Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8060. 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 16-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\endo_min_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-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 -4.02477 -0.29412 0. C -2.49853 -0.29412 0. C -3.36904 2.11401 0. C -4.54251 1.13812 0.00078 H -4.39806 -0.84081 -0.9032 H -5.18021 1.32035 -0.9015 C -2.00004 0.43779 -1.24306 H -0.88032 0.43082 -1.25645 C -2.5184 1.8698 -1.24345 H -1.66264 2.59191 -1.25811 H -3.75013 3.16827 0.00003 H -2.11746 -1.34837 0. C -2.51711 1.87027 1.24265 H -1.66072 2.59168 1.2555 H -3.13107 2.06103 2.15952 C -1.99992 0.43783 1.24298 H -0.88021 0.42988 1.25689 H -2.35124 -0.10101 2.15961 O -2.45813 -0.23525 -2.42583 O -3.28902 1.99509 -2.48346 C -3.12159 0.76809 -3.19915 H -2.67226 0.73389 -4.16963 H -4.15452 0.49929 -3.27468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(2,7) 1.5262 estimate D2E/DX2 ! ! R5 R(2,12) 1.121 estimate D2E/DX2 ! ! R6 R(2,16) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,9) 1.5262 estimate D2E/DX2 ! ! R9 R(3,11) 1.121 estimate D2E/DX2 ! ! R10 R(3,13) 1.5262 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(7,8) 1.1198 estimate D2E/DX2 ! ! R13 R(7,9) 1.5229 estimate D2E/DX2 ! ! R14 R(7,19) 1.4359 estimate D2E/DX2 ! ! R15 R(9,10) 1.1198 estimate D2E/DX2 ! ! R16 R(9,20) 1.4653 estimate D2E/DX2 ! ! R17 R(13,14) 1.1198 estimate D2E/DX2 ! ! R18 R(13,15) 1.1198 estimate D2E/DX2 ! ! R19 R(13,16) 1.523 estimate D2E/DX2 ! ! R20 R(16,17) 1.1198 estimate D2E/DX2 ! ! R21 R(16,18) 1.1198 estimate D2E/DX2 ! ! R22 R(19,21) 1.43 estimate D2E/DX2 ! ! R23 R(20,21) 1.4303 estimate D2E/DX2 ! ! R24 R(21,22) 1.07 estimate D2E/DX2 ! ! R25 R(21,23) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4722 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2558 estimate D2E/DX2 ! ! A4 A(1,2,7) 109.0637 estimate D2E/DX2 ! ! A5 A(1,2,12) 109.8732 estimate D2E/DX2 ! ! A6 A(1,2,16) 109.0686 estimate D2E/DX2 ! ! A7 A(7,2,12) 109.8745 estimate D2E/DX2 ! ! A8 A(7,2,16) 109.0639 estimate D2E/DX2 ! ! A9 A(12,2,16) 109.8744 estimate D2E/DX2 ! ! A10 A(4,3,9) 109.0642 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.8742 estimate D2E/DX2 ! ! A12 A(4,3,13) 109.0651 estimate D2E/DX2 ! ! A13 A(9,3,11) 109.8752 estimate D2E/DX2 ! ! A14 A(9,3,13) 109.0672 estimate D2E/DX2 ! ! A15 A(11,3,13) 109.8724 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2561 estimate D2E/DX2 ! ! A18 A(3,4,6) 109.4746 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.4716 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.8738 estimate D2E/DX2 ! ! A21 A(2,7,19) 109.9934 estimate D2E/DX2 ! ! A22 A(8,7,9) 110.2543 estimate D2E/DX2 ! ! A23 A(8,7,19) 107.8326 estimate D2E/DX2 ! ! A24 A(9,7,19) 109.3869 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.8742 estimate D2E/DX2 ! ! A26 A(3,9,10) 109.4759 estimate D2E/DX2 ! ! A27 A(3,9,20) 112.498 estimate D2E/DX2 ! ! A28 A(7,9,10) 110.2576 estimate D2E/DX2 ! ! A29 A(7,9,20) 105.0469 estimate D2E/DX2 ! ! A30 A(10,9,20) 109.6134 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.4719 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.4747 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.8738 estimate D2E/DX2 ! ! A34 A(14,13,15) 107.4666 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.2564 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.2576 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.8743 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.4741 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.4742 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.2578 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.2562 estimate D2E/DX2 ! ! A42 A(17,16,18) 107.4643 estimate D2E/DX2 ! ! A43 A(7,19,21) 105.3431 estimate D2E/DX2 ! ! A44 A(9,20,21) 106.7698 estimate D2E/DX2 ! ! A45 A(19,21,20) 112.682 estimate D2E/DX2 ! ! A46 A(19,21,22) 105.8562 estimate D2E/DX2 ! ! A47 A(19,21,23) 108.0469 estimate D2E/DX2 ! ! A48 A(20,21,22) 122.0338 estimate D2E/DX2 ! ! A49 A(20,21,23) 97.9221 estimate D2E/DX2 ! ! A50 A(22,21,23) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.542 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 59.4764 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 61.6752 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -58.8141 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -179.3064 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 120.8008 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -120.6933 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0551 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -179.3055 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 59.4798 estimate D2E/DX2 ! ! D13 D(1,2,7,19) -60.9926 estimate D2E/DX2 ! ! D14 D(12,2,7,8) -58.817 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 179.9683 estimate D2E/DX2 ! ! D16 D(12,2,7,19) 59.4959 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 61.6732 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -59.5415 estimate D2E/DX2 ! ! D19 D(16,2,7,19) 179.986 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -59.5342 estimate D2E/DX2 ! ! D21 D(1,2,16,17) 179.245 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 61.6849 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 59.4841 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -61.7367 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -179.2968 estimate D2E/DX2 ! ! D26 D(12,2,16,13) 179.9743 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 58.7535 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -58.8066 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 59.4794 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -61.7392 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.9705 estimate D2E/DX2 ! ! D32 D(11,3,4,6) 58.7519 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -59.5413 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 179.24 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -59.5417 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 179.2366 estimate D2E/DX2 ! ! D37 D(4,3,9,20) 57.1064 estimate D2E/DX2 ! ! D38 D(11,3,9,7) 179.9679 estimate D2E/DX2 ! ! D39 D(11,3,9,10) 58.7461 estimate D2E/DX2 ! ! D40 D(11,3,9,20) -63.3841 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 59.4778 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -61.744 estimate D2E/DX2 ! ! D43 D(13,3,9,20) 176.1258 estimate D2E/DX2 ! ! D44 D(4,3,13,14) -179.299 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -61.737 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 59.4837 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 61.6822 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 179.2441 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -59.5352 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -58.8097 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 58.7523 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 179.973 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.0517 estimate D2E/DX2 ! ! D54 D(2,7,9,10) 120.8031 estimate D2E/DX2 ! ! D55 D(2,7,9,20) -121.1805 estimate D2E/DX2 ! ! D56 D(8,7,9,3) -120.6921 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0593 estimate D2E/DX2 ! ! D58 D(8,7,9,20) 118.0757 estimate D2E/DX2 ! ! D59 D(19,7,9,3) 120.8903 estimate D2E/DX2 ! ! D60 D(19,7,9,10) -118.3583 estimate D2E/DX2 ! ! D61 D(19,7,9,20) -0.3419 estimate D2E/DX2 ! ! D62 D(2,7,19,21) 126.1751 estimate D2E/DX2 ! ! D63 D(8,7,19,21) -114.5063 estimate D2E/DX2 ! ! D64 D(9,7,19,21) 5.4093 estimate D2E/DX2 ! ! D65 D(3,9,20,21) -124.3999 estimate D2E/DX2 ! ! D66 D(7,9,20,21) -4.9038 estimate D2E/DX2 ! ! D67 D(10,9,20,21) 113.5478 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.0447 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 120.794 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -120.7038 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -120.7007 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.0487 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 118.5509 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 120.7943 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -118.4563 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 0.0458 estimate D2E/DX2 ! ! D77 D(7,19,21,20) -8.9422 estimate D2E/DX2 ! ! D78 D(7,19,21,22) 126.81 estimate D2E/DX2 ! ! D79 D(7,19,21,23) -115.9968 estimate D2E/DX2 ! ! D80 D(9,20,21,19) 8.8584 estimate D2E/DX2 ! ! D81 D(9,20,21,22) -118.7901 estimate D2E/DX2 ! ! D82 D(9,20,21,23) 122.259 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.024768 -0.294118 0.000000 2 6 0 -2.498535 -0.294118 0.000000 3 6 0 -3.369041 2.114013 0.000000 4 6 0 -4.542506 1.138124 0.000781 5 1 0 -4.398060 -0.840815 -0.903203 6 1 0 -5.180213 1.320346 -0.901503 7 6 0 -2.000038 0.437787 -1.243064 8 1 0 -0.880318 0.430817 -1.256450 9 6 0 -2.518402 1.869800 -1.243446 10 1 0 -1.662644 2.591913 -1.258114 11 1 0 -3.750129 3.168268 0.000032 12 1 0 -2.117459 -1.348369 0.000002 13 6 0 -2.517110 1.870269 1.242648 14 1 0 -1.660717 2.591682 1.255504 15 1 0 -3.131072 2.061029 2.159518 16 6 0 -1.999919 0.437827 1.242975 17 1 0 -0.880209 0.429876 1.256890 18 1 0 -2.351242 -0.101011 2.159612 19 8 0 -2.458126 -0.235247 -2.425826 20 8 0 -3.289019 1.995088 -2.483456 21 6 0 -3.121589 0.768092 -3.199149 22 1 0 -2.672256 0.733887 -4.169629 23 1 0 -4.154517 0.499289 -3.274679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119821 2.173212 3.256634 2.180425 0.000000 6 H 2.180425 3.257391 2.173237 1.119818 2.298344 7 C 2.486046 1.526235 2.495819 2.915779 2.738766 8 H 3.462913 2.173206 3.256618 3.936056 3.757172 9 C 2.915105 2.495815 1.526232 2.486051 3.316069 10 H 3.935944 3.257413 2.173253 3.462936 4.403644 11 H 3.473261 3.681658 1.121018 2.179300 4.160336 12 H 2.179283 1.121010 3.681650 3.473255 2.504901 13 C 2.915781 2.495815 1.526228 2.486061 3.936067 14 H 3.936098 3.256696 2.173207 3.462928 4.892351 15 H 3.317970 3.257351 2.173236 2.739351 4.405249 16 C 2.486110 1.526220 2.495813 2.915169 3.462959 17 H 3.462974 2.173228 3.257357 3.935968 4.319251 18 H 2.738960 2.173226 3.256712 3.316270 3.757341 19 O 2.888332 2.426877 3.497631 3.481265 2.539377 20 O 3.456783 3.468845 2.487590 2.911537 3.430673 21 C 3.489782 3.427979 3.479553 3.520722 3.080475 22 H 4.502431 4.297997 4.447028 4.588416 4.015921 23 H 3.371921 3.754370 3.734679 3.359655 2.734793 6 7 8 9 10 6 H 0.000000 7 C 3.317994 0.000000 8 H 4.405263 1.119822 0.000000 9 C 2.739354 1.522945 2.180404 0.000000 10 H 3.757306 2.180440 2.298341 1.119814 0.000000 11 H 2.504540 3.473274 4.160313 2.179314 2.504538 12 H 4.161155 2.179301 2.504934 3.473259 4.161194 13 C 3.462935 2.915156 3.316112 2.486094 2.739469 14 H 4.319239 3.316209 3.404155 2.738884 2.513619 15 H 3.757318 3.935952 4.403671 3.462961 3.757436 16 C 3.935975 2.486039 2.738737 2.915761 3.318025 17 H 4.893019 2.739316 2.513340 3.317942 3.407617 18 H 4.403834 3.462925 3.757118 3.936095 4.405322 19 O 3.486142 1.435878 2.073779 2.415135 3.160566 20 O 2.556260 2.371757 3.123193 1.465324 2.121971 21 C 3.134022 2.278870 2.985151 2.324300 3.036851 22 H 4.161061 3.017339 3.433585 3.142692 3.598402 23 H 2.712591 2.961929 3.846858 2.946367 3.828190 11 12 13 14 15 11 H 0.000000 12 H 4.802668 0.000000 13 C 2.179273 3.473258 0.000000 14 H 2.504856 4.160397 1.119826 0.000000 15 H 2.504514 4.161119 1.119817 1.805762 0.000000 16 C 3.473248 2.179287 1.522950 2.180437 2.180446 17 H 4.161120 2.504538 2.180454 2.298391 2.922633 18 H 4.160391 2.504890 2.180431 2.923154 2.298380 19 O 4.374697 2.690676 4.230175 4.709520 5.172148 20 O 2.785083 4.326526 3.807266 4.121543 4.646128 21 C 4.048539 3.965129 4.616249 5.030265 5.512449 22 H 4.947130 4.693550 5.532466 5.822944 6.483048 23 H 4.243903 4.276328 4.996692 5.578504 5.746039 16 17 18 19 20 16 C 0.000000 17 H 1.119825 0.000000 18 H 1.119820 1.805737 0.000000 19 O 3.758069 4.061355 4.588647 0.000000 20 O 4.239473 4.716190 5.179879 2.380777 0.000000 21 C 4.593439 4.999446 5.483165 1.430000 1.430304 22 H 5.462231 5.722846 6.392135 2.006469 2.194129 23 H 5.005524 5.591156 5.757055 2.034167 1.900667 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.747303 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623551 -0.734052 1.532529 2 6 0 0.738043 -1.279191 0.111578 3 6 0 0.798741 1.280384 0.069508 4 6 0 0.660428 0.788245 1.507579 5 1 0 -0.332475 -1.091199 1.993465 6 1 0 -0.276378 1.206166 1.956720 7 6 0 -0.424120 -0.746269 -0.721947 8 1 0 -0.353817 -1.152422 -1.763147 9 6 0 -0.388459 0.776063 -0.746336 10 1 0 -0.301087 1.145019 -1.800007 11 1 0 0.825346 2.400935 0.051083 12 1 0 0.711471 -2.399734 0.130015 13 6 0 2.087336 0.720958 -0.527097 14 1 0 2.202128 1.088423 -1.578668 15 1 0 2.964287 1.098065 0.058341 16 6 0 2.051510 -0.801355 -0.501468 17 1 0 2.148948 -1.209025 -1.539889 18 1 0 2.909757 -1.199331 0.097719 19 8 0 -1.671503 -1.184905 -0.162146 20 8 0 -1.674526 1.195776 -0.183266 21 6 0 -2.438859 0.006094 0.031726 22 1 0 -3.373353 -0.164836 -0.460619 23 1 0 -2.605623 0.125708 1.081860 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0628602 1.1618705 1.0368093 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.178339711628 -1.387156809936 2.896059869777 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.394699705421 -2.417320278301 0.210851452462 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.509401602711 2.419574504490 0.131350529630 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.248028311217 1.489567480350 2.848911604685 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.628285946717 -2.062067308629 3.767102661868 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.522279307854 2.279323423214 3.697664473466 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -0.801470190115 -1.410244369426 -1.364282469245 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -0.668616812936 -2.177761863250 -3.331865887740 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 24 - 27 -0.734081515223 1.466547058656 -1.410371189459 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -0.568971519668 2.163771788081 -3.401520324981 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 1.559678631908 4.537108844151 0.096532595778 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 1.344485351987 -4.534840883546 0.245693524164 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 3.944493640920 1.362412663307 -0.996068084891 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 4.161419259147 2.056821184860 -2.983250654435 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 5.601690529110 2.075041454059 0.110248254901 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 3.876792763662 -1.514341723412 -0.947637845056 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 4.060922901096 -2.284726577494 -2.909969309178 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 5.498643627499 -2.266407493785 0.184662345429 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 -3.158683721982 -2.239146303378 -0.306410693014 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 -3.164395417554 2.259689800285 -0.346323278271 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 -4.608775045484 0.011516600524 0.059952664468 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -6.374713217481 -0.311494692554 -0.870444144402 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -4.923914288222 0.237553392128 2.044419041180 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.4352512217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.245709349900E-02 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 1.0001 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17716 -1.11637 -1.06425 -0.97077 -0.96826 Alpha occ. eigenvalues -- -0.92830 -0.87684 -0.80521 -0.76334 -0.74863 Alpha occ. eigenvalues -- -0.66021 -0.63861 -0.62808 -0.62280 -0.58156 Alpha occ. eigenvalues -- -0.57065 -0.56161 -0.51589 -0.51161 -0.49663 Alpha occ. eigenvalues -- -0.48828 -0.48222 -0.48055 -0.46880 -0.44296 Alpha occ. eigenvalues -- -0.41475 -0.41083 -0.38695 -0.36679 -0.32531 Alpha virt. eigenvalues -- -0.00875 0.05097 0.07126 0.09591 0.11669 Alpha virt. eigenvalues -- 0.12384 0.13228 0.13644 0.13989 0.14978 Alpha virt. eigenvalues -- 0.15511 0.15793 0.16785 0.18015 0.18679 Alpha virt. eigenvalues -- 0.18741 0.19049 0.19343 0.19608 0.20433 Alpha virt. eigenvalues -- 0.21015 0.21528 0.21614 0.22179 0.22363 Alpha virt. eigenvalues -- 0.22748 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17716 -1.11637 -1.06425 -0.97077 -0.96826 1 1 C 1S 0.12598 -0.17408 -0.03418 -0.05663 0.14549 2 1PX -0.01798 -0.01103 0.00726 0.03439 0.01737 3 1PY 0.02257 -0.03186 0.02028 0.05637 -0.07834 4 1PZ -0.06667 0.09121 0.02136 0.04149 -0.08103 5 2 C 1S 0.20584 -0.29693 -0.09942 -0.21311 0.37747 6 1PX -0.04566 -0.04118 0.03847 0.13833 0.08956 7 1PY 0.06737 -0.08217 0.00630 0.02087 -0.02488 8 1PZ -0.02120 0.02377 0.01190 0.03808 -0.01023 9 3 C 1S 0.19609 -0.30945 0.08480 0.24111 -0.36383 10 1PX -0.04209 -0.03155 -0.04229 0.13820 0.08593 11 1PY -0.06653 0.08398 0.00686 0.00612 -0.03212 12 1PZ -0.01709 0.02294 -0.00981 0.00640 0.03866 13 4 C 1S 0.12286 -0.17805 0.03041 0.10440 -0.12019 14 1PX -0.01794 -0.00828 -0.00916 0.03209 0.02062 15 1PY -0.02577 0.03289 0.01939 0.03990 -0.08429 16 1PZ -0.06378 0.09278 -0.01847 -0.05490 0.07726 17 5 H 1S 0.05460 -0.04980 -0.02045 -0.03762 0.05623 18 6 H 1S 0.05222 -0.05253 0.02143 0.03316 -0.06152 19 7 C 1S 0.36212 -0.10913 -0.16501 -0.37988 -0.00389 20 1PX -0.07503 -0.19456 0.10548 -0.03809 0.10726 21 1PY 0.06799 -0.01930 0.11227 0.02664 -0.12706 22 1PZ 0.07487 -0.00152 -0.06054 -0.00350 0.04082 23 8 H 1S 0.11672 -0.05148 -0.06169 -0.16699 0.00983 24 9 C 1S 0.33610 -0.13454 0.17858 -0.16779 -0.34844 25 1PX -0.06177 -0.17718 -0.11841 0.08837 -0.08362 26 1PY -0.08104 0.01090 0.09063 0.09843 -0.07230 27 1PZ 0.06854 -0.01034 0.05924 0.02932 -0.01860 28 10 H 1S 0.10767 -0.06068 0.06288 -0.06297 -0.15817 29 11 H 1S 0.05901 -0.09908 0.04147 0.11120 -0.17450 30 12 H 1S 0.06369 -0.09313 -0.04838 -0.10444 0.17738 31 13 C 1S 0.12675 -0.30682 0.01309 0.39019 -0.00959 32 1PX -0.05233 0.07921 -0.01220 -0.00948 0.08716 33 1PY -0.02207 0.04855 0.01587 0.00975 -0.15194 34 1PZ 0.01489 -0.02971 0.00233 0.02593 -0.01678 35 14 H 1S 0.04768 -0.11565 0.00777 0.16264 -0.01883 36 15 H 1S 0.03994 -0.10909 0.00491 0.17873 0.00030 37 16 C 1S 0.12799 -0.30368 -0.03130 0.16170 0.36536 38 1PX -0.05254 0.07487 0.01540 0.07755 -0.04850 39 1PY 0.02408 -0.05506 0.01290 0.12461 -0.07147 40 1PZ 0.01421 -0.02759 -0.00397 -0.00690 0.03301 41 17 H 1S 0.04844 -0.11401 -0.01502 0.05411 0.15912 42 18 H 1S 0.04032 -0.10795 -0.01208 0.07821 0.16576 43 19 O 1S 0.40713 0.32946 -0.57869 0.11411 -0.11051 44 1PX 0.07400 -0.05388 -0.05505 -0.25807 -0.02012 45 1PY 0.18649 0.13032 -0.07867 0.09066 0.00157 46 1PZ -0.03489 -0.00535 0.03456 0.09152 0.03068 47 20 O 1S 0.35936 0.27146 0.63961 -0.06332 0.15160 48 1PX 0.06211 -0.05854 0.04071 -0.13345 -0.20651 49 1PY -0.17604 -0.11918 -0.11108 -0.04405 -0.07253 50 1PZ -0.02606 0.00177 -0.02922 0.07025 0.06889 51 21 C 1S 0.29367 0.28686 0.03571 0.34280 0.19814 52 1PX 0.15906 0.08475 0.01308 -0.05280 -0.02808 53 1PY -0.00997 -0.01407 0.27684 -0.07411 0.10670 54 1PZ -0.03777 -0.02336 0.00063 0.03851 0.02590 55 22 H 1S 0.08487 0.10226 -0.00400 0.17254 0.08816 56 23 H 1S 0.10668 0.10814 0.02782 0.17195 0.10857 6 7 8 9 10 O O O O O Eigenvalues -- -0.92830 -0.87684 -0.80521 -0.76334 -0.74863 1 1 C 1S 0.45217 -0.10800 0.05183 -0.23489 -0.33280 2 1PX -0.06820 -0.00309 0.03229 0.05642 0.06737 3 1PY 0.10701 -0.02786 -0.02202 -0.17880 0.19342 4 1PZ -0.03633 -0.00635 -0.01675 -0.13764 0.05323 5 2 C 1S 0.11921 0.02359 0.05913 0.32657 -0.13668 6 1PX -0.06726 -0.05358 0.22443 -0.00636 0.09808 7 1PY 0.03041 0.02668 -0.01339 -0.14938 0.01620 8 1PZ 0.19156 -0.08292 0.04876 -0.06115 -0.25871 9 3 C 1S 0.10920 -0.00545 -0.07514 0.33268 0.12024 10 1PX -0.07037 -0.07144 -0.22024 -0.01908 -0.09648 11 1PY -0.02143 -0.02852 -0.01091 0.14914 0.02385 12 1PZ 0.19256 -0.08649 -0.03821 -0.05925 0.26107 13 4 C 1S 0.44773 -0.12274 -0.03303 -0.22285 0.34453 14 1PX -0.07341 -0.00362 -0.03487 0.06008 -0.06142 15 1PY -0.10730 0.01920 -0.02967 0.17807 0.18609 16 1PZ -0.03057 -0.00007 0.02280 -0.14536 -0.05123 17 5 H 1S 0.21220 -0.04499 0.00901 -0.13550 -0.20974 18 6 H 1S 0.21001 -0.05121 -0.00087 -0.12689 0.21692 19 7 C 1S -0.12893 0.20481 -0.30047 -0.09687 0.12480 20 1PX 0.03955 0.14517 0.03919 0.12682 -0.03195 21 1PY -0.02277 0.16336 0.16622 -0.18379 -0.06153 22 1PZ 0.10736 -0.10403 0.00818 0.11055 -0.10236 23 8 H 1S -0.10391 0.11549 -0.16451 -0.05761 0.12493 24 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0.31282 -0.17548 36 15 H 1S 0.19880 -0.20154 -0.05339 0.40812 -0.37513 37 16 C 1S -0.10232 0.04988 0.09377 -0.29993 -0.41976 38 1PX 0.10649 0.02059 0.06329 -0.08863 -0.25946 39 1PY 0.04765 0.04410 -0.11077 0.21550 0.04829 40 1PZ 0.44237 -0.07207 0.08743 0.03019 -0.03515 41 17 H 1S 0.45094 -0.07136 -0.02689 0.25835 0.25414 42 18 H 1S -0.22550 0.01441 -0.18169 0.28814 0.47339 43 19 O 1S 0.00016 -0.00144 -0.00409 -0.00544 -0.00263 44 1PX 0.00991 0.00902 -0.01762 -0.00968 -0.01388 45 1PY -0.00521 -0.01261 0.00947 -0.00735 0.00209 46 1PZ -0.00062 0.00980 0.01315 0.01359 0.00165 47 20 O 1S 0.00092 -0.00029 -0.00291 -0.00496 0.00052 48 1PX -0.00645 -0.01403 -0.00326 -0.01457 0.00924 49 1PY -0.00507 -0.01370 0.00543 0.00439 0.00404 50 1PZ 0.00070 0.00584 0.01195 0.01244 0.00188 51 21 C 1S 0.00116 -0.03389 -0.05770 -0.02659 -0.00451 52 1PX -0.00214 0.01438 0.02842 0.01568 0.00319 53 1PY -0.01081 -0.02073 0.00714 -0.00476 0.01124 54 1PZ -0.00347 -0.03655 -0.04745 -0.02563 -0.00292 55 22 H 1S -0.00448 0.01280 0.03381 0.01376 0.00396 56 23 H 1S 0.00317 0.06352 0.09048 0.04432 0.00554 56 V Eigenvalues -- 0.22748 1 1 C 1S -0.23940 2 1PX 0.34619 3 1PY 0.04064 4 1PZ -0.16607 5 2 C 1S -0.04694 6 1PX -0.08391 7 1PY 0.00008 8 1PZ 0.02112 9 3 C 1S 0.04210 10 1PX 0.07764 11 1PY -0.00714 12 1PZ -0.01910 13 4 C 1S 0.23784 14 1PX -0.34052 15 1PY 0.06170 16 1PZ 0.16328 17 5 H 1S 0.48274 18 6 H 1S -0.47924 19 7 C 1S -0.01541 20 1PX 0.01027 21 1PY 0.00847 22 1PZ -0.00237 23 8 H 1S 0.01276 24 9 C 1S 0.01398 25 1PX -0.00901 26 1PY 0.00804 27 1PZ 0.00213 28 10 H 1S -0.01131 29 11 H 1S -0.01885 30 12 H 1S 0.02449 31 13 C 1S -0.14444 32 1PX -0.03211 33 1PY -0.02414 34 1PZ -0.00231 35 14 H 1S 0.09421 36 15 H 1S 0.12633 37 16 C 1S 0.16101 38 1PX 0.03623 39 1PY -0.03564 40 1PZ 0.00267 41 17 H 1S -0.10724 42 18 H 1S -0.14248 43 19 O 1S 0.00160 44 1PX 0.00114 45 1PY 0.00623 46 1PZ -0.01129 47 20 O 1S -0.00127 48 1PX -0.00082 49 1PY 0.00543 50 1PZ 0.01055 51 21 C 1S -0.00125 52 1PX -0.00027 53 1PY 0.00592 54 1PZ -0.00160 55 22 H 1S 0.00033 56 23 H 1S 0.00168 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.18855 2 1PX 0.01991 0.96831 3 1PY -0.06940 -0.01974 1.01747 4 1PZ 0.08871 -0.04463 -0.06353 0.98199 5 2 C 1S 0.22226 0.08289 -0.15793 -0.38973 1.09570 6 1PX -0.00464 0.13529 -0.00018 0.08200 -0.00475 7 1PY 0.17530 0.04788 -0.02395 -0.25821 -0.05131 8 1PZ 0.45733 0.20043 -0.31891 -0.54780 -0.00049 9 3 C 1S -0.00824 -0.02837 -0.00172 -0.01255 -0.03482 10 1PX -0.00947 -0.01378 0.00544 -0.00627 -0.00184 11 1PY 0.01487 0.01745 0.01549 0.02373 0.01726 12 1PZ -0.02129 -0.06524 -0.02065 -0.02664 0.00487 13 4 C 1S 0.28439 0.22114 0.40924 0.10845 -0.00821 14 1PX 0.20126 0.63474 -0.14432 0.35751 -0.02793 15 1PY -0.41546 0.08855 -0.75004 0.08963 0.00288 16 1PZ 0.12183 0.34902 -0.07206 0.31432 -0.01239 17 5 H 1S 0.58541 -0.55943 -0.31325 0.44229 -0.02181 18 6 H 1S -0.04180 -0.08892 0.00019 -0.04718 0.02985 19 7 C 1S -0.00020 0.00087 -0.00328 -0.00197 0.21631 20 1PX -0.01194 -0.00190 0.00308 0.02063 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0.82087 21 1PY 0.96845 22 1PZ 1.02208 23 8 H 1S 0.86380 24 9 C 1S 1.12068 25 1PX 0.81424 26 1PY 0.95848 27 1PZ 1.02080 28 10 H 1S 0.86459 29 11 H 1S 0.85549 30 12 H 1S 0.85499 31 13 C 1S 1.09034 32 1PX 1.05306 33 1PY 1.00590 34 1PZ 1.12159 35 14 H 1S 0.86951 36 15 H 1S 0.84862 37 16 C 1S 1.09051 38 1PX 1.05300 39 1PY 1.00803 40 1PZ 1.12184 41 17 H 1S 0.86924 42 18 H 1S 0.84910 43 19 O 1S 1.86014 44 1PX 1.35683 45 1PY 1.37850 46 1PZ 1.86625 47 20 O 1S 1.86735 48 1PX 1.34961 49 1PY 1.37907 50 1PZ 1.86937 51 21 C 1S 1.09570 52 1PX 0.91387 53 1PY 0.70058 54 1PZ 1.08651 55 22 H 1S 0.87427 56 23 H 1S 0.88507 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156323 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.127882 