequencies -- 1326.2877 1384.7176 1389.9685 Red. masses -- 1.5942 3.1943 1.5408 Frc consts -- 1.6523 3.6087 1.7540 IR Inten -- 0.4617 18.3934 2.3961 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.11 -0.01 0.07 -0.07 0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 -0.05 -0.04 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 -0.05 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 6 6 0.00 0.00 0.00 0.04 0.11 -0.01 -0.07 -0.07 -0.06 7 1 0.02 0.00 -0.01 -0.19 0.17 -0.08 -0.19 0.49 -0.15 8 1 0.01 0.01 0.00 0.00 0.02 0.01 0.16 0.37 0.12 9 1 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.16 0.37 -0.12 10 1 -0.02 0.00 0.01 -0.18 -0.17 -0.08 0.19 0.49 0.15 11 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.04 0.00 12 8 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.04 0.00 13 6 0.00 -0.06 0.00 -0.06 0.00 -0.11 0.00 0.00 0.00 14 1 0.00 -0.04 0.00 0.06 0.00 -0.01 0.00 0.01 0.00 15 1 0.00 0.04 0.00 -0.07 0.00 -0.11 0.00 -0.01 0.00 16 6 0.07 0.08 0.09 0.12 -0.03 0.18 0.00 0.00 -0.01 17 1 -0.33 -0.09 -0.34 -0.20 -0.25 -0.45 0.01 0.01 0.01 18 6 0.00 -0.07 -0.01 -0.09 0.13 -0.07 0.01 0.00 0.00 19 1 -0.27 0.36 -0.18 0.06 -0.13 0.03 -0.01 0.01 0.00 20 6 -0.07 0.08 -0.09 0.12 0.03 0.18 0.00 0.00 0.00 21 1 0.33 -0.09 0.34 -0.20 0.25 -0.44 -0.01 0.01 -0.01 22 6 0.00 -0.07 0.01 -0.09 -0.13 -0.07 0.00 0.00 0.00 23 1 0.27 0.36 0.18 0.05 0.13 0.03 0.01 0.01 0.00 46 47 48 A A A Frequencies -- 1402.3949 1464.4440 1492.8864 Red. masses -- 2.2056 3.3558 1.6617 Frc consts -- 2.5557 4.2402 2.1820 IR Inten -- 0.0062 7.4831 14.7771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 -0.08 -0.06 0.26 -0.01 -0.01 0.09 -0.01 2 6 0.09 0.00 0.06 0.02 0.01 0.00 0.00 0.01 0.00 3 6 -0.12 -0.07 -0.09 -0.01 -0.03 0.00 0.00 -0.01 0.00 4 6 0.12 -0.07 0.09 -0.01 0.03 0.00 0.00 0.01 0.00 5 6 -0.09 0.00 -0.06 0.02 -0.01 0.00 0.00 -0.01 0.00 6 6 0.08 0.05 0.08 -0.06 -0.26 -0.01 -0.01 -0.09 -0.01 7 1 0.06 -0.34 0.10 0.27 -0.22 0.14 0.07 -0.07 0.06 8 1 0.17 0.51 0.14 0.00 -0.02 0.00 0.01 0.00 0.01 9 1 -0.17 0.51 -0.14 0.00 0.02 0.00 0.01 0.00 0.01 10 1 -0.06 -0.34 -0.10 0.27 0.22 0.14 0.07 0.07 0.06 11 8 -0.01 0.00 0.00 0.01 -0.04 0.00 0.00 -0.02 0.00 12 8 0.01 0.00 0.00 0.01 0.04 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 -0.03 0.00 -0.04 -0.02 0.00 -0.06 14 1 0.00 -0.02 0.00 -0.01 0.00 -0.04 0.49 0.00 0.36 15 1 0.00 0.00 0.00 -0.01 0.00 -0.11 -0.23 0.00 0.58 16 6 0.00 0.00 0.01 0.11 0.03 0.09 -0.01 -0.03 -0.02 17 1 0.00 -0.01 -0.01 -0.29 -0.13 -0.27 0.12 0.02 0.11 18 6 -0.01 0.00 0.00 -0.04 -0.10 -0.03 -0.01 0.13 -0.01 19 1 0.01 -0.02 0.00 -0.19 0.13 -0.15 0.14 -0.12 0.12 20 6 0.00 0.00 -0.01 0.11 -0.03 0.09 -0.01 0.03 -0.02 21 1 0.00 -0.01 0.01 -0.29 0.13 -0.27 0.12 -0.02 0.11 22 6 0.01 0.00 0.00 -0.04 0.10 -0.03 -0.01 -0.13 -0.01 23 1 -0.01 -0.02 0.00 -0.19 -0.13 -0.15 0.14 0.12 0.12 49 50 51 A A A Frequencies -- 1508.1716 1510.3425 1672.2686 Red. masses -- 1.6811 3.1763 7.8819 Frc consts -- 2.2530 4.2690 12.9865 IR Inten -- 2.7577 15.2416 28.5656 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.01 -0.02 0.00 0.00 0.00 0.03 0.00 2 6 -0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.10 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.04 0.52 0.04 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 -0.52 0.04 5 6 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.10 0.00 6 6 0.01 0.08 0.01 0.02 0.00 0.00 0.00 -0.03 0.00 7 1 -0.05 0.05 -0.05 0.02 -0.02 -0.01 0.03 -0.01 0.02 8 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.34 -0.11 -0.26 9 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.34 0.11 -0.26 10 1 -0.05 -0.05 -0.05 -0.02 -0.02 0.01 0.03 0.01 0.02 11 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.12 -0.02 12 