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.128271 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.160560 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.842067 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.270893 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.869514 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848619 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.273383 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.869238 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849101 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.461718 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.465393 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.796654 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.874274 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.885065 Mulliken charges: 1 1 C -0.156323 2 C -0.127882 3 C -0.128271 4 C -0.160560 5 H 0.157933 6 H 0.158139 7 C 0.073888 8 H 0.136200 9 C 0.085801 10 H 0.135410 11 H 0.144505 12 H 0.145011 13 C -0.270893 14 H 0.130486 15 H 0.151381 16 C -0.273383 17 H 0.130762 18 H 0.150899 19 O -0.461718 20 O -0.465393 21 C 0.203346 22 H 0.125726 23 H 0.114935 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001610 2 C 0.017130 3 C 0.016235 4 C -0.002421 7 C 0.210089 9 C 0.221211 13 C 0.010975 16 C 0.008278 19 O -0.461718 20 O -0.465393 21 C 0.444006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7127 Y= -0.0277 Z= -1.7810 Tot= 1.9185 N-N= 3.884352512217D+02 E-N=-7.003954299958D+02 KE=-3.752172127173D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177159 -1.086404 2 O -1.116366 -1.081663 3 O -1.064248 -0.881239 4 O -0.970770 -0.963878 5 O -0.968265 -0.977318 6 O -0.928295 -0.966904 7 O -0.876836 -0.817227 8 O -0.805207 -0.762526 9 O -0.763336 -0.776417 10 O -0.748634 -0.783188 11 O -0.660207 -0.629895 12 O -0.638609 -0.607777 13 O -0.628078 -0.581795 14 O -0.622798 -0.587378 15 O -0.581561 -0.534281 16 O -0.570654 -0.581703 17 O -0.561613 -0.561238 18 O -0.515895 -0.481940 19 O -0.511611 -0.477764 20 O -0.496632 -0.401000 21 O -0.488277 -0.498259 22 O -0.482215 -0.479771 23 O -0.480554 -0.480398 24 O -0.468804 -0.452238 25 O -0.442960 -0.457730 26 O -0.414753 -0.443002 27 O -0.410832 -0.405803 28 O -0.386950 -0.339229 29 O -0.366787 -0.278795 30 O -0.325310 -0.384102 31 V -0.008753 -0.343580 32 V 0.050970 -0.198008 33 V 0.071262 -0.159576 34 V 0.095909 -0.152375 35 V 0.116685 -0.219732 36 V 0.123836 -0.223495 37 V 0.132284 -0.217699 38 V 0.136439 -0.194942 39 V 0.139889 -0.221827 40 V 0.149781 -0.160342 41 V 0.155111 -0.245062 42 V 0.157933 -0.170401 43 V 0.167851 -0.222258 44 V 0.180146 -0.272888 45 V 0.186793 -0.261918 46 V 0.187415 -0.272230 47 V 0.190492 -0.233120 48 V 0.193433 -0.242670 49 V 0.196076 -0.261021 50 V 0.204332 -0.281458 51 V 0.210150 -0.249629 52 V 0.215283 -0.264200 53 V 0.216144 -0.272221 54 V 0.221792 -0.266451 55 V 0.223626 -0.272959 56 V 0.227483 -0.265029 Total kinetic energy from orbitals=-3.752172127173D+01 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 -0.017847184 0.132491771 -0.058426245 2 6 -0.021170561 -0.035141369 0.029430515 3 6 -0.040333553 0.014076380 0.023621272 4 6 0.070624217 -0.113133806 -0.058548343 5 1 -0.011822920 -0.012346266 0.033643108 6 1 -0.016800975 0.001870052 0.033568584 7 6 0.023662646 -0.010869877 0.007689100 8 1 -0.001707117 -0.004390905 -0.004790518 9 6 0.007483386 0.012682838 -0.013252194 10 1 -0.006903050 0.002164500 -0.007356941 11 1 0.000270137 -0.001898505 -0.000894323 12 1 -0.000984289 0.001687242 -0.001017766 13 6 0.008082218 0.013886654 0.011201977 14 1 -0.005508060 -0.003188057 0.003323896 15 1 0.004143201 0.000508697 -0.005140040 16 6 0.014803099 -0.005905028 0.011894588 17 1 -0.006320156 -0.001083791 0.003280853 18 1 0.003593791 0.002342035 -0.005039127 19 8 0.004930266 0.010686581 0.007162118 20 8 0.026767742 0.007204478 0.012900185 21 6 -0.025777081 -0.012845056 -0.007346867 22 1 0.013882972 0.017365254 -0.008531518 23 1 -0.023068730 -0.016163819 -0.007372313 ------------------------------------------------------------------- Cartesian Forces: Max 0.132491771 RMS 0.028476728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098745965 RMS 0.011655462 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00489 0.00755 0.00840 0.01249 0.02086 Eigenvalues --- 0.02175 0.02958 0.03019 0.03370 0.03828 Eigenvalues --- 0.04457 0.04570 0.04673 0.04939 0.04976 Eigenvalues --- 0.05103 0.05262 0.05477 0.06293 0.06516 Eigenvalues --- 0.07100 0.07666 0.07900 0.07901 0.08151 Eigenvalues --- 0.08168 0.08310 0.08980 0.09636 0.09827 Eigenvalues --- 0.10619 0.11298 0.11980 0.12654 0.13115 Eigenvalues --- 0.16850 0.19090 0.21394 0.24504 0.25994 Eigenvalues --- 0.26261 0.27488 0.28024 0.29238 0.29774 Eigenvalues --- 0.29836 0.29926 0.31461 0.31462 0.31581 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31583 0.34919 0.37230 0.37230 Eigenvalues --- 0.37238 0.39281 0.40666 RFO step: Lambda=-8.53194142D-02 EMin= 4.89212088D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.03302059 RMS(Int)= 0.00229022 Iteration 2 RMS(Cart)= 0.00233586 RMS(Int)= 0.00106269 Iteration 3 RMS(Cart)= 0.00000685 RMS(Int)= 0.00106266 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.00348 0.00000 -0.01412 -0.01369 2.87048 R2 2.87795 -0.09875 0.00000 -0.20154 -0.20047 2.67748 R3 2.11616 -0.01717 0.00000 -0.03007 -0.03007 2.08609 R4 2.88417 0.01484 0.00000 0.03361 0.03343 2.91760 R5 2.11840 -0.00192 0.00000 -0.00338 -0.00338 2.11503 R6 2.88414 0.01117 0.00000 0.02340 0.02314 2.90728 R7 2.88416 -0.00424 0.00000 -0.01502 -0.01465 2.86951 R8 2.88416 0.01310 0.00000 0.02815 0.02812 2.91228 R9 2.11842 -0.00188 0.00000 -0.00330 -0.00330 2.11512 R10 2.88415 0.01279 0.00000 0.02502 0.02478 2.90893 R11 2.11615 -0.01718 0.00000 -0.03009 -0.03009 2.08606 R12 2.11616 -0.00162 0.00000 -0.00284 -0.00284 2.11331 R13 2.87795 0.01286 0.00000 0.03759 0.03690 2.91484 R14 2.71342 0.00599 0.00000 0.00942 0.00935 2.72277 R15 2.11614 -0.00378 0.00000 -0.00663 -0.00663 2.10952 R16 2.76906 -0.00753 0.00000 -0.01326 -0.01341 2.75565 R17 2.11617 -0.00623 0.00000 -0.01091 -0.01091 2.10526 R18 2.11615 -0.00639 0.00000 -0.01120 -0.01120 2.10495 R19 2.87796 0.00645 0.00000 0.01826 0.01751 2.89547 R20 2.11616 -0.00627 0.00000 -0.01098 -0.01098 2.10518 R21 2.11615 -0.00638 0.00000 -0.01117 -0.01117 2.10498 R22 2.70231 0.01303 0.00000 0.02002 0.02031 2.72262 R23 2.70288 0.00904 0.00000 0.01285 0.01317 2.71605 R24 2.02201 0.01301 0.00000 0.01998 0.01998 2.04199 R25 2.02201 0.02685 0.00000 0.04123 0.04123 2.06324 A1 1.91767 0.01688 0.00000 0.04128 0.04112 1.95879 A2 1.91065 0.01410 0.00000 0.07962 0.07526 1.98591 A3 1.92433 -0.00143 0.00000 0.02893 0.02205 1.94637 A4 1.90352 -0.01229 0.00000 -0.03092 -0.03102 1.87250 A5 1.91765 0.00865 0.00000 0.01659 0.01655 1.93419 A6 1.90361 -0.00085 0.00000 0.00573 0.00588 1.90949 A7 1.91767 0.00105 0.00000 0.01554 0.01572 1.93339 A8 1.90352 0.00764 0.00000 -0.00296 -0.00294 1.90058 A9 1.91767 -0.00429 0.00000 -0.00438 -0.00472 1.91295 A10 1.90353 -0.01057 0.00000 -0.02833 -0.02832 1.87521 A11 1.91767 0.00889 0.00000 0.01736 0.01733 1.93500 A12 1.90355 -0.00167 0.00000 0.00486 0.00493 1.90848 A13 1.91768 0.00017 0.00000 0.01404 0.01414 1.93182 A14 1.90358 0.00759 0.00000 -0.00242 -0.00236 1.90122 A15 1.91763 -0.00449 0.00000 -0.00588 -0.00619 1.91144 A16 1.91766 0.01590 0.00000 0.03990 0.03970 1.95735 A17 1.92433 -0.00037 0.00000 0.03022 0.02345 1.94778 A18 1.91069 0.01371 0.00000 0.07944 0.07509 1.98578 A19 1.91064 0.00350 0.00000 0.01362 0.01361 1.92425 A20 1.91766 -0.00543 0.00000 -0.00792 -0.00798 1.90968 A21 1.91975 0.00754 0.00000 0.01396 0.01385 1.93360 A22 1.92430 0.00635 0.00000 0.01659 0.01643 1.94073 A23 1.88203 -0.00273 0.00000 -0.00848 -0.00846 1.87358 A24 1.90916 -0.00910 0.00000 -0.02763 -0.02764 1.88152 A25 1.91767 -0.00740 0.00000 -0.01044 -0.01075 1.90692 A26 1.91071 0.00420 0.00000 0.01403 0.01393 1.92465 A27 1.96346 0.00036 0.00000 -0.00909 -0.00885 1.95461 A28 1.92436 0.00671 0.00000 0.01933 0.01951 1.94387 A29 1.83341 0.00091 0.00000 0.00239 0.00216 1.83557 A30 1.91312 -0.00478 0.00000 -0.01624 -0.01620 1.89692 A31 1.91065 0.00232 0.00000 0.01003 0.00997 1.92061 A32 1.91069 0.00077 0.00000 -0.00471 -0.00472 1.90597 A33 1.91766 -0.00393 0.00000 -0.00316 -0.00339 1.91427 A34 1.87565 -0.00204 0.00000 -0.00715 -0.00708 1.86856 A35 1.92434 0.00775 0.00000 0.01608 0.01620 1.94054 A36 1.92436 -0.00479 0.00000 -0.01110 -0.01122 1.91314 A37 1.91767 -0.00604 0.00000 -0.00641 -0.00663 1.91104 A38 1.91068 0.00308 0.00000 0.01084 0.01086 1.92155 A39 1.91069 0.00135 0.00000 -0.00353 -0.00360 1.90709 A40 1.92436 0.00831 0.00000 0.01659 0.01671 1.94107 A41 1.92433 -0.00416 0.00000 -0.01010 -0.01019 1.91414 A42 1.87561 -0.00239 0.00000 -0.00732 -0.00727 1.86834 A43 1.83858 0.01326 0.00000 0.03737 0.03756 1.87614 A44 1.86349 0.01364 0.00000 0.02973 0.02993 1.89342 A45 1.96667 -0.01797 0.00000 -0.03720 -0.03788 1.92879 A46 1.84754 0.01402 0.00000 0.02306 0.02039 1.86793 A47 1.88577 -0.00036 0.00000 0.00605 0.00652 1.89229 A48 2.12989 -0.01457 0.00000 -0.06484 -0.06552 2.06437 A49 1.70906 0.01787 0.00000 0.06623 0.06658 1.77564 A50 1.91063 0.00258 0.00000 0.01772 0.01837 1.92901 D1 -1.03920 -0.00439 0.00000 -0.00331 -0.00445 -1.04366 D2 3.14105 -0.00334 0.00000 -0.01331 -0.01424 3.12681 D3 1.03806 -0.00285 0.00000 -0.02168 -0.02252 1.01554 D4 1.07643 0.01350 0.00000 0.10932 0.11077 1.18721 D5 -1.02650 0.01455 0.00000 0.09932 0.10098 -0.92552 D6 -3.12949 0.01504 0.00000 0.09094 0.09270 -3.03678 D7 0.00091 0.00054 0.00000 0.00047 0.00044 0.00136 D8 2.10837 0.02759 0.00000 0.14430 0.14447 2.25284 D9 -2.10650 -0.02696 0.00000 -0.14366 -0.14382 -2.25032 D10 0.00096 0.00010 0.00000 0.00017 0.00021 0.00117 D11 -3.12947 -0.00288 0.00000 -0.00263 -0.00234 -3.13182 D12 1.03812 -0.00953 0.00000 -0.02681 -0.02639 1.01173 D13 -1.06452 0.00041 0.00000 0.00359 0.00416 -1.06036 D14 -1.02655 0.00074 0.00000 0.00801 0.00796 -1.01859 D15 3.14104 -0.00591 0.00000 -0.01617 -0.01608 3.12496 D16 1.03840 0.00403 0.00000 0.01423 0.01447 1.05287 D17 1.07640 0.00087 0.00000 0.01033 0.00999 1.08639 D18 -1.03920 -0.00578 0.00000 -0.01386 -0.01405 -1.05325 D19 3.14135 0.00416 0.00000 0.01654 0.01650 -3.12534 D20 -1.03907 0.01658 0.00000 0.05037 0.05045 -0.98861 D21 3.12841 0.00815 0.00000 0.02699 0.02695 -3.12782 D22 1.07660 0.00847 0.00000 0.03158 0.03155 1.10815 D23 1.03819 0.00570 0.00000 0.01458 0.01475 1.05294 D24 -1.07751 -0.00272 0.00000 -0.00880 -0.00875 -1.08626 D25 -3.12932 -0.00241 0.00000 -0.00421 -0.00415 -3.13347 D26 3.14114 0.00912 0.00000 0.02912 0.02931 -3.11273 D27 1.02544 0.00069 0.00000 0.00574 0.00581 1.03125 D28 -1.02637 0.00101 0.00000 0.01033 0.01041 -1.01596 D29 1.03811 0.00548 0.00000 0.00631 0.00748 1.04559 D30 -1.07755 -0.01286 0.00000 -0.10692 -0.10832 -1.18587 D31 3.14108 0.00456 0.00000 0.01656 0.01751 -3.12460 D32 1.02541 -0.01378 0.00000 -0.09667 -0.09829 0.92713 D33 -1.03919 0.00347 0.00000 0.02302 0.02384 -1.01536 D34 3.12833 -0.01486 0.00000 -0.09021 -0.09195 3.03637 D35 -1.03920 0.00861 0.00000 0.02468 0.02440 -1.01480 D36 3.12827 0.00231 0.00000 -0.00157 -0.00189 3.12638 D37 0.99669 0.00519 0.00000 0.01536 0.01495 1.01165 D38 3.14103 0.00417 0.00000 0.01241 0.01236 -3.12980 D39 1.02531 -0.00212 0.00000 -0.01385 -0.01392 1.01139 D40 -1.10626 0.00075 0.00000 0.00308 0.00292 -1.10334 D41 1.03808 0.00485 0.00000 0.01252 0.01275 1.05084 D42 -1.07764 -0.00145 0.00000 -0.01373 -0.01353 -1.09116 D43 3.07398 0.00143 0.00000 0.00319 0.00331 3.07729 D44 -3.12936 -0.00741 0.00000 -0.02577 -0.02570 3.12813 D45 -1.07751 -0.00807 0.00000 -0.03131 -0.03125 -1.10877 D46 1.03819 -0.01599 0.00000 -0.05004 -0.05012 0.98806 D47 1.07656 0.00190 0.00000 0.00708 0.00696 1.08351 D48 3.12840 0.00124 0.00000 0.00153 0.00141 3.12981 D49 -1.03909 -0.00668 0.00000 -0.01720 -0.01746 -1.05655 D50 -1.02642 -0.00028 0.00000 -0.00504 -0.00512 -1.03154 D51 1.02542 -0.00094 0.00000 -0.01058 -0.01067 1.01475 D52 3.14112 -0.00887 0.00000 -0.02932 -0.02954 3.11158 D53 0.00090 -0.00019 0.00000 0.00006 0.00003 0.00093 D54 2.10841 0.00456 0.00000 0.02315 0.02299 2.13140 D55 -2.11500 0.00280 0.00000 0.01505 0.01493 -2.10007 D56 -2.10647 -0.00511 0.00000 -0.02238 -0.02238 -2.12885 D57 0.00104 -0.00036 0.00000 0.00071 0.00059 0.00162 D58 2.06081 -0.00212 0.00000 -0.00740 -0.00748 2.05333 D59 2.10993 -0.00003 0.00000 -0.00511 -0.00487 2.10507 D60 -2.06574 0.00473 0.00000 0.01798 0.01810 -2.04764 D61 -0.00597 0.00296 0.00000 0.00987 0.01003 0.00407 D62 2.20217 -0.01188 0.00000 -0.04026 -0.04053 2.16164 D63 -1.99851 -0.00496 0.00000 -0.02087 -0.02115 -2.01966 D64 0.09441 -0.00414 0.00000 -0.02174 -0.02181 0.07259 D65 -2.17119 0.00755 0.00000 0.02234 0.02219 -2.14900 D66 -0.08559 -0.00065 0.00000 0.00625 0.00582 -0.07977 D67 1.98178 0.00533 0.00000 0.02215 0.02174 2.00352 D68 0.00078 -0.00013 0.00000 0.00006 0.00004 0.00082 D69 2.10825 0.00512 0.00000 0.02004 0.02009 2.12835 D70 -2.10668 0.00475 0.00000 0.01503 0.01505 -2.09163 D71 -2.10662 -0.00545 0.00000 -0.02066 -0.02076 -2.12738 D72 0.00085 -0.00019 0.00000 -0.00069 -0.00070 0.00015 D73 2.06910 -0.00056 0.00000 -0.00569 -0.00575 2.06336 D74 2.10826 -0.00477 0.00000 -0.01494 -0.01498 2.09328 D75 -2.06745 0.00048 0.00000 0.00504 0.00507 -2.06238 D76 0.00080 0.00011 0.00000 0.00004 0.00003 0.00083 D77 -0.15607 0.00573 0.00000 0.03023 0.02960 -0.12647 D78 2.21325 -0.01675 0.00000 -0.06909 -0.06976 2.14350 D79 -2.02453 -0.00675 0.00000 -0.03379 -0.03406 -2.05859 D80 0.15461 -0.00393 0.00000 -0.02520 -0.02414 0.13047 D81 -2.07328 0.00900 0.00000 0.04589 0.04310 -2.03017 D82 2.13382 -0.00110 0.00000 0.00345 0.00343 2.13725 Item Value Threshold Converged? Maximum Force 0.098746 0.000450 NO RMS Force 0.011655 0.000300 NO Maximum Displacement 0.136928 0.001800 NO RMS Displacement 0.033643 0.001200 NO Predicted change in Energy=-4.848059D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.015002 -0.235988 -0.029126 2 6 0 -2.497895 -0.299957 0.011218 3 6 0 -3.366700 2.112328 -0.004439 4 6 0 -4.495308 1.096959 -0.036730 5 1 0 -4.464312 -0.832942 -0.841765 6 1 0 -5.220202 1.263047 -0.852531 7 6 0 -1.974464 0.426684 -1.246448 8 1 0 -0.856751 0.400094 -1.271830 9 6 0 -2.498141 1.877507 -1.255633 10 1 0 -1.658836 2.612829 -1.287447 11 1 0 -3.769910 3.156392 0.006692 12 1 0 -2.144896 -1.361853 0.031957 13 6 0 -2.507080 1.879588 1.251129 14 1 0 -1.666509 2.610183 1.279174 15 1 0 -3.127408 2.060140 2.158513 16 6 0 -1.988232 0.437927 1.261278 17 1 0 -0.875067 0.410335 1.294806 18 1 0 -2.355496 -0.086374 2.172879 19 8 0 -2.446895 -0.219783 -2.444310 20 8 0 -3.270535 1.996630 -2.486749 21 6 0 -3.139768 0.771657 -3.227081 22 1 0 -2.656699 0.806346 -4.193042 23 1 0 -4.181780 0.462687 -3.331072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518991 0.000000 3 C 2.436287 2.564018 0.000000 4 C 1.416862 2.437895 1.518477 0.000000 5 H 1.103909 2.208721 3.252765 2.091305 0.000000 6 H 2.092274 3.255765 2.208168 1.103897 2.228151 7 C 2.466739 1.543927 2.514420 2.875298 2.819533 8 H 3.453037 2.197644 3.292093 3.905149 3.836644 9 C 2.876117 2.519179 1.541111 2.466507 3.373967 10 H 3.905208 3.297708 2.193949 3.450757 4.465721 11 H 3.401411 3.682987 1.119273 2.183885 4.137253 12 H 2.183713 1.119224 3.682943 3.402192 2.534330 13 C 2.896299 2.507565 1.539340 2.494823 3.945730 14 H 3.915068 3.281437 2.187732 3.467500 4.917438 15 H 3.293295 3.252264 2.176774 2.760066 4.377088 16 C 2.495416 1.538466 2.511142 2.899065 3.488391 17 H 3.468389 2.187621 3.285279 3.917983 4.358137 18 H 2.761371 2.176849 3.255386 3.295671 3.754004 19 O 2.879642 2.457366 3.498250 3.424360 2.648413 20 O 3.402753 3.480105 2.486865 2.883066 3.483900 21 C 3.465300 3.470871 3.497759 3.481616 3.165263 22 H 4.502182 4.350279 4.444557 4.554104 4.145575 23 H 3.379173 3.819424 3.801599 3.369464 2.820484 6 7 8 9 10 6 H 0.000000 7 C 3.374832 0.000000 8 H 4.467685 1.118318 0.000000 9 C 2.819516 1.542469 2.208433 0.000000 10 H 3.833326 2.209193 2.353675 1.116308 0.000000 11 H 2.535027 3.499327 4.209310 2.201455 2.535130 12 H 4.138832 2.205047 2.542368 3.503731 4.216063 13 C 3.488057 2.938112 3.358245 2.506779 2.775163 14 H 4.357485 3.352801 3.470997 2.766527 2.566633 15 H 3.752537 3.948572 4.436089 3.476453 3.786398 16 C 3.949006 2.507789 2.774584 2.944018 3.366705 17 H 4.921217 2.768919 2.566722 3.360313 3.483290 18 H 4.379565 3.478535 3.787995 3.953716 4.443522 19 O 3.524738 1.440827 2.070631 2.411266 3.159598 20 O 2.647643 2.383879 3.138680 1.458228 2.101333 21 C 3.195021 2.323757 3.028735 2.349723 3.057001 22 H 4.235462 3.048279 3.455190 3.130638 3.563930 23 H 2.803936 3.036313 3.911549 3.023872 3.894195 11 12 13 14 15 11 H 0.000000 12 H 4.801651 0.000000 13 C 2.184856 3.482025 0.000000 14 H 2.518303 4.190642 1.114053 0.000000 15 H 2.498983 4.147000 1.113890 1.791650 0.000000 16 C 3.484023 2.185173 1.532218 2.196025 2.175851 17 H 4.192873 2.519505 2.196378 2.337939 2.922479 18 H 4.148308 2.500949 2.176604 2.923154 2.281135 19 O 4.376795 2.743616 4.250559 4.741523 5.181421 20 O 2.794936 4.346304 3.816844 4.139024 4.647901 21 C 4.067103 4.020320 4.656412 5.084978 5.537596 22 H 4.939607 4.776364 5.550967 5.846319 6.491211 23 H 4.308868 4.334491 5.080236 5.673860 5.813699 16 17 18 19 20 16 C 0.000000 17 H 1.114012 0.000000 18 H 1.113907 1.791480 0.000000 19 O 3.791350 4.104714 4.620020 0.000000 20 O 4.256944 4.749186 5.185397 2.364883 0.000000 21 C 4.645727 5.070196 5.523664 1.440749 1.437272 22 H 5.507467 5.783383 6.435264 2.038387 2.169103 23 H 5.089395 5.686461 5.824968 2.064446 1.973887 21 22 23 21 C 0.000000 22 H 1.080573 0.000000 23 H 1.091817 1.785207 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602394 -0.683594 1.510223 2 6 0 0.761123 -1.280730 0.122575 3 6 0 0.792885 1.282810 0.084579 4 6 0 0.620969 0.732996 1.489542 5 1 0 -0.271659 -1.069058 2.063453 6 1 0 -0.241317 1.158659 2.031633 7 6 0 -0.413780 -0.764845 -0.736015 8 1 0 -0.350705 -1.184631 -1.770634 9 6 0 -0.394539 0.777351 -0.757775 10 1 0 -0.323233 1.168690 -1.800805 11 1 0 0.822280 2.401647 0.095113 12 1 0 0.758565 -2.399027 0.168024 13 6 0 2.100573 0.739650 -0.519157 14 1 0 2.231346 1.125100 -1.556192 15 1 0 2.962974 1.112426 0.079219 16 6 0 2.082348 -0.792285 -0.496023 17 1 0 2.203661 -1.212405 -1.520622 18 1 0 2.935048 -1.168270 0.114163 19 8 0 -1.675617 -1.181857 -0.179373 20 8 0 -1.676399 1.182985 -0.193218 21 6 0 -2.462411 0.003782 0.046398 22 1 0 -3.383697 -0.118150 -0.504968 23 1 0 -2.664497 0.085185 1.116258 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0809091 1.1517195 1.0319735 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9600826656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\endo_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001273 0.002520 -0.002515 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.457660828214E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9988 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 -0.005155600 0.073656328 -0.045842667 2 6 -0.010515346 -0.026033303 0.020375340 3 6 -0.025979680 0.014588875 0.018748968 4 6 0.042938628 -0.060634351 -0.045089880 5 1 -0.006818555 -0.017742654 0.026475263 6 1 -0.016521328 0.009474613 0.026270790 7 6 0.014547104 -0.003048486 0.006437278 8 1 -0.003668457 -0.003449850 -0.003506301 9 6 0.007155797 0.003358920 -0.005909642 10 1 -0.005964506 0.000555879 -0.005413320 11 1 0.000923738 -0.002556635 -0.001944909 12 1 -0.000778077 0.002782960 -0.002197058 13 6 0.004607419 0.007639409 0.003817210 14 1 -0.003823311 -0.003231895 0.001527574 15 1 0.002327026 0.001189326 -0.003169440 16 6 0.007978339 -0.002848935 0.003972186 17 1 -0.005031757 0.000071990 0.001464692 18 1 0.002588705 0.000630755 -0.003137203 19 8 0.001395414 0.010035181 0.003864254 20 8 0.017422990 0.001647831 0.005605175 21 6 -0.019022374 -0.010485779 0.002716470 22 1 0.009494807 0.012669271 -0.002529243 23 1 -0.008100977 -0.008269449 -0.002535538 ------------------------------------------------------------------- Cartesian Forces: Max 0.073656328 RMS 0.017755957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041457732 RMS 0.006186590 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.82D-02 DEPred=-4.85D-02 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 5.0454D-01 1.4097D+00 Trust test= 9.95D-01 RLast= 4.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00488 0.00760 0.00779 0.01239 0.01672 Eigenvalues --- 0.02106 0.02513 0.02965 0.03252 0.03766 Eigenvalues --- 0.04414 0.04543 0.04651 0.04964 0.05065 Eigenvalues --- 0.05106 0.05214 0.05577 0.06547 0.06680 Eigenvalues --- 0.07243 0.07666 0.07864 0.07907 0.08205 Eigenvalues --- 0.08402 0.08839 0.09122 0.09829 0.09914 Eigenvalues --- 0.10580 0.11834 0.12055 0.12267 0.12824 Eigenvalues --- 0.16896 0.19129 0.21430 0.24613 0.25891 Eigenvalues --- 0.27407 0.27592 0.27828 0.29338 0.29497 Eigenvalues --- 0.29818 0.30094 0.31403 0.31461 0.31490 Eigenvalues --- 0.31581 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.32385 0.34919 0.37094 0.37266 Eigenvalues --- 0.37529 0.40241 0.41035 RFO step: Lambda=-2.23811436D-02 EMin= 4.87869670D-03 Quartic linear search produced a step of 1.00249. Iteration 1 RMS(Cart)= 0.04054626 RMS(Int)= 0.02688853 Iteration 2 RMS(Cart)= 0.02386806 RMS(Int)= 0.00602633 Iteration 3 RMS(Cart)= 0.00123150 RMS(Int)= 0.00587277 Iteration 4 RMS(Cart)= 0.00000380 RMS(Int)= 0.00587276 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00587276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87048 -0.00061 -0.01372 0.00604 -0.00499 2.86549 R2 2.67748 -0.04146 -0.20097 0.05460 -0.13999 2.53750 R3 2.08609 -0.00712 -0.03015 0.00950 -0.02065 2.06544 R4 2.91760 0.00492 0.03352 -0.01743 0.01494 2.93254 R5 2.11503 -0.00293 -0.00338 -0.01058 -0.01396 2.10106 R6 2.90728 0.00330 0.02320 -0.01314 0.00889 2.91617 R7 2.86951 -0.00090 -0.01469 0.00755 -0.00452 2.86498 R8 2.91228 0.00570 0.02819 -0.00662 0.02068 2.93296 R9 2.11512 -0.00274 -0.00331 -0.00967 -0.01297 2.10215 R10 2.90893 0.00395 0.02484 -0.01441 0.00930 2.91823 R11 2.08606 -0.00714 -0.03016 0.00941 -0.02075 2.06532 R12 2.11331 -0.00350 -0.00285 -0.01454 -0.01738 2.09593 R13 2.91484 0.00645 0.03699 0.00050 0.03371 2.94856 R14 2.72277 -0.00155 0.00938 -0.01924 -0.00997 2.71280 R15 2.10952 -0.00396 -0.00664 -0.01096 -0.01760 2.09191 R16 2.75565 -0.00877 -0.01344 -0.02224 -0.03599 2.71966 R17 2.10526 -0.00497 -0.01094 -0.00954 -0.02048 2.08478 R18 2.10495 -0.00368 -0.01123 -0.00209 -0.01332 2.09163 R19 2.89547 0.00285 0.01756 0.00047 0.01468 2.91015 R20 2.10518 -0.00499 -0.01101 -0.00953 -0.02054 2.08464 R21 2.10498 -0.00372 -0.01120 -0.00231 -0.01351 2.09147 R22 2.72262 0.00209 0.02036 -0.02204 -0.00107 2.72155 R23 2.71605 0.00011 0.01320 -0.02184 -0.00805 2.70800 R24 2.04199 0.00691 0.02003 0.00120 0.02123 2.06322 R25 2.06324 0.01031 0.04133 -0.01596 0.02537 2.08860 A1 1.95879 0.00779 0.04123 0.00185 0.04076 1.99956 A2 1.98591 0.00605 0.07544 0.03368 0.07395 2.05985 A3 1.94637 0.00413 0.02210 0.14246 0.12988 2.07626 A4 1.87250 -0.00636 -0.03110 -0.00402 -0.03405 1.83845 A5 1.93419 0.00391 0.01659 0.01195 0.02710 1.96130 A6 1.90949 0.00138 0.00589 0.00400 0.01018 1.91967 A7 1.93339 0.00220 0.01576 0.01175 0.02727 1.96066 A8 1.90058 0.00062 -0.00295 -0.03143 -0.03440 1.86618 A9 1.91295 -0.00183 -0.00473 0.00669 0.00116 1.91411 A10 1.87521 -0.00580 -0.02839 -0.00792 -0.03514 1.84008 A11 1.93500 0.00410 0.01738 0.01193 0.02796 1.96296 A12 1.90848 0.00112 0.00495 0.00454 0.00966 1.91814 A13 1.93182 0.00201 0.01418 0.01555 0.02934 1.96117 A14 1.90122 0.00060 -0.00237 -0.03108 -0.03340 1.86782 A15 1.91144 -0.00210 -0.00621 0.00588 -0.00107 1.91037 A16 1.95735 0.00726 0.03980 0.00260 0.04018 1.99753 A17 1.94778 0.00457 0.02351 0.14031 0.12934 2.07712 A18 1.98578 0.00605 0.07528 0.03428 0.07459 2.06037 A19 1.92425 0.00197 0.01364 0.00325 0.01650 1.94075 A20 1.90968 -0.00146 -0.00800 0.01396 0.00548 1.91515 A21 1.93360 0.00299 0.01389 -0.01569 -0.00171 1.93189 A22 1.94073 0.00286 0.01647 0.00661 0.02215 1.96287 A23 1.87358 -0.00137 -0.00848 -0.00720 -0.01538 1.85820 A24 1.88152 -0.00507 -0.02771 -0.00170 -0.02913 1.85239 A25 1.90692 -0.00291 -0.01078 0.01479 0.00314 1.91006 A26 1.92465 0.00245 0.01397 0.00525 0.01853 1.94318 A27 1.95461 -0.00085 -0.00887 -0.01602 -0.02440 1.93021 A28 1.94387 0.00323 0.01956 0.00326 0.02260 1.96647 A29 1.83557 0.00067 0.00216 0.00317 0.00539 1.84097 A30 1.89692 -0.00264 -0.01624 -0.01085 -0.02688 1.87004 A31 1.92061 0.00106 0.00999 -0.00553 0.00444 1.92505 A32 1.90597 -0.00033 -0.00473 -0.00445 -0.00901 1.89696 A33 1.91427 -0.00099 -0.00340 0.01284 0.00867 1.92294 A34 1.86856 -0.00093 -0.00710 -0.00056 -0.00766 1.86090 A35 1.94054 0.00355 0.01624 -0.00924 0.00712 1.94766 A36 1.91314 -0.00243 -0.01124 0.00662 -0.00449 1.90865 A37 1.91104 -0.00169 -0.00665 0.01649 0.00903 1.92007 A38 1.92155 0.00130 0.01089 -0.00631 0.00468 1.92622 A39 1.90709 -0.00010 -0.00361 -0.00521 -0.00874 1.89835 A40 1.94107 0.00379 0.01675 -0.00963 0.00720 1.94827 A41 1.91414 -0.00231 -0.01022 0.00492 -0.00509 1.90905 A42 1.86834 -0.00104 -0.00729 -0.00070 -0.00800 1.86034 A43 1.87614 0.00561 0.03765 -0.00814 0.02954 1.90568 A44 1.89342 0.00548 0.03001 -0.01003 0.01989 1.91331 A45 1.92879 -0.00623 -0.03798 0.01856 -0.02118 1.90761 A46 1.86793 0.00615 0.02044 0.00081 0.01488 1.88281 A47 1.89229 -0.00080 0.00653 -0.00665 0.00037 1.89267 A48 2.06437 -0.01227 -0.06569 -0.04338 -0.11041 1.95396 A49 1.77564 0.00976 0.06674 0.00327 0.07068 1.84632 A50 1.92901 0.00395 0.01842 0.02994 0.05000 1.97901 D1 -1.04366 -0.00198 -0.00446 0.01274 0.00521 -1.03844 D2 3.12681 -0.00296 -0.01427 -0.00616 -0.02219 3.10462 D3 1.01554 -0.00409 -0.02258 -0.02476 -0.04869 0.96685 D4 1.18721 0.01579 0.11105 0.24138 0.35428 1.54149 D5 -0.92552 0.01481 0.10124 0.22247 0.32688 -0.59864 D6 -3.03678 0.01368 0.09293 0.20388 0.30038 -2.73640 D7 0.00136 0.00017 0.00044 0.00079 0.00126 0.00262 D8 2.25284 0.01838 0.14483 0.16832 0.32307 2.57591 D9 -2.25032 -0.01814 -0.14418 -0.16726 -0.32136 -2.57168 D10 0.00117 0.00007 0.00021 0.00027 0.00045 0.00162 D11 -3.13182 -0.00047 -0.00235 0.01140 0.01122 -3.12060 D12 1.01173 -0.00438 -0.02645 -0.00826 -0.03191 0.97982 D13 -1.06036 0.00096 0.00417 -0.00533 0.00148 -1.05888 D14 -1.01859 0.00160 0.00798 0.03042 0.03852 -0.98006 D15 3.12496 -0.00231 -0.01612 0.01077 -0.00460 3.12035 D16 1.05287 0.00303 0.01450 0.01369 0.02879 1.08166 D17 1.08639 0.00110 0.01002 0.02579 0.03420 1.12060 D18 -1.05325 -0.00280 -0.01408 0.00614 -0.00892 -1.06217 D19 -3.12534 0.00253 0.01654 0.00907 0.02447 -3.10087 D20 -0.98861 0.00946 0.05058 0.01540 0.06471 -0.92391 D21 -3.12782 0.00499 0.02702 0.02067 0.04644 -3.08137 D22 1.10815 0.00555 0.03163 0.02828 0.05858 1.16674 D23 1.05294 0.00294 0.01479 -0.00508 0.01075 1.06370 D24 -1.08626 -0.00153 -0.00877 0.00020 -0.00751 -1.09377 D25 -3.13347 -0.00097 -0.00416 0.00780 0.00463 -3.12884 D26 -3.11273 0.00490 0.02938 -0.00617 0.02342 -3.08931 D27 1.03125 0.00043 0.00583 -0.00089 0.00515 1.03641 D28 -1.01596 0.00099 0.01043 0.00672 0.01729 -0.99867 D29 1.04559 0.00234 0.00749 -0.01762 -0.00698 1.03860 D30 -1.18587 -0.01553 -0.10858 -0.24423 -0.35460 -1.54047 D31 -3.12460 0.00358 0.01755 0.00352 0.02284 -3.10177 D32 0.92713 -0.01430 -0.09853 -0.22309 -0.32478 0.60235 D33 -1.01536 0.00430 0.02390 0.02141 0.04661 -0.96875 D34 3.03637 -0.01357 -0.09218 -0.20520 -0.30101 2.73537 D35 -1.01480 0.00390 0.02446 0.00676 0.02864 -0.98617 D36 3.12638 0.00019 -0.00189 -0.01055 -0.01479 3.11160 D37 1.01165 0.00242 0.01499 0.01044 0.02296 1.03461 D38 -3.12980 0.00134 0.01239 -0.01210 -0.00033 -3.13013 D39 1.01139 -0.00237 -0.01396 -0.02941 -0.04375 0.96764 D40 -1.10334 -0.00014 0.00292 -0.00842 -0.00601 -1.10936 D41 1.05084 0.00231 0.01278 -0.00912 0.00479 1.05562 D42 -1.09116 -0.00140 -0.01356 -0.02644 -0.03863 -1.12980 D43 3.07729 0.00083 0.00332 -0.00545 -0.00089 3.07640 D44 3.12813 -0.00472 -0.02577 -0.02171 -0.04620 3.08193 D45 -1.10877 -0.00543 -0.03133 -0.02822 -0.05821 -1.16698 D46 0.98806 -0.00921 -0.05025 -0.01501 -0.06401 0.92405 D47 1.08351 0.00127 0.00698 0.00296 0.00877 1.09229 D48 3.12981 0.00056 0.00141 -0.00355 -0.00324 3.12657 D49 -1.05655 -0.00322 -0.01751 0.00967 -0.00904 -1.06559 D50 -1.03154 -0.00027 -0.00513 -0.00040 -0.00579 -1.03733 D51 1.01475 -0.00098 -0.01070 -0.00691 -0.01780 0.99695 D52 3.11158 -0.00476 -0.02961 0.00630 -0.02360 3.08798 D53 0.00093 0.00002 0.00003 0.00263 0.00260 0.00353 D54 2.13140 0.00325 0.02305 0.02145 0.04401 2.17542 D55 -2.10007 0.00215 0.01496 0.01206 0.02672 -2.07335 D56 -2.12885 -0.00336 -0.02243 -0.01527 -0.03758 -2.16643 D57 0.00162 -0.00013 0.00059 0.00355 0.00383 0.00545 D58 2.05333 -0.00123 -0.00750 -0.00584 -0.01346 2.03987 D59 2.10507 -0.00025 -0.00488 -0.00924 -0.01352 2.09155 D60 -2.04764 0.00298 0.01814 0.00958 0.02790 -2.01975 D61 0.00407 0.00188 0.01006 0.00019 0.01060 0.01467 D62 2.16164 -0.00638 -0.04063 -0.00147 -0.04214 2.11950 D63 -2.01966 -0.00308 -0.02120 -0.01118 -0.03263 -2.05229 D64 0.07259 -0.00321 -0.02187 -0.00824 -0.03015 0.04245 D65 -2.14900 0.00364 0.02224 -0.00310 0.01874 -2.13026 D66 -0.07977 0.00011 0.00583 0.00812 0.01293 -0.06684 D67 2.00352 0.00292 0.02179 0.00820 0.02864 2.03216 D68 0.00082 -0.00003 0.00004 -0.00016 -0.00018 0.00063 D69 2.12835 0.00295 0.02014 -0.00328 0.01685 2.14519 D70 -2.09163 0.00254 0.01508 -0.00694 0.00814 -2.08349 D71 -2.12738 -0.00305 -0.02081 0.00421 -0.01667 -2.14405 D72 0.00015 -0.00007 -0.00070 0.00109 0.00036 0.00051 D73 2.06336 -0.00048 -0.00576 -0.00258 -0.00835 2.05501 D74 2.09328 -0.00255 -0.01502 0.00638 -0.00871 2.08457 D75 -2.06238 0.00044 0.00509 0.00326 0.00832 -2.05406 D76 0.00083 0.00003 0.00003 -0.00040 -0.00039 0.00044 D77 -0.12647 0.00388 0.02968 0.01205 0.04064 -0.08583 D78 2.14350 -0.01174 -0.06993 -0.02982 -0.10093 2.04257 D79 -2.05859 -0.00409 -0.03414 0.00247 -0.03216 -2.09075 D80 0.13047 -0.00268 -0.02420 -0.01223 -0.03431 0.09616 D81 -2.03017 0.00427 0.04321 0.00514 0.04135 -1.98883 D82 2.13725 -0.00114 0.00344 -0.01067 -0.00655 2.13070 Item Value Threshold Converged? Maximum Force 0.041458 0.000450 NO RMS Force 0.006187 0.000300 NO Maximum Displacement 0.337597 0.001800 NO RMS Displacement 0.059516 0.001200 NO Predicted change in Energy=-4.909140D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.006564 -0.196357 -0.100246 2 6 0 -2.499015 -0.323895 0.001499 3 6 0 -3.376466 2.124134 -0.028839 4 6 0 -4.460229 1.067395 -0.114087 5 1 0 -4.549639 -0.959809 -0.663116 6 1 0 -5.361662 1.300699 -0.686326 7 6 0 -1.939645 0.416039 -1.242600 8 1 0 -0.832286 0.363412 -1.276227 9 6 0 -2.467678 1.884131 -1.263899 10 1 0 -1.651610 2.630388 -1.314567 11 1 0 -3.790311 3.156346 -0.001988 12 1 0 -2.166115 -1.383706 0.047943 13 6 0 -2.507232 1.885682 1.225080 14 1 0 -1.679345 2.613970 1.260986 15 1 0 -3.126111 2.065219 2.124999 16 6 0 -1.987958 0.436003 1.243577 17 1 0 -0.886394 0.399259 1.289756 18 1 0 -2.359550 -0.075658 2.151889 19 8 0 -2.413011 -0.195745 -2.451919 20 8 0 -3.226396 2.001821 -2.481169 21 6 0 -3.129493 0.782920 -3.228445 22 1 0 -2.593143 0.922398 -4.169147 23 1 0 -4.168030 0.429789 -3.363713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516351 0.000000 3 C 2.405576 2.600709 0.000000 4 C 1.342785 2.407366 1.516083 0.000000 5 H 1.092984 2.247479 3.359962 2.102138 0.000000 6 H 2.102607 3.362612 2.247518 1.092918 2.402044 7 C 2.439704 1.551831 2.540720 2.837455 3.006797 8 H 3.431080 2.209742 3.336011 3.874033 3.993186 9 C 2.837373 2.545112 1.552053 2.441185 3.575402 10 H 3.874386 3.343339 2.210095 3.431099 4.659665 11 H 3.361106 3.712080 1.112408 2.196604 4.237499 12 H 2.195224 1.111835 3.711574 3.361117 2.523188 13 C 2.887796 2.525757 1.544260 2.505425 3.979136 14 H 3.894462 3.299882 2.187191 3.466415 4.971182 15 H 3.292663 3.257355 2.169139 2.790883 4.353252 16 C 2.506094 1.543173 2.529186 2.890334 3.485108 17 H 3.467322 2.187031 3.303686 3.897368 4.368082 18 H 2.792729 2.169158 3.260180 3.294551 3.674570 19 O 2.840735 2.458268 3.490186 3.354413 2.889428 20 O 3.333084 3.478748 2.459961 2.828176 3.718541 21 C 3.393208 3.472043 3.478121 3.398677 3.410987 22 H 4.450318 4.353895 4.381771 4.466604 4.434280 23 H 3.326913 3.831228 3.823449 3.324454 3.061018 6 7 8 9 10 6 H 0.000000 7 C 3.578026 0.000000 8 H 4.662804 1.109118 0.000000 9 C 3.008177 1.560310 2.233214 0.000000 10 H 3.990896 2.234163 2.410797 1.106993 0.000000 11 H 2.526042 3.531765 4.263106 2.227175 2.563892 12 H 4.237535 2.226179 2.566115 3.534208 4.270140 13 C 3.484745 2.927704 3.373319 2.489293 2.781453 14 H 4.367627 3.341647 3.495708 2.743935 2.575755 15 H 3.672292 3.932965 4.441409 3.457015 3.784730 16 C 3.981721 2.486727 2.773132 2.935071 3.387116 17 H 4.974487 2.742708 2.566804 3.350591 3.513686 18 H 4.354595 3.455524 3.778531 3.939552 4.454232 19 O 3.748494 1.435551 2.047827 2.395885 3.140116 20 O 2.876178 2.388407 3.141342 1.439184 2.058157 21 C 3.422432 2.343911 3.043731 2.347361 3.043059 22 H 4.465183 3.041075 3.432502 3.062865 3.457217 23 H 3.058046 3.076525 3.935630 3.068473 3.920970 11 12 13 14 15 11 H 0.000000 12 H 4.822092 0.000000 13 C 2.183248 3.491548 0.000000 14 H 2.519018 4.205928 1.103218 0.000000 15 H 2.481087 4.138941 1.106842 1.772223 0.000000 16 C 3.492874 2.184633 1.539986 2.199792 2.174083 17 H 4.207477 2.521657 2.200170 2.352561 2.913654 18 H 4.139095 2.484954 2.174313 2.913844 2.274135 19 O 4.374429 2.778762 4.226290 4.713643 5.154478 20 O 2.792359 4.356879 3.777164 4.095342 4.607696 21 C 4.059539 4.044389 4.630029 5.060698 5.504875 22 H 4.877392 4.825382 5.480235 5.760451 6.419219 23 H 4.344880 4.351531 5.092631 5.687886 5.821184 16 17 18 19 20 16 C 0.000000 17 H 1.103143 0.000000 18 H 1.106756 1.771725 0.000000 19 O 3.773124 4.084693 4.605684 0.000000 20 O 4.226021 4.718442 5.150978 2.343448 0.000000 21 C 4.628437 5.058935 5.502541 1.440182 1.433014 22 H 5.468127 5.743369 6.403607 2.057077 2.101293 23 H 5.097046 5.694281 5.826486 2.074308 2.033923 21 22 23 21 C 0.000000 22 H 1.091809 0.000000 23 H 1.105241 1.836207 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562235 -0.651876 1.488844 2 6 0 0.769084 -1.298899 0.133154 3 6 0 0.777644 1.301605 0.101650 4 6 0 0.568416 0.690806 1.473384 5 1 0 -0.070761 -1.169890 2.213822 6 1 0 -0.058201 1.231970 2.186801 7 6 0 -0.398179 -0.783432 -0.750006 8 1 0 -0.352480 -1.218718 -1.769115 9 6 0 -0.396273 0.776779 -0.767456 10 1 0 -0.355259 1.191961 -1.792823 11 1 0 0.817528 2.412864 0.132665 12 1 0 0.795114 -2.408792 0.193460 13 6 0 2.080901 0.757356 -0.522891 14 1 0 2.208289 1.150371 -1.545829 15 1 0 2.939649 1.129023 0.068305 16 6 0 2.076337 -0.782505 -0.503876 17 1 0 2.201799 -1.201997 -1.516403 18 1 0 2.932462 -1.144924 0.096632 19 8 0 -1.663769 -1.174649 -0.196799 20 8 0 -1.659984 1.168792 -0.201231 21 6 0 -2.448882 0.003243 0.068332 22 1 0 -3.340873 -0.040130 -0.559775 23 1 0 -2.674932 0.036657 1.149693 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0712944 1.1647079 1.0438725 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.2969060684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\endo_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001891 -0.000129 -0.001918 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.899707467282E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 0.9976 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 0.005780373 0.000266565 -0.026442772 2 6 -0.005677424 -0.009442811 0.008488036 3 6 -0.010261288 0.004677105 0.008719563 4 6 0.005020083 0.002864569 -0.026697471 5 1 -0.000407740 -0.008477112 0.018705895 6 1 -0.005737891 0.006630147 0.018461745 7 6 0.008056218 0.003162322 0.005025449 8 1 -0.000647389 -0.001431422 -0.001802606 9 6 0.006648179 -0.000237800 0.003747004 10 1 -0.001322216 0.000994667 -0.002449436 11 1 0.000203369 -0.001953966 -0.003607475 12 1 -0.000813750 0.001400823 -0.003466808 13 6 -0.000068695 0.000950157 0.002463283 14 1 0.000277836 -0.000708059 0.000611076 15 1 0.000494299 0.001194812 0.000214877 16 6 0.000197920 -0.000512831 0.002666016 17 1 -0.000207361 0.000743520 0.000559845 18 1 0.001105008 -0.000617907 0.000271571 19 8 -0.000486651 0.002268543 -0.002366951 20 8 0.004449873 0.003067522 -0.001929724 21 6 -0.011385953 -0.007517821 -0.000684400 22 1 0.003686774 0.004693090 -0.000526170 23 1 0.001096426 -0.002014115 0.000039453 ------------------------------------------------------------------- Cartesian Forces: Max 0.026697471 RMS 0.006821678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010783114 RMS 0.002610949 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.42D-02 DEPred=-4.91D-02 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 8.4853D-01 3.0392D+00 Trust test= 9.00D-01 RLast= 1.01D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00486 0.00656 0.00763 0.01226 0.01428 Eigenvalues --- 0.01496 0.02074 0.02939 0.03279 0.03693 Eigenvalues --- 0.04295 0.04480 0.04631 0.04926 0.05013 Eigenvalues --- 0.05087 0.05179 0.05621 0.06731 0.06885 Eigenvalues --- 0.07509 0.07707 0.07967 0.08036 0.08205 Eigenvalues --- 0.08789 0.08836 0.09786 0.09937 0.10738 Eigenvalues --- 0.11635 0.11827 0.11880 0.12195 0.14195 Eigenvalues --- 0.16829 0.19126 0.21283 0.24677 0.25797 Eigenvalues --- 0.27284 0.27678 0.27882 0.29370 0.29468 Eigenvalues --- 0.29940 0.30722 0.31461 0.31467 0.31569 Eigenvalues --- 0.31581 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31771 0.34013 0.34934 0.36995 0.37406 Eigenvalues --- 0.37683 0.40262 0.40972 RFO step: Lambda=-1.68200718D-02 EMin= 4.85840189D-03 Quartic linear search produced a step of 0.71595. Iteration 1 RMS(Cart)= 0.04419426 RMS(Int)= 0.04302914 Iteration 2 RMS(Cart)= 0.03567281 RMS(Int)= 0.00972112 Iteration 3 RMS(Cart)= 0.00271706 RMS(Int)= 0.00925341 Iteration 4 RMS(Cart)= 0.00001494 RMS(Int)= 0.00925339 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00925339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86549 -0.00108 -0.00357 -0.00315 -0.00253 2.86296 R2 2.53750 0.01078 -0.10022 0.15392 0.06386 2.60136 R3 2.06544 -0.00351 -0.01478 -0.00111 -0.01589 2.04955 R4 2.93254 0.00444 0.01069 0.00972 0.01809 2.95063 R5 2.10106 -0.00172 -0.01000 0.00087 -0.00913 2.09193 R6 2.91617 0.00338 0.00637 0.01215 0.01725 2.93343 R7 2.86498 -0.00113 -0.00324 -0.00320 -0.00219 2.86279 R8 2.93296 0.00430 0.01480 0.00528 0.01784 2.95080 R9 2.10215 -0.00198 -0.00929 -0.00096 -0.01025 2.09190 R10 2.91823 0.00321 0.00666 0.00999 0.01544 2.93367 R11 2.06532 -0.00352 -0.01485 -0.00109 -0.01594 2.04937 R12 2.09593 -0.00052 -0.01245 0.00870 -0.00375 2.09218 R13 2.94856 0.00299 0.02414 -0.00769 0.00997 2.95853 R14 2.71280 0.00321 -0.00714 0.01857 0.01154 2.72433 R15 2.09191 -0.00019 -0.01260 0.01073 -0.00187 2.09004 R16 2.71966 0.00190 -0.02577 0.03218 0.00639 2.72606 R17 2.08478 -0.00024 -0.01466 0.01268 -0.00198 2.08280 R18 2.09163 0.00009 -0.00954 0.00977 0.00023 2.09186 R19 2.91015 0.00111 0.01051 0.00163 0.00862 2.91877 R20 2.08464 -0.00021 -0.01470 0.01287 -0.00184 2.08280 R21 2.09147 0.00014 -0.00968 0.01010 0.00043 2.09189 R22 2.72155 0.00053 -0.00077 -0.00059 -0.00147 2.72008 R23 2.70800 0.00275 -0.00576 0.01221 0.00630 2.71430 R24 2.06322 0.00286 0.01520 -0.00322 0.01198 2.07520 R25 2.08860 -0.00039 0.01816 -0.02059 -0.00243 2.08617 A1 1.99956 -0.00054 0.02919 -0.02495 0.00002 1.99958 A2 2.05985 -0.00027 0.05294 0.02265 0.01927 2.07912 A3 2.07626 0.00535 0.09299 0.07255 0.11349 2.18975 A4 1.83845 0.00072 -0.02438 0.03366 0.01309 1.85154 A5 1.96130 -0.00076 0.01940 -0.01691 -0.00050 1.96080 A6 1.91967 0.00054 0.00729 -0.01974 -0.01183 1.90784 A7 1.96066 0.00082 0.01952 -0.01467 0.00271 1.96337 A8 1.86618 -0.00196 -0.02463 0.00494 -0.01954 1.84664 A9 1.91411 0.00058 0.00083 0.01352 0.01440 1.92850 A10 1.84008 0.00065 -0.02516 0.03102 0.00971 1.84979 A11 1.96296 -0.00072 0.02001 -0.01788 -0.00083 1.96212 A12 1.91814 0.00061 0.00692 -0.01760 -0.01011 1.90803 A13 1.96117 0.00076 0.02101 -0.01643 0.00242 1.96359 A14 1.86782 -0.00188 -0.02391 0.00462 -0.01915 1.84868 A15 1.91037 0.00052 -0.00077 0.01687 0.01617 1.92654 A16 1.99753 -0.00042 0.02877 -0.02282 0.00173 1.99926 A17 2.07712 0.00527 0.09260 0.07196 0.11237 2.18948 A18 2.06037 -0.00026 0.05340 0.02228 0.01929 2.07966 A19 1.94075 0.00060 0.01181 0.00022 0.01158 1.95232 A20 1.91515 0.00023 0.00392 0.00254 0.00615 1.92130 A21 1.93189 0.00069 -0.00123 -0.00516 -0.00645 1.92543 A22 1.96287 0.00021 0.01586 -0.00384 0.01116 1.97403 A23 1.85820 -0.00042 -0.01101 -0.00226 -0.01302 1.84517 A24 1.85239 -0.00141 -0.02085 0.00855 -0.01178 1.84061 A25 1.91006 0.00030 0.00225 0.00809 0.00986 1.91992 A26 1.94318 0.00051 0.01327 -0.00164 0.01095 1.95413 A27 1.93021 -0.00020 -0.01747 0.00483 -0.01267 1.91753 A28 1.96647 0.00029 0.01618 -0.00533 0.01028 1.97676 A29 1.84097 -0.00032 0.00386 -0.00560 -0.00115 1.83981 A30 1.87004 -0.00066 -0.01924 -0.00056 -0.01968 1.85036 A31 1.92505 0.00035 0.00318 -0.00127 0.00219 1.92725 A32 1.89696 -0.00029 -0.00645 0.00866 0.00241 1.89937 A33 1.92294 0.00071 0.00621 0.00228 0.00746 1.93040 A34 1.86090 -0.00027 -0.00549 -0.00201 -0.00763 1.85327 A35 1.94766 -0.00051 0.00510 -0.01734 -0.01305 1.93461 A36 1.90865 -0.00002 -0.00321 0.01037 0.00847 1.91713 A37 1.92007 0.00075 0.00646 0.00411 0.00948 1.92955 A38 1.92622 0.00031 0.00335 -0.00235 0.00134 1.92756 A39 1.89835 -0.00029 -0.00626 0.00826 0.00218 1.90053 A40 1.94827 -0.00054 0.00515 -0.01816 -0.01385 1.93442 A41 1.90905 -0.00003 -0.00365 0.01057 0.00829 1.91734 A42 1.86034 -0.00025 -0.00573 -0.00179 -0.00765 1.85269 A43 1.90568 0.00220 0.02115 -0.00239 0.01855 1.92423 A44 1.91331 0.00147 0.01424 -0.00197 0.01189 1.92520 A45 1.90761 -0.00176 -0.01516 0.00262 -0.01452 1.89309 A46 1.88281 0.00115 0.01066 -0.01011 -0.00301 1.87981 A47 1.89267 -0.00036 0.00027 0.00079 0.00126 1.89393 A48 1.95396 -0.00479 -0.07905 0.01990 -0.05984 1.89412 A49 1.84632 0.00375 0.05060 -0.00715 0.04396 1.89028 A50 1.97901 0.00195 0.03580 -0.00596 0.03086 2.00987 D1 -1.03844 0.00059 0.00373 0.01630 0.01934 -1.01911 D2 3.10462 -0.00045 -0.01589 0.02196 0.00749 3.11210 D3 0.96685 -0.00105 -0.03486 0.03053 -0.00212 0.96473 D4 1.54149 0.01015 0.25365 0.16030 0.40742 1.94890 D5 -0.59864 0.00910 0.23403 0.16596 0.39557 -0.20307 D6 -2.73640 0.00850 0.21506 0.17453 0.38596 -2.35045 D7 0.00262 -0.00008 0.00090 -0.00299 -0.00206 0.00056 D8 2.57591 0.00769 0.23131 0.12644 0.37973 2.95564 D9 -2.57168 -0.00777 -0.23008 -0.13089 -0.38304 -2.95472 D10 0.00162 -0.00001 0.00032 -0.00146 -0.00126 0.00036 D11 -3.12060 0.00083 0.00803 0.00320 0.01374 -3.10686 D12 0.97982 -0.00004 -0.02285 0.00615 -0.01385 0.96598 D13 -1.05888 0.00113 0.00106 -0.00278 0.00066 -1.05822 D14 -0.98006 0.00085 0.02758 -0.00391 0.02356 -0.95650 D15 3.12035 -0.00002 -0.00330 -0.00097 -0.00402 3.11633 D16 1.08166 0.00116 0.02061 -0.00990 0.01048 1.09214 D17 1.12060 0.00077 0.02449 0.00729 0.03010 1.15070 D18 -1.06217 -0.00010 -0.00639 0.01023 0.00252 -1.05965 D19 -3.10087 0.00108 0.01752 0.00131 0.01702 -3.08385 D20 -0.92391 0.00031 0.04633 -0.04351 -0.00183 -0.92574 D21 -3.08137 0.00026 0.03325 -0.02171 0.00829 -3.07308 D22 1.16674 0.00055 0.04194 -0.02305 0.01550 1.18224 D23 1.06370 0.00038 0.00770 -0.01114 -0.00243 1.06127 D24 -1.09377 0.00033 -0.00538 0.01066 0.00770 -1.08607 D25 -3.12884 0.00063 0.00332 0.00931 0.01491 -3.11393 D26 -3.08931 0.00052 0.01677 -0.01800 -0.00289 -3.09220 D27 1.03641 0.00047 0.00369 0.00379 0.00724 1.04365 D28 -0.99867 0.00076 0.01238 0.00245 0.01445 -0.98422 D29 1.03860 -0.00046 -0.00500 -0.01357 -0.01780 1.02081 D30 -1.54047 -0.01006 -0.25388 -0.15903 -0.40647 -1.94694 D31 -3.10177 0.00049 0.01635 -0.02372 -0.00874 -3.11051 D32 0.60235 -0.00911 -0.23253 -0.16918 -0.39741 0.20493 D33 -0.96875 0.00111 0.03337 -0.02701 0.00415 -0.96460 D34 2.73537 -0.00850 -0.21551 -0.17247 -0.38452 2.35085 D35 -0.98617 -0.00005 0.02050 -0.00582 0.01186 -0.97431 D36 3.11160 -0.00100 -0.01059 -0.00369 -0.01696 3.09464 D37 1.03461 -0.00037 0.01644 -0.00509 0.00890 1.04351 D38 -3.13013 -0.00005 -0.00024 0.00528 0.00487 -3.12526 D39 0.96764 -0.00100 -0.03133 0.00741 -0.02394 0.94370 D40 -1.10936 -0.00037 -0.00430 0.00601 0.00192 -1.10744 D41 1.05562 0.00008 0.00343 -0.00880 -0.00395 1.05168 D42 -1.12980 -0.00086 -0.02766 -0.00667 -0.03276 -1.16255 D43 3.07640 -0.00024 -0.00064 -0.00807 -0.00690 3.06950 D44 3.08193 -0.00029 -0.03308 0.01959 -0.01024 3.07169 D45 -1.16698 -0.00059 -0.04168 0.02149 -0.01680 -1.18378 D46 0.92405 -0.00037 -0.04583 0.04088 -0.00032 0.92374 D47 1.09229 -0.00035 0.00628 -0.01055 -0.00672 1.08557 D48 3.12657 -0.00065 -0.00232 -0.00864 -0.01328 3.11329 D49 -1.06559 -0.00043 -0.00647 0.01075 0.00320 -1.06238 D50 -1.03733 -0.00043 -0.00414 -0.00330 -0.00723 -1.04456 D51 0.99695 -0.00073 -0.01274 -0.00139 -0.01379 0.98316 D52 3.08798 -0.00051 -0.01690 0.01800 0.00269 3.09068 D53 0.00353 0.00007 0.00186 0.00013 0.00195 0.00548 D54 2.17542 0.00116 0.03151 0.00025 0.03155 2.20697 D55 -2.07335 0.00033 0.01913 -0.00659 0.01249 -2.06086 D56 -2.16643 -0.00104 -0.02691 0.00070 -0.02621 -2.19264 D57 0.00545 0.00005 0.00274 0.00082 0.00340 0.00885 D58 2.03987 -0.00078 -0.00964 -0.00602 -0.01566 2.02421 D59 2.09155 0.00020 -0.00968 0.00028 -0.00924 2.08232 D60 -2.01975 0.00129 0.01997 0.00040 0.02037 -1.99937 D61 0.01467 0.00046 0.00759 -0.00643 0.00131 0.01598 D62 2.11950 -0.00162 -0.03017 0.00419 -0.02570 2.09380 D63 -2.05229 -0.00075 -0.02336 0.00012 -0.02330 -2.07560 D64 0.04245 -0.00143 -0.02158 -0.00113 -0.02273 0.01971 D65 -2.13026 0.00064 0.01342 0.00300 0.01611 -2.11415 D66 -0.06684 0.00071 0.00926 0.01187 0.02061 -0.04622 D67 2.03216 0.00056 0.02050 0.00250 0.02218 2.05434 D68 0.00063 0.00002 -0.00013 0.00099 0.00083 0.00146 D69 2.14519 0.00058 0.01206 -0.01165 -0.00038 2.14482 D70 -2.08349 -0.00007 0.00583 -0.01817 -0.01298 -2.09648 D71 -2.14405 -0.00057 -0.01193 0.01301 0.00184 -2.14221 D72 0.00051 -0.00001 0.00026 0.00038 0.00063 0.00114 D73 2.05501 -0.00066 -0.00598 -0.00614 -0.01198 2.04303 D74 2.08457 0.00009 -0.00623 0.01943 0.01381 2.09838 D75 -2.05406 0.00065 0.00596 0.00680 0.01260 -2.04145 D76 0.00044 0.00000 -0.00028 0.00028 0.00000 0.00044 D77 -0.08583 0.00203 0.02910 0.00845 0.03696 -0.04887 D78 2.04257 -0.00415 -0.07226 0.02803 -0.04465 1.99792 D79 -2.09075 -0.00129 -0.02303 0.01510 -0.00806 -2.09881 D80 0.09616 -0.00173 -0.02457 -0.01283 -0.03625 0.05991 D81 -1.98883 0.00101 0.02960 -0.01447 0.01112 -1.97770 D82 2.13070 -0.00102 -0.00469 -0.01443 -0.01853 2.11218 Item Value Threshold Converged? Maximum Force 0.010783 0.000450 NO RMS Force 0.002611 0.000300 NO Maximum Displacement 0.554466 0.001800 NO RMS Displacement 0.076943 0.001200 NO Predicted change in Energy=-2.230739D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.006935 -0.215090 -0.146848 2 6 0 -2.501854 -0.344867 -0.032152 3 6 0 -3.388349 2.137255 -0.065104 4 6 0 -4.469991 1.081162 -0.163661 5 1 0 -4.597368 -1.097145 -0.369705 6 1 0 -5.483828 1.383845 -0.401601 7 6 0 -1.907118 0.420169 -1.256488 8 1 0 -0.802264 0.355510 -1.285913 9 6 0 -2.437117 1.893142 -1.279119 10 1 0 -1.629576 2.647148 -1.330048 11 1 0 -3.801139 3.164284 -0.050057 12 1 0 -2.172335 -1.400923 0.008132 13 6 0 -2.533067 1.879626 1.204604 14 1 0 -1.696217 2.595020 1.256296 15 1 0 -3.156407 2.068761 2.099615 16 6 0 -2.014537 0.424857 1.224707 17 1 0 -0.914416 0.401659 1.287781 18 1 0 -2.385846 -0.094177 2.129220 19 8 0 -2.366009 -0.172314 -2.488053 20 8 0 -3.174992 2.016210 -2.512569 21 6 0 -3.095321 0.795323 -3.265014 22 1 0 -2.522595 0.987420 -4.182084 23 1 0 -4.120606 0.417562 -3.422496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515014 0.000000 3 C 2.433692 2.635885 0.000000 4 C 1.376580 2.434013 1.514924 0.000000 5 H 1.084573 2.251898 3.466389 2.191735 0.000000 6 H 2.191508 3.466571 2.252086 1.084481 2.634795 7 C 2.458472 1.561406 2.561606 2.863477 3.213420 8 H 3.448618 2.225096 3.369395 3.903619 4.165628 9 C 2.861993 2.562772 1.561495 2.456855 3.799412 10 H 3.904383 3.376027 2.225614 3.446843 4.873375 11 H 3.387018 3.742005 1.106983 2.190814 4.346946 12 H 2.189971 1.107004 3.742025 3.386662 2.473019 13 C 2.895953 2.545370 1.552429 2.502272 3.949804 14 H 3.899352 3.309393 2.195212 3.464370 4.969168 15 H 3.314509 3.286103 2.178186 2.797011 4.265779 16 C 2.502068 1.552303 2.546228 2.896127 3.395534 17 H 3.464421 2.195332 3.311032 3.900067 4.307878 18 H 2.796969 2.178952 3.286237 3.313969 3.484452 19 O 2.859320 2.465701 3.499996 3.376498 3.212736 20 O 3.356704 3.490024 2.459727 2.840546 4.038317 21 C 3.402195 3.479028 3.482251 3.404382 3.770994 22 H 4.464574 4.358595 4.361327 4.466415 4.815010 23 H 3.338119 3.833548 3.842607 3.344015 3.441100 6 7 8 9 10 6 H 0.000000 7 C 3.801626 0.000000 8 H 4.874067 1.107136 0.000000 9 C 3.211210 1.565586 2.244349 0.000000 10 H 4.160915 2.245413 2.436801 1.106003 0.000000 11 H 2.474872 3.545837 4.290664 2.233148 2.573226 12 H 4.346125 2.232930 2.576180 3.546545 4.297929 13 C 3.395980 2.928959 3.394301 2.485612 2.798186 14 H 4.308313 3.329945 3.503909 2.733111 2.587728 15 H 3.484548 3.942335 4.465313 3.458911 3.798465 16 C 3.949748 2.483523 2.788840 2.933186 3.407866 17 H 4.969731 2.731136 2.576550 3.336483 3.522316 18 H 4.264634 3.457854 3.791185 3.945737 4.478096 19 O 4.061491 