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.13 -0.02 13 6 -0.02 0.00 -0.08 0.00 -0.04 0.00 0.00 0.00 0.00 14 1 0.48 0.00 0.32 0.00 0.08 0.00 -0.01 0.00 0.00 15 1 -0.25 0.00 0.60 0.00 0.33 0.00 0.01 0.00 -0.03 16 6 0.01 0.05 0.01 -0.14 0.04 -0.12 0.01 0.00 0.00 17 1 -0.13 0.00 -0.12 0.11 0.18 0.14 -0.01 0.00 0.01 18 6 0.02 -0.13 0.01 0.18 -0.09 0.14 0.00 0.01 0.00 19 1 -0.15 0.14 -0.11 -0.14 0.50 -0.10 0.01 0.00 0.00 20 6 0.01 -0.05 0.01 0.14 0.04 0.12 0.01 0.00 0.00 21 1 -0.13 0.00 -0.12 -0.12 0.18 -0.15 -0.01 0.00 0.01 22 6 0.02 0.13 0.01 -0.18 -0.09 -0.14 0.00 -0.01 0.00 23 1 -0.15 -0.14 -0.11 0.14 0.50 0.10 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 1740.9101 1741.1723 3021.4249 Red. masses -- 10.6918 9.9754 1.0729 Frc consts -- 19.0922 17.8181 5.7709 IR Inten -- 356.0050 103.4401 12.5908 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.02 -0.09 0.01 0.00 0.00 0.00 2 6 -0.03 0.34 0.02 -0.06 0.63 0.04 0.00 0.00 0.00 3 6 0.00 0.01 0.00 -0.01 -0.18 -0.02 0.00 0.00 0.00 4 6 0.00 -0.10 0.01 -0.01 0.15 -0.01 0.00 0.00 0.00 5 6 0.06 0.66 -0.04 -0.03 -0.31 0.02 0.00 0.00 0.00 6 6 -0.01 -0.08 -0.01 0.02 0.05 0.00 0.00 0.00 0.00 7 1 -0.06 0.11 -0.05 -0.13 0.22 -0.08 0.00 0.00 0.00 8 1 0.04 0.10 0.03 0.18 0.24 0.16 0.00 0.00 0.00 9 1 -0.14 0.23 -0.12 0.12 -0.13 0.11 0.00 0.00 0.00 10 1 0.13 0.23 0.09 -0.07 -0.11 -0.04 0.00 0.00 0.00 11 8 0.02 -0.22 -0.02 0.04 -0.39 -0.03 0.00 0.00 0.00 12 8 -0.04 -0.42 0.03 0.02 0.18 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.07 14 1 0.00 0.02 0.00 -0.01 0.01 -0.01 -0.60 0.00 0.78 15 1 0.00 -0.01 0.01 0.01 0.00 -0.02 0.13 0.00 0.02 16 6 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 -0.03 -0.01 0.01 -0.05 0.00 0.03 -0.01 0.01 -0.01 18 6 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 6 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 21 1 0.05 -0.01 -0.02 -0.02 -0.01 0.02 -0.01 -0.01 -0.01 22 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3165.4466 3192.1004 3210.5771 Red. masses -- 1.0890 1.0868 1.0984 Frc consts -- 6.4288 6.5245 6.6708 IR Inten -- 3.9992 3.0119 12.1551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.04 0.03 -0.03 -0.04 0.04 -0.03 4 6 0.00 0.00 0.00 0.04 0.03 0.03 -0.04 -0.04 -0.03 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 -0.01 0.00 0.00 0.00 0.02 0.03 0.04 8 1 0.00 0.00 0.00 0.48 -0.37 0.35 0.48 -0.38 0.35 9 1 0.00 0.00 0.00 -0.48 -0.37 -0.35 0.48 0.38 0.35 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.03 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.08 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.94 0.00 0.32 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3214.0587 3216.1699 3226.3294 Red. masses -- 1.0880 1.0869 1.0925 Frc consts -- 6.6221 6.6237 6.7000 IR Inten -- 3.3325 1.1971 4.2676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.05 0.00 0.00 0.00 -0.02 -0.03 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 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 0.03 -0.03 0.04 0.00 0.00 0.00 -0.02 0.03 -0.04 7 1 0.32 0.35 0.53 -0.02 -0.02 -0.03 0.28 0.32 0.47 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.03 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.03 10 1 -0.31 0.35 -0.52 0.02 -0.02 0.03 0.29 -0.32 0.48 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 17 1 0.00 -0.02 0.00 0.05 -0.27 0.06 0.04 -0.20 0.05 18 6 0.00 0.00 0.00 -0.03 -0.03 -0.03 -0.01 -0.01 -0.01 19 1 0.02 0.02 0.02 0.38 0.37 0.37 0.11 0.11 0.11 20 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 21 1 0.00 -0.02 0.00 -0.05 -0.27 -0.06 0.04 0.19 0.04 22 6 0.00 0.00 0.00 0.03 -0.03 0.03 -0.01 0.01 -0.01 23 1 -0.02 0.02 -0.01 -0.38 0.37 -0.37 0.12 -0.12 0.11 61 62 63 A A A Frequencies -- 3228.0489 3236.9687 3243.7625 Red. masses -- 1.0922 1.0952 1.1035 Frc consts -- 6.7053 6.7612 6.8412 IR Inten -- 3.8860 5.7676 5.8273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.13 0.14 0.21 0.00 0.00 0.01 0.00 0.00 0.00 8 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.13 -0.14 0.21 0.00 0.01 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 15 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 0.02 16 6 0.01 -0.04 0.01 0.01 -0.05 0.01 -0.01 0.04 -0.01 17 1 -0.08 0.45 -0.11 -0.11 0.62 -0.15 0.09 -0.46 0.11 18 6 0.02 0.03 0.02 -0.02 -0.01 -0.02 0.03 0.03 0.03 19 1 -0.26 -0.26 -0.25 0.17 0.17 0.17 -0.29 -0.29 -0.29 20 6 0.01 0.04 0.01 -0.01 -0.05 -0.01 -0.01 -0.04 -0.01 21 1 -0.08 -0.44 -0.10 0.11 0.62 0.15 0.09 0.47 0.11 22 6 0.02 -0.03 0.02 0.02 -0.01 0.02 0.03 -0.03 0.03 23 1 -0.26 0.26 -0.26 -0.16 0.16 -0.16 -0.30 0.30 -0.29 ------------------- - 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 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1605.739692035.195283050.89571 X 0.99985 -0.00006 0.01724 Y 0.00006 1.00000 0.00000 Z -0.01724 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05394 0.04256 0.02839 Rotational constants (GHZ): 1.12393 0.88677 0.59154 1 imaginary frequencies ignored. Zero-point vibrational energy 475729.6 (Joules/Mol) 113.70210 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.38 140.80 174.59 226.34 257.86 (Kelvin) 367.85 400.15 599.53 641.25 644.91 683.52 684.50 810.25 848.06 902.93 1095.07 1111.49 1122.92 1144.38 1159.09 1165.25 1216.56 1228.05 1292.37 1319.41 1341.33 1392.72 1415.45 1415.78 1441.04 1475.11 1481.64 1550.90 1580.57 1589.34 1624.21 1635.88 1675.80 1783.17 1875.49 1896.28 1908.23 1992.30 1999.85 2017.73 2107.01 2147.93 2169.92 2173.04 2406.02 2504.78 2505.16 4347.15 4554.37 4592.71 4619.30 4624.31 4627.35 4641.96 4644.44 4657.27 4667.04 Zero-point correction= 0.181196 (Hartree/Particle) Thermal correction to Energy= 0.191427 Thermal correction to Enthalpy= 0.192371 Thermal correction to Gibbs Free Energy= 0.145229 Sum of electronic and zero-point Energies= -575.345339 Sum of electronic and thermal Energies= -575.335108 Sum of electronic and thermal Enthalpies= -575.334163 Sum of electronic and thermal Free Energies= -575.381306 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.122 40.774 99.220 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.679 Vibrational 118.345 34.813 27.172 Vibration 1 0.600 1.963 3.903 Vibration 2 0.603 1.951 3.496 Vibration 3 0.609 1.931 3.079 Vibration 4 0.621 1.894 2.582 Vibration 5 0.629 1.868 2.337 Vibration 6 0.666 1.753 1.691 Vibration 7 0.679 1.714 1.545 Vibration 8 0.780 1.434 0.903 Vibration 9 0.805 1.370 0.809 Vibration 10 0.807 1.365 0.801 Vibration 11 0.832 1.305 0.723 Vibration 12 0.832 1.304 0.722 Vibration 13 0.919 1.111 0.518 Vibration 14 0.947 1.054 0.468 Q Log10(Q) Ln(Q) Total Bot 0.158359D-66 -66.800358 -153.813510 Total V=0 0.349753D+17 16.543761 38.093418 Vib (Bot) 0.155205D-80 -80.809093 -186.069813 Vib (Bot) 1 0.259071D+01 0.413419 0.951933 Vib (Bot) 2 0.209799D+01 0.321803 0.740978 Vib (Bot) 3 0.168354D+01 0.226225 0.520902 Vib (Bot) 4 0.128616D+01 0.109294 0.251658 Vib (Bot) 5 0.112100D+01 0.049606 0.114223 Vib (Bot) 6 0.761298D+00 -0.118445 -0.272730 Vib (Bot) 7 0.691985D+00 -0.159904 -0.368191 Vib (Bot) 8 0.422450D+00 -0.374225 -0.861685 Vib (Bot) 9 0.386107D+00 -0.413292 -0.951640 Vib (Bot) 10 0.383131D+00 -0.416652 -0.959377 Vib (Bot) 11 0.353531D+00 -0.451572 -1.039783 Vib (Bot) 12 0.352819D+00 -0.452449 -1.041801 Vib (Bot) 13 0.275138D+00 -0.560450 -1.290484 Vib (Bot) 14 0.256076D+00 -0.591631 -1.362280 Vib (V=0) 0.342789D+03 2.535027 5.837115 Vib (V=0) 1 0.313852D+01 0.496725 1.143752 Vib (V=0) 2 0.265674D+01 0.424350 0.977102 Vib (V=0) 3 0.225622D+01 0.353382 0.813693 Vib (V=0) 4 