1.441655 2.041822 2.394302 3.135710 20 O 3.191676 2.394283 3.145226 1.442568 2.045666 21 C 3.774979 2.363629 3.060782 2.362672 3.053156 22 H 4.818517 3.042975 3.427339 3.042177 3.418521 23 H 3.452229 3.096954 3.947180 3.099280 3.943935 11 12 13 14 15 11 H 0.000000 12 H 4.847422 0.000000 13 C 2.198300 3.510509 0.000000 14 H 2.541912 4.213331 1.102170 0.000000 15 H 2.497387 4.169101 1.106965 1.766435 0.000000 16 C 3.510189 2.199642 1.544549 2.193612 2.184434 17 H 4.213678 2.543455 2.193477 2.328742 2.909438 18 H 4.167718 2.500438 2.184603 2.910217 2.296289 19 O 4.374506 2.788894 4.227775 4.703924 5.166609 20 O 2.788206 4.363032 3.774664 4.089760 4.612521 21 C 4.055380 4.048318 4.633500 5.063462 5.514039 22 H 4.842216 4.835780 5.460086 5.730903 6.405526 23 H 4.361179 4.344174 5.105679 5.701760 5.843787 16 17 18 19 20 16 C 0.000000 17 H 1.102172 0.000000 18 H 1.106983 1.766063 0.000000 19 O 3.776868 4.085767 4.617977 0.000000 20 O 4.224487 4.707403 5.159718 2.333386 0.000000 21 C 4.632810 5.063523 5.512924 1.439404 1.436346 22 H 5.459669 5.731385 6.404772 2.058941 2.066716 23 H 5.102163 5.697949 5.838906 2.073583 2.068291 21 22 23 21 C 0.000000 22 H 1.098150 0.000000 23 H 1.103953 1.858858 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585705 -0.673763 1.482705 2 6 0 0.760763 -1.317093 0.122283 3 6 0 0.765688 1.318664 0.096814 4 6 0 0.588668 0.702751 1.469515 5 1 0 0.310919 -1.294347 2.328676 6 1 0 0.316866 1.340322 2.303617 7 6 0 -0.413029 -0.787714 -0.760870 8 1 0 -0.397052 -1.229673 -1.775841 9 6 0 -0.413347 0.777830 -0.772463 10 1 0 -0.406577 1.207057 -1.791756 11 1 0 0.794397 2.424752 0.130838 12 1 0 0.782853 -2.422416 0.179126 13 6 0 2.062412 0.763828 -0.551800 14 1 0 2.171737 1.145274 -1.580063 15 1 0 2.935254 1.144224 0.012837 16 6 0 2.060269 -0.780637 -0.535854 17 1 0 2.169682 -1.183342 -1.555972 18 1 0 2.931768 -1.151935 0.036892 19 8 0 -1.680646 -1.168030 -0.189138 20 8 0 -1.672942 1.165341 -0.185728 21 6 0 -2.458223 0.002668 0.121868 22 1 0 -3.343616 -0.002217 -0.527738 23 1 0 -2.670952 0.004600 1.205129 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0353171 1.1571761 1.0375000 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8455309928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\endo_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.001627 -0.010537 -0.000173 Ang= -1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.107931983236 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 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 -0.012424879 0.035930180 -0.006621036 2 6 -0.004320299 0.005480846 -0.001092200 3 6 0.000335120 -0.006837307 -0.000618501 4 6 0.013149612 -0.035943541 -0.005579023 5 1 0.001246676 0.003607000 0.006271332 6 1 0.003168194 -0.001795603 0.006305107 7 6 0.000231336 0.002833789 0.003077749 8 1 -0.000815978 -0.000803728 -0.000606790 9 6 0.000963663 -0.002499238 0.003570409 10 1 -0.000908300 0.000183996 -0.000784898 11 1 0.000620445 -0.000478035 -0.002988999 12 1 0.000318148 0.000764317 -0.002905076 13 6 -0.002279588 -0.001022420 0.000795261 14 1 0.000147867 0.000190020 -0.000194343 15 1 0.000461600 0.000117612 -0.000532485 16 6 -0.002411676 -0.000603858 0.000837348 17 1 0.000255852 -0.000078627 -0.000198627 18 1 0.000390882 0.000171566 -0.000603049 19 8 0.000695648 0.000122217 -0.000200161 20 8 0.001307707 0.001654626 -0.000367049 21 6 -0.002529128 -0.002352085 0.001954238 22 1 0.000457280 0.000749457 -0.000766826 23 1 0.001939819 0.000608815 0.001247618 ------------------------------------------------------------------- Cartesian Forces: Max 0.035943541 RMS 0.006906692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037550242 RMS 0.003468112 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.80D-02 DEPred=-2.23D-02 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 1.14D+00 DXNew= 1.4270D+00 3.4150D+00 Trust test= 8.05D-01 RLast= 1.14D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00465 0.00507 0.00761 0.01121 0.01198 Eigenvalues --- 0.01460 0.02039 0.02855 0.03283 0.03678 Eigenvalues --- 0.04189 0.04462 0.04639 0.04897 0.04929 Eigenvalues --- 0.05053 0.05201 0.05625 0.06594 0.06880 Eigenvalues --- 0.07660 0.07806 0.08062 0.08091 0.08308 Eigenvalues --- 0.08866 0.08929 0.09608 0.09969 0.10884 Eigenvalues --- 0.11326 0.11772 0.12236 0.15164 0.15584 Eigenvalues --- 0.16664 0.18852 0.21320 0.24719 0.25757 Eigenvalues --- 0.27229 0.27656 0.27801 0.29210 0.29463 Eigenvalues --- 0.29907 0.31021 0.31461 0.31494 0.31580 Eigenvalues --- 0.31581 0.31582 0.31582 0.31582 0.31592 Eigenvalues --- 0.31810 0.34843 0.36953 0.37246 0.37651 Eigenvalues --- 0.40079 0.40900 0.44915 RFO step: Lambda=-8.76888602D-03 EMin= 4.64545671D-03 Quartic linear search produced a step of 0.18558. Iteration 1 RMS(Cart)= 0.03785978 RMS(Int)= 0.00293905 Iteration 2 RMS(Cart)= 0.00213289 RMS(Int)= 0.00192004 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00192004 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00192004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86296 -0.00107 -0.00047 -0.00668 -0.00625 2.85672 R2 2.60136 -0.03755 0.01185 -0.11551 -0.10152 2.49983 R3 2.04955 -0.00490 -0.00295 -0.01848 -0.02143 2.02812 R4 2.95063 -0.00417 0.00336 -0.01415 -0.01129 2.93934 R5 2.09193 -0.00074 -0.00169 -0.00597 -0.00767 2.08427 R6 2.93343 -0.00279 0.00320 -0.00409 -0.00110 2.93233 R7 2.86279 -0.00101 -0.00041 -0.00644 -0.00595 2.85684 R8 2.95080 -0.00410 0.00331 -0.01175 -0.00898 2.94182 R9 2.09190 -0.00072 -0.00190 -0.00603 -0.00794 2.08396 R10 2.93367 -0.00278 0.00286 -0.00438 -0.00170 2.93197 R11 2.04937 -0.00485 -0.00296 -0.01832 -0.02128 2.02809 R12 2.09218 -0.00075 -0.00070 -0.00527 -0.00597 2.08622 R13 2.95853 -0.00545 0.00185 -0.02205 -0.02155 2.93698 R14 2.72433 -0.00078 0.00214 -0.00282 -0.00061 2.72373 R15 2.09004 -0.00050 -0.00035 -0.00349 -0.00384 2.08620 R16 2.72606 -0.00080 0.00119 -0.00423 -0.00301 2.72305 R17 2.08280 0.00023 -0.00037 -0.00087 -0.00124 2.08156 R18 2.09186 -0.00067 0.00004 -0.00235 -0.00230 2.08956 R19 2.91877 -0.00576 0.00160 -0.00725 -0.00623 2.91255 R20 2.08280 0.00025 -0.00034 -0.00077 -0.00111 2.08169 R21 2.09189 -0.00070 0.00008 -0.00244 -0.00236 2.08953 R22 2.72008 -0.00196 -0.00027 -0.00640 -0.00682 2.71326 R23 2.71430 -0.00104 0.00117 -0.00189 -0.00089 2.71341 R24 2.07520 0.00101 0.00222 0.00583 0.00805 2.08325 R25 2.08617 -0.00219 -0.00045 -0.00889 -0.00934 2.07683 A1 1.99958 0.00335 0.00000 0.00619 0.00516 2.00473 A2 2.07912 -0.00058 0.00358 -0.00984 -0.01717 2.06195 A3 2.18975 -0.00244 0.02106 0.01585 0.02625 2.21601 A4 1.85154 0.00050 0.00243 0.03074 0.03416 1.88570 A5 1.96080 0.00189 -0.00009 -0.00118 -0.00165 1.95915 A6 1.90784 -0.00224 -0.00220 -0.01370 -0.01589 1.89195 A7 1.96337 -0.00235 0.00050 -0.02572 -0.02577 1.93760 A8 1.84664 0.00330 -0.00363 0.00321 -0.00026 1.84637 A9 1.92850 -0.00100 0.00267 0.00740 0.01008 1.93858 A10 1.84979 0.00043 0.00180 0.02981 0.03258 1.88237 A11 1.96212 0.00186 -0.00015 -0.00155 -0.00206 1.96006 A12 1.90803 -0.00222 -0.00188 -0.01357 -0.01544 1.89260 A13 1.96359 -0.00232 0.00045 -0.02557 -0.02564 1.93795 A14 1.84868 0.00330 -0.00355 0.00304 -0.00036 1.84832 A15 1.92654 -0.00095 0.00300 0.00850 0.01150 1.93804 A16 1.99926 0.00334 0.00032 0.00637 0.00564 2.00491 A17 2.18948 -0.00240 0.02085 0.01532 0.02552 2.21500 A18 2.07966 -0.00061 0.00358 -0.00958 -0.01690 2.06276 A19 1.95232 0.00126 0.00215 0.00839 0.01056 1.96288 A20 1.92130 -0.00234 0.00114 -0.01082 -0.00986 1.91144 A21 1.92543 -0.00057 -0.00120 -0.00852 -0.00978 1.91565 A22 1.97403 0.00200 0.00207 0.01199 0.01405 1.98809 A23 1.84517 -0.00100 -0.00242 -0.00510 -0.00752 1.83765 A24 1.84061 0.00063 -0.00219 0.00348 0.00132 1.84193 A25 1.91992 -0.00225 0.00183 -0.00986 -0.00824 1.91168 A26 1.95413 0.00130 0.00203 0.00865 0.01068 1.96481 A27 1.91753 -0.00048 -0.00235 -0.00470 -0.00706 1.91048 A28 1.97676 0.00189 0.00191 0.00909 0.01102 1.98777 A29 1.83981 0.00056 -0.00021 0.00401 0.00388 1.84369 A30 1.85036 -0.00106 -0.00365 -0.00777 -0.01145 1.83891 A31 1.92725 0.00058 0.00041 0.00023 0.00069 1.92794 A32 1.89937 0.00077 0.00045 0.00545 0.00599 1.90537 A33 1.93040 -0.00245 0.00139 -0.01466 -0.01360 1.91681 A34 1.85327 -0.00041 -0.00142 0.00202 0.00054 1.85381 A35 1.93461 0.00160 -0.00242 0.00145 -0.00121 1.93340 A36 1.91713 0.00000 0.00157 0.00646 0.00842 1.92555 A37 1.92955 -0.00239 0.00176 -0.01375 -0.01234 1.91721 A38 1.92756 0.00053 0.00025 0.00010 0.00043 1.92799 A39 1.90053 0.00073 0.00040 0.00450 0.00501 1.90553 A40 1.93442 0.00160 -0.00257 0.00165 -0.00115 1.93327 A41 1.91734 0.00000 0.00154 0.00622 0.00816 1.92549 A42 1.85269 -0.00038 -0.00142 0.00214 0.00067 1.85335 A43 1.92423 -0.00041 0.00344 -0.00332 -0.00001 1.92422 A44 1.92520 -0.00060 0.00221 -0.00399 -0.00200 1.92320 A45 1.89309 -0.00021 -0.00269 0.00149 -0.00171 1.89138 A46 1.87981 0.00083 -0.00056 0.00451 0.00378 1.88359 A47 1.89393 -0.00063 0.00023 -0.00674 -0.00644 1.88749 A48 1.89412 -0.00010 -0.01111 -0.01329 -0.02436 1.86976 A49 1.89028 -0.00047 0.00816 0.00013 0.00838 1.89866 A50 2.00987 0.00055 0.00573 0.01349 0.01930 2.02917 D1 -1.01911 -0.00052 0.00359 0.01161 0.01578 -1.00333 D2 3.11210 0.00090 0.00139 0.02339 0.02558 3.13768 D3 0.96473 0.00250 -0.00039 0.02457 0.02515 0.98988 D4 1.94890 0.00112 0.07561 0.08447 0.15787 2.10678 D5 -0.20307 0.00255 0.07341 0.09625 0.16767 -0.03541 D6 -2.35045 0.00414 0.07163 0.09743 0.16724 -2.18320 D7 0.00056 0.00000 -0.00038 0.00036 -0.00003 0.00053 D8 2.95564 0.00200 0.07047 0.07491 0.15100 3.10664 D9 -2.95472 -0.00203 -0.07108 -0.07481 -0.15159 -3.10631 D10 0.00036 -0.00004 -0.00023 -0.00026 -0.00056 -0.00020 D11 -3.10686 -0.00126 0.00255 -0.00712 -0.00416 -3.11102 D12 0.96598 -0.00303 -0.00257 -0.02086 -0.02302 0.94295 D13 -1.05822 -0.00208 0.00012 -0.01371 -0.01329 -1.07151 D14 -0.95650 -0.00001 0.00437 -0.00341 0.00077 -0.95573 D15 3.11633 -0.00178 -0.00075 -0.01715 -0.01809 3.09824 D16 1.09214 -0.00084 0.00195 -0.01000 -0.00836 1.08378 D17 1.15070 -0.00045 0.00559 -0.00705 -0.00172 1.14898 D18 -1.05965 -0.00222 0.00047 -0.02079 -0.02058 -1.08023 D19 -3.08385 -0.00127 0.00316 -0.01365 -0.01085 -3.09470 D20 -0.92574 0.00091 -0.00034 -0.01207 -0.01346 -0.93920 D21 -3.07308 0.00015 0.00154 -0.00478 -0.00391 -3.07699 D22 1.18224 -0.00011 0.00288 -0.01005 -0.00789 1.17435 D23 1.06127 0.00212 -0.00045 0.01876 0.01846 1.07973 D24 -1.08607 0.00136 0.00143 0.02606 0.02801 -1.05806 D25 -3.11393 0.00110 0.00277 0.02078 0.02402 -3.08991 D26 -3.09220 0.00074 -0.00054 -0.00615 -0.00718 -3.09938 D27 1.04365 -0.00001 0.00134 0.00115 0.00237 1.04602 D28 -0.98422 -0.00028 0.00268 -0.00413 -0.00162 -0.98583 D29 1.02081 0.00048 -0.00330 -0.01324 -0.01710 1.00371 D30 -1.94694 -0.00114 -0.07543 -0.08547 -0.15876 -2.10570 D31 -3.11051 -0.00098 -0.00162 -0.02566 -0.02807 -3.13858 D32 0.20493 -0.00260 -0.07375 -0.09790 -0.16973 0.03520 D33 -0.96460 -0.00252 0.00077 -0.02559 -0.02581 -0.99040 D34 2.35085 -0.00414 -0.07136 -0.09783 -0.16747 2.18338 D35 -0.97431 0.00298 0.00220 0.02081 0.02263 -0.95169 D36 3.09464 0.00126 -0.00315 0.00994 0.00638 3.10102 D37 1.04351 0.00208 0.00165 0.01728 0.01861 1.06212 D38 -3.12526 0.00180 0.00090 0.01806 0.01917 -3.10609 D39 0.94370 0.00008 -0.00444 0.00720 0.00293 0.94662 D40 -1.10744 0.00090 0.00036 0.01454 0.01516 -1.09228 D41 1.05168 0.00216 -0.00073 0.02042 0.01996 1.07164 D42 -1.16255 0.00044 -0.00608 0.00956 0.00372 -1.15884 D43 3.06950 0.00126 -0.00128 0.01690 0.01595 3.08545 D44 3.07169 -0.00019 -0.00190 0.00417 0.00294 3.07462 D45 -1.18378 0.00009 -0.00312 0.00991 0.00750 -1.17628 D46 0.92374 -0.00093 -0.00006 0.01227 0.01325 0.93698 D47 1.08557 -0.00133 -0.00125 -0.02556 -0.02732 1.05825 D48 3.11329 -0.00104 -0.00246 -0.01983 -0.02275 3.09054 D49 -1.06238 -0.00207 0.00059 -0.01746 -0.01701 -1.07939 D50 -1.04456 -0.00002 -0.00134 -0.00136 -0.00259 -1.04714 D51 0.98316 0.00027 -0.00256 0.00438 0.00198 0.98514 D52 3.09068 -0.00076 0.00050 0.00675 0.00772 3.09840 D53 0.00548 0.00004 0.00036 0.00033 0.00068 0.00616 D54 2.20697 0.00141 0.00586 0.01092 0.01678 2.22375 D55 -2.06086 0.00144 0.00232 0.00865 0.01101 -2.04985 D56 -2.19264 -0.00130 -0.00486 -0.01136 -0.01625 -2.20889 D57 0.00885 0.00008 0.00063 -0.00077 -0.00015 0.00870 D58 2.02421 0.00010 -0.00291 -0.00304 -0.00593 2.01828 D59 2.08232 -0.00149 -0.00171 -0.01338 -0.01516 2.06716 D60 -1.99937 -0.00011 0.00378 -0.00280 0.00094 -1.99843 D61 0.01598 -0.00009 0.00024 -0.00507 -0.00483 0.01115 D62 2.09380 -0.00225 -0.00477 -0.02647 -0.03137 2.06243 D63 -2.07560 -0.00166 -0.00432 -0.02417 -0.02854 -2.10414 D64 0.01971 0.00045 -0.00422 -0.01121 -0.01545 0.00426 D65 -2.11415 0.00229 0.00299 0.03153 0.03465 -2.07951 D66 -0.04622 -0.00030 0.00383 0.01976 0.02353 -0.02269 D67 2.05434 0.00163 0.00412 0.02840 0.03248 2.08682 D68 0.00146 0.00001 0.00015 -0.00007 0.00009 0.00155 D69 2.14482 0.00014 -0.00007 -0.00834 -0.00860 2.13621 D70 -2.09648 0.00063 -0.00241 -0.00093 -0.00347 -2.09995 D71 -2.14221 -0.00013 0.00034 0.00884 0.00936 -2.13285 D72 0.00114 0.00000 0.00012 0.00056 0.00067 0.00181 D73 2.04303 0.00048 -0.00222 0.00798 0.00580 2.04883 D74 2.09838 -0.00059 0.00256 0.00155 0.00425 2.10263 D75 -2.04145 -0.00046 0.00234 -0.00673 -0.00445 -2.04590 D76 0.00044 0.00002 0.00000 0.00069 0.00069 0.00112 D77 -0.04887 -0.00064 0.00686 0.02376 0.03050 -0.01837 D78 1.99792 -0.00042 -0.00829 0.01129 0.00293 2.00086 D79 -2.09881 0.00038 -0.00150 0.02649 0.02502 -2.07379 D80 0.05991 0.00057 -0.00673 -0.02737 -0.03391 0.02599 D81 -1.97770 -0.00025 0.00206 -0.02632 -0.02450 -2.00220 D82 2.11218 -0.00056 -0.00344 -0.03449 -0.03790 2.07427 Item Value Threshold Converged? Maximum Force 0.037550 0.000450 NO RMS Force 0.003468 0.000300 NO Maximum Displacement 0.269521 0.001800 NO RMS Displacement 0.037965 0.001200 NO Predicted change in Energy=-4.963870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.020299 -0.191392 -0.152095 2 6 0 -2.517692 -0.328595 -0.059298 3 6 0 -3.390063 2.114429 -0.091317 4 6 0 -4.465126 1.054329 -0.168049 5 1 0 -4.606696 -1.087116 -0.227237 6 1 0 -5.485863 1.373123 -0.258976 7 6 0 -1.889347 0.431192 -1.262324 8 1 0 -0.788433 0.351630 -1.282982 9 6 0 -2.415746 1.893337 -1.285169 10 1 0 -1.617898 2.655160 -1.327756 11 1 0 -3.807162 3.135205 -0.104578 12 1 0 -2.194676 -1.383086 -0.045141 13 6 0 -2.552182 1.871638 1.191748 14 1 0 -1.714950 2.585404 1.245738 15 1 0 -3.182213 2.066992 2.079199 16 6 0 -2.035037 0.419869 1.211407 17 1 0 -0.935644 0.397699 1.277230 18 1 0 -2.408282 -0.108644 2.108070 19 8 0 -2.336364 -0.159389 -2.498784 20 8 0 -3.137642 2.026890 -2.525105 21 6 0 -3.075314 0.800588 -3.269438 22 1 0 -2.505076 1.008037 -4.189819 23 1 0 -4.096180 0.417135 -3.405882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511709 0.000000 3 C 2.391172 2.594306 0.000000 4 C 1.322856 2.390984 1.511774 0.000000 5 H 1.073233 2.228788 3.427617 2.146935 0.000000 6 H 2.146394 3.427208 2.229355 1.073220 2.612799 7 C 2.482172 1.555431 2.541001 2.867120 3.280343 8 H 3.466805 2.224959 3.360952 3.905757 4.214703 9 C 2.864357 2.539711 1.556746 2.480293 3.847412 10 H 3.905966 3.364730 2.227496 3.466164 4.914131 11 H 3.333757 3.696308 1.102784 2.183344 4.299104 12 H 2.182768 1.102947 3.696444 3.333324 2.436924 13 C 2.866596 2.531271 1.551530 2.485236 3.871533 14 H 3.870293 3.292249 2.194433 3.450573 4.900944 15 H 3.283498 3.279268 2.180962 2.778754 4.158990 16 C 2.484762 1.551723 2.530755 2.865445 3.309702 17 H 3.450376 2.194696 3.293061 3.870044 4.236121 18 H 2.777371 2.181246 3.277690 3.280828 3.353220 19 O 2.888532 2.452061 3.475115 3.381874 3.342905 20 O 3.366160 3.465956 2.448407 2.874683 4.139487 21 C 3.405121 3.448332 3.453359 3.408016 3.894039 22 H 4.476354 4.341422 4.336475 4.474212 4.950609 23 H 3.311071 3.774567 3.790217 3.320497 3.553474 6 7 8 9 10 6 H 0.000000 7 C 3.850827 0.000000 8 H 4.915067 1.103979 0.000000 9 C 3.278614 1.554182 2.241654 0.000000 10 H 4.212726 2.241428 2.448728 1.103970 0.000000 11 H 2.438608 3.511420 4.271961 2.207277 2.553327 12 H 4.298177 2.205985 2.553235 3.510198 4.276121 13 C 3.310529 2.921763 3.397870 2.480767 2.799052 14 H 4.237166 3.310803 3.498943 2.715799 2.576267 15 H 3.354895 3.938670 4.469554 3.454939 3.794782 16 C 3.870261 2.478043 2.789382 2.923857 3.408501 17 H 4.900600 2.712933 2.564854 3.315648 3.513908 18 H 4.155724 3.452575 3.786158 3.939804 4.479757 19 O 4.157485 1.441335 2.033570 2.385968 3.131962 20 O 3.328196 2.387280 3.141361 1.440975 2.034205 21 C 3.898899 2.360398 3.062254 2.359332 3.055099 22 H 4.946706 3.046654 3.439104 3.037881 3.419284 23 H 3.570454 3.076548 3.930927 3.082280 3.933096 11 12 13 14 15 11 H 0.000000 12 H 4.797771 0.000000 13 C 2.202734 3.500134 0.000000 14 H 2.550095 4.200646 1.101515 0.000000 15 H 2.510085 4.170263 1.105746 1.765296 0.000000 16 C 3.499328 2.203416 1.541253 2.189333 2.186800 17 H 4.201065 2.550495 2.189292 2.322577 2.911489 18 H 4.168361 2.511204 2.186749 2.912426 2.309372 19 O 4.330106 2.745520 4.218018 4.684174 5.160443 20 O 2.745098 4.320573 3.765881 4.068813 4.604694 21 C 4.000296 3.992499 4.617682 5.042119 5.497556 22 H 4.786383 4.795016 5.450622 5.714688 6.393785 23 H 4.286028 4.260410 5.063369 5.657668 5.800300 16 17 18 19 20 16 C 0.000000 17 H 1.101585 0.000000 18 H 1.105732 1.765034 0.000000 19 O 3.767208 4.065790 4.607695 0.000000 20 O 4.214235 4.686236 5.153521 2.328638 0.000000 21 C 4.615744 5.041101 5.494472 1.435796 1.435873 22 H 5.453450 5.720511 6.396855 2.061782 2.051700 23 H 5.056448 5.649859 5.790432 2.062076 2.070235 21 22 23 21 C 0.000000 22 H 1.102410 0.000000 23 H 1.099009 1.869581 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624179 -0.650571 1.476599 2 6 0 0.744051 -1.296427 0.115069 3 6 0 0.749929 1.297803 0.096118 4 6 0 0.627550 0.672245 1.466943 5 1 0 0.516950 -1.289477 2.332245 6 1 0 0.523361 1.323249 2.313784 7 6 0 -0.428540 -0.781161 -0.767483 8 1 0 -0.428844 -1.233396 -1.774584 9 6 0 -0.428788 0.773003 -0.774897 10 1 0 -0.438017 1.215287 -1.786357 11 1 0 0.751445 2.399805 0.137591 12 1 0 0.740773 -2.397819 0.173524 13 6 0 2.043752 0.763749 -0.573251 14 1 0 2.130757 1.145991 -1.602647 15 1 0 2.922553 1.150640 -0.024892 16 6 0 2.040865 -0.777451 -0.560788 17 1 0 2.128273 -1.176509 -1.583824 18 1 0 2.917614 -1.158642 -0.005227 19 8 0 -1.686826 -1.164584 -0.178290 20 8 0 -1.679647 1.164042 -0.175854 21 6 0 -2.450209 0.001687 0.166048 22 1 0 -3.353987 0.014085 -0.465093 23 1 0 -2.615830 -0.006131 1.252478 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0528226 1.1586311 1.0465046 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7600451020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\endo_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.001023 -0.008758 0.000100 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.111437836518 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9970 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 0.007308257 -0.021377646 0.000228981 2 6 0.004316645 0.000170117 -0.000602426 3 6 0.003838945 0.002340156 -0.001001927 4 6 -0.008010280 0.021091370 -0.000214131 5 1 -0.002646675 -0.002819533 0.000498712 6 1 -0.003837023 0.000612527 0.000454093 7 6 -0.000805724 -0.000327890 0.000868908 8 1 0.000881736 -0.000610525 0.000117041 9 6 -0.001280169 0.000271846 0.001890263 10 1 0.000200337 0.001005117 0.000232094 11 1 -0.000804524 0.002140278 -0.001283318 12 1 0.000766621 -0.002176381 -0.001145462 13 6 -0.001509453 0.000891431 0.001705489 14 1 0.000355584 0.000815179 0.000105134 15 1 0.000232187 0.000023682 -0.000231098 16 6 -0.000518824 -0.001673021 0.001932038 17 1 0.000771403 -0.000406224 0.000121306 18 1 0.000168301 0.000107479 -0.000242273 19 8 0.002161377 -0.001884860 -0.001312686 20 8 -0.000117036 0.002432766 -0.001254360 21 6 -0.000142818 0.000083642 -0.000479186 22 1 -0.001121273 -0.001254420 -0.000342121 23 1 -0.000207596 0.000544910 -0.000045071 ------------------------------------------------------------------- Cartesian Forces: Max 0.021377646 RMS 0.004079671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022235138 RMS 0.002127291 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.51D-03 DEPred=-4.96D-03 R= 7.06D-01 TightC=F SS= 1.41D+00 RLast= 5.02D-01 DXNew= 2.4000D+00 1.5060D+00 Trust test= 7.06D-01 RLast= 5.02D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.00497 0.00772 0.01055 0.01131 Eigenvalues --- 0.01426 0.02102 0.02865 0.03306 0.03674 Eigenvalues --- 0.04159 0.04505 0.04685 0.04895 0.04941 Eigenvalues --- 0.05061 0.05209 0.05633 0.06668 0.06893 Eigenvalues --- 0.07742 0.07746 0.07947 0.07958 0.08488 Eigenvalues --- 0.08834 0.08967 0.09584 0.09926 0.10726 Eigenvalues --- 0.11345 0.11753 0.12329 0.15874 0.15966 Eigenvalues --- 0.16583 0.18674 0.21247 0.24797 0.25671 Eigenvalues --- 0.27154 0.27583 0.27771 0.29200 0.29533 Eigenvalues --- 0.29941 0.31228 0.31461 0.31523 0.31574 Eigenvalues --- 0.31581 0.31582 0.31582 0.31582 0.31695 Eigenvalues --- 0.31812 0.34850 0.36957 0.37250 0.37688 Eigenvalues --- 0.40169 0.40867 0.62511 RFO step: Lambda=-1.36658104D-03 EMin= 4.43690788D-03 Quartic linear search produced a step of -0.19203. Iteration 1 RMS(Cart)= 0.01634821 RMS(Int)= 0.00029626 Iteration 2 RMS(Cart)= 0.00027250 RMS(Int)= 0.00015138 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85672 0.00251 0.00120 0.00634 0.00748 2.86420 R2 2.49983 0.02224 0.01950 0.01794 0.03731 2.53714 R3 2.02812 0.00376 0.00412 0.00470 0.00882 2.03693 R4 2.93934 0.00124 0.00217 -0.00612 -0.00393 2.93541 R5 2.08427 0.00229 0.00147 0.00560 0.00707 2.09134 R6 2.93233 0.00221 0.00021 0.00219 0.00241 2.93475 R7 2.85684 0.00251 0.00114 0.00637 0.00746 2.86430 R8 2.94182 0.00072 0.00172 -0.00760 -0.00583 2.93599 R9 2.08396 0.00230 0.00152 0.00562 0.00714 2.09110 R10 2.93197 0.00219 0.00033 0.00212 0.00246 2.93443 R11 2.02809 0.00379 0.00409 0.00485 0.00894 2.03703 R12 2.08622 0.00092 0.00115 0.00223 0.00337 2.08959 R13 2.93698 0.00437 0.00414 -0.00445 -0.00025 2.93672 R14 2.72373 0.00132 0.00012 0.00184 0.00196 2.72568 R15 2.08620 0.00083 0.00074 0.00242 0.00315 2.08936 R16 2.72305 0.00158 0.00058 0.00452 0.00507 2.72812 R17 2.08156 0.00080 0.00024 0.00357 0.00381 2.08537 R18 2.08956 -0.00031 0.00044 -0.00079 -0.00035 2.08921 R19 2.91255 0.00471 0.00120 0.00719 0.00843 2.92098 R20 2.08169 0.00079 0.00021 0.00355 0.00377 2.08546 R21 2.08953 -0.00030 0.00045 -0.00081 -0.00035 2.08918 R22 2.71326 0.00205 0.00131 0.00166 0.00300 2.71626 R23 2.71341 0.00220 0.00017 0.00345 0.00364 2.71704 R24 2.08325 -0.00053 -0.00155 -0.00155 -0.00310 2.08016 R25 2.07683 0.00001 0.00179 -0.00464 -0.00284 2.07398 A1 2.00473 -0.00220 -0.00099 -0.00434 -0.00527 1.99946 A2 2.06195 0.00176 0.00330 0.00830 0.01223 2.07418 A3 2.21601 0.00044 -0.00504 -0.00206 -0.00646 2.20954 A4 1.88570 0.00110 -0.00656 0.01359 0.00699 1.89269 A5 1.95915 -0.00116 0.00032 -0.00088 -0.00055 1.95860 A6 1.89195 -0.00004 0.00305 -0.01441 -0.01137 1.88059 A7 1.93760 0.00042 0.00495 -0.01418 -0.00922 1.92838 A8 1.84637 -0.00150 0.00005 0.00574 0.00577 1.85215 A9 1.93858 0.00116 -0.00193 0.01057 0.00867 1.94725 A10 1.88237 0.00119 -0.00626 0.01516 0.00886 1.89123 A11 1.96006 -0.00120 0.00040 -0.00131 -0.00089 1.95917 A12 1.89260 -0.00009 0.00296 -0.01452 -0.01155 1.88104 A13 1.93795 0.00033 0.00492 -0.01466 -0.00972 1.92822 A14 1.84832 -0.00148 0.00007 0.00436 0.00442 1.85274 A15 1.93804 0.00123 -0.00221 0.01134 0.00916 1.94720 A16 2.00491 -0.00221 -0.00108 -0.00437 -0.00539 1.99951 A17 2.21500 0.00054 -0.00490 -0.00139 -0.00566 2.20934 A18 2.06276 0.00166 0.00325 0.00770 0.01157 2.07433 A19 1.96288 -0.00087 -0.00203 -0.00307 -0.00512 1.95776 A20 1.91144 0.00135 0.00189 0.00158 0.00348 1.91492 A21 1.91565 -0.00024 0.00188 -0.00416 -0.00225 1.91340 A22 1.98809 -0.00063 -0.00270 0.00311 0.00043 1.98851 A23 1.83765 0.00028 0.00144 -0.00228 -0.00084 1.83681 A24 1.84193 0.00012 -0.00025 0.00485 0.00456 1.84649 A25 1.91168 0.00149 0.00158 0.00195 0.00353 1.91521 A26 1.96481 -0.00091 -0.00205 -0.00395 -0.00601 1.95879 A27 1.91048 0.00002 0.00136 0.00167 0.00307 1.91354 A28 1.98777 -0.00069 -0.00212 0.00237 0.00028 1.98805 A29 1.84369 -0.00018 -0.00075 0.00116 0.00034 1.84404 A30 1.83891 0.00026 0.00220 -0.00304 -0.00082 1.83809 A31 1.92794 -0.00051 -0.00013 -0.00252 -0.00264 1.92530 A32 1.90537 -0.00039 -0.00115 0.00102 -0.00014 1.90523 A33 1.91681 0.00127 0.00261 -0.00128 0.00132 1.91813 A34 1.85381 0.00010 -0.00010 -0.00064 -0.00075 1.85307 A35 1.93340 -0.00114 0.00023 0.00122 0.00150 1.93490 A36 1.92555 0.00063 -0.00162 0.00226 0.00060 1.92615 A37 1.91721 0.00116 0.00237 -0.00160 0.00076 1.91797 A38 1.92799 -0.00047 -0.00008 -0.00234 -0.00241 1.92558 A39 1.90553 -0.00038 -0.00096 0.00049 -0.00048 1.90506 A40 1.93327 -0.00113 0.00022 0.00155 0.00182 1.93509 A41 1.92549 0.00069 -0.00157 0.00229 0.00068 1.92618 A42 1.85335 0.00009 -0.00013 -0.00033 -0.00046 1.85289 A43 1.92422 -0.00046 0.00000 -0.00572 -0.00588 1.91834 A44 1.92320 -0.00041 0.00038 -0.00465 -0.00448 1.91872 A45 1.89138 0.00097 0.00033 0.00551 0.00570 1.89708 A46 1.88359 -0.00077 -0.00073 -0.00216 -0.00297 1.88062 A47 1.88749 0.00054 0.00124 0.00161 0.00292 1.89041 A48 1.86976 0.00064 0.00468 0.01301 0.01769 1.88744 A49 1.89866 -0.00053 -0.00161 -0.01009 -0.01165 1.88701 A50 2.02917 -0.00073 -0.00371 -0.00694 -0.01063 2.01854 D1 -1.00333 0.00122 -0.00303 0.01005 0.00687 -0.99645 D2 3.13768 0.00068 -0.00491 0.01906 0.01401 -3.13150 D3 0.98988 0.00001 -0.00483 0.01640 0.01138 1.00126 D4 2.10678 0.00110 -0.03032 0.07052 0.04050 2.14728 D5 -0.03541 0.00056 -0.03220 0.07953 0.04763 0.01223 D6 -2.18320 -0.00011 -0.03212 0.07687 0.04500 -2.13820 D7 0.00053 0.00004 0.00001 -0.00039 -0.00038 0.00015 D8 3.10664 -0.00010 -0.02900 0.06648 0.03675 -3.13979 D9 -3.10631 0.00015 0.02911 -0.06734 -0.03747 3.13941 D10 -0.00020 0.00001 0.00011 -0.00047 -0.00034 -0.00053 D11 -3.11102 0.00063 0.00080 0.00005 0.00082 -3.11020 D12 0.94295 0.00106 0.00442 -0.00297 0.00142 0.94437 D13 -1.07151 0.00029 0.00255 -0.00735 -0.00477 -1.07628 D14 -0.95573 0.00020 -0.00015 -0.00101 -0.00112 -0.95685 D15 3.09824 0.00062 0.00347 -0.00403 -0.00052 3.09772 D16 1.08378 -0.00015 0.00161 -0.00841 -0.00670 1.07707 D17 1.14898 0.00091 0.00033 0.00739 0.00772 1.15670 D18 -1.08023 0.00134 0.00395 0.00436 0.00832 -1.07191 D19 -3.09470 0.00056 0.00208 -0.00002 0.00213 -3.09256 D20 -0.93920 -0.00200 0.00258 -0.01626 -0.01359 -0.95279 D21 -3.07699 -0.00105 0.00075 -0.01558 -0.01479 -3.09177 D22 1.17435 -0.00067 0.00152 -0.01413 -0.01257 1.16178 D23 1.07973 -0.00151 -0.00354 -0.00449 -0.00804 1.07169 D24 -1.05806 -0.00055 -0.00538 -0.00382 -0.00923 -1.06729 D25 -3.08991 -0.00017 -0.00461 -0.00236 -0.00702 -3.09693 D26 -3.09938 -0.00128 0.00138 -0.01222 -0.01075 -3.11013 D27 1.04602 -0.00032 -0.00046 -0.01154 -0.01195 1.03407 D28 -0.98583 0.00006 0.00031 -0.01009 -0.00974 -0.99557 D29 1.00371 -0.00119 0.00328 -0.01031 -0.00688 0.99682 D30 -2.10570 -0.00105 0.03049 -0.07080 -0.04059 -2.14628 D31 -3.13858 -0.00072 0.00539 -0.01909 -0.01357 3.13104 D32 0.03520 -0.00057 0.03259 -0.07958 -0.04727 -0.01207 D33 -0.99040 -0.00002 0.00496 -0.01583 -0.01068 -1.00108 D34 2.18338 0.00012 0.03216 -0.07632 -0.04438 2.13900 D35 -0.95169 -0.00105 -0.00434 0.00773 0.00341 -0.94828 D36 3.10102 -0.00063 -0.00123 0.00606 0.00485 3.10587 D37 1.06212 -0.00042 -0.00357 0.01115 0.00754 1.06966 D38 -3.10609 -0.00058 -0.00368 0.00853 0.00482 -3.10127 D39 0.94662 -0.00016 -0.00056 0.00686 0.00626 0.95288 D40 -1.09228 0.00005 -0.00291 0.01195 0.00895 -1.08333 D41 1.07164 -0.00133 -0.00383 0.00034 -0.00350 1.06814 D42 -1.15884 -0.00091 -0.00071 -0.00133 -0.00206 -1.16089 D43 3.08545 -0.00070 -0.00306 0.00376 0.00063 3.08608 D44 3.07462 0.00108 -0.00056 0.01566 0.01505 3.08968 D45 -1.17628 0.00069 -0.00144 0.01404 0.01256 -1.16372 D46 0.93698 0.00201 -0.00254 0.01667 0.01403 0.95102 D47 1.05825 0.00050 0.00525 0.00283 0.00811 1.06636 D48 3.09054 0.00010 0.00437 0.00121 0.00561 3.09615 D49 -1.07939 0.00143 0.00327 0.00383 0.00709 -1.07230 D50 -1.04714 0.00032 0.00050 0.01153 0.01198 -1.03516 D51 0.98514 -0.00007 -0.00038 0.00990 0.00949 0.99463 D52 3.09840 0.00125 -0.00148 0.01253 0.01097 3.10937 D53 0.00616 -0.00001 -0.00013 -0.00329 -0.00343 0.00273 D54 2.22375 -0.00053 -0.00322 -0.00514 -0.00838 2.21537 D55 -2.04985 -0.00069 -0.00211 -0.00687 -0.00901 -2.05886 D56 -2.20889 0.00054 0.00312 -0.00288 0.00026 -2.20864 D57 0.00870 0.00001 0.00003 -0.00473 -0.00470 0.00400 D58 2.01828 -0.00014 0.00114 -0.00646 -0.00533 2.01295 D59 2.06716 0.00045 0.00291 -0.00472 -0.00178 2.06537 D60 -1.99843 -0.00007 -0.00018 -0.00657 -0.00674 -2.00517 D61 0.01115 -0.00022 0.00093 -0.00830 -0.00737 0.00378 D62 2.06243 0.00116 0.00602 -0.01597 -0.00991 2.05252 D63 -2.10414 0.00015 0.00548 -0.02320 -0.01769 -2.12182 D64 0.00426 -0.00037 0.00297 -0.01841 -0.01539 -0.01113 D65 -2.07951 -0.00091 -0.00665 0.02842 0.02171 -2.05780 D66 -0.02269 0.00075 -0.00452 0.03219 0.02760 0.00490 D67 2.08682 0.00000 -0.00624 0.03398 0.02769 2.11450 D68 0.00155 0.00000 -0.00002 -0.00036 -0.00038 0.00117 D69 2.13621 -0.00056 0.00165 -0.00336 -0.00169 2.13453 D70 -2.09995 -0.00071 0.00067 -0.00140 -0.00071 -2.10066 D71 -2.13285 0.00055 -0.00180 0.00287 0.00105 -2.13180 D72 0.00181 -0.00002 -0.00013 -0.00013 -0.00026 0.00155 D73 2.04883 -0.00017 -0.00111 0.00183 0.00072 2.04955 D74 2.10263 0.00073 -0.00082 0.00151 0.00068 2.10330 D75 -2.04590 0.00017 0.00085 -0.00148 -0.00063 -2.04653 D76 0.00112 0.00002 -0.00013 0.00048 0.00035 0.00147 D77 -0.01837 0.00084 -0.00586 0.03872 0.03289 0.01452 D78 2.00086 0.00169 -0.00056 0.05572 0.05513 2.05599 D79 -2.07379 0.00064 -0.00480 0.04680 0.04200 -2.03179 D80 0.02599 -0.00099 0.00651 -0.04441 -0.03794 -0.01195 D81 -2.00220 -0.00091 0.00471 -0.05146 -0.04685 -2.04905 D82 2.07427 -0.00009 0.00728 -0.04498 -0.03775 2.03653 Item Value Threshold Converged? Maximum Force 0.022235 0.000450 NO RMS Force 0.002127 0.000300 NO Maximum Displacement 0.072080 0.001800 NO RMS Displacement 0.016355 0.001200 NO Predicted change in Energy=-8.923877D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.015625 -0.201384 -0.156283 2 6 0 -2.507880 -0.329754 -0.069809 3 6 0 -3.384931 2.120498 -0.101634 4 6 0 -4.468067 1.062577 -0.172595 5 1 0 -4.612403 -1.098128 -0.195941 6 1 0 -5.498052 1.375628 -0.228337 7 6 0 -1.880044 0.436007 -1.266611 8 1 0 -0.777327 0.355328 -1.281366 9 6 0 -2.405504 1.898381 -1.287062 10 1 0 -1.605944 2.661405 -1.317660 11 1 0 -3.798799 3.146400 -0.128400 12 1 0 -2.177125 -1.385858 -0.069281 13 6 0 -2.562073 1.870519 1.191309 14 1 0 -1.725889 2.587559 1.257836 15 1 0 -3.202650 2.061917 2.071815 16 6 0 -2.041982 0.415060 1.210816 17 1 0 -0.941413 0.391804 1.288861 18 1 0 -2.424915 -0.118380 2.100217 19 8 0 -2.320224 -0.156739 -2.505694 20 8 0 -3.115517 2.039790 -2.536078 21 6 0 -3.073876 0.802041 -3.266494 22 1 0 -2.535949 0.979010 -4.210429 23 1 0 -4.101695 0.430754 -3.367738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515669 0.000000 3 C 2.406637 2.602684 0.000000 4 C 1.342598 2.406550 1.515723 0.000000 5 H 1.077899 2.243953 3.446032 2.165647 0.000000 6 H 2.165583 3.445952 2.244140 1.077950 2.627716 7 C 2.489940 1.553352 2.541529 2.878771 3.311448 8 H 3.473085 2.220816 3.362617 3.918053 4.242463 9 C 2.877528 2.541017 1.553658 2.488929 3.878145 10 H 3.918025 3.364172 2.221732 3.472632 4.942786 11 H 3.354915 3.708578 1.106562 2.189108 4.322330 12 H 2.188751 1.106687 3.708689 3.354687 2.455486 13 C 2.867333 2.536642 1.552831 2.479076 3.865383 14 H 3.875671 3.299222 2.195159 3.448368 4.902012 15 H 3.278397 3.284715 2.181866 2.763574 4.137150 16 C 2.478756 1.553000 2.536643 2.866879 3.297843 17 H 3.448346 2.195552 3.300399 3.875961 4.230922 18 H 2.762072 2.181874 3.283649 3.276401 3.319240 19 O 2.897604 2.449221 3.478349 3.397544 3.387515 20 O 3.390647 3.473679 2.450636 2.893162 4.190876 21 C 3.401054 3.438038 3.442589 3.403506 3.925048 22 H 4.474245 4.342624 4.348098 4.477071 4.974160 23 H 3.274210 3.740983 3.746522 3.277555 3.557893 6 7 8 9 10 6 H 0.000000 7 C 3.879547 0.000000 8 H 4.943190 1.105763 0.000000 9 C 3.310290 1.554048 2.243213 0.000000 10 H 4.241267 2.242796 2.450697 1.105640 0.000000 11 H 2.456233 3.510467 4.271851 2.200301 2.541293 12 H 4.321997 2.200238 2.541715 3.510181 4.273762 13 C 3.298527 2.926493 3.405179 2.483468 2.799036 14 H 4.231630 3.320508 3.511434 2.722747 2.579344 15 H 3.321229 3.941822 4.476435 3.456045 3.794390 16 C 3.865006 2.482803 2.795334 2.927761 3.410189 17 H 4.902321 2.722760 2.575718 3.323961 3.519466 18 H 4.135020 3.455396 3.791312 3.942253 4.481049 19 O 4.199178 1.442370 2.035122 2.390784 3.140630 20 O 3.382788 2.389574 3.143064 1.443661 2.037096 21 C 3.928871 2.357700 3.068294 2.359413 3.067574 22 H 4.978797 3.064494 3.472915 3.067300 3.473251 23 H 3.563487 3.057858 3.925566 3.059445 3.925226 11 12 13 14 15 11 H 0.000000 12 H 4.814010 0.000000 13 C 2.213367 3.513014 0.000000 14 H 2.555564 4.213419 1.103529 0.000000 15 H 2.524370 4.186066 1.105561 1.766263 0.000000 16 C 3.512851 2.213644 1.545715 2.195878 2.191029 17 H 4.214390 2.555703 2.196053 2.331888 2.918130 18 H 4.184863 2.524802 2.191038 2.918964 2.315032 19 O 4.329947 2.732639 4.223280 4.695589 5.162819 20 O 2.736490 4.324435 3.772051 4.077365 4.608771 21 C 3.983612 3.976586 4.612547 5.047247 5.486476 22 H 4.791172 4.782307 5.474873 5.757216 6.409662 23 H 4.237900 4.228933 5.022775 5.629582 5.749584 16 17 18 19 20 16 C 0.000000 17 H 1.103577 0.000000 18 H 1.105545 1.766172 0.000000 19 O 3.770520 4.074391 4.607260 0.000000 20 O 4.222730 4.698164 5.160413 2.336269 0.000000 21 C 4.610951 5.046479 5.483604 1.437382 1.437798 22 H 5.472837 5.755827 6.406312 2.059753 2.065092 23 H 5.020541 5.627861 5.745579 2.064439 2.062329 21 22 23 21 C 0.000000 22 H 1.100771 0.000000 23 H 1.097505 1.860718 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633976 -0.666080 1.474021 2 6 0 0.738419 -1.301009 0.101721 3 6 0 0.743471 1.301654 0.092742 4 6 0 0.636686 0.676507 1.469406 5 1 0 0.568325 -1.305610 2.339213 6 1 0 0.573158 1.322087 2.330316 7 6 0 -0.434218 -0.777767 -0.772374 8 1 0 -0.435545 -1.228617 -1.782050 9 6 0 -0.432688 0.776276 -0.775868 10 1 0 -0.437173 1.222074 -1.787641 11 1 0 0.731513 2.407434 0.132584 12 1 0 0.722412 -2.406537 0.149778 13 6 0 2.042272 0.768406 -0.570619 14 1 0 2.134465 1.157136 -1.599290 15 1 0 2.917604 1.153907 -0.016139 16 6 0 2.039863 -0.777295 -0.564445 17 1 0 2.132424 -1.174732 -1.589803 18 1 0 2.913155 -1.161097 -0.005620 19 8 0 -1.690750 -1.167838 -0.181273 20 8 0 -1.688200 1.168429 -0.180839 21 6 0 -2.442498 0.000793 0.186482 22 1 0 -3.375299 -0.002537 -0.397957 23 1 0 -2.565122 0.002844 1.277112 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407723 1.1572197 1.0437419 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2998874105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\endo_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001456 -0.002133 -0.000151 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.112329773658 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9970 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 0.000008870 0.001948482 0.000962744 2 6 -0.000394087 -0.000306378 -0.000230163 3 6 -0.000442956 -0.000139148 -0.000662532 4 6 0.001161582 -0.001456929 0.001045224 5 1 -0.000208106 0.000309221 -0.000401876 6 1 0.000063466 -0.000366514 -0.000374442 7 6 -0.000317562 -0.000595563 0.001005163 8 1 0.000186848 -0.000284962 -0.000203345 9 6 -0.000835632 -0.000034593 0.000285835 10 1 -0.000153919 0.000370341 -0.000245300 11 1 -0.000273477 0.000250546 -0.000225813 12 1 -0.000025142 -0.000318291 -0.000223690 13 6 -0.000067264 0.000122829 0.000734329 14 1 -0.000250011 -0.000273396 0.000094316 15 1 0.000363249 -0.000217362 -0.000316464 16 6 0.000004020 -0.000182427 0.000755190 17 1 -0.000406874 0.000063100 0.000064991 18 1 0.000145074 0.000393441 -0.000306989 19 8 0.001948467 0.001131173 -0.000994639 20 8 0.002670149 0.000373184 -0.000875364 21 6 -0.001727713 -0.000552595 0.000032996 22 1 -0.000281495 0.000290648 0.000250694 23 1 -0.001167487 -0.000524807 -0.000170865 ------------------------------------------------------------------- Cartesian Forces: Max 0.002670149 RMS 0.000713308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001879609 RMS 0.000349080 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -8.92D-04 DEPred=-8.92D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 2.5328D+00 5.6802D-01 Trust test= 9.99D-01 RLast= 1.89D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.00496 0.00764 0.00927 0.01075 Eigenvalues --- 0.01535 0.02095 0.02862 0.03298 0.03686 Eigenvalues --- 0.04165 0.04505 0.04657 0.04891 0.04933 Eigenvalues --- 0.05057 0.05198 0.05607 0.06804 0.06891 Eigenvalues --- 0.07749 0.07765 0.07968 0.07978 0.08535 Eigenvalues --- 0.08839 0.08891 0.09520 0.09928 0.10718 Eigenvalues --- 0.11462 0.11777 0.12264 0.15852 0.16003 Eigenvalues --- 0.16581 0.18586 0.21358 0.24830 0.25709 Eigenvalues --- 0.27180 0.27588 0.27815 0.29220 0.29630 Eigenvalues --- 0.30066 0.31224 0.31429 0.31462 0.31552 Eigenvalues --- 0.31581 0.31582 0.31582 0.31584 0.31593 Eigenvalues --- 0.31806 0.34869 0.36961 0.37220 0.37641 Eigenvalues --- 0.40033 0.40852 0.69627 RFO step: Lambda=-3.27131430D-04 EMin= 4.42547298D-03 Quartic linear search produced a step of 0.02228. Iteration 1 RMS(Cart)= 0.01467945 RMS(Int)= 0.00023008 Iteration 2 RMS(Cart)= 0.00028730 RMS(Int)= 0.00008348 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86420 -0.00039 0.00017 -0.00015 0.00001 2.86421 R2 2.53714 -0.00188 0.00083 0.00044 0.00127 2.53841 R3 2.03693 -0.00013 0.00020 0.00054 0.00074 2.03767 R4 2.93541 0.00048 -0.00009 0.00198 0.00188 2.93729 R5 2.09134 0.00030 0.00016 0.00163 0.00178 2.09312 R6 2.93475 0.00041 0.00005 0.00278 0.00285 2.93760 R7 2.86430 -0.00045 0.00017 -0.00018 -0.00001 2.86429 R8 2.93599 0.00032 -0.00013 0.00085 0.00070 2.93669 R9 2.09110 0.00034 0.00016 0.00178 0.00194 2.09304 R10 2.93443 0.00052 0.00005 0.00295 0.00301 2.93744 R11 2.03703 -0.00015 0.00020 0.00049 0.00069 2.03772 R12 2.08959 0.00021 0.00008 0.00072 0.00080 2.09039 R13 2.93672 0.00029 -0.00001 0.00202 0.00200 2.93872 R14 2.72568 0.00060 0.00004 0.00201 0.00208 2.72776 R15 2.08936 0.00015 0.00007 0.00053 0.00060 2.08996 R16 2.72812 0.00007 0.00011 0.00012 0.00023 2.72835 R17 2.08537 -0.00036 0.00008 -0.00112 -0.00103 2.08433 R18 2.08921 -0.00050 -0.00001 -0.00198 -0.00199 2.08722 R19 2.92098 -0.00009 0.00019 0.00247 0.00271 2.92368 R20 2.08546 -0.00040 0.00008 -0.00126 -0.00117 2.08429 R21 2.08918 -0.00049 -0.00001 -0.00194 -0.00195 2.08723 R22 2.71626 0.00048 0.00007 0.00167 0.00172 2.71798 R23 2.71704 0.00001 0.00008 0.00041 0.00046 2.71750 R24 2.08016 -0.00031 -0.00007 -0.00059 -0.00066 2.07949 R25 2.07398 0.00129 -0.00006 0.00368 0.00362 2.07760 A1 1.99946 0.00041 -0.00012 0.00158 0.00146 2.00092 A2 2.07418 0.00016 0.00027 0.00155 0.00180 2.07598 A3 2.20954 -0.00057 -0.00014 -0.00311 -0.00327 2.20627 A4 1.89269 -0.00003 0.00016 0.00099 0.00116 1.89384 A5 1.95860 0.00020 -0.00001 0.00021 0.00020 1.95880 A6 1.88059 -0.00051 -0.00025 -0.00604 -0.00630 1.87429 A7 1.92838 -0.00013 -0.00021 -0.00163 -0.00184 1.92654 A8 1.85215 0.00033 0.00013 0.00143 0.00153 1.85367 A9 1.94725 0.00014 0.00019 0.00495 0.00516 1.95241 A10 1.89123 0.00008 0.00020 0.00227 0.00248 1.89371 A11 1.95917 0.00018 -0.00002 -0.00014 -0.00016 1.95901 A12 1.88104 -0.00056 -0.00026 -0.00606 -0.00632 1.87473 A13 1.92822 -0.00019 -0.00022 -0.00158 -0.00179 1.92643 A14 1.85274 0.00034 0.00010 0.00061 0.00068 1.85342 A15 1.94720 0.00015 0.00020 0.00482 0.00505 1.95225 A16 1.99951 0.00037 -0.00012 0.00156 0.00144 2.00095 A17 2.20934 -0.00053 -0.00013 -0.00291 -0.00305 2.20629 A18 2.07433 0.00016 0.00026 0.00136 0.00161 2.07594 A19 1.95776 0.00005 -0.00011 0.00084 0.00071 1.95847 A20 1.91492 -0.00010 0.00008 0.00116 0.00124 1.91615 A21 1.91340 0.00048 -0.00005 0.00191 0.00197 1.91537 A22 1.98851 0.00018 0.00001 0.00178 0.00181 1.99032 A23 1.83681 -0.00017 -0.00002 -0.00324 -0.00323 1.83359 A24 1.84649 -0.00045 0.00010 -0.00281 -0.00286 1.84363 A25 1.91521 -0.00018 0.00008 0.00083 0.00092 1.91613 A26 1.95879 0.00006 -0.00013 0.00012 -0.00004 1.95876 A27 1.91354 0.00028 0.00007 0.00127 0.00144 1.91499 A28 1.98805 0.00022 0.00001 0.00265 0.00267 1.99072 A29 1.84404 -0.00010 0.00001 0.00007 -0.00008 1.84396 A30 1.83809 -0.00027 -0.00002 -0.00519 -0.00517 1.83292 A31 1.92530 0.00007 -0.00006 0.00091 0.00085 1.92615 A32 1.90523 0.00011 0.00000 0.00064 0.00064 1.90587 A33 1.91813 -0.00004 0.00003 0.00082 0.00084 1.91897 A34 1.85307 -0.00002 -0.00002 -0.00077 -0.00079 1.85228 A35 1.93490 0.00002 0.00003 -0.00008 -0.00004 1.93486 A36 1.92615 -0.00014 0.00001 -0.00156 -0.00156 1.92459 A37 1.91797 -0.00012 0.00002 0.00065 0.00065 1.91863 A38 1.92558 0.00011 -0.00005 0.00088 0.00083 1.92641 A39 1.90506 0.00013 -0.00001 0.00072 0.00071 1.90576 A40 1.93509 0.00002 0.00004 -0.00009 -0.00004 1.93505 A41 1.92618 -0.00011 0.00002 -0.00155 -0.00154 1.92463 A42 1.85289 -0.00003 -0.00001 -0.00063 -0.00064 1.85225 A43 1.91834 0.00063 -0.00013 0.00328 0.00261 1.92096 A44 1.91872 0.00076 -0.00010 0.00259 0.00189 1.92061 A45 1.89708 -0.00086 0.00013 -0.00397 -0.00433 1.89274 A46 1.88062 0.00015 -0.00007 -0.00260 -0.00258 1.87805 A47 1.89041 0.00049 0.00007 0.00654 0.00669 1.89710 A48 1.88744 -0.00050 0.00039 -0.00877 -0.00827 1.87917 A49 1.88701 0.00068 -0.00026 0.00799 0.00782 1.89484 A50 2.01854 -0.00004 -0.00024 0.00038 0.00015 2.01869 D1 -0.99645 0.00013 0.00015 0.00399 0.00418 -0.99227 D2 -3.13150 0.00019 0.00031 0.00523 0.00556 -3.12593 D3 1.00126 0.00024 0.00025 0.00307 0.00332 1.00458 D4 2.14728 -0.00015 0.00090 -0.00229 -0.00138 2.14590 D5 0.01223 -0.00009 0.00106 -0.00106 0.00001 0.01224 D6 -2.13820 -0.00004 0.00100 -0.00322 -0.00223 -2.14043 D7 0.00015 0.00004 -0.00001 -0.00077 -0.00078 -0.00064 D8 -3.13979 -0.00028 0.00082 -0.00546 -0.00465 3.13874 D9 3.13941 0.00035 -0.00083 0.00609 0.00526 -3.13851 D10 -0.00053 0.00003 -0.00001 0.00141 0.00140 0.00087 D11 -3.11020 -0.00023 0.00002 0.00197 0.00198 -3.10822 D12 0.94437 -0.00043 0.00003 -0.00195 -0.00195 0.94242 D13 -1.07628 -0.00011 -0.00011 -0.00031 -0.00034 -1.07661 D14 -0.95685 -0.00010 -0.00002 0.00184 0.00181 -0.95504 D15 3.09772 -0.00029 -0.00001 -0.00208 -0.00212 3.09560 D16 1.07707 0.00003 -0.00015 -0.00044 -0.00050 1.07657 D17 1.15670 0.00020 0.00017 0.00777 0.00794 1.16465 D18 -1.07191 0.00000 0.00019 0.00384 0.00401 -1.06790 D19 -3.09256 0.00032 0.00005 0.00548 0.00563 -3.08694 D20 -0.95279 0.00009 -0.00030 -0.00135 -0.00165 -0.95443 D21 -3.09177 0.00007 -0.00033 -0.00225 -0.00258 -3.09435 D22 1.16178 -0.00003 -0.00028 -0.00241 -0.00269 1.15908 D23 1.07169 -0.00002 -0.00018 -0.00239 -0.00256 1.06913 D24 -1.06729 -0.00004 -0.00021 -0.00329 -0.00350 -1.07079 D25 -3.09693 -0.00015 -0.00016 -0.00345 -0.00361 -3.10054 D26 -3.11013 0.00010 -0.00024 -0.00067 -0.00089 -3.11102 D27 1.03407 0.00008 -0.00027 -0.00157 -0.00182 1.03224 D28 -0.99557 -0.00002 -0.00022 -0.00173 -0.00193 -0.99750 D29 0.99682 -0.00008 -0.00015 -0.00323 -0.00342 0.99341 D30 -2.14628 0.00020 -0.00090 0.00106 0.00013 -2.14615 D31 3.13104 -0.00015 -0.00030 -0.00374 -0.00406 3.12698 D32 -0.01207 0.00014 -0.00105 0.00055 -0.00051 -0.01258 D33 -1.00108 -0.00023 -0.00024 -0.00198 -0.00222 -1.00330 D34 2.13900 0.00006 -0.00099 0.00230 0.00133 2.14033 D35 -0.94828 0.00039 0.00008 0.00553 0.00563 -0.94265 D36 3.10587 0.00020 0.00011 0.00126 0.00138 3.10725 D37 1.06966 0.00033 0.00017 0.00681 0.00688 1.07654 D38 -3.10127 0.00023 0.00011 0.00521 0.00534 -3.09593 D39 0.95288 0.00004 0.00014 0.00094 0.00109 0.95397 D40 -1.08333 0.00017 0.00020 0.00649 0.00659 -1.07674 D41 1.06814 -0.00004 -0.00008 -0.00009 -0.00015 1.06799 D42 -1.16089 -0.00024 -0.00005 -0.00436 -0.00440 -1.16530 D43 3.08608 -0.00011 0.00001 0.00119 0.00110 3.08718 D44 3.08968 -0.00002 0.00034 0.00297 0.00330 3.09298 D45 -1.16372 0.00007 0.00028 0.00293 0.00321 -1.16051 D46 0.95102 -0.00006 0.00031 0.00192 0.00222 0.95324 D47 1.06636 -0.00001 0.00018 0.00294 0.00313 1.06949 D48 3.09615 0.00008 0.00013 0.00290 0.00303 3.09918 D49 -1.07230 -0.00005 0.00016 0.00190 0.00205 -1.07025 D50 -1.03516 -0.00007 0.00027 0.00175 0.00200 -1.03316 D51 0.99463 0.00001 0.00021 0.00171 0.00191 0.99654 D52 3.10937 -0.00012 0.00024 0.00070 0.00092 3.11029 D53 0.00273 -0.00001 -0.00008 -0.00264 -0.00272 0.00002 D54 2.21537 0.00009 -0.00019 0.00027 0.00009 2.21546 D55 -2.05886 -0.00019 -0.00020 -0.00459 -0.00484 -2.06370 D56 -2.20864 -0.00014 0.00001 -0.00610 -0.00610 -2.21474 D57 0.00400 -0.00004 -0.00010 -0.00320 -0.00330 0.00070 D58 2.01295 -0.00032 -0.00012 -0.00806 -0.00823 2.00473 D59 2.06537 0.00025 -0.00004 -0.00136 -0.00135 2.06402 D60 -2.00517 0.00035 -0.00015 0.00155 0.00145 -2.00373 D61 0.00378 0.00008 -0.00016 -0.00331 -0.00348 0.00030 D62 2.05252 -0.00070 -0.00022 -0.03103 -0.03130 2.02122 D63 -2.12182 -0.00048 -0.00039 -0.03089 -0.03128 -2.15311 D64 -0.01113 -0.00058 -0.00034 -0.03181 -0.03218 -0.04330 D65 -2.05780 0.00058 0.00048 0.03559 0.03613 -2.02167 D66 0.00490 0.00046 0.00061 0.03725 0.03791 0.04281 D67 2.11450 0.00052 0.00062 0.03778 0.03840 2.15290 D68 0.00117 -0.00001 -0.00001 -0.00053 -0.00054 0.00064 D69 2.13453 0.00006 -0.00004 0.00095 0.00092 2.13545 D70 -2.10066 -0.00002 -0.00002 -0.00084 -0.00085 -2.10151 D71 -2.13180 -0.00009 0.00002 -0.00217 -0.00215 -2.13395 D72 0.00155 -0.00002 -0.00001 -0.00069 -0.00070 0.00086 D73 2.04955 -0.00010 0.00002 -0.00249 -0.00247 2.04708 D74 2.10330 0.00002 0.00002 -0.00020 -0.00019 2.10312 D75 -2.04653 0.00008 -0.00001 0.00128 0.00127 -2.04526 D76 0.00147 0.00000 0.00001 -0.00051 -0.00051 0.00096 D77 0.01452 0.00088 0.00073 0.05587 0.05655 0.07107 D78 2.05599 -0.00009 0.00123 0.04198 0.04315 2.09914 D79 -2.03179 0.00026 0.00094 0.04494 0.04593 -1.98586 D80 -0.01195 -0.00082 -0.00085 -0.05813 -0.05890 -0.07085 D81 -2.04905 -0.00027 -0.00104 -0.04814 -0.04914 -2.09819 D82 2.03653 -0.00033 -0.00084 -0.04812 -0.04900 1.98753 Item Value Threshold Converged? Maximum Force 0.001880 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.096067 0.001800 NO RMS Displacement 0.014666 0.001200 NO Predicted change in Energy=-1.670772D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.008857 -0.200964 -0.162691 2 6 0 -2.501425 -0.331050 -0.073234 3 6 0 -3.380716 2.123323 -0.108030 4 6 0 -4.461836 1.063492 -0.181069 5 1 0 -4.608139 -1.096234 -0.208058 6 1 0 -5.492846 1.373198 -0.243200 7 6 0 -1.868115 0.438093 -1.266271 8 1 0 -0.765176 0.354451 -1.279534 9 6 0 -2.392655 1.901917 -1.286894 10 1 0 -1.594162 2.666690 -1.312810 11 1 0 -3.796539 3.149368 -0.140875 12 1 0 -2.171090 -1.388269 -0.076851 13 6 0 -2.567793 1.869751 1.192393 14 1 0 -1.733208 2.586784 1.269196 15 1 0 -3.214902 2.057245 2.067627 16 6 0 -2.046435 0.413245 1.213432 17 1 0 -0.947258 0.390594 1.301795 18 1 0 -2.436417 -0.120094 2.098540 19 8 0 -2.303667 -0.148737 -2.511071 20 8 0 -3.091214 2.047705 -2.541992 21 6 0 -3.088897 0.799032 -3.255273 22 1 0 -2.584138 0.965718 -4.218786 23 1 0 -4.122400 0.429177 -3.316902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515676 0.000000 3 C 2.408290 2.607357 0.000000 4 C 1.343271 2.408233 1.515716 0.000000 5 H 1.078288 2.245423 3.447045 2.164844 0.000000 6 H 2.164877 3.447020 2.245451 1.078313 2.623363 7 C 2.491799 1.554349 2.543519 2.880309 3.313866 8 H 3.475239 2.222528 3.367845 3.921053 4.245104 9 C 2.880633 2.543805 1.554029 2.491448 3.880871 10 H 3.921347 3.368400 2.222278 3.474857 4.946123 11 H 3.357124 3.714189 1.107590 2.189775 4.323002 12 H 2.189623 1.107632 3.714223 3.357009 2.457988 13 C 2.863699 2.539633 1.554426 2.474641 3.862814 14 H 3.873037 3.302428 2.196778 3.445156 4.900217 15 H 3.271725 3.285769 2.182967 2.756632 4.130893 16 C 2.474281 1.554509 2.539869 2.863846 3.295677 17 H 3.445003 2.197023 3.303283 3.873491 4.229936 18 H 2.755407 2.182963 3.285358 3.271057 3.315059 19 O 2.902635 2.452631 3.478060 3.399427 3.392965 20 O 3.399950 3.478663 2.452285 2.901937 4.199127 21 C 3.377926 3.427474 3.426959 3.377222 3.896877 22 H 4.454535 4.344428 4.344295 4.454040 4.943093 23 H 3.218543 3.704982 3.703658 3.217300 3.496818 6 7 8 9 10 6 H 0.000000 7 C 3.880692 0.000000 8 H 4.945977 1.106185 0.000000 9 C 3.313612 1.555105 2.245750 0.000000 10 H 4.244635 2.245855 2.456578 1.105957 0.000000 11 H 2.458192 3.512314 4.277530 2.200087 2.541037 12 H 4.322897 2.200480 2.541675 3.512638 4.278217 13 C 3.295971 2.929884 3.414086 2.485673 2.803410 14 H 4.230250 3.326210 3.523694 2.727180 2.586982 15 H 3.316153 3.943395 4.483764 3.457315 3.798101 16 C 3.862775 2.486231 2.803562 2.930468 3.415328 17 H 4.900499 2.728589 2.587995 3.327850 3.526366 18 H 4.129822 3.457816 3.798634 3.943553 4.484737 19 O 4.198855 1.443469 2.033922 2.389919 3.140997 20 O 3.392233 2.390458 3.141872 1.443783 2.033518 21 C 3.896309 2.361506 3.082348 2.361276 3.081484 22 H 4.942864 3.083573 3.510195 3.083687 3.509709 23 H 3.495274 3.047453 3.927774 3.046623 3.926173 11 12 13 14 15 11 H 0.000000 12 H 4.820408 0.000000 13 C 2.219198 3.518955 0.000000 14 H 2.561667 4.219554 1.102982 0.000000 15 H 2.531505 4.190453 1.104508 1.764460 0.000000 16 C 3.519003 2.219420 1.547147 2.196700 