0.187993D+01 0.274141 0.631233 Vib (V=0) 5 0.172745D+01 0.237407 0.546649 Vib (V=0) 6 0.141081D+01 0.149469 0.344164 Vib (V=0) 7 0.135372D+01 0.131530 0.302858 Vib (V=0) 8 0.115457D+01 0.062421 0.143729 Vib (V=0) 9 0.113173D+01 0.053742 0.123745 Vib (V=0) 10 0.112991D+01 0.053045 0.122140 Vib (V=0) 11 0.111236D+01 0.046245 0.106484 Vib (V=0) 12 0.111195D+01 0.046085 0.106114 Vib (V=0) 13 0.107070D+01 0.029669 0.068314 Vib (V=0) 14 0.106176D+01 0.026027 0.059929 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.113032D+07 6.053201 13.938010 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017759 -0.000002232 -0.000011648 2 6 0.000000362 0.000000981 -0.000004160 3 6 0.000001272 0.000000497 -0.000000145 4 6 0.000000261 -0.000003004 -0.000000516 5 6 -0.000006089 0.000010915 0.000001374 6 6 0.000010070 -0.000003863 0.000003952 7 1 0.000002338 0.000004036 -0.000001562 8 1 0.000000179 -0.000000178 -0.000000120 9 1 0.000000534 0.000000031 -0.000000628 10 1 -0.000006639 -0.000000417 0.000001079 11 8 0.000005313 -0.000002095 0.000000681 12 8 -0.000000884 -0.000003289 0.000001806 13 6 -0.000005853 0.000001610 -0.000004552 14 1 0.000001253 0.000000467 -0.000000370 15 1 -0.000003068 0.000000508 0.000000683 16 6 -0.000036287 -0.000004100 0.000008316 17 1 -0.000001245 0.000004947 -0.000002964 18 6 0.000011257 0.000067728 0.000019651 19 1 0.000001410 0.000000510 -0.000000433 20 6 -0.000010221 -0.000012040 -0.000008540 21 1 0.000002160 0.000000236 -0.000001709 22 6 0.000014804 -0.000061212 0.000000743 23 1 0.000001314 -0.000000036 -0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067728 RMS 0.000013079 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058729 RMS 0.000006493 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 --- -0.02477 0.00309 0.00426 0.00559 0.00846 Eigenvalues --- 0.01199 0.01275 0.01421 0.01521 0.01723 Eigenvalues --- 0.01945 0.02129 0.02200 0.02641 0.02789 Eigenvalues --- 0.02946 0.03347 0.03601 0.03699 0.04164 Eigenvalues --- 0.04238 0.04670 0.04955 0.05045 0.05361 Eigenvalues --- 0.06541 0.06646 0.07104 0.08123 0.08668 Eigenvalues --- 0.10250 0.10423 0.10980 0.11822 0.14487 Eigenvalues --- 0.15472 0.15728 0.17591 0.20472 0.21770 Eigenvalues --- 0.22861 0.24839 0.26072 0.28555 0.30507 Eigenvalues --- 0.30610 0.31474 0.32593 0.33679 0.35538 Eigenvalues --- 0.36169 0.36237 0.36552 0.36620 0.36631 Eigenvalues --- 0.36807 0.36838 0.36970 0.39306 0.43802 Eigenvalues --- 0.55825 0.80946 0.81117 Eigenvectors required to have negative eigenvalues: R4 R14 D10 D8 D69 1 -0.57813 -0.57770 0.14340 -0.14327 0.14237 D60 D4 D41 R2 D54 1 -0.14237 -0.11134 0.11109 0.10947 -0.10498 Angle between quadratic step and forces= 73.52 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038459 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80140 0.00000 0.00000 -0.00015 -0.00015 2.80125 R2 2.66695 0.00000 0.00000 0.00006 0.00006 2.66701 R3 2.04819 0.00000 0.00000 -0.00001 -0.00001 2.04818 R4 4.20524 0.00003 0.00000 0.00172 0.00172 4.20696 R5 2.81734 0.00000 0.00000 0.00004 0.00004 2.81739 R6 2.32032 0.00000 0.00000 0.00003 0.00003 2.32035 R7 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R8 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R9 2.81742 0.00000 0.00000 -0.00004 -0.00004 2.81739 R10 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R11 2.80110 0.00000 0.00000 0.00015 0.00015 2.80125 R12 2.32038 0.00000 0.00000 -0.00003 -0.00003 2.32035 R13 2.04816 0.00000 0.00000 0.00002 0.00002 2.04818 R14 4.20910 0.00000 0.00000 -0.00214 -0.00214 4.20696 R15 2.08356 0.00000 0.00000 0.00000 0.00000 2.08355 R16 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R17 2.85160 -0.00001 0.00000 -0.00007 -0.00007 2.85153 R18 2.85148 -0.00001 0.00000 0.00006 0.00006 2.85154 R19 2.04957 -0.00001 0.00000 -0.00002 -0.00002 2.04955 R20 2.65691 -0.00002 0.00000 -0.00007 -0.00007 2.65684 R21 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R22 2.64440 -0.00006 0.00000 -0.00019 -0.00019 2.64421 R23 2.04954 0.00000 0.00000 0.00001 0.00001 2.04955 R24 2.65674 -0.00001 0.00000 0.00010 0.00010 2.65684 R25 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 2.10440 0.00000 0.00000 0.00007 0.00007 2.10447 A2 1.98015 0.00000 0.00000 0.00013 0.00013 1.98028 A3 1.72668 0.00001 0.00000 0.00019 0.00019 1.72687 A4 2.09601 0.00000 0.00000 0.00001 0.00001 2.09602 A5 1.77463 -0.00001 0.00000 -0.00045 -0.00045 1.77418 A6 1.62992 0.00000 0.00000 -0.00013 -0.00013 1.62979 A7 2.04592 0.00000 0.00000 -0.00002 -0.00002 2.04589 A8 2.13936 0.00001 0.00000 0.00009 0.00009 2.13945 A9 2.09778 0.00000 0.00000 -0.00007 -0.00007 2.09771 A10 2.12747 0.00000 0.00000 0.00005 0.00005 2.12751 A11 2.01725 0.00000 0.00000 -0.00002 -0.00002 2.01722 A12 2.13802 0.00000 0.00000 -0.00002 -0.00002 2.13800 A13 2.12753 0.00000 0.00000 -0.00002 -0.00002 2.12751 A14 2.13799 0.00000 0.00000 0.00001 0.00001 2.13800 A15 2.01721 0.00000 0.00000 0.00001 0.00001 2.01722 A16 2.04590 0.00000 0.00000 -0.00001 -0.00001 2.04589 A17 2.09765 0.00000 0.00000 0.00006 0.00006 2.09771 A18 2.13950 0.00000 0.00000 -0.00005 -0.00005 2.13945 A19 2.10453 0.00000 0.00000 -0.00006 -0.00006 2.10447 A20 2.09614 0.00000 0.00000 -0.00012 -0.00012 2.09602 A21 1.77374 0.00000 0.00000 0.00044 0.00044 1.77418 A22 1.98040 0.00000 0.00000 -0.00012 -0.00012 1.98028 A23 1.72686 0.00000 0.00000 0.00001 0.00001 1.72687 A24 1.62963 -0.00001 0.00000 0.00016 0.00016 1.62979 A25 1.87693 0.00000 0.00000 0.00000 0.00000 1.87692 A26 1.88543 0.00000 0.00000 0.00006 0.00006 1.88550 A27 1.88552 0.00000 0.00000 -0.00003 -0.00003 1.88550 A28 2.03131 0.00000 0.00000 0.00000 0.00000 2.03130 A29 2.03130 0.00000 0.00000 0.00000 0.00000 2.03130 A30 1.74410 -0.00001 0.00000 -0.00003 -0.00003 1.74407 A31 1.59661 0.00000 0.00000 -0.00043 -0.00043 1.59618 A32 1.78843 0.00000 0.00000 0.00010 0.00010 1.78852 A33 1.70847 0.00000 0.00000 -0.00025 -0.00025 1.70822 A34 2.15848 0.00000 0.00000 0.00009 0.00009 2.15857 A35 1.85759 -0.00001 0.00000 0.00003 0.00003 1.85762 A36 2.17506 0.00000 0.00000 0.00011 0.00011 2.17517 A37 2.18449 0.00000 0.00000 -0.00002 -0.00002 2.18447 A38 1.90084 0.00001 0.00000 0.00004 0.00004 1.90088 A39 2.18947 0.00000 0.00000 0.00000 0.00000 2.18946 A40 1.59569 0.00001 0.00000 0.00050 0.00050 1.59618 A41 1.78862 -0.00001 0.00000 -0.00010 -0.00010 1.78852 A42 1.70792 0.00000 0.00000 0.00030 0.00030 1.70823 A43 2.15864 0.00000 0.00000 -0.00007 -0.00007 2.15857 A44 1.85772 0.00000 0.00000 -0.00010 -0.00010 1.85762 A45 2.17529 0.00000 0.00000 -0.00012 -0.00012 2.17517 A46 1.90087 0.00001 0.00000 0.00001 0.00001 1.90088 A47 2.18945 0.00000 0.00000 0.00001 0.00001 2.18946 A48 2.18451 0.00000 0.00000 -0.00004 -0.00004 2.18447 D1 0.10874 0.00000 0.00000 -0.00028 -0.00028 0.10846 D2 -3.01593 0.00000 0.00000 -0.00013 -0.00013 -3.01606 D3 2.77935 0.00000 0.00000 0.00015 0.00015 2.77950 D4 -0.34533 0.00000 0.00000 0.00030 0.00030 -0.34502 D5 -1.79925 0.00001 0.00000 0.00011 0.00011 -1.79914 D6 1.35926 0.00001 0.00000 0.00027 0.00027 1.35952 D7 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D8 2.64054 0.00000 0.00000 -0.00038 -0.00038 2.64015 D9 -1.88205 -0.00001 0.00000 0.00004 0.00004 -1.88200 D10 -2.64000 0.00000 0.00000 -0.00015 -0.00015 -2.64015 D11 0.00087 0.00000 0.00000 -0.00088 -0.00088 0.00000 D12 1.76148 0.00000 0.00000 -0.00045 -0.00045 1.76103 D13 1.88171 0.00000 0.00000 0.00029 0.00029 1.88200 D14 -1.76060 0.00001 0.00000 -0.00043 -0.00043 -1.76103 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.49861 0.00000 0.00000 -0.00001 -0.00001 1.49860 D17 -0.68324 0.00000 0.00000 0.00000 0.00000 -0.68324 D18 -2.92033 -0.00001 0.00000 -0.00006 -0.00006 -2.92039 D19 -0.66446 0.00000 0.00000 -0.00001 -0.00001 -0.66447 D20 -2.84631 0.00000 0.00000 0.00000 0.00000 -2.84631 D21 1.19978 -0.00001 0.00000 -0.00006 -0.00006 1.19972 D22 -2.78813 0.00000 0.00000 0.00011 0.00011 -2.78802 D23 1.31321 0.00000 0.00000 0.00012 0.00012 1.31333 D24 -0.92388 0.00000 0.00000 0.00006 0.00006 -0.92382 D25 -0.11004 0.00000 0.00000 0.00005 0.00005 -0.10999 D26 3.06295 0.00000 0.00000 0.00012 0.00012 3.06307 D27 3.01505 0.00000 0.00000 -0.00009 -0.00009 3.01496 D28 -0.09514 0.00000 0.00000 -0.00003 -0.00003 -0.09516 D29 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D30 -3.10801 0.00000 0.00000 0.00007 0.00007 -3.10794 D31 3.10790 0.00000 0.00000 0.00003 0.00003 3.10793 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.11004 0.00000 0.00000 -0.00005 -0.00005 0.10999 D34 -3.01479 0.00000 0.00000 -0.00016 -0.00016 -3.01496 D35 -3.06305 0.00000 0.00000 -0.00002 -0.00002 -3.06307 D36 0.09529 0.00000 0.00000 -0.00013 -0.00013 0.09516 D37 -0.10828 0.00000 0.00000 -0.00017 -0.00017 -0.10846 D38 -2.78000 0.00000 0.00000 0.00051 0.00051 -2.77949 D39 1.79879 0.00001 0.00000 0.00035 0.00035 1.79914 D40 3.01612 0.00000 0.00000 -0.00006 -0.00006 3.01606 D41 0.34440 0.00000 0.00000 0.00062 0.00062 0.34502 D42 -1.35999 0.00001 0.00000 0.00046 0.00046 -1.35952 D43 0.66447 0.00000 0.00000 0.00000 0.00000 0.66447 D44 2.84626 0.00000 0.00000 0.00005 0.00005 2.84631 D45 -1.19973 0.00000 0.00000 0.00001 0.00001 -1.19972 D46 -1.49851 0.00000 0.00000 -0.00008 -0.00008 -1.49860 D47 0.68327 0.00000 0.00000 -0.00003 -0.00003 0.68324 D48 2.92047 0.00000 0.00000 -0.00008 -0.00008 2.92039 D49 2.78801 0.00000 0.00000 0.00000 0.00000 2.78802 D50 -1.31338 0.00000 0.00000 0.00005 0.00005 -1.31333 D51 0.92382 0.00000 0.00000 0.00001 0.00001 0.92382 D52 -3.09484 0.00000 0.00000 -0.00042 -0.00042 -3.09526 D53 -1.24365 0.00000 0.00000 -0.00058 -0.00058 -1.24423 D54 1.46623 0.00000 0.00000 -0.00003 -0.00003 1.46619 D55 -0.98276 0.00000 0.00000 -0.00038 -0.00038 -0.98313 D56 0.86843 0.00000 0.00000 -0.00053 -0.00053 0.86789 D57 -2.70488 0.00000 0.00000 0.00001 0.00001 -2.70487 D58 1.21968 0.00000 0.00000 -0.00040 -0.00040 1.21928 D59 3.07086 0.00000 0.00000 -0.00056 -0.00056 3.07031 D60 -0.50245 0.00000 0.00000 -0.00001 -0.00001 -0.50246 D61 3.09564 0.00000 0.00000 -0.00039 -0.00039 3.09525 D62 1.24482 0.00000 0.00000 -0.00060 -0.00060 1.24423 D63 -1.46627 0.00000 0.00000 0.00007 0.00007 -1.46619 D64 0.98350 0.00000 0.00000 -0.00036 -0.00036 0.98313 D65 -0.86732 0.00000 0.00000 -0.00058 -0.00058 -0.86790 D66 2.70477 0.00000 0.00000 0.00010 0.00010 2.70487 D67 -1.21894 0.00000 0.00000 -0.00034 -0.00034 -1.21928 D68 -3.06976 0.00000 0.00000 -0.00055 -0.00055 -3.07031 D69 0.50233 0.00000 0.00000 0.00012 0.00012 0.50246 D70 1.70367 0.00000 0.00000 0.00047 0.00047 1.70414 D71 -1.30513 0.00000 0.00000 0.00039 0.00039 -1.30474 D72 -2.94064 0.00000 0.00000 -0.00005 -0.00005 -2.94069 D73 0.33374 0.00000 0.00000 -0.00013 -0.00013 0.33362 D74 -0.23598 0.00000 0.00000 0.00049 0.00049 -0.23549 D75 3.03840 0.00000 0.00000 0.00042 0.00042 3.03882 D76 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D77 3.00830 0.00000 0.00000 0.00010 0.00010 3.00840 D78 -3.00857 0.00000 0.00000 0.00017 0.00017 -3.00840 D79 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D80 1.30437 0.00001 0.00000 0.00037 0.00037 1.30474 D81 -1.70464 0.00001 0.00000 0.00050 0.00050 -1.70414 D82 -0.33339 0.00000 0.00000 -0.00023 -0.00023 -0.33362 D83 2.94079 0.00000 0.00000 -0.00010 -0.00010 2.94069 D84 -3.03926 0.00000 0.00000 0.00044 0.00044 -3.03882 D85 0.23492 0.00000 0.00000 0.00057 0.00057 