2.190364 17 H 4.220253 2.561794 2.196818 2.332816 2.916578 18 H 4.189785 2.531994 2.190399 2.917106 2.312531 19 O 4.327123 2.734857 4.226074 4.700949 5.163447 20 O 2.734320 4.327756 3.775085 4.081659 4.611288 21 C 3.965389 3.965982 4.604315 5.050225 5.471036 22 H 4.782008 4.781996 5.486200 5.785316 6.411574 23 H 4.194373 4.196266 4.982549 5.603196 5.698009 16 17 18 19 20 16 C 0.000000 17 H 1.102956 0.000000 18 H 1.104514 1.764426 0.000000 19 O 3.775437 4.082729 4.611611 0.000000 20 O 4.226847 4.702899 5.163589 2.333569 0.000000 21 C 4.604876 5.051762 5.471182 1.438293 1.438041 22 H 5.486652 5.786792 6.411662 2.058388 2.058995 23 H 4.983354 5.604942 5.698355 2.071506 2.069653 21 22 23 21 C 0.000000 22 H 1.100420 0.000000 23 H 1.099418 1.862128 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631903 -0.671605 1.469572 2 6 0 0.738157 -1.303616 0.096056 3 6 0 0.737218 1.303741 0.095971 4 6 0 0.630968 0.671666 1.469503 5 1 0 0.562478 -1.311638 2.334582 6 1 0 0.561399 1.311725 2.334514 7 6 0 -0.432395 -0.777706 -0.781000 8 1 0 -0.433136 -1.228245 -1.791276 9 6 0 -0.432826 0.777399 -0.780937 10 1 0 -0.434524 1.228332 -1.790787 11 1 0 0.717916 2.410246 0.141009 12 1 0 0.719344 -2.410162 0.141333 13 6 0 2.043019 0.773995 -0.560149 14 1 0 2.143600 1.166484 -1.586017 15 1 0 2.913231 1.157366 0.001719 16 6 0 2.043962 -0.773152 -0.559675 17 1 0 2.145892 -1.166331 -1.585118 18 1 0 2.914089 -1.155164 0.003261 19 8 0 -1.693205 -1.167043 -0.195872 20 8 0 -1.693836 1.166525 -0.195322 21 6 0 -2.429829 -0.000398 0.210342 22 1 0 -3.383611 -0.001217 -0.338496 23 1 0 -2.511401 0.000811 1.306729 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0381116 1.1580493 1.0445409 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2631060547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\endo_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001434 0.000337 -0.000579 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.112621082240 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9970 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 -0.000342298 0.002456775 0.000070137 2 6 -0.000521022 0.000617996 0.000125851 3 6 -0.000079556 -0.000812866 0.000177056 4 6 0.001273202 -0.002083488 0.000321007 5 1 0.000046862 0.000336613 -0.000133600 6 1 0.000266685 -0.000237016 -0.000158054 7 6 -0.001281386 -0.000239237 0.000585771 8 1 -0.000199523 -0.000219679 -0.000136735 9 6 -0.001196945 -0.000573373 0.000396720 10 1 -0.000175972 0.000089100 -0.000102908 11 1 0.000128614 -0.000325947 0.000166296 12 1 -0.000085061 0.000383749 0.000148176 13 6 0.000104838 -0.000130832 -0.000293344 14 1 -0.000073267 -0.000187052 -0.000065884 15 1 -0.000011711 -0.000086092 -0.000030974 16 6 -0.000023493 0.000142787 -0.000397629 17 1 -0.000178433 0.000102399 -0.000089236 18 1 -0.000058975 0.000060377 -0.000031889 19 8 0.001737695 0.001179805 -0.000952301 20 8 0.002300374 0.000228002 -0.000766233 21 6 -0.001311371 -0.000481153 0.000810771 22 1 -0.000328639 -0.000088832 -0.000121521 23 1 0.000009383 -0.000132034 0.000478525 ------------------------------------------------------------------- Cartesian Forces: Max 0.002456775 RMS 0.000691147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002717006 RMS 0.000326190 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -2.91D-04 DEPred=-1.67D-04 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 2.5328D+00 4.6425D-01 Trust test= 1.74D+00 RLast= 1.55D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00108 0.00443 0.00500 0.00779 0.01074 Eigenvalues --- 0.01412 0.02124 0.02852 0.03295 0.03685 Eigenvalues --- 0.04154 0.04502 0.04744 0.04935 0.05043 Eigenvalues --- 0.05056 0.05197 0.05648 0.06902 0.07180 Eigenvalues --- 0.07765 0.07784 0.07978 0.07990 0.08578 Eigenvalues --- 0.08846 0.09436 0.09879 0.10116 0.10798 Eigenvalues --- 0.11466 0.11856 0.12736 0.15848 0.16002 Eigenvalues --- 0.16694 0.18600 0.21852 0.24880 0.25723 Eigenvalues --- 0.27191 0.27586 0.28292 0.29519 0.29628 Eigenvalues --- 0.30200 0.31274 0.31461 0.31533 0.31578 Eigenvalues --- 0.31581 0.31582 0.31582 0.31583 0.31753 Eigenvalues --- 0.33843 0.34865 0.36959 0.37433 0.38140 Eigenvalues --- 0.40738 0.47334 0.81597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.03907385D-04. DidBck=F Rises=F RFO-DIIS coefs: 4.48405 -3.48405 Iteration 1 RMS(Cart)= 0.06102873 RMS(Int)= 0.06917956 Iteration 2 RMS(Cart)= 0.06777717 RMS(Int)= 0.02093279 Iteration 3 RMS(Cart)= 0.02827976 RMS(Int)= 0.00862562 Iteration 4 RMS(Cart)= 0.00102659 RMS(Int)= 0.00857334 Iteration 5 RMS(Cart)= 0.00000643 RMS(Int)= 0.00857334 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.00857334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86421 -0.00060 0.00005 -0.00188 -0.00251 2.86170 R2 2.53841 -0.00272 0.00443 0.00948 0.01231 2.55072 R3 2.03767 -0.00030 0.00256 0.00511 0.00767 2.04534 R4 2.93729 -0.00049 0.00657 -0.00423 0.00155 2.93885 R5 2.09312 -0.00039 0.00622 0.00366 0.00988 2.10300 R6 2.93760 -0.00064 0.00994 0.00137 0.01294 2.95054 R7 2.86429 -0.00062 -0.00004 -0.00229 -0.00301 2.86128 R8 2.93669 -0.00034 0.00244 -0.00473 -0.00344 2.93325 R9 2.09304 -0.00036 0.00677 0.00450 0.01126 2.10430 R10 2.93744 -0.00058 0.01050 0.00211 0.01401 2.95145 R11 2.03772 -0.00031 0.00239 0.00492 0.00731 2.04502 R12 2.09039 -0.00018 0.00277 0.00131 0.00408 2.09447 R13 2.93872 -0.00072 0.00696 -0.00189 0.00520 2.94393 R14 2.72776 -0.00025 0.00724 0.00362 0.01290 2.74066 R15 2.08996 -0.00006 0.00209 0.00249 0.00458 2.09453 R16 2.72835 -0.00037 0.00080 -0.00015 0.00006 2.72841 R17 2.08433 -0.00018 -0.00360 -0.00195 -0.00555 2.07878 R18 2.08722 -0.00003 -0.00693 -0.00504 -0.01197 2.07525 R19 2.92368 -0.00089 0.00943 0.00389 0.01773 2.94141 R20 2.08429 -0.00019 -0.00409 -0.00232 -0.00641 2.07787 R21 2.08723 -0.00003 -0.00678 -0.00497 -0.01176 2.07547 R22 2.71798 -0.00051 0.00599 0.00124 0.00556 2.72353 R23 2.71750 -0.00031 0.00160 0.00187 0.00050 2.71801 R24 2.07949 -0.00006 -0.00231 -0.00312 -0.00543 2.07406 R25 2.07760 0.00001 0.01260 0.00553 0.01812 2.09572 A1 2.00092 0.00023 0.00510 0.00029 0.00611 2.00703 A2 2.07598 0.00004 0.00628 0.01294 0.01883 2.09482 A3 2.20627 -0.00027 -0.01139 -0.01316 -0.02494 2.18133 A4 1.89384 -0.00007 0.00403 0.00697 0.01299 1.90683 A5 1.95880 0.00015 0.00069 0.00113 0.00068 1.95948 A6 1.87429 -0.00002 -0.02193 -0.01659 -0.03871 1.83558 A7 1.92654 -0.00009 -0.00640 -0.00936 -0.01551 1.91103 A8 1.85367 0.00020 0.00532 0.00582 0.00795 1.86163 A9 1.95241 -0.00016 0.01799 0.01213 0.03250 1.98491 A10 1.89371 -0.00009 0.00863 0.01398 0.02431 1.91802 A11 1.95901 0.00013 -0.00057 -0.00083 -0.00255 1.95646 A12 1.87473 -0.00001 -0.02201 -0.01905 -0.04111 1.83362 A13 1.92643 -0.00006 -0.00624 -0.00848 -0.01425 1.91218 A14 1.85342 0.00019 0.00236 0.00211 0.00140 1.85482 A15 1.95225 -0.00016 0.01758 0.01244 0.03237 1.98462 A16 2.00095 0.00023 0.00502 0.00017 0.00593 2.00688 A17 2.20629 -0.00027 -0.01062 -0.01213 -0.02314 2.18315 A18 2.07594 0.00004 0.00560 0.01198 0.01720 2.09314 A19 1.95847 0.00005 0.00246 0.00004 -0.00049 1.95798 A20 1.91615 -0.00018 0.00432 0.00282 0.00723 1.92338 A21 1.91537 0.00029 0.00687 0.01326 0.03084 1.94621 A22 1.99032 0.00012 0.00631 0.00643 0.01651 2.00684 A23 1.83359 -0.00026 -0.01124 -0.01879 -0.02644 1.80715 A24 1.84363 0.00000 -0.00996 -0.00431 -0.02980 1.81383 A25 1.91613 -0.00020 0.00321 0.00220 0.00595 1.92207 A26 1.95876 0.00005 -0.00012 -0.00371 -0.00696 1.95179 A27 1.91499 0.00031 0.00502 0.02026 0.03588 1.95087 A28 1.99072 0.00012 0.00930 0.00749 0.02084 2.01156 A29 1.84396 -0.00006 -0.00027 -0.00343 -0.02050 1.82346 A30 1.83292 -0.00021 -0.01801 -0.02276 -0.03629 1.79663 A31 1.92615 0.00007 0.00296 0.00055 0.00372 1.92987 A32 1.90587 0.00006 0.00224 0.00251 0.00505 1.91092 A33 1.91897 -0.00017 0.00293 0.00019 0.00229 1.92125 A34 1.85228 0.00002 -0.00275 0.00113 -0.00178 1.85050 A35 1.93486 0.00011 -0.00014 -0.00111 -0.00009 1.93477 A36 1.92459 -0.00008 -0.00542 -0.00322 -0.00934 1.91525 A37 1.91863 -0.00010 0.00228 0.00121 0.00289 1.92151 A38 1.92641 0.00004 0.00288 0.00013 0.00316 1.92957 A39 1.90576 0.00005 0.00247 0.00191 0.00459 1.91035 A40 1.93505 0.00009 -0.00016 -0.00126 -0.00035 1.93470 A41 1.92463 -0.00011 -0.00537 -0.00363 -0.00975 1.91488 A42 1.85225 0.00004 -0.00223 0.00166 -0.00070 1.85155 A43 1.92096 0.00011 0.00911 -0.00369 -0.04884 1.87211 A44 1.92061 0.00015 0.00659 -0.00332 -0.05618 1.86444 A45 1.89274 -0.00024 -0.01509 -0.01499 -0.07856 1.81419 A46 1.87805 -0.00001 -0.00897 -0.01211 -0.00853 1.86952 A47 1.89710 0.00000 0.02329 0.01925 0.05024 1.94734 A48 1.87917 -0.00006 -0.02883 -0.01379 -0.02984 1.84933 A49 1.89484 0.00023 0.02726 0.02188 0.05740 1.95224 A50 2.01869 0.00006 0.00053 -0.00202 -0.00165 2.01705 D1 -0.99227 -0.00018 0.01456 0.00763 0.02528 -0.96699 D2 -3.12593 -0.00010 0.01939 0.01386 0.03542 -3.09051 D3 1.00458 0.00002 0.01157 0.00941 0.02103 1.02561 D4 2.14590 -0.00018 -0.00479 0.03019 0.02716 2.17306 D5 0.01224 -0.00010 0.00004 0.03643 0.03731 0.04955 D6 -2.14043 0.00002 -0.00778 0.03197 0.02292 -2.11752 D7 -0.00064 0.00001 -0.00273 0.00272 -0.00013 -0.00077 D8 3.13874 -0.00003 -0.01620 0.01425 -0.00345 3.13529 D9 -3.13851 0.00001 0.01833 -0.02188 -0.00222 -3.14074 D10 0.00087 -0.00003 0.00487 -0.01035 -0.00554 -0.00468 D11 -3.10822 -0.00005 0.00690 0.01094 0.01785 -3.09036 D12 0.94242 -0.00010 -0.00680 0.00011 -0.00977 0.93265 D13 -1.07661 -0.00016 -0.00117 -0.00388 0.00432 -1.07229 D14 -0.95504 0.00003 0.00631 0.01094 0.01721 -0.93783 D15 3.09560 -0.00002 -0.00739 0.00012 -0.01042 3.08518 D16 1.07657 -0.00008 -0.00176 -0.00387 0.00368 1.08024 D17 1.16465 -0.00010 0.02767 0.02386 0.05251 1.21715 D18 -1.06790 -0.00014 0.01397 0.01304 0.02488 -1.04302 D19 -3.08694 -0.00020 0.01960 0.00904 0.03897 -3.04796 D20 -0.95443 0.00019 -0.00574 -0.00787 -0.01261 -0.96705 D21 -3.09435 0.00012 -0.00899 -0.00718 -0.01626 -3.11061 D22 1.15908 0.00002 -0.00938 -0.01038 -0.01994 1.13914 D23 1.06913 0.00020 -0.00892 -0.00489 -0.01225 1.05688 D24 -1.07079 0.00012 -0.01218 -0.00420 -0.01589 -1.08668 D25 -3.10054 0.00003 -0.01257 -0.00740 -0.01957 -3.12011 D26 -3.11102 0.00012 -0.00310 -0.00564 -0.00690 -3.11792 D27 1.03224 0.00005 -0.00635 -0.00495 -0.01055 1.02170 D28 -0.99750 -0.00005 -0.00674 -0.00815 -0.01423 -1.01173 D29 0.99341 0.00012 -0.01190 -0.01529 -0.03060 0.96281 D30 -2.14615 0.00016 0.00047 -0.02585 -0.02741 -2.17356 D31 3.12698 0.00007 -0.01416 -0.01683 -0.03337 3.09361 D32 -0.01258 0.00011 -0.00179 -0.02740 -0.03018 -0.04276 D33 -1.00330 -0.00005 -0.00774 -0.01497 -0.02272 -1.02602 D34 2.14033 -0.00001 0.00463 -0.02554 -0.01953 2.12080 D35 -0.94265 0.00011 0.01962 0.01849 0.04151 -0.90114 D36 3.10725 0.00007 0.00481 0.00965 0.01433 3.12159 D37 1.07654 0.00010 0.02398 0.02719 0.04105 1.11759 D38 -3.09593 0.00004 0.01861 0.01570 0.03789 -3.05804 D39 0.95397 0.00000 0.00380 0.00686 0.01071 0.96469 D40 -1.07674 0.00004 0.02297 0.02440 0.03743 -1.03931 D41 1.06799 0.00015 -0.00053 0.00419 0.00607 1.07406 D42 -1.16530 0.00011 -0.01535 -0.00465 -0.02111 -1.18640 D43 3.08718 0.00014 0.00382 0.01289 0.00561 3.09279 D44 3.09298 -0.00011 0.01151 0.01353 0.02505 3.11803 D45 -1.16051 -0.00001 0.01118 0.01669 0.02802 -1.13249 D46 0.95324 -0.00018 0.00775 0.01443 0.02112 0.97436 D47 1.06949 -0.00010 0.01089 0.00547 0.01587 1.08535 D48 3.09918 0.00000 0.01057 0.00863 0.01883 3.11802 D49 -1.07025 -0.00017 0.00713 0.00637 0.01193 -1.05832 D50 -1.03316 -0.00006 0.00697 0.00735 0.01355 -1.01961 D51 0.99654 0.00004 0.00664 0.01051 0.01651 1.01305 D52 3.11029 -0.00013 0.00321 0.00825 0.00961 3.11990 D53 0.00002 0.00000 -0.00946 -0.01211 -0.02175 -0.02173 D54 2.21546 0.00000 0.00030 -0.00939 -0.00938 2.20608 D55 -2.06370 -0.00023 -0.01686 -0.03521 -0.05553 -2.11923 D56 -2.21474 -0.00001 -0.02126 -0.01954 -0.04058 -2.25532 D57 0.00070 -0.00001 -0.01150 -0.01682 -0.02821 -0.02751 D58 2.00473 -0.00024 -0.02866 -0.04264 -0.07436 1.93037 D59 2.06402 0.00024 -0.00471 0.00257 0.00144 2.06546 D60 -2.00373 0.00025 0.00505 0.00528 0.01381 -1.98991 D61 0.00030 0.00001 -0.01211 -0.02054 -0.03234 -0.03204 D62 2.02122 -0.00048 -0.10905 -0.19845 -0.30590 1.71532 D63 -2.15311 -0.00042 -0.10900 -0.20228 -0.30601 -2.45912 D64 -0.04330 -0.00041 -0.11210 -0.20615 -0.31297 -0.35627 D65 -2.02167 0.00050 0.12588 0.22903 0.35303 -1.66864 D66 0.04281 0.00039 0.13207 0.24007 0.36666 0.40947 D67 2.15290 0.00039 0.13379 0.23590 0.36420 2.51710 D68 0.00064 0.00000 -0.00187 -0.00372 -0.00561 -0.00497 D69 2.13545 0.00004 0.00320 -0.00358 0.00013 2.13558 D70 -2.10151 0.00008 -0.00298 -0.00456 -0.00692 -2.10844 D71 -2.13395 -0.00004 -0.00750 -0.00381 -0.01181 -2.14576 D72 0.00086 0.00000 -0.00242 -0.00367 -0.00608 -0.00522 D73 2.04708 0.00003 -0.00860 -0.00464 -0.01313 2.03396 D74 2.10312 -0.00008 -0.00066 -0.00253 -0.00384 2.09927 D75 -2.04526 -0.00004 0.00442 -0.00239 0.00189 -2.04337 D76 0.00096 -0.00001 -0.00176 -0.00337 -0.00516 -0.00419 D77 0.07107 0.00066 0.19703 0.36043 0.54694 0.61801 D78 2.09914 0.00045 0.15034 0.33008 0.47179 2.57093 D79 -1.98586 0.00051 0.16001 0.33200 0.49714 -1.48872 D80 -0.07085 -0.00065 -0.20520 -0.37439 -0.56773 -0.63858 D81 -2.09819 -0.00048 -0.17120 -0.34511 -0.50791 -2.60610 D82 1.98753 -0.00066 -0.17072 -0.34764 -0.52267 1.46486 Item Value Threshold Converged? Maximum Force 0.002717 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 1.133509 0.001800 NO RMS Displacement 0.148767 0.001200 NO Predicted change in Energy=-1.636868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.958895 -0.199263 -0.253976 2 6 0 -2.456182 -0.334527 -0.124357 3 6 0 -3.348411 2.138020 -0.180253 4 6 0 -4.416853 1.070121 -0.283206 5 1 0 -4.578897 -1.084209 -0.316769 6 1 0 -5.456872 1.354185 -0.376920 7 6 0 -1.768973 0.459984 -1.271115 8 1 0 -0.666137 0.351079 -1.253216 9 6 0 -2.284748 1.929843 -1.291393 10 1 0 -1.496303 2.708148 -1.258206 11 1 0 -3.773148 3.164419 -0.258345 12 1 0 -2.123907 -1.396118 -0.157110 13 6 0 -2.625232 1.859080 1.175676 14 1 0 -1.806442 2.576905 1.331911 15 1 0 -3.328107 2.015761 2.004775 16 6 0 -2.093417 0.396552 1.206719 17 1 0 -1.006678 0.378740 1.373208 18 1 0 -2.539857 -0.142123 2.053341 19 8 0 -2.140294 -0.058194 -2.573793 20 8 0 -2.848198 2.096466 -2.610241 21 6 0 -3.193098 0.783154 -3.084564 22 1 0 -3.079060 0.816787 -4.175649 23 1 0 -4.188178 0.459627 -2.717075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514346 0.000000 3 C 2.416820 2.629199 0.000000 4 C 1.349784 2.417127 1.514125 0.000000 5 H 1.082347 2.259417 3.451883 2.160677 0.000000 6 H 2.161539 3.452489 2.258027 1.082180 2.592339 7 C 2.502985 1.555171 2.549590 2.891280 3.345292 8 H 3.484768 2.224553 3.396911 3.940281 4.271613 9 C 2.900361 2.553181 1.552207 2.510265 3.911204 10 H 3.940288 3.385978 2.217505 3.487601 4.977012 11 H 3.368810 3.740986 1.113550 2.191131 4.324752 12 H 2.192949 1.112858 3.740331 3.369842 2.479870 13 C 2.838898 2.555500 1.561838 2.441454 3.834990 14 H 3.854245 3.319536 2.203844 3.419539 4.879386 15 H 3.225862 3.288968 2.188540 2.704525 4.069872 16 C 2.443079 1.561358 2.555663 2.841113 3.269752 17 H 3.420146 2.202842 3.315421 3.853700 4.213905 18 H 2.709363 2.187782 3.292682 3.232971 3.265369 19 O 2.951061 2.485132 3.465824 3.420907 3.477592 20 O 3.472175 3.499003 2.481286 2.988169 4.286260 21 C 3.092541 3.248858 3.208552 3.070428 3.614992 22 H 4.145598 4.257518 4.216799 4.123710 4.555683 23 H 2.559993 3.217558 3.155579 2.519666 2.880548 6 7 8 9 10 6 H 0.000000 7 C 3.898689 0.000000 8 H 4.972450 1.108345 0.000000 9 C 3.351121 1.557858 2.261384 0.000000 10 H 4.277380 2.264676 2.498995 1.108379 0.000000 11 H 2.475062 3.515165 4.307919 2.192418 2.528225 12 H 4.326793 2.193650 2.525715 3.517739 4.295497 13 C 3.268586 2.945749 3.465781 2.491459 2.814103 14 H 4.211982 3.355369 3.596871 2.743937 2.611918 15 H 3.262176 3.947505 4.524572 3.458424 3.805515 16 C 3.838985 2.499789 2.844375 2.937371 3.431599 17 H 4.880437 2.753205 2.648553 3.337586 3.548269 18 H 4.080942 3.465372 3.832413 3.942761 4.492147 19 O 4.221463 1.450295 2.021031 2.370171 3.130198 20 O 3.513386 2.374039 3.106330 1.443814 2.007429 21 C 3.575203 2.328340 3.150565 2.314186 3.149650 22 H 4.513660 3.206236 3.818337 3.191984 3.820188 23 H 2.808227 2.818396 3.815684 2.795917 3.798728 11 12 13 14 15 11 H 0.000000 12 H 4.850643 0.000000 13 C 2.253450 3.553021 0.000000 14 H 2.596540 4.254748 1.100045 0.000000 15 H 2.576662 4.214826 1.098174 1.755874 0.000000 16 C 3.553730 2.252692 1.556528 2.202718 2.187051 17 H 4.251508 2.596189 2.202304 2.339499 2.909939 18 H 4.218782 2.575191 2.186870 2.907141 2.297860 19 O 4.291007 2.762366 4.239059 4.723317 5.164830 20 O 2.743623 4.329040 3.799899 4.105684 4.640603 21 C 3.740908 3.802944 4.430546 4.964435 5.238217 22 H 4.619351 4.685927 5.470742 5.920371 6.300571 23 H 3.678791 3.776033 4.422079 5.152652 5.045507 16 17 18 19 20 16 C 0.000000 17 H 1.099562 0.000000 18 H 1.098293 1.756279 0.000000 19 O 3.808052 4.129747 4.645111 0.000000 20 O 4.246008 4.712711 5.182215 2.268263 0.000000 21 C 4.446781 4.981537 5.261267 1.441232 1.438307 22 H 5.487984 5.939399 6.325390 2.052514 2.035038 23 H 4.448389 5.182558 5.082906 2.117192 2.118066 21 22 23 21 C 0.000000 22 H 1.097544 0.000000 23 H 1.109009 1.866854 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.609227 -0.711593 1.435355 2 6 0 0.720214 -1.315952 0.051275 3 6 0 0.681001 1.312154 0.116145 4 6 0 0.588561 0.637624 1.468565 5 1 0 0.551911 -1.354633 2.304083 6 1 0 0.508190 1.236591 2.366281 7 6 0 -0.432960 -0.772601 -0.839521 8 1 0 -0.428751 -1.224809 -1.851410 9 6 0 -0.443499 0.785028 -0.814975 10 1 0 -0.418089 1.273811 -1.809435 11 1 0 0.610501 2.420653 0.195229 12 1 0 0.680921 -2.427919 0.072230 13 6 0 2.027362 0.810576 -0.496286 14 1 0 2.175298 1.231638 -1.501731 15 1 0 2.865326 1.176462 0.111932 16 6 0 2.048486 -0.745237 -0.538482 17 1 0 2.201684 -1.106842 -1.565522 18 1 0 2.899216 -1.120210 0.046243 19 8 0 -1.732232 -1.138813 -0.309298 20 8 0 -1.754990 1.129315 -0.318935 21 6 0 -2.228162 -0.004597 0.428780 22 1 0 -3.320473 -0.002122 0.321762 23 1 0 -1.849341 0.000960 1.471069 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0202344 1.1812321 1.0739256 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.5520406943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\endo_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.009890 -0.002544 -0.003627 Ang= -1.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.111293517778 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9970 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 -0.005073517 0.006949811 -0.001763771 2 6 -0.002101769 0.003198652 0.001877713 3 6 -0.000514508 -0.002876746 0.004457271 4 6 0.001042761 -0.008655327 -0.002232216 5 1 0.002575072 0.000869386 0.000607612 6 1 0.002417554 0.000834110 0.000876250 7 6 0.001231576 -0.002583228 -0.000087383 8 1 -0.001848964 0.000897226 0.000391795 9 6 0.001546069 0.004855656 0.002483374 10 1 0.000292037 -0.001909835 0.000925746 11 1 0.002035906 -0.003176858 0.003033647 12 1 -0.000598394 0.003666575 0.002910320 13 6 0.002460898 -0.001711730 -0.004986971 14 1 0.000992871 0.000262190 -0.000626746 15 1 -0.002226306 0.000736733 0.001686645 16 6 0.000643746 0.002806753 -0.005601882 17 1 0.001156530 0.000393584 -0.000610235 18 1 -0.001185558 -0.001923494 0.001722100 19 8 -0.003391070 -0.002592538 0.003693050 20 8 -0.005852598 -0.000215278 0.003028757 21 6 0.000711012 -0.000205696 -0.009328208 22 1 -0.000325781 -0.001471377 -0.000880742 23 1 0.006012431 0.001851431 -0.001576126 ------------------------------------------------------------------- Cartesian Forces: Max 0.009328208 RMS 0.002988029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008294335 RMS 0.001810568 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 8 7 DE= 1.33D-03 DEPred=-1.64D-04 R=-8.11D+00 Trust test=-8.11D+00 RLast= 1.54D+00 DXMaxT set to 7.53D-01 ITU= -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.46710. Iteration 1 RMS(Cart)= 0.06179966 RMS(Int)= 0.00871318 Iteration 2 RMS(Cart)= 0.01121356 RMS(Int)= 0.00210175 Iteration 3 RMS(Cart)= 0.00017752 RMS(Int)= 0.00209665 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00209665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86170 -0.00041 0.00117 0.00000 0.00133 2.86303 R2 2.55072 -0.00829 -0.00575 0.00000 -0.00538 2.54534 R3 2.04534 -0.00222 -0.00358 0.00000 -0.00358 2.04176 R4 2.93885 -0.00183 -0.00073 0.00000 -0.00053 2.93832 R5 2.10300 -0.00376 -0.00461 0.00000 -0.00461 2.09838 R6 2.95054 -0.00445 -0.00604 0.00000 -0.00644 2.94410 R7 2.86128 -0.00015 0.00140 0.00000 0.00156 2.86284 R8 2.93325 -0.00043 0.00161 0.00000 0.00189 2.93514 R9 2.10430 -0.00392 -0.00526 0.00000 -0.00526 2.09904 R10 2.95145 -0.00474 -0.00654 0.00000 -0.00688 2.94456 R11 2.04502 -0.00218 -0.00341 0.00000 -0.00341 2.04161 R12 2.09447 -0.00192 -0.00191 0.00000 -0.00191 2.09256 R13 2.94393 -0.00060 -0.00243 0.00000 -0.00230 2.94163 R14 2.74066 0.00185 -0.00603 0.00000 -0.00647 2.73419 R15 2.09453 -0.00111 -0.00214 0.00000 -0.00214 2.09240 R16 2.72841 0.00426 -0.00003 0.00000 0.00012 2.72853 R17 2.07878 0.00082 0.00259 0.00000 0.00259 2.08138 R18 2.07525 0.00280 0.00559 0.00000 0.00559 2.08084 R19 2.94141 -0.00494 -0.00828 0.00000 -0.00936 2.93206 R20 2.07787 0.00104 0.00300 0.00000 0.00300 2.08087 R21 2.07547 0.00275 0.00549 0.00000 0.00549 2.08096 R22 2.72353 0.00007 -0.00259 0.00000 -0.00230 2.72123 R23 2.71801 0.00225 -0.00024 0.00000 0.00039 2.71840 R24 2.07406 0.00080 0.00254 0.00000 0.00254 2.07660 R25 2.09572 -0.00646 -0.00847 0.00000 -0.00847 2.08726 A1 2.00703 -0.00018 -0.00285 0.00000 -0.00303 2.00400 A2 2.09482 -0.00159 -0.00880 0.00000 -0.00871 2.08611 A3 2.18133 0.00177 0.01165 0.00000 0.01174 2.19307 A4 1.90683 0.00119 -0.00607 0.00000 -0.00650 1.90032 A5 1.95948 -0.00004 -0.00032 0.00000 -0.00005 1.95943 A6 1.83558 0.00146 0.01808 0.00000 0.01812 1.85370 A7 1.91103 -0.00013 0.00725 0.00000 0.00716 1.91819 A8 1.86163 -0.00077 -0.00372 0.00000 -0.00295 1.85868 A9 1.98491 -0.00160 -0.01518 0.00000 -0.01575 1.96916 A10 1.91802 0.00054 -0.01136 0.00000 -0.01173 1.90629 A11 1.95646 -0.00001 0.00119 0.00000 0.00147 1.95792 A12 1.83362 0.00176 0.01920 0.00000 0.01921 1.85282 A13 1.91218 0.00026 0.00666 0.00000 0.00651 1.91870 A14 1.85482 -0.00092 -0.00065 0.00000 0.00009 1.85491 A15 1.98462 -0.00160 -0.01512 0.00000 -0.01569 1.96894 A16 2.00688 0.00005 -0.00277 0.00000 -0.00294 2.00394 A17 2.18315 0.00148 0.01081 0.00000 0.01090 2.19405 A18 2.09314 -0.00152 -0.00803 0.00000 -0.00795 2.08519 A19 1.95798 -0.00054 0.00023 0.00000 0.00092 1.95890 A20 1.92338 -0.00154 -0.00337 0.00000 -0.00344 1.91994 A21 1.94621 0.00225 -0.01441 0.00000 -0.01702 1.92919 A22 2.00684 0.00069 -0.00771 0.00000 -0.00856 1.99827 A23 1.80715 -0.00116 0.01235 0.00000 0.01145 1.81860 A24 1.81383 0.00062 0.01392 0.00000 0.01773 1.83156 A25 1.92207 -0.00118 -0.00278 0.00000 -0.00293 1.91914 A26 1.95179 -0.00067 0.00325 0.00000 0.00396 1.95575 A27 1.95087 0.00309 -0.01676 0.00000 -0.01943 1.93143 A28 2.01156 0.00060 -0.00973 0.00000 -0.01064 2.00093 A29 1.82346 -0.00143 0.00958 0.00000 0.01371 1.83717 A30 1.79663 -0.00014 0.01695 0.00000 0.01588 1.81251 A31 1.92987 0.00000 -0.00174 0.00000 -0.00179 1.92808 A32 1.91092 -0.00025 -0.00236 0.00000 -0.00243 1.90849 A33 1.92125 -0.00049 -0.00107 0.00000 -0.00087 1.92039 A34 1.85050 0.00021 0.00083 0.00000 0.00087 1.85137 A35 1.93477 0.00078 0.00004 0.00000 -0.00023 1.93454 A36 1.91525 -0.00023 0.00436 0.00000 0.00452 1.91977 A37 1.92151 0.00021 -0.00135 0.00000 -0.00120 1.92031 A38 1.92957 -0.00030 -0.00148 0.00000 -0.00152 1.92806 A39 1.91035 -0.00039 -0.00214 0.00000 -0.00219 1.90816 A40 1.93470 0.00066 0.00016 0.00000 -0.00009 1.93461 A41 1.91488 -0.00050 0.00455 0.00000 0.00472 1.91961 A42 1.85155 0.00031 0.00033 0.00000 0.00036 1.85191 A43 1.87211 0.00310 0.02281 0.00000 0.03631 1.90842 A44 1.86444 0.00292 0.02624 0.00000 0.04100 1.90544 A45 1.81419 -0.00182 0.03669 0.00000 0.04859 1.86278 A46 1.86952 0.00183 0.00398 0.00000 0.00147 1.87100 A47 1.94734 -0.00192 -0.02347 0.00000 -0.02599 1.92135 A48 1.84933 0.00400 0.01394 0.00000 0.01135 1.86067 A49 1.95224 -0.00177 -0.02681 0.00000 -0.02945 1.92279 A50 2.01705 -0.00014 0.00077 0.00000 0.00095 2.01799 D1 -0.96699 -0.00132 -0.01181 0.00000 -0.01258 -0.97957 D2 -3.09051 -0.00195 -0.01655 0.00000 -0.01708 -3.10759 D3 1.02561 -0.00093 -0.00982 0.00000 -0.00984 1.01577 D4 2.17306 -0.00023 -0.01269 0.00000 -0.01313 2.15993 D5 0.04955 -0.00086 -0.01743 0.00000 -0.01764 0.03191 D6 -2.11752 0.00016 -0.01070 0.00000 -0.01040 -2.12791 D7 -0.00077 -0.00025 0.00006 0.00000 0.00009 -0.00068 D8 3.13529 0.00106 0.00161 0.00000 0.00198 3.13728 D9 -3.14074 -0.00141 0.00104 0.00000 0.00070 -3.14003 D10 -0.00468 -0.00009 0.00259 0.00000 0.00260 -0.00208 D11 -3.09036 -0.00018 -0.00834 0.00000 -0.00830 -3.09867 D12 0.93265 0.00061 0.00457 0.00000 0.00532 0.93797 D13 -1.07229 -0.00053 -0.00202 0.00000 -0.00432 -1.07661 D14 -0.93783 0.00046 -0.00804 0.00000 -0.00798 -0.94581 D15 3.08518 0.00125 0.00487 0.00000 0.00564 3.09082 D16 1.08024 0.00011 -0.00172 0.00000 -0.00400 1.07624 D17 1.21715 -0.00204 -0.02453 0.00000 -0.02473 1.19242 D18 -1.04302 -0.00125 -0.01162 0.00000 -0.01111 -1.05413 D19 -3.04796 -0.00239 -0.01820 0.00000 -0.02075 -3.06871 D20 -0.96705 0.00075 0.00589 0.00000 0.00566 -0.96139 D21 -3.11061 -0.00002 0.00759 0.00000 0.00760 -3.10301 D22 1.13914 0.00001 0.00931 0.00000 0.00935 1.14849 D23 1.05688 0.00244 0.00572 0.00000 0.00537 1.06226 D24 -1.08668 0.00166 0.00742 0.00000 0.00732 -1.07936 D25 -3.12011 0.00170 0.00914 0.00000 0.00907 -3.11104 D26 -3.11792 0.00076 0.00322 0.00000 0.00279 -3.11513 D27 1.02170 -0.00001 0.00493 0.00000 0.00474 1.02644 D28 -1.01173 0.00002 0.00665 0.00000 0.00649 -1.00525 D29 0.96281 0.00100 0.01429 0.00000 0.01514 0.97795 D30 -2.17356 -0.00025 0.01280 0.00000 0.01331 -2.16025 D31 3.09361 0.00171 0.01559 0.00000 0.01617 3.10978 D32 -0.04276 0.00046 0.01410 0.00000 0.01434 -0.02842 D33 -1.02602 0.00092 0.01061 0.00000 0.01062 -1.01540 D34 2.12080 -0.00033 0.00912 0.00000 0.00879 2.12958 D35 -0.90114 -0.00026 -0.01939 0.00000 -0.02021 -0.92135 D36 3.12159 0.00044 -0.00669 0.00000 -0.00671 3.11487 D37 1.11759 -0.00090 -0.01917 0.00000 -0.01671 1.10088 D38 -3.05804 -0.00078 -0.01770 0.00000 -0.01856 -3.07660 D39 0.96469 -0.00008 -0.00500 0.00000 -0.00506 0.95963 D40 -1.03931 -0.00142 -0.01748 0.00000 -0.01506 -1.05437 D41 1.07406 0.00156 -0.00284 0.00000 -0.00341 1.07065 D42 -1.18640 0.00227 0.00986 0.00000 0.01009 -1.17631 D43 3.09279 0.00093 -0.00262 0.00000 0.00010 3.09288 D44 3.11803 -0.00030 -0.01170 0.00000 -0.01170 3.10633 D45 -1.13249 -0.00020 -0.01309 0.00000 -0.01312 -1.14561 D46 0.97436 -0.00095 -0.00986 0.00000 -0.00961 0.96474 D47 1.08535 -0.00131 -0.00741 0.00000 -0.00731 1.07804 D48 3.11802 -0.00121 -0.00880 0.00000 -0.00873 3.10929 D49 -1.05832 -0.00196 -0.00557 0.00000 -0.00522 -1.06355 D50 -1.01961 -0.00006 -0.00633 0.00000 -0.00614 -1.02575 D51 1.01305 0.00004 -0.00771 0.00000 -0.00756 1.00549 D52 3.11990 -0.00070 -0.00449 0.00000 -0.00405 3.11584 D53 -0.02173 0.00000 0.01016 0.00000 0.01021 -0.01153 D54 2.20608 -0.00147 0.00438 0.00000 0.00441 2.21049 D55 -2.11923 -0.00223 0.02594 0.00000 0.02685 -2.09239 D56 -2.25532 0.00153 0.01895 0.00000 0.01893 -2.23639 D57 -0.02751 0.00006 0.01317 0.00000 0.01314 -0.01437 D58 1.93037 -0.00070 0.03473 0.00000 0.03558 1.96594 D59 2.06546 0.00223 -0.00067 0.00000 -0.00154 2.06392 D60 -1.98991 0.00076 -0.00645 0.00000 -0.00734 -1.99725 D61 -0.03204 0.00000 0.01511 0.00000 0.01510 -0.01694 D62 1.71532 0.00168 0.14288 0.00000 0.14277 1.85810 D63 -2.45912 0.00150 0.14294 0.00000 0.14188 -2.31724 D64 -0.35627 0.00203 0.14619 0.00000 0.14515 -0.21112 D65 -1.66864 -0.00159 -0.16490 0.00000 -0.16476 -1.83340 D66 0.40947 -0.00225 -0.17127 0.00000 -0.17022 0.23925 D67 2.51710 -0.00225 -0.17012 0.00000 -0.16903 2.34807 D68 -0.00497 0.00004 0.00262 0.00000 0.00262 -0.00235 D69 2.13558 0.00026 -0.00006 0.00000 -0.00018 2.13540 D70 -2.10844 0.00072 0.00323 0.00000 0.00309 -2.10535 D71 -2.14576 -0.00014 0.00552 0.00000 0.00563 -2.14013 D72 -0.00522 0.00007 0.00284 0.00000 0.00283 -0.00238 D73 2.03396 0.00053 0.00613 0.00000 0.00610 2.04006 D74 2.09927 -0.00072 0.00180 0.00000 0.00195 2.10122 D75 -2.04337 -0.00051 -0.00088 0.00000 -0.00085 -2.04422 D76 -0.00419 -0.00005 0.00241 0.00000 0.00241 -0.00178 D77 0.61801 -0.00463 -0.25547 0.00000 -0.25402 0.36400 D78 2.57093 -0.00023 -0.22037 0.00000 -0.21862 2.35230 D79 -1.48872 -0.00040 -0.23221 0.00000 -0.23387 -1.72259 D80 -0.63858 0.00457 0.26518 0.00000 0.26340 -0.37517 D81 -2.60610 0.00174 0.23724 0.00000 0.23562 -2.37048 D82 1.46486 0.00022 0.24414 0.00000 0.24562 1.71048 Item Value Threshold Converged? Maximum Force 0.008294 0.000450 NO RMS Force 0.001811 0.000300 NO Maximum Displacement 0.553259 0.001800 NO RMS Displacement 0.071363 0.001200 NO Predicted change in Energy=-2.740073D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.981085 -0.199141 -0.210911 2 6 0 -2.476085 -0.331900 -0.098118 3 6 0 -3.362048 2.132061 -0.143445 4 6 0 -4.436708 1.068173 -0.234700 5 1 0 -4.591413 -1.088957 -0.266587 6 1 0 -5.472597 1.364467 -0.314402 7 6 0 -1.812941 0.451138 -1.266358 8 1 0 -0.709811 0.354796 -1.262496 9 6 0 -2.332537 1.918360 -1.286639 10 1 0 -1.538118 2.689629 -1.280312 11 1 0 -3.782457 3.158667 -0.199448 12 1 0 -2.144564 -1.391505 -0.117001 13 6 0 -2.598250 1.863833 1.187960 14 1 0 -1.771174 2.581094 1.308798 15 1 0 -3.276542 2.034478 2.038427 16 6 0 -2.071645 0.404584 1.213838 17 1 0 -0.978551 0.384759 1.345280 18 1 0 -2.493046 -0.132345 2.077996 19 8 0 -2.213190 -0.103994 -2.541137 20 8 0 -2.961816 2.080925 -2.575966 21 6 0 -3.148392 0.787414 -3.177086 22 1 0 -2.843080 0.882634 -4.228404 23 1 0 -4.181836 0.435264 -3.009847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515049 0.000000 3 C 2.412936 2.618795 0.000000 4 C 1.346938 2.413070 1.514952 0.000000 5 H 1.080451 2.253028 3.449849 2.162906 0.000000 6 H 2.163374 3.450149 2.252297 1.080374 2.607309 7 C 2.497535 1.554893 2.546796 2.886037 3.330367 8 H 3.480505 2.224197 3.383092 3.931290 4.259472 9 C 2.891143 2.548893 1.553207 2.501385 3.897048 10 H 3.931501 3.377425 2.220377 3.481989 4.962657 11 H 3.363697 3.728396 1.110766 2.190765 4.324492 12 H 2.191657 1.110417 3.728067 3.364193 2.470017 13 C 2.850427 2.547580 1.558195 2.457024 3.848036 14 H 3.863020 3.310868 2.200346 3.431674 4.889260 15 H 3.247299 3.287141 2.185726 2.728889 4.098514 16 C 2.457713 1.557950 2.547849 2.851690 3.282004 17 H 3.431892 2.199910 3.309143 3.862932 4.221697 18 H 2.730900 2.185310 3.288996 3.250789 3.288665 19 O 2.926510 2.467670 3.474010 3.411401 3.435066 20 O 3.439636 3.492476 2.465758 2.946608 4.246996 21 C 3.234944 3.344384 3.325162 3.224317 3.751545 22 H 4.313415 4.320768 4.303172 4.303923 4.758134 23 H 2.876946 3.460678 3.430369 2.857792 3.164883 6 7 8 9 10 6 H 0.000000 7 C 3.890177 0.000000 8 H 4.960086 1.107336 0.000000 9 C 3.333469 1.556642 2.253565 0.000000 10 H 4.262530 2.255342 2.477470 1.107248 0.000000 11 H 2.467578 3.513974 4.293358 2.196045 2.534822 12 H 4.325524 2.196891 2.533820 3.515479 4.286809 13 C 3.281513 2.938723 3.442111 2.489420 2.810371 14 H 4.220840 3.342138 3.562927 2.736903 2.601843 15 H 3.287457 3.945972 4.506166 3.458422 3.803336 16 C 3.850112 2.494086 2.826535 2.934615 3.424452 17 H 4.889869 2.742492 2.621758 3.333498 3.538259 18 H 4.103869 3.462325 3.817868 3.943592 4.489282 19 O 4.211705 1.446870 2.026218 2.382840 3.138428 20 O 3.454274 2.385623 3.126700 1.443878 2.018949 21 C 3.732275 2.355290 3.130414 2.349138 3.131956 22 H 4.739825 3.165611 3.691350 3.160280 3.695863 23 H 3.129682 2.941372 3.887759 2.930687 3.881069 11 12 13 14 15 11 H 0.000000 12 H 4.836689 0.000000 13 C 2.236927 3.536380 0.000000 14 H 2.579468 4.237201 1.101417 0.000000 15 H 2.554963 4.202927 1.101133 1.759908 0.000000 16 C 3.536839 2.236601 1.551577 2.199204 2.188213 17 H 4.235876 2.579334 2.199053 2.335267 2.912522 18 H 4.204770 2.554395 2.188140 2.911274 2.304463 19 O 4.311736 2.745693 4.234002 4.714560 5.164899 20 O 2.735474 4.332688 3.787670 4.093799 4.625346 21 C 3.858913 3.888378 4.529344 5.023661 5.364062 22 H 4.721784 4.750081 5.509963 5.890192 6.386533 23 H 3.933799 3.981975 4.708518 5.391343 5.372347 16 17 18 19 20 16 C 0.000000 17 H 1.101147 0.000000 18 H 1.101199 1.760103 0.000000 19 O 3.791902 4.107000 4.627689 0.000000 20 O 4.238530 4.710254 5.174714 2.309876 0.000000 21 C 4.537196 5.032110 5.375064 1.440015 1.438515 22 H 5.517394 5.898330 6.397139 2.053550 2.044640 23 H 4.721584 5.406544 5.390764 2.094291 2.094016 21 22 23 21 C 0.000000 22 H 1.098887 0.000000 23 H 1.104529 1.864749 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615167 -0.694050 1.451724 2 6 0 0.729539 -1.310305 0.072404 3 6 0 0.709382 1.308165 0.108401 4 6 0 0.604324 0.652718 1.470176 5 1 0 0.548528 -1.336313 2.317998 6 1 0 0.525777 1.270663 2.352889 7 6 0 -0.428724 -0.774332 -0.815770 8 1 0 -0.423689 -1.224354 -1.827525 9 6 0 -0.434001 0.782238 -0.801836 10 1 0 -0.417633 1.252996 -1.803892 11 1 0 0.663765 2.416189 0.171679 12 1 0 0.699735 -2.419886 0.103503 13 6 0 2.039312 0.793153 -0.519310 14 1 0 2.169659 1.201109 -1.534052 15 1 0 2.890223 1.166939 0.071220 16 6 0 2.050287 -0.758213 -0.542434 17 1 0 2.183711 -1.133856 -1.568892 18 1 0 2.907667 -1.137180 0.035427 19 8 0 -1.710305 -1.156670 -0.263683 20 8 0 -1.722740 1.153170 -0.266724 21 6 0 -2.338350 -0.003384 0.327190 22 1 0 -3.387946 -0.002493 0.001765 23 1 0 -2.177061 -0.001762 1.419878 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0271977 1.1684916 1.0571890 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7264148123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\endo_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005592 0.000042 -0.001823 Ang= -0.67 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004250 0.002744 0.001823 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.113574701086 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9970 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 -0.002925805 0.005368670 -0.001490353 2 6 -0.001439285 0.002055151 0.001179099 3 6 -0.000266834 -0.002047134 0.002576594 4 6 0.001437904 -0.005989408 -0.001705100 5 1 0.001425074 0.000691320 0.000199479 6 1 0.001493076 0.000289172 0.000313138 7 6 -0.001719983 -0.000897742 -0.000308891 8 1 -0.001094409 0.000197179 0.000029031 9 6 -0.001179965 0.000560987 0.000824218 10 1 -0.000089855 -0.000850475 0.000255149 11 1 0.001166296 -0.001891884 0.001604525 12 1 -0.000358621 0.002165074 0.001548287 13 6 0.001234549 -0.000781275 -0.002816654 14 1 0.000477739 0.000094736 -0.000370221 15 1 -0.001168340 0.000380459 0.000923525 16 6 0.000366173 0.001365434 -0.003183208 17 1 0.000549188 0.000215645 -0.000373059 18 1 -0.000630862 -0.001007318 0.000934430 19 8 0.000548894 0.000844582 0.000063849 20 8 0.000332105 -0.000472706 -0.000096776 21 6 -0.001043664 -0.000475047 -0.000537155 22 1 -0.000316291 -0.000766105 -0.000582693 23 1 0.003202917 0.000950684 0.001012787 ------------------------------------------------------------------- Cartesian Forces: Max 0.005989408 RMS 0.001573763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006308435 RMS 0.000952050 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 ITU= 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00181 0.00443 0.00501 0.00785 0.01077 Eigenvalues --- 0.01418 0.02120 0.02786 0.03297 0.03687 Eigenvalues --- 0.04101 0.04495 0.04723 0.04961 0.05057 Eigenvalues --- 0.05110 0.05195 0.05633 0.06976 0.07459 Eigenvalues --- 0.07750 0.07840 0.07994 0.08017 0.08649 Eigenvalues --- 0.08730 0.09360 0.09929 0.10274 0.10628 Eigenvalues --- 0.11471 0.11750 0.13100 0.15917 0.16004 Eigenvalues --- 0.16879 0.18472 0.21789 0.24930 0.25739 Eigenvalues --- 0.27221 0.27572 0.28338 0.29459 0.29685 Eigenvalues --- 0.30279 0.31274 0.31461 0.31539 0.31579 Eigenvalues --- 0.31581 0.31582 0.31582 0.31583 0.31799 Eigenvalues --- 0.34134 0.34760 0.36957 0.37420 0.38564 Eigenvalues --- 0.40491 0.50915 0.71834 RFO step: Lambda=-4.19815421D-04 EMin= 1.81081516D-03 Quartic linear search produced a step of -0.00736. Iteration 1 RMS(Cart)= 0.01377056 RMS(Int)= 0.00024001 Iteration 2 RMS(Cart)= 0.00028145 RMS(Int)= 0.00006779 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86303 -0.00063 0.00001 -0.00118 -0.00117 2.86185 R2 2.54534 -0.00631 -0.00005 -0.00699 -0.00705 2.53830 R3 2.04176 -0.00138 -0.00003 -0.00181 -0.00184 2.03992 R4 2.93832 -0.00176 -0.00001 0.00030 0.00028 2.93860 R5 2.09838 -0.00220 -0.00004 -0.00287 -0.00290 2.09548 R6 2.94410 -0.00264 -0.00005 -0.00268 -0.00271 2.94139 R7 2.86284 -0.00054 0.00001 -0.00124 -0.00123 2.86161 R8 2.93514 -0.00098 0.00001 0.00150 0.00150 2.93664 R9 2.09904 -0.00227 -0.00004 -0.00295 -0.00299 2.09605 R10 2.94456 -0.00275 -0.00005 -0.00215 -0.00219 2.94237 R11 2.04161 -0.00138 -0.00003 -0.00184 -0.00187 2.03974 R12 2.09256 -0.00111 -0.00002 -0.00141 -0.00142 2.09114 R13 2.94163 -0.00200 -0.00002 0.00222 0.00219 2.94381 R14 2.73419 -0.00099 -0.00005 0.00125 0.00120 2.73538 R15 2.09240 -0.00066 -0.00002 -0.00072 -0.00074 2.09165 R16 2.72853 0.00014 0.00000 0.00217 0.00219 2.73072 R17 2.08138 0.00038 0.00002 -0.00010 -0.00008 2.08130 R18 2.08084 0.00149 0.00005 0.00163 0.00168 2.08251 R19 2.93206 -0.00279 -0.00006 -0.00334 -0.00336 2.92870 R20 2.08087 0.00050 0.00003 0.00004 0.00006 2.08093 R21 2.08096 0.00147 0.00005 0.00163 0.00168 2.08264 R22 2.72123 -0.00142 -0.00002 0.00067 0.00062 2.72186 R23 2.71840 -0.00019 -0.00001 0.00137 0.00136 2.71976 R24 2.07660 0.00040 0.00002 -0.00011 -0.00009 2.07650 R25 2.08726 -0.00315 -0.00007 -0.00189 -0.00196 2.08530 A1 2.00400 0.00004 -0.00002 -0.00028 -0.00030 2.00370 A2 2.08611 -0.00083 -0.00007 -0.00182 -0.00192 2.08419 A3 2.19307 0.00079 0.00010 0.00209 0.00216 2.19524 A4 1.90032 -0.00010 -0.00005 0.00133 0.00130 1.90163 A5 1.95943 0.00008 0.00000 0.00043 0.00041 1.95984 A6 1.85370 0.00116 0.00015 0.00535 0.00550 1.85920 A7 1.91819 0.00001 0.00006 0.00305 0.00310 1.92129 A8 1.85868 -0.00008 -0.00004 -0.00331 -0.00339 1.85529 A9 1.96916 -0.00103 -0.00012 -0.00682 -0.00692 1.96224 A10 1.90629 -0.00045 -0.00009 -0.00036 -0.00044 1.90585 A11 1.95792 0.00009 0.00001 0.00047 0.00048 1.95840 A12 1.85282 0.00133 0.00016 0.00596 0.00612 1.85894 A13 1.91870 0.00022 0.00006 0.00303 0.00307 1.92177 A14 1.85491 -0.00014 -0.00001 -0.00252 -0.00256 1.85235 A15 1.96894 -0.00104 -0.00012 -0.00660 -0.00670 1.96224 A16 2.00394 0.00016 -0.00002 -0.00021 -0.00023 2.00371 A17 2.19405 0.00063 0.00009 0.00178 0.00187 2.19592 A18 2.08519 -0.00079 -0.00007 -0.00156 -0.00164 2.08355 A19 1.95890 0.00008 0.00000 -0.00070 -0.00072 1.95818 A20 1.91994 -0.00069 -0.00003 -0.00195 -0.00198 1.91797 A21 1.92919 0.00043 -0.00010 0.01075 0.01074 1.93993 A22 1.99827 0.00011 -0.00006 -0.00064 -0.00069 1.99759 A23 1.81860 -0.00053 0.00011 -0.00451 -0.00438 1.81421 A24 1.83156 0.00069 0.00009 -0.00237 -0.00242 1.82915 A25 1.91914 -0.00053 -0.00002 -0.00242 -0.00244 1.91670 A26 1.95575 0.00004 0.00002 -0.00048 -0.00048 1.95527 A27 1.93143 0.00091 -0.00012 0.01094 0.01090 1.94233 A28 2.00093 0.00004 -0.00008 -0.00107 -0.00113 1.99979 A29 1.83717 -0.00029 0.00005 -0.00465 -0.00471 1.83245 A30 1.81251 -0.00009 0.00015 -0.00169 -0.00153 1.81098 A31 1.92808 0.00007 -0.00001 -0.00035 -0.00037 1.92771 A32 1.90849 -0.00006 -0.00002 -0.00003 -0.00004 1.90845 A33 1.92039 -0.00049 -0.00001 -0.00080 -0.00083 1.91956 A34 1.85137 0.00008 0.00001 0.00126 0.00127 1.85264 A35 1.93454 0.00050 0.00000 -0.00090 -0.00089 1.93365 A36 1.91977 -0.00008 0.00004 0.00091 0.00095 1.92072 A37 1.92031 -0.00011 -0.00001 -0.00074 -0.00076 1.91955 A38 1.92806 -0.00010 -0.00001 -0.00049 -0.00050 1.92755 A39 1.90816 -0.00014 -0.00002 0.00002 0.00001 1.90817 A40 1.93461 0.00044 0.00000 -0.00091 -0.00090 1.93371 A41 1.91961 -0.00024 0.00004 0.00092 0.00095 1.92056 A42 1.85191 0.00014 0.00000 0.00129 0.00129 1.85320 A43 1.90842 -0.00009 0.00009 -0.00421 -0.00459 1.90383 A44 1.90544 -0.00025 0.00011 -0.00334 -0.00366 1.90178 A45 1.86278 0.00007 0.00022 -0.01053 -0.01068 1.85210 A46 1.87100 0.00007 0.00005 0.00191 0.00206 1.87305 A47 1.92135 -0.00093 -0.00018 -0.00017 -0.00029 1.92106 A48 1.86067 0.00113 0.00014 0.00201 0.00226 1.86294 A49 1.92279 -0.00068 -0.00021 0.00247 0.00230 1.92509 A50 2.01799 0.00039 0.00001 0.00314 0.00314 2.02113 D1 -0.97957 -0.00103 -0.00009 -0.00046 -0.00053 -0.98010 D2 -3.10759 -0.00102 -0.00013 -0.00552 -0.00564 -3.11323 D3 1.01577 -0.00058 -0.00008 -0.00095 -0.00104 1.01473 D4 2.15993 -0.00041 -0.00010 -0.00913 -0.00921 2.15072 D5 0.03191 -0.00040 -0.00014 -0.01420 -0.01432 0.01759 D6 -2.12791 0.00004 -0.00009 -0.00963 -0.00972 -2.13764 D7 -0.00068 -0.00014 0.00000 -0.00290 -0.00290 -0.00358 D8 3.13728 0.00061 0.00001 0.00130 0.00130 3.13858 D9 -3.14003 -0.00080 0.00001 0.00639 0.00643 -3.13360 D10 -0.00208 -0.00005 0.00002 0.01060 0.01064 0.00856 D11 -3.09867 0.00021 -0.00007 -0.00266 -0.00274 -3.10141 D12 0.93797 0.00056 0.00003 0.00035 0.00036 0.93832 D13 -1.07661 -0.00012 0.00000 -0.00187 -0.00179 -1.07840 D14 -0.94581 0.00026 -0.00007 0.00072 0.00066 -0.94516 D15 3.09082 0.00061 0.00004 0.00373 0.00375 3.09457 D16 1.07624 -0.00008 0.00000 0.00152 0.00161 1.07785 D17 1.19242 -0.00104 -0.00020 -0.00782 -0.00802 1.18441 D18 -1.05413 -0.00069 -0.00010 -0.00481 -0.00492 -1.05905 D19 -3.06871 -0.00137 -0.00013 -0.00702 -0.00707 -3.07578 D20 -0.96139 0.00069 0.00005 0.00320 0.00326 -0.95813 D21 -3.10301 0.00028 0.00006 0.00519 0.00525 -3.09776 D22 1.14849 0.00024 0.00008 0.00389 0.00397 1.15246 D23 1.06226 0.00109 0.00005 0.00569 0.00575 1.06800 D24 -1.07936 0.00067 0.00006 0.00767 0.00773 -1.07162 D25 -3.11104 0.00064 0.00008 0.00638 0.00645 -3.10459 D26 -3.11513 0.00043 0.00003 0.00321 0.00327 -3.11186 D27 1.02644 0.00001 0.00004 0.00520 0.00526 1.03170 D28 -1.00525 -0.00002 0.00006 0.00391 0.00398 -1.00127 D29 0.97795 0.00088 0.00011 0.00493 0.00502 0.98297 D30 -2.16025 0.00018 0.00010 0.00100 0.00110 -2.15915 D31 3.10978 0.00091 0.00013 0.00883 0.00893 3.11871 D32 -0.02842 0.00021 0.00012 0.00490 0.00501 -0.02341 D33 -1.01540 0.00058 0.00009 0.00497 0.00506 -1.01034 D34 2.12958 -0.00013 0.00008 0.00104 0.00114 2.13072 D35 -0.92135 -0.00044 -0.00016 -0.00267 -0.00281 -0.92416 D36 3.11487 -0.00009 -0.00006 0.00111 0.00106 3.11593 D37 1.10088 -0.00057 -0.00018 -0.00337 -0.00362 1.09726 D38 -3.07660 -0.00040 -0.00014 -0.00501 -0.00514 -3.08174 D39 0.95963 -0.00005 -0.00004 -0.00123 -0.00127 0.95835 D40 -1.05437 -0.00054 -0.00016 -0.00571 -0.00595 -1.06032 D41 1.07065 0.00082 -0.00002 0.00278 0.00277 1.07342 D42 -1.17631 0.00117 0.00008 0.00656 0.00664 -1.16967 D43 3.09288 0.00068 -0.00004 0.00209 0.00196 3.09484 D44 3.10633 -0.00044 -0.00010 -0.00448 -0.00458 3.10175 D45 -1.14561 -0.00033 -0.00011 -0.00317 -0.00328 -1.14889 D46 0.96474 -0.00078 -0.00008 -0.00257 -0.00266 0.96208 D47 1.07804 -0.00048 -0.00006 -0.00568 -0.00574 1.07230 D48 3.10929 -0.00038 -0.00007 -0.00437 -0.00444 3.10485 D49 -1.06355 -0.00082 -0.00005 -0.00376 -0.00382 -1.06736 D50 -1.02575 -0.00005 -0.00005 -0.00387 -0.00394 -1.02970 D51 1.00549 0.00005 -0.00007 -0.00257 -0.00264 1.00285 D52 3.11584 -0.00039 -0.00004 -0.00196 -0.00202 3.11382 D53 -0.01153 0.00002 0.00008 0.00107 0.00116 -0.01037 D54 2.21049 -0.00035 0.00004 -0.00252 -0.00248 2.20800 D55 -2.09239 -0.00062 0.00021 -0.00797 -0.00779 -2.10017 D56 -2.23639 0.00041 0.00016 0.00421 0.00438 -2.23201 D57 -0.01437 0.00004 0.00011 0.00063 0.00074 -0.01363 D58 1.96594 -0.00023 0.00029 -0.00483 -0.00457 1.96138 D59 2.06392 0.00057 0.00000 0.01141 0.01145 2.07537 D60 -1.99725 0.00020 -0.00005 0.00783 0.00781 -1.98944 D61 -0.01694 -0.00007 0.00013 0.00237 0.00251 -0.01443 D62 1.85810 -0.00001 0.00120 -0.03558 -0.03440 1.82370 D63 -2.31724 0.00000 0.00121 -0.03350 -0.03228 -2.34951 D64 -0.21112 0.00019 0.00123 -0.03737 -0.03613 -0.24726 D65 -1.83340 0.00013 -0.00139 0.03341 0.03205 -1.80135 D66 0.23925 -0.00020 -0.00145 0.03351 0.03204 0.27129 D67 2.34807 -0.00033 -0.00144 0.02941 0.02795 2.37603 D68 -0.00235 0.00002 0.00002 -0.00096 -0.00094 -0.00329 D69 2.13540 0.00012 0.00000 -0.00270 -0.00270 2.13270 D70 -2.10535 0.00042 0.00003 -0.00110 -0.00107 -2.10642 D71 -2.14013 -0.00006 0.00005 0.00064 0.00068 -2.13945 D72 -0.00238 0.00004 0.00002 -0.00110 -0.00107 -0.00346 D73 2.04006 0.00033 0.00005 0.00050 0.00055 2.04061 D74 2.10122 -0.00042 0.00001 -0.00093 -0.00092 2.10030 D75 -2.04422 -0.00032 -0.00001 -0.00267 -0.00268 -2.04690 D76 -0.00178 -0.00002 0.00002 -0.00107 -0.00105 -0.00283 D77 0.36400 -0.00034 -0.00216 0.05830 0.05606 0.42006 D78 2.35230 0.00102 -0.00186 0.05652 0.05457 2.40687 D79 -1.72259 0.00095 -0.00194 0.06164 0.05972 -1.66287 D80 -0.37517 0.00031 0.00224 -0.05686 -0.05457 -0.42974 D81 -2.37048 -0.00033 0.00200 -0.05510 -0.05303 -2.42351 D82 1.71048 -0.00115 0.00204 -0.06193 -0.05995 1.65053 Item Value Threshold Converged? Maximum Force 0.006308 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.107315 0.001800 NO RMS Displacement 0.013808 0.001200 NO Predicted change in Energy=-2.129947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.983263 -0.196706 -0.221066 2 6 0 -2.479487 -0.329621 -0.100719 3 6 0 -3.362971 2.129955 -0.144770 4 6 0 -4.437008 1.067293 -0.246219 5 1 0 -4.590461 -1.086673 -0.288431 6 1 0 -5.470956 1.365702 -0.329722 7 6 0 -1.808441 0.453054 -1.264878 8 1 0 -0.706056 0.357631 -1.251976 9 6 0 -2.328412 1.921367 -1.285426 10 1 0 -1.533559 2.691514 -1.270925 11 1 0 -3.782222 3.155716 -0.193057 12 1 0 -2.148470 -1.387873 -0.112802 13 6 0 -2.599834 1.862149 1.185741 14 1 0 -1.772019 2.578678 1.305479 15 1 0 -3.278743 2.033168 2.036788 16 6 0 -2.073676 0.404605 1.210376 17 1 0 -0.980192 0.385851 1.338985 18 1 0 -2.493897 -0.134038 2.075173 19 8 0 -2.190850 -0.092703 -2.549860 20 8 0 -2.940136 2.083145 -2.584561 21 6 0 -3.153077 0.784058 -3.166301 22 1 0 -2.887130 0.865886 -4.229327 23 1 0 -4.177026 0.432277 -2.953059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514428 0.000000 3 C 2.409135 2.613809 0.000000 4 C 1.343208 2.409238 1.514298 0.000000 5 H 1.079477 2.250461 3.445877 2.159837 0.000000 6 H 2.160129 3.446078 2.249865 1.079384 2.605978 7 C 2.498316 1.555040 2.546214 2.885190 3.326236 8 H 3.479964 2.223234 3.380272 3.928762 4.254766 9 C 2.890955 2.548196 1.554000 2.501114 3.893478 10 H 3.930021 3.375118 2.220433 3.481112 4.958291 11 H 3.358561 3.721991 1.109183 2.189311 4.319746 12 H 2.190220 1.108880 3.721713 3.359024 2.466756 13 C 2.851642 2.544271 1.557035 2.461202 3.851147 14 H 3.862990 3.306978 2.199023 3.434271 4.890702 15 H 3.250629 3.284892 2.185328 2.736168 4.106173 16 C 2.461122 1.556515 2.544707 2.854148 3.287026 17 H 3.433885 2.198302 3.304703 3.863523 4.225027 18 H 2.737672 2.184711 3.287719 3.256951 3.299957 19 O 2.940550 2.477445 3.478295 3.420172 3.443859 20 O 3.445568 3.493295 2.476603 2.956421 4.247768 21 C 3.213334 3.330436 3.314385 3.202434 3.721269 22 H 4.289145 4.317501 4.302081 4.278766 4.716406 23 H 2.810150 3.405579 3.381018 2.792457 3.094896 6 7 8 9 10 6 H 0.000000 7 C 3.888633 0.000000 8 H 4.956918 1.106582 0.000000 9 C 3.331324 1.557798 2.253537 0.000000 10 H 4.259899 2.255283 2.476314 1.106856 0.000000 11 H 2.464680 3.514113 4.291082 2.197828 2.536487 12 H 4.320665 2.198161 2.534771 3.515465 4.284946 13 C 3.284270 2.935538 3.434011 2.486733 2.803569 14 H 4.222242 3.335617 3.551043 2.730278 2.589875 15 H 3.294189 3.944559 4.499124 3.457273 3.797375 16 C 3.851899 2.489895 2.817050 2.931635 3.417387 17 H 4.889955 2.733242 2.605576 3.326114 3.526177 18 H 4.110428 3.459836 3.808942 3.942803 4.483566 19 O 4.220788 1.447503 2.022848 2.382057 3.133620 20 O 3.464690 2.383169 3.121585 1.445037 2.018468 21 C 3.709051 2.352238 3.135984 2.347602 3.139057 22 H 4.704561 3.181502 3.725590 3.176910 3.730578 23 H 3.070413 2.908708 3.866120 2.900993 3.862854 11 12 13 14 15 11 H 0.000000 12 H 4.829056 0.000000 13 C 2.229897 3.528821 0.000000 14 H 2.572839 4.229274 1.101376 0.000000 15 H 2.546727 4.195446 1.102019 1.761423 0.000000 16 C 3.529499 2.229208 1.549801 2.196960 2.188004 17 H 4.227372 2.572675 2.196857 2.331652 2.912717 18 H 4.198467 2.545320 2.187938 2.910733 2.305263 19 O 4.317314 2.760165 4.235968 4.709069 5.171090 20 O 2.752963 4.334085 3.792074 4.091756 4.634007 21 C 3.854966 3.879482 4.517591 5.012465 5.352402 22 H 4.726096 4.750877 5.513441 5.900102 6.385930 23 H 3.897511 3.936375 4.654216 5.340996 5.316797 16 17 18 19 20 16 C 0.000000 17 H 1.101181 0.000000 18 H 1.102087 1.761693 0.000000 19 O 3.794788 4.100953 4.635134 0.000000 20 O 4.239080 4.702808 5.179590 2.301510 0.000000 21 C 4.523759 5.017729 5.361946 1.440344 1.439233 22 H 5.519497 5.905331 6.395404 2.055312 2.046896 23 H 4.664658 5.351966 5.332611 2.093578 2.095483 21 22 23 21 C 0.000000 22 H 1.098839 0.000000 23 H 1.103491 1.865666 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611280 -0.689502 1.455724 2 6 0 0.728546 -1.307682 0.078192 3 6 0 0.712093 1.305887 0.109547 4 6 0 0.600311 0.653568 1.471562 5 1 0 0.534942 -1.331492 2.320184 6 1 0 0.521169 1.274266 2.351074 7 6 0 -0.427799 -0.774908 -0.814651 8 1 0 -0.417131 -1.225380 -1.825336 