0.23549 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001334 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-4.709311D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4824 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4113 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0839 -DE/DX = 0.0 ! ! R4 R(1,16) 2.2253 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4909 -DE/DX = 0.0 ! ! R6 R(2,11) 1.2279 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3439 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0872 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4909 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0872 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4823 -DE/DX = 0.0 ! ! R12 R(5,12) 1.2279 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0838 -DE/DX = 0.0 ! ! R14 R(6,20) 2.2274 -DE/DX = 0.0 ! ! R15 R(13,14) 1.1026 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0896 -DE/DX = 0.0 ! ! R17 R(13,16) 1.509 -DE/DX = 0.0 ! ! R18 R(13,20) 1.5089 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0846 -DE/DX = 0.0 ! ! R20 R(16,18) 1.406 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0849 -DE/DX = 0.0 ! ! R22 R(18,22) 1.3994 -DE/DX = -0.0001 ! ! R23 R(20,21) 1.0846 -DE/DX = 0.0 ! ! R24 R(20,22) 1.4059 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5733 -DE/DX = 0.0 ! ! A2 A(2,1,7) 113.4544 -DE/DX = 0.0 ! ! A3 A(2,1,16) 98.9317 -DE/DX = 0.0 ! ! A4 A(6,1,7) 120.0926 -DE/DX = 0.0 ! ! A5 A(6,1,16) 101.6788 -DE/DX = 0.0 ! ! A6 A(7,1,16) 93.3876 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.2223 -DE/DX = 0.0 ! ! A8 A(1,2,11) 122.5766 -DE/DX = 0.0 ! ! A9 A(3,2,11) 120.194 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.8949 -DE/DX = 0.0 ! ! A11 A(2,3,8) 115.5797 -DE/DX = 0.0 ! ! A12 A(4,3,8) 122.4998 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.8984 -DE/DX = 0.0 ! ! A14 A(3,4,9) 122.4979 -DE/DX = 0.0 ! ! A15 A(5,4,9) 115.5778 -DE/DX = 0.0 ! ! A16 A(4,5,6) 117.2216 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.1865 -DE/DX = 0.0 ! ! A18 A(6,5,12) 122.5845 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.5807 -DE/DX = 0.0 ! ! A20 A(1,6,10) 120.1 -DE/DX = 0.0 ! ! A21 A(1,6,20) 101.6279 -DE/DX = 0.0 ! ! A22 A(5,6,10) 113.4683 -DE/DX = 0.0 ! ! A23 A(5,6,20) 98.9417 -DE/DX = 0.0 ! ! A24 A(10,6,20) 93.3707 -DE/DX = 0.0 ! ! A25 A(14,13,15) 107.54 -DE/DX = 0.0 ! ! A26 A(14,13,16) 108.0273 -DE/DX = 0.0 ! ! A27 A(14,13,20) 108.0325 -DE/DX = 0.0 ! ! A28 A(15,13,16) 116.3854 -DE/DX = 0.0 ! ! A29 A(15,13,20) 116.385 -DE/DX = 0.0 ! ! A30 A(16,13,20) 99.9297 -DE/DX = 0.0 ! ! A31 A(1,16,13) 91.4789 -DE/DX = 0.0 ! ! A32 A(1,16,17) 102.4693 -DE/DX = 0.0 ! ! A33 A(1,16,18) 97.8883 -DE/DX = 0.0 ! ! A34 A(13,16,17) 123.6719 -DE/DX = 0.0 ! ! A35 A(13,16,18) 106.4321 -DE/DX = 0.0 ! ! A36 A(17,16,18) 124.6218 -DE/DX = 0.0 ! ! A37 A(16,18,19) 125.1622 -DE/DX = 0.0 ! ! A38 A(16,18,22) 108.9103 -DE/DX = 0.0 ! ! A39 A(19,18,22) 125.4472 -DE/DX = 0.0 ! ! A40 A(6,20,13) 91.4262 -DE/DX = 0.0 ! ! A41 A(6,20,21) 102.4805 -DE/DX = 0.0 ! ! A42 A(6,20,22) 97.8568 -DE/DX = 0.0 ! ! A43 A(13,20,21) 123.6812 -DE/DX = 0.0 ! ! A44 A(13,20,22) 106.4396 -DE/DX = 0.0 ! ! A45 A(21,20,22) 124.6351 -DE/DX = 0.0 ! ! A46 A(18,22,20) 108.912 -DE/DX = 0.0 ! ! A47 A(18,22,23) 125.4462 -DE/DX = 0.0 ! ! A48 A(20,22,23) 125.163 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 6.2302 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -172.8003 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 159.2449 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) -19.7857 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -103.0897 -DE/DX = 0.0 ! ! D6 D(16,1,2,11) 77.8798 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0193 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 151.2916 -DE/DX = 0.0 ! ! D9 D(2,1,6,20) -107.8332 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -151.2608 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 0.0501 -DE/DX = 0.0 ! ! D12 D(7,1,6,20) 100.9253 -DE/DX = 0.0 ! ! D13 D(16,1,6,5) 107.8142 -DE/DX = 0.0 ! ! D14 D(16,1,6,10) -100.8749 -DE/DX = 0.0 ! ! D15 D(16,1,6,20) 0.0002 -DE/DX = 0.0 ! ! D16 D(2,1,16,13) 85.8641 -DE/DX = 0.0 ! ! D17 D(2,1,16,17) -39.1465 -DE/DX = 0.0 ! ! D18 D(2,1,16,18) -167.3226 -DE/DX = 0.0 ! ! D19 D(6,1,16,13) -38.071 -DE/DX = 0.0 ! ! D20 D(6,1,16,17) -163.0817 -DE/DX = 0.0 ! ! D21 D(6,1,16,18) 68.7423 -DE/DX = 0.0 ! ! D22 D(7,1,16,13) -159.748 -DE/DX = 0.0 ! ! D23 D(7,1,16,17) 75.2414 -DE/DX = 0.0 ! ! D24 D(7,1,16,18) -52.9347 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -6.305 -DE/DX = 0.0 ! ! D26 D(1,2,3,8) 175.4942 -DE/DX = 0.0 ! ! D27 D(11,2,3,4) 172.7498 -DE/DX = 0.0 ! ! D28 D(11,2,3,8) -5.451 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.0061 -DE/DX = 0.0 ! ! D30 D(2,3,4,9) -178.0756 -DE/DX = 0.0 ! ! D31 D(8,3,4,5) 178.0697 -DE/DX = 0.0 ! ! D32 D(8,3,4,9) 0.0001 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) 6.305 -DE/DX = 0.0 ! ! D34 D(3,4,5,12) -172.735 -DE/DX = 0.0 ! ! D35 D(9,4,5,6) -175.5 -DE/DX = 0.0 ! ! D36 D(9,4,5,12) 5.46 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -6.2041 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) -159.2823 -DE/DX = 0.0 ! ! D39 D(4,5,6,20) 103.0633 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) 172.811 -DE/DX = 0.0 ! ! D41 D(12,5,6,10) 19.7329 -DE/DX = 0.0 ! ! D42 D(12,5,6,20) -77.9216 -DE/DX = 0.0 ! ! D43 D(1,6,20,13) 38.0715 -DE/DX = 0.0 ! ! D44 D(1,6,20,21) 163.0787 -DE/DX = 0.0 ! ! D45 D(1,6,20,22) -68.7392 -DE/DX = 0.0 ! ! D46 D(5,6,20,13) -85.8585 -DE/DX = 0.0 ! ! D47 D(5,6,20,21) 39.1488 -DE/DX = 0.0 ! ! D48 D(5,6,20,22) 167.3309 -DE/DX = 0.0 ! ! D49 D(10,6,20,13) 159.7414 -DE/DX = 0.0 ! ! D50 D(10,6,20,21) -75.2514 -DE/DX = 0.0 ! ! D51 D(10,6,20,22) 52.9307 -DE/DX = 0.0 ! ! D52 D(14,13,16,1) -177.3211 -DE/DX = 0.0 ! ! D53 D(14,13,16,17) -71.2559 -DE/DX = 0.0 ! ! D54 D(14,13,16,18) 84.0086 -DE/DX = 0.0 ! ! D55 D(15,13,16,1) -56.3079 -DE/DX = 0.0 ! ! D56 D(15,13,16,17) 49.7573 -DE/DX = 0.0 ! ! D57 D(15,13,16,18) -154.9783 -DE/DX = 0.0 ! ! D58 D(20,13,16,1) 69.8823 -DE/DX = 0.0 ! ! D59 D(20,13,16,17) 175.9475 -DE/DX = 0.0 ! ! D60 D(20,13,16,18) -28.788 -DE/DX = 0.0 ! ! D61 D(14,13,20,6) 177.3671 -DE/DX = 0.0 ! ! D62 D(14,13,20,21) 71.3231 -DE/DX = 0.0 ! ! D63 D(14,13,20,22) -84.011 -DE/DX = 0.0 ! ! D64 D(15,13,20,6) 56.3502 -DE/DX = 0.0 ! ! D65 D(15,13,20,21) -49.6938 -DE/DX = 0.0 ! ! D66 D(15,13,20,22) 154.9722 -DE/DX = 0.0 ! ! D67 D(16,13,20,6) -69.8403 -DE/DX = 0.0 ! ! D68 D(16,13,20,21) -175.8843 -DE/DX = 0.0 ! ! D69 D(16,13,20,22) 28.7816 -DE/DX = 0.0 ! ! D70 D(1,16,18,19) 97.6129 -DE/DX = 0.0 ! ! D71 D(1,16,18,22) -74.7786 -DE/DX = 0.0 ! ! D72 D(13,16,18,19) -168.4863 -DE/DX = 0.0 ! ! D73 D(13,16,18,22) 19.1221 -DE/DX = 0.0 ! ! D74 D(17,16,18,19) -13.5207 -DE/DX = 0.0 ! ! D75 D(17,16,18,22) 174.0877 -DE/DX = 0.0 ! ! D76 D(16,18,22,20) -0.0138 -DE/DX = 0.0 ! ! D77 D(16,18,22,23) 172.3628 -DE/DX = 0.0 ! ! D78 D(19,18,22,20) -172.3783 -DE/DX = 0.0 ! ! D79 D(19,18,22,23) -0.0017 -DE/DX = 0.0 ! ! D80 D(6,20,22,18) 74.7349 -DE/DX = 0.0 ! ! D81 D(6,20,22,23) -97.6685 -DE/DX = 0.0 ! ! D82 D(13,20,22,18) -19.1018 -DE/DX = 0.0 ! ! D83 D(13,20,22,23) 168.4948 -DE/DX = 0.0 ! ! D84 D(21,20,22,18) -174.1366 -DE/DX = 0.0 ! ! 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4,-0.00000131,0.00000004,0.00000094|||@ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 17 minutes 43.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 31 16:35:23 2016.