9 6 0 -0.431879 0.782841 -0.802958 10 1 0 -0.409904 1.250846 -1.805764 11 1 0 0.675373 2.412783 0.170557 12 1 0 0.704644 -2.415818 0.111038 13 6 0 2.038795 0.789381 -0.520882 14 1 0 2.165385 1.194830 -1.537059 15 1 0 2.892382 1.163796 0.067037 16 6 0 2.047072 -0.760255 -0.541929 17 1 0 2.174281 -1.136588 -1.568960 18 1 0 2.906442 -1.141178 0.033377 19 8 0 -1.718198 -1.152141 -0.278154 20 8 0 -1.728521 1.149344 -0.280915 21 6 0 -2.324063 -0.002650 0.343289 22 1 0 -3.386428 -0.000946 0.062534 23 1 0 -2.113528 -0.002835 1.426510 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269452 1.1686946 1.0600269 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8782541483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\endo_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000691 -0.000136 0.000390 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.113868878085 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9970 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 -0.001262873 0.001427776 -0.001825074 2 6 -0.000587848 0.001524770 0.000480209 3 6 0.000293325 -0.001175133 0.001386178 4 6 0.000068680 -0.001964272 -0.000878052 5 1 0.000937939 0.000105745 0.000483277 6 1 0.000772676 0.000472679 0.000152903 7 6 -0.001521328 -0.000739971 -0.000829873 8 1 -0.000671034 0.000116374 0.000077132 9 6 -0.001099106 0.000214115 0.000182678 10 1 -0.000135297 -0.000646952 0.000123420 11 1 0.000733275 -0.001112559 0.001012055 12 1 -0.000206062 0.001243123 0.000968983 13 6 0.000740908 -0.000589207 -0.001969325 14 1 0.000447889 0.000299753 -0.000213012 15 1 -0.000875757 0.000351067 0.000663981 16 6 0.000160335 0.000994510 -0.002094170 17 1 0.000634541 0.000054226 -0.000180465 18 1 -0.000415170 -0.000798062 0.000690293 19 8 0.000173998 0.000122438 0.000795727 20 8 -0.000435196 -0.000063875 0.000728484 21 6 -0.000160910 -0.000114963 -0.000086042 22 1 -0.000184213 -0.000663742 -0.000108274 23 1 0.002591228 0.000942161 0.000438966 ------------------------------------------------------------------- Cartesian Forces: Max 0.002591228 RMS 0.000886600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002619968 RMS 0.000587059 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -2.94D-04 DEPred=-2.13D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.2664D+00 5.0206D-01 Trust test= 1.38D+00 RLast= 1.67D-01 DXMaxT set to 7.53D-01 ITU= 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00443 0.00495 0.00567 0.00782 0.01088 Eigenvalues --- 0.01421 0.02108 0.02813 0.03303 0.03690 Eigenvalues --- 0.04102 0.04506 0.04743 0.04959 0.04986 Eigenvalues --- 0.05060 0.05209 0.05717 0.06959 0.07190 Eigenvalues --- 0.07676 0.07732 0.07981 0.08001 0.08413 Eigenvalues --- 0.08649 0.09260 0.09588 0.09964 0.10473 Eigenvalues --- 0.11333 0.11657 0.12320 0.15743 0.15999 Eigenvalues --- 0.16727 0.18437 0.22908 0.24905 0.25732 Eigenvalues --- 0.27210 0.27571 0.28289 0.29459 0.29888 Eigenvalues --- 0.30344 0.31248 0.31376 0.31463 0.31560 Eigenvalues --- 0.31581 0.31582 0.31582 0.31591 0.31652 Eigenvalues --- 0.32965 0.34882 0.36878 0.37207 0.38513 Eigenvalues --- 0.40698 0.44372 0.71027 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.15846001D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.64158 -0.64158 Iteration 1 RMS(Cart)= 0.00898100 RMS(Int)= 0.00009963 Iteration 2 RMS(Cart)= 0.00008102 RMS(Int)= 0.00007357 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86185 -0.00031 -0.00075 -0.00022 -0.00096 2.86089 R2 2.53830 -0.00189 -0.00452 0.00007 -0.00443 2.53387 R3 2.03992 -0.00064 -0.00118 -0.00128 -0.00246 2.03746 R4 2.93860 -0.00157 0.00018 -0.00343 -0.00324 2.93536 R5 2.09548 -0.00126 -0.00186 -0.00148 -0.00334 2.09214 R6 2.94139 -0.00150 -0.00174 -0.00112 -0.00288 2.93851 R7 2.86161 -0.00022 -0.00079 -0.00015 -0.00093 2.86068 R8 2.93664 -0.00107 0.00096 -0.00169 -0.00077 2.93586 R9 2.09605 -0.00135 -0.00192 -0.00192 -0.00384 2.09221 R10 2.94237 -0.00176 -0.00141 -0.00300 -0.00437 2.93800 R11 2.03974 -0.00062 -0.00120 -0.00117 -0.00237 2.03737 R12 2.09114 -0.00068 -0.00091 -0.00065 -0.00157 2.08957 R13 2.94381 -0.00097 0.00140 0.00060 0.00195 2.94577 R14 2.73538 -0.00153 0.00077 -0.00491 -0.00415 2.73123 R15 2.09165 -0.00055 -0.00048 -0.00134 -0.00182 2.08983 R16 2.73072 -0.00068 0.00140 -0.00298 -0.00156 2.72916 R17 2.08130 0.00051 -0.00005 0.00199 0.00194 2.08324 R18 2.08251 0.00111 0.00108 0.00277 0.00385 2.08636 R19 2.92870 -0.00145 -0.00215 -0.00266 -0.00478 2.92392 R20 2.08093 0.00061 0.00004 0.00227 0.00231 2.08324 R21 2.08264 0.00109 0.00108 0.00277 0.00384 2.08648 R22 2.72186 -0.00104 0.00040 -0.00086 -0.00047 2.72138 R23 2.71976 -0.00024 0.00087 -0.00030 0.00058 2.72034 R24 2.07650 0.00001 -0.00006 -0.00112 -0.00117 2.07533 R25 2.08530 -0.00262 -0.00126 -0.00492 -0.00618 2.07912 A1 2.00370 -0.00025 -0.00019 -0.00159 -0.00186 2.00184 A2 2.08419 -0.00063 -0.00123 -0.00389 -0.00526 2.07893 A3 2.19524 0.00089 0.00139 0.00582 0.00706 2.20230 A4 1.90163 -0.00002 0.00084 -0.00341 -0.00256 1.89907 A5 1.95984 -0.00010 0.00026 -0.00082 -0.00053 1.95931 A6 1.85920 0.00094 0.00353 0.00978 0.01332 1.87252 A7 1.92129 0.00010 0.00199 0.00335 0.00528 1.92657 A8 1.85529 -0.00026 -0.00217 -0.00206 -0.00428 1.85101 A9 1.96224 -0.00063 -0.00444 -0.00679 -0.01119 1.95105 A10 1.90585 -0.00026 -0.00028 -0.00232 -0.00258 1.90327 A11 1.95840 -0.00007 0.00031 0.00025 0.00058 1.95898 A12 1.85894 0.00104 0.00393 0.00667 0.01059 1.86953 A13 1.92177 0.00024 0.00197 0.00256 0.00451 1.92628 A14 1.85235 -0.00029 -0.00164 -0.00066 -0.00233 1.85002 A15 1.96224 -0.00066 -0.00430 -0.00647 -0.01075 1.95148 A16 2.00371 -0.00016 -0.00014 -0.00162 -0.00179 2.00192 A17 2.19592 0.00076 0.00120 0.00526 0.00637 2.20228 A18 2.08355 -0.00060 -0.00105 -0.00363 -0.00476 2.07879 A19 1.95818 -0.00001 -0.00047 0.00034 -0.00016 1.95802 A20 1.91797 -0.00033 -0.00127 -0.00249 -0.00377 1.91420 A21 1.93993 0.00004 0.00689 -0.00019 0.00682 1.94675 A22 1.99759 0.00000 -0.00044 -0.00107 -0.00149 1.99610 A23 1.81421 -0.00029 -0.00281 0.00082 -0.00197 1.81224 A24 1.82915 0.00065 -0.00155 0.00301 0.00132 1.83046 A25 1.91670 -0.00015 -0.00156 -0.00012 -0.00173 1.91498 A26 1.95527 -0.00005 -0.00031 0.00045 0.00012 1.95539 A27 1.94233 0.00039 0.00699 -0.00019 0.00688 1.94922 A28 1.99979 -0.00009 -0.00073 -0.00290 -0.00361 1.99618 A29 1.83245 -0.00003 -0.00302 0.00157 -0.00154 1.83092 A30 1.81098 -0.00003 -0.00098 0.00137 0.00039 1.81137 A31 1.92771 -0.00001 -0.00023 -0.00037 -0.00060 1.92711 A32 1.90845 -0.00014 -0.00003 -0.00186 -0.00188 1.90657 A33 1.91956 -0.00022 -0.00053 -0.00146 -0.00199 1.91757 A34 1.85264 0.00005 0.00081 0.00032 0.00113 1.85377 A35 1.93365 0.00026 -0.00057 0.00116 0.00061 1.93426 A36 1.92072 0.00006 0.00061 0.00225 0.00284 1.92356 A37 1.91955 0.00000 -0.00049 -0.00014 -0.00069 1.91886 A38 1.92755 -0.00010 -0.00032 -0.00120 -0.00150 1.92606 A39 1.90817 -0.00015 0.00001 -0.00093 -0.00091 1.90726 A40 1.93371 0.00023 -0.00058 0.00010 -0.00045 1.93326 A41 1.92056 -0.00004 0.00061 0.00249 0.00311 1.92367 A42 1.85320 0.00007 0.00083 -0.00032 0.00050 1.85369 A43 1.90383 -0.00050 -0.00294 -0.00128 -0.00467 1.89916 A44 1.90178 -0.00062 -0.00235 0.00007 -0.00269 1.89909 A45 1.85210 0.00068 -0.00685 0.00700 -0.00019 1.85191 A46 1.87305 -0.00020 0.00132 -0.00086 0.00055 1.87360 A47 1.92106 -0.00068 -0.00019 -0.00464 -0.00479 1.91626 A48 1.86294 0.00077 0.00145 0.00508 0.00663 1.86956 A49 1.92509 -0.00076 0.00148 -0.00766 -0.00616 1.91893 A50 2.02113 0.00028 0.00201 0.00202 0.00403 2.02516 D1 -0.98010 -0.00069 -0.00034 -0.01576 -0.01606 -0.99616 D2 -3.11323 -0.00073 -0.00362 -0.01707 -0.02062 -3.13385 D3 1.01473 -0.00052 -0.00067 -0.01480 -0.01546 0.99927 D4 2.15072 -0.00010 -0.00591 0.01649 0.01048 2.16120 D5 0.01759 -0.00014 -0.00919 0.01518 0.00593 0.02352 D6 -2.13764 0.00006 -0.00624 0.01745 0.01109 -2.12655 D7 -0.00358 -0.00001 -0.00186 0.01514 0.01327 0.00969 D8 3.13858 0.00043 0.00084 -0.00924 -0.00849 3.13009 D9 -3.13360 -0.00063 0.00413 -0.01941 -0.01537 3.13421 D10 0.00856 -0.00019 0.00682 -0.04380 -0.03714 -0.02858 D11 -3.10141 0.00030 -0.00176 -0.00174 -0.00351 -3.10492 D12 0.93832 0.00057 0.00023 0.00145 0.00164 0.93996 D13 -1.07840 -0.00005 -0.00115 -0.00062 -0.00169 -1.08009 D14 -0.94516 0.00022 0.00042 -0.00285 -0.00242 -0.94758 D15 3.09457 0.00049 0.00241 0.00034 0.00272 3.09730 D16 1.07785 -0.00013 0.00103 -0.00173 -0.00060 1.07724 D17 1.18441 -0.00065 -0.00514 -0.01041 -0.01556 1.16885 D18 -1.05905 -0.00037 -0.00316 -0.00722 -0.01041 -1.06946 D19 -3.07578 -0.00099 -0.00453 -0.00929 -0.01374 -3.08951 D20 -0.95813 0.00030 0.00209 0.00168 0.00379 -0.95434 D21 -3.09776 0.00008 0.00337 0.00245 0.00582 -3.09194 D22 1.15246 0.00014 0.00255 0.00408 0.00662 1.15908 D23 1.06800 0.00059 0.00369 0.00141 0.00509 1.07309 D24 -1.07162 0.00037 0.00496 0.00217 0.00712 -1.06450 D25 -3.10459 0.00044 0.00414 0.00380 0.00792 -3.09667 D26 -3.11186 0.00017 0.00210 0.00022 0.00237 -3.10949 D27 1.03170 -0.00004 0.00337 0.00099 0.00440 1.03610 D28 -1.00127 0.00002 0.00255 0.00262 0.00520 -0.99607 D29 0.98297 0.00045 0.00322 -0.00535 -0.00216 0.98081 D30 -2.15915 0.00004 0.00070 0.01734 0.01794 -2.14121 D31 3.11871 0.00053 0.00573 -0.00356 0.00215 3.12086 D32 -0.02341 0.00011 0.00322 0.01913 0.02225 -0.00116 D33 -1.01034 0.00038 0.00325 -0.00691 -0.00366 -1.01400 D34 2.13072 -0.00004 0.00073 0.01579 0.01645 2.14717 D35 -0.92416 -0.00048 -0.00180 -0.00861 -0.01040 -0.93456 D36 3.11593 -0.00021 0.00068 -0.00500 -0.00430 3.11163 D37 1.09726 -0.00038 -0.00232 -0.00687 -0.00927 1.08799 D38 -3.08174 -0.00037 -0.00330 -0.00907 -0.01238 -3.09412 D39 0.95835 -0.00010 -0.00082 -0.00545 -0.00628 0.95207 D40 -1.06032 -0.00028 -0.00382 -0.00733 -0.01125 -1.07157 D41 1.07342 0.00046 0.00178 -0.00231 -0.00054 1.07288 D42 -1.16967 0.00073 0.00426 0.00131 0.00556 -1.16411 D43 3.09484 0.00055 0.00125 -0.00057 0.00059 3.09543 D44 3.10175 -0.00018 -0.00294 -0.00382 -0.00675 3.09501 D45 -1.14889 -0.00021 -0.00211 -0.00473 -0.00683 -1.15572 D46 0.96208 -0.00035 -0.00171 -0.00404 -0.00577 0.95632 D47 1.07230 -0.00023 -0.00368 -0.00398 -0.00766 1.06464 D48 3.10485 -0.00026 -0.00285 -0.00490 -0.00774 3.09710 D49 -1.06736 -0.00041 -0.00245 -0.00421 -0.00668 -1.07405 D50 -1.02970 0.00003 -0.00253 -0.00295 -0.00553 -1.03522 D51 1.00285 0.00001 -0.00170 -0.00387 -0.00561 0.99724 D52 3.11382 -0.00014 -0.00130 -0.00318 -0.00455 3.10927 D53 -0.01037 0.00004 0.00074 0.00789 0.00863 -0.00174 D54 2.20800 -0.00022 -0.00159 0.00608 0.00448 2.21248 D55 -2.10017 -0.00033 -0.00500 0.00729 0.00227 -2.09791 D56 -2.23201 0.00033 0.00281 0.01040 0.01321 -2.21880 D57 -0.01363 0.00007 0.00047 0.00859 0.00905 -0.00458 D58 1.96138 -0.00003 -0.00293 0.00980 0.00684 1.96822 D59 2.07537 0.00029 0.00735 0.00810 0.01549 2.09086 D60 -1.98944 0.00002 0.00501 0.00629 0.01133 -1.97810 D61 -0.01443 -0.00008 0.00161 0.00749 0.00912 -0.00531 D62 1.82370 0.00031 -0.02207 0.00528 -0.01678 1.80692 D63 -2.34951 0.00014 -0.02071 0.00608 -0.01460 -2.36411 D64 -0.24726 0.00030 -0.02318 0.00658 -0.01658 -0.26384 D65 -1.80135 -0.00027 0.02056 -0.01976 0.00085 -1.80049 D66 0.27129 -0.00027 0.02056 -0.01907 0.00146 0.27275 D67 2.37603 -0.00039 0.01793 -0.02101 -0.00310 2.37292 D68 -0.00329 0.00002 -0.00060 0.00445 0.00385 0.00056 D69 2.13270 0.00005 -0.00173 0.00291 0.00119 2.13389 D70 -2.10642 0.00024 -0.00069 0.00410 0.00343 -2.10298 D71 -2.13945 0.00001 0.00044 0.00513 0.00555 -2.13389 D72 -0.00346 0.00004 -0.00069 0.00359 0.00289 -0.00056 D73 2.04061 0.00023 0.00035 0.00478 0.00514 2.04575 D74 2.10030 -0.00024 -0.00059 0.00265 0.00204 2.10234 D75 -2.04690 -0.00022 -0.00172 0.00111 -0.00062 -2.04751 D76 -0.00283 -0.00002 -0.00067 0.00230 0.00163 -0.00120 D77 0.42006 -0.00033 0.03597 -0.01753 0.01837 0.43843 D78 2.40687 0.00078 0.03501 -0.00884 0.02610 2.43298 D79 -1.66287 0.00055 0.03832 -0.00997 0.02835 -1.63451 D80 -0.42974 0.00029 -0.03501 0.02253 -0.01244 -0.44218 D81 -2.42351 -0.00015 -0.03402 0.01798 -0.01599 -2.43950 D82 1.65053 -0.00053 -0.03846 0.01696 -0.02153 1.62900 Item Value Threshold Converged? Maximum Force 0.002620 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.044236 0.001800 NO RMS Displacement 0.008996 0.001200 NO Predicted change in Energy=-1.623418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.989038 -0.194160 -0.237379 2 6 0 -2.486830 -0.325962 -0.103395 3 6 0 -3.365901 2.127078 -0.139573 4 6 0 -4.441861 1.067876 -0.249158 5 1 0 -4.590604 -1.086840 -0.298241 6 1 0 -5.471104 1.373902 -0.345963 7 6 0 -1.810157 0.455136 -1.263056 8 1 0 -0.708333 0.364843 -1.240240 9 6 0 -2.334913 1.922842 -1.283686 10 1 0 -1.540316 2.691854 -1.268335 11 1 0 -3.782127 3.152418 -0.174430 12 1 0 -2.156655 -1.382690 -0.105970 13 6 0 -2.595205 1.861179 1.184241 14 1 0 -1.763980 2.576680 1.295650 15 1 0 -3.270321 2.037301 2.039891 16 6 0 -2.073795 0.404564 1.205704 17 1 0 -0.978341 0.383267 1.327440 18 1 0 -2.490826 -0.137270 2.072642 19 8 0 -2.174747 -0.087473 -2.552069 20 8 0 -2.942557 2.081821 -2.584163 21 6 0 -3.149165 0.779742 -3.162248 22 1 0 -2.897677 0.855876 -4.228569 23 1 0 -4.163430 0.422454 -2.929650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513920 0.000000 3 C 2.405413 2.606047 0.000000 4 C 1.340866 2.405447 1.513806 0.000000 5 H 1.078176 2.245610 3.443014 2.160401 0.000000 6 H 2.160353 3.443002 2.245384 1.078130 2.613964 7 C 2.494218 1.553324 2.545181 2.886054 3.322566 8 H 3.475808 2.220964 3.373368 3.926287 4.250503 9 C 2.883156 2.544266 1.553591 2.498089 3.888115 10 H 3.922778 3.370488 2.219422 3.477785 4.952158 11 H 3.353559 3.712407 1.107149 2.187727 4.317438 12 H 2.188036 1.107112 3.712396 3.353795 2.459391 13 C 2.861502 2.540342 1.554722 2.468623 3.856188 14 H 3.870221 3.302297 2.197307 3.440053 4.894044 15 H 3.268322 3.285201 2.183406 2.748097 4.119498 16 C 2.471662 1.554994 2.538969 2.857331 3.289447 17 H 3.441857 2.196778 3.300523 3.866564 4.225222 18 H 2.753920 2.184206 3.284345 3.263383 3.306333 19 O 2.942928 2.479976 3.484713 3.431915 3.451789 20 O 3.432580 3.487021 2.481389 2.954360 4.240508 21 C 3.195111 3.319316 3.316452 3.200028 3.710043 22 H 4.268868 4.310753 4.307560 4.273776 4.699747 23 H 2.767480 3.370287 3.365461 2.771125 3.063456 6 7 8 9 10 6 H 0.000000 7 C 3.884292 0.000000 8 H 4.949941 1.105753 0.000000 9 C 3.319089 1.558832 2.252778 0.000000 10 H 4.247218 2.252943 2.471430 1.105893 0.000000 11 H 2.458695 3.514129 4.284243 2.199258 2.536624 12 H 4.317634 2.199207 2.537336 3.513593 4.281691 13 C 3.293897 2.929594 3.417223 2.482382 2.796058 14 H 4.228987 3.324162 3.526662 2.721478 2.576297 15 H 3.312980 3.942688 4.485550 3.454600 3.790213 16 C 3.858625 2.483312 2.801554 2.927527 3.411329 17 H 4.895564 2.721718 2.581903 3.320927 3.519011 18 H 4.124966 3.455595 3.795338 3.941232 4.479904 19 O 4.227114 1.445305 2.018875 2.382397 3.126521 20 O 3.450252 2.381966 3.121842 1.444211 2.017381 21 C 3.698093 2.346326 3.134313 2.344927 3.135519 22 H 4.686737 3.183953 3.736903 3.182366 3.738480 23 H 3.048066 2.883834 3.846443 2.881638 3.845891 11 12 13 14 15 11 H 0.000000 12 H 4.818096 0.000000 13 C 2.218574 3.518473 0.000000 14 H 2.562329 4.218452 1.102401 0.000000 15 H 2.531532 4.188235 1.104055 1.764622 0.000000 16 C 3.517651 2.218475 1.547274 2.195942 2.189377 17 H 4.217230 2.561580 2.195217 2.330085 2.914891 18 H 4.187939 2.531619 2.189509 2.915055 2.310290 19 O 4.328248 2.767909 4.234860 4.698019 5.176973 20 O 2.767285 4.331503 3.790806 4.084958 4.635870 21 C 3.867465 3.873245 4.513131 5.002057 5.353353 22 H 4.742615 4.749327 5.513677 5.896051 6.389696 23 H 3.897349 3.906259 4.631777 5.315187 5.301105 16 17 18 19 20 16 C 0.000000 17 H 1.102404 0.000000 18 H 1.104120 1.764624 0.000000 19 O 3.791194 4.087001 4.635768 0.000000 20 O 4.234505 4.695090 5.178249 2.301390 0.000000 21 C 4.513999 5.002696 5.355222 1.440094 1.439541 22 H 5.514869 5.897155 6.391958 2.055039 2.051591 23 H 4.633362 5.316873 5.304133 2.087451 2.088873 21 22 23 21 C 0.000000 22 H 1.098217 0.000000 23 H 1.100223 1.864719 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594110 -0.675940 1.465634 2 6 0 0.723362 -1.303616 0.094041 3 6 0 0.721970 1.302415 0.103365 4 6 0 0.600229 0.664902 1.470977 5 1 0 0.522403 -1.315581 2.330609 6 1 0 0.509575 1.298339 2.338677 7 6 0 -0.426991 -0.777919 -0.807705 8 1 0 -0.407553 -1.231278 -1.816059 9 6 0 -0.426810 0.780907 -0.803266 10 1 0 -0.402653 1.240137 -1.809011 11 1 0 0.701751 2.408257 0.153195 12 1 0 0.705898 -2.409805 0.135704 13 6 0 2.040567 0.776748 -0.530776 14 1 0 2.159980 1.172028 -1.552922 15 1 0 2.899835 1.156767 0.049037 16 6 0 2.041375 -0.770518 -0.535764 17 1 0 2.160666 -1.158044 -1.560891 18 1 0 2.901748 -1.153507 0.040569 19 8 0 -1.722483 -1.150351 -0.286266 20 8 0 -1.723833 1.151039 -0.287048 21 6 0 -2.319008 0.000554 0.340987 22 1 0 -3.384696 0.002569 0.075684 23 1 0 -2.089259 -0.000582 1.416955 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270918 1.1702584 1.0628264 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0907221851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\endo_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003431 0.000686 0.001501 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.114023404113 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9970 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 -0.000250913 -0.000767605 0.001789542 2 6 0.000317278 0.000357671 -0.000042581 3 6 0.000393710 0.000005648 0.000501838 4 6 -0.000347948 0.000507137 -0.002032073 5 1 0.000181611 -0.000203257 -0.000476691 6 1 -0.000121162 0.000239728 0.000647842 7 6 -0.000353429 -0.000166968 -0.000553379 8 1 -0.000009633 0.000076884 0.000135658 9 6 -0.000174386 0.000077095 -0.000040770 10 1 0.000141448 -0.000073336 0.000109727 11 1 0.000039570 -0.000023129 0.000130844 12 1 -0.000009528 0.000031903 0.000148381 13 6 0.000053573 -0.000347149 -0.000244836 14 1 0.000071498 0.000080186 -0.000037763 15 1 -0.000107969 0.000102794 0.000147144 16 6 -0.000107546 0.000226152 -0.000331492 17 1 0.000149958 -0.000072735 -0.000018342 18 1 -0.000051428 -0.000134334 0.000039475 19 8 0.000021978 0.000009833 0.000261889 20 8 -0.000428357 0.000142643 0.000272203 21 6 0.000001007 -0.000130684 -0.000288060 22 1 -0.000024271 -0.000236007 -0.000025871 23 1 0.000614938 0.000297529 -0.000092684 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032073 RMS 0.000414180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000798903 RMS 0.000155410 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.55D-04 DEPred=-1.62D-04 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.2664D+00 3.2443D-01 Trust test= 9.52D-01 RLast= 1.08D-01 DXMaxT set to 7.53D-01 ITU= 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00470 0.00537 0.00746 0.00786 0.01134 Eigenvalues --- 0.01449 0.02102 0.02825 0.03305 0.03680 Eigenvalues --- 0.04105 0.04492 0.04669 0.04854 0.04968 Eigenvalues --- 0.05064 0.05196 0.05676 0.06929 0.06947 Eigenvalues --- 0.07627 0.07720 0.07963 0.07979 0.08317 Eigenvalues --- 0.08603 0.08821 0.09599 0.09974 0.10419 Eigenvalues --- 0.11266 0.11618 0.12216 0.15610 0.15997 Eigenvalues --- 0.16648 0.18462 0.23201 0.24866 0.25724 Eigenvalues --- 0.27200 0.27577 0.28118 0.29460 0.29921 Eigenvalues --- 0.30294 0.31012 0.31345 0.31462 0.31560 Eigenvalues --- 0.31582 0.31582 0.31584 0.31589 0.31640 Eigenvalues --- 0.32705 0.34826 0.36516 0.37064 0.38234 Eigenvalues --- 0.40469 0.44236 0.73594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.66415750D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75593 0.65224 -0.40817 Iteration 1 RMS(Cart)= 0.00370230 RMS(Int)= 0.00007893 Iteration 2 RMS(Cart)= 0.00004278 RMS(Int)= 0.00006914 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86089 0.00021 -0.00024 0.00048 0.00024 2.86114 R2 2.53387 0.00080 -0.00180 0.00160 -0.00016 2.53371 R3 2.03746 0.00009 -0.00015 -0.00029 -0.00045 2.03701 R4 2.93536 0.00008 0.00091 -0.00085 0.00002 2.93537 R5 2.09214 -0.00003 -0.00037 -0.00030 -0.00067 2.09147 R6 2.93851 -0.00033 -0.00040 -0.00174 -0.00213 2.93639 R7 2.86068 0.00025 -0.00028 0.00054 0.00028 2.86096 R8 2.93586 -0.00004 0.00080 -0.00199 -0.00118 2.93468 R9 2.09221 -0.00004 -0.00028 -0.00054 -0.00082 2.09139 R10 2.93800 -0.00016 0.00017 -0.00069 -0.00053 2.93747 R11 2.03737 0.00013 -0.00018 -0.00016 -0.00035 2.03702 R12 2.08957 -0.00001 -0.00020 -0.00004 -0.00024 2.08933 R13 2.94577 0.00003 0.00042 -0.00042 -0.00003 2.94573 R14 2.73123 -0.00025 0.00150 -0.00347 -0.00198 2.72925 R15 2.08983 0.00005 0.00014 -0.00041 -0.00027 2.08956 R16 2.72916 0.00008 0.00127 -0.00185 -0.00055 2.72861 R17 2.08324 0.00010 -0.00050 0.00127 0.00077 2.08400 R18 2.08636 0.00020 -0.00026 0.00160 0.00134 2.08770 R19 2.92392 -0.00022 -0.00020 -0.00156 -0.00176 2.92217 R20 2.08324 0.00015 -0.00054 0.00150 0.00096 2.08420 R21 2.08648 0.00012 -0.00025 0.00141 0.00115 2.08764 R22 2.72138 -0.00010 0.00037 -0.00064 -0.00029 2.72109 R23 2.72034 0.00019 0.00041 0.00005 0.00046 2.72080 R24 2.07533 0.00000 0.00025 -0.00070 -0.00045 2.07488 R25 2.07912 -0.00068 0.00071 -0.00336 -0.00266 2.07646 A1 2.00184 -0.00018 0.00033 -0.00119 -0.00089 2.00094 A2 2.07893 -0.00015 0.00050 -0.00230 -0.00196 2.07696 A3 2.20230 0.00033 -0.00084 0.00385 0.00283 2.20513 A4 1.89907 0.00020 0.00116 0.00188 0.00307 1.90214 A5 1.95931 -0.00010 0.00030 -0.00070 -0.00041 1.95891 A6 1.87252 0.00006 -0.00101 0.00177 0.00075 1.87327 A7 1.92657 0.00004 -0.00002 0.00156 0.00151 1.92808 A8 1.85101 -0.00013 -0.00034 -0.00111 -0.00147 1.84954 A9 1.95105 -0.00007 -0.00009 -0.00331 -0.00340 1.94765 A10 1.90327 0.00010 0.00045 -0.00401 -0.00356 1.89971 A11 1.95898 -0.00009 0.00005 -0.00011 -0.00005 1.95892 A12 1.86953 0.00014 -0.00009 0.00603 0.00596 1.87549 A13 1.92628 0.00003 0.00015 0.00147 0.00160 1.92788 A14 1.85002 -0.00015 -0.00048 0.00022 -0.00027 1.84975 A15 1.95148 -0.00003 -0.00011 -0.00354 -0.00364 1.94785 A16 2.00192 -0.00018 0.00035 -0.00125 -0.00102 2.00090 A17 2.20228 0.00033 -0.00079 0.00378 0.00272 2.20501 A18 2.07879 -0.00013 0.00049 -0.00192 -0.00169 2.07711 A19 1.95802 -0.00012 -0.00026 -0.00163 -0.00190 1.95612 A20 1.91420 -0.00003 0.00011 -0.00010 -0.00001 1.91419 A21 1.94675 0.00015 0.00272 0.00076 0.00356 1.95031 A22 1.99610 -0.00003 0.00008 -0.00207 -0.00198 1.99412 A23 1.81224 -0.00005 -0.00131 0.00079 -0.00050 1.81174 A24 1.83046 0.00009 -0.00131 0.00267 0.00126 1.83172 A25 1.91498 0.00003 -0.00057 -0.00105 -0.00161 1.91336 A26 1.95539 -0.00009 -0.00023 0.00076 0.00050 1.95589 A27 1.94922 0.00015 0.00277 -0.00112 0.00171 1.95093 A28 1.99618 -0.00006 0.00042 -0.00181 -0.00138 1.99480 A29 1.83092 -0.00004 -0.00155 0.00149 -0.00015 1.83077 A30 1.81137 0.00001 -0.00072 0.00189 0.00117 1.81254 A31 1.92711 -0.00006 0.00000 -0.00131 -0.00130 1.92581 A32 1.90657 -0.00002 0.00044 -0.00056 -0.00011 1.90646 A33 1.91757 0.00005 0.00015 0.00055 0.00066 1.91823 A34 1.85377 0.00000 0.00024 -0.00036 -0.00013 1.85364 A35 1.93426 -0.00002 -0.00051 0.00004 -0.00046 1.93381 A36 1.92356 0.00004 -0.00031 0.00161 0.00131 1.92487 A37 1.91886 0.00010 -0.00014 -0.00133 -0.00148 1.91738 A38 1.92606 -0.00006 0.00016 -0.00002 0.00014 1.92619 A39 1.90726 -0.00010 0.00022 -0.00121 -0.00098 1.90628 A40 1.93326 0.00000 -0.00026 0.00136 0.00112 1.93438 A41 1.92367 0.00004 -0.00037 0.00139 0.00100 1.92467 A42 1.85369 0.00002 0.00041 -0.00016 0.00025 1.85394 A43 1.89916 0.00006 -0.00073 -0.00016 -0.00128 1.89788 A44 1.89909 -0.00007 -0.00084 0.00039 -0.00077 1.89832 A45 1.85191 0.00004 -0.00431 0.00589 0.00128 1.85319 A46 1.87360 -0.00006 0.00071 -0.00121 -0.00042 1.87318 A47 1.91626 -0.00006 0.00105 -0.00267 -0.00157 1.91469 A48 1.86956 0.00029 -0.00069 0.00401 0.00340 1.87297 A49 1.91893 -0.00017 0.00244 -0.00560 -0.00314 1.91579 A50 2.02516 -0.00003 0.00030 0.00039 0.00068 2.02583 D1 -0.99616 0.00022 0.00371 0.01008 0.01378 -0.98238 D2 -3.13385 0.00009 0.00273 0.00725 0.00997 -3.12388 D3 0.99927 0.00019 0.00335 0.01063 0.01398 1.01325 D4 2.16120 -0.00008 -0.00632 -0.01297 -0.01920 2.14200 D5 0.02352 -0.00020 -0.00729 -0.01580 -0.02301 0.00051 D6 -2.12655 -0.00010 -0.00668 -0.01242 -0.01901 -2.14556 D7 0.00969 -0.00032 -0.00442 -0.01657 -0.02098 -0.01129 D8 3.13009 0.00015 0.00261 0.01799 0.02066 -3.13243 D9 3.13421 -0.00001 0.00638 0.00831 0.01478 -3.13420 D10 -0.02858 0.00046 0.01341 0.04287 0.05642 0.02785 D11 -3.10492 -0.00003 -0.00026 -0.00380 -0.00408 -3.10899 D12 0.93996 0.00012 -0.00025 0.00030 0.00002 0.93999 D13 -1.08009 -0.00006 -0.00032 -0.00335 -0.00361 -1.08371 D14 -0.94758 0.00001 0.00086 -0.00239 -0.00151 -0.94909 D15 3.09730 0.00016 0.00087 0.00171 0.00259 3.09988 D16 1.07724 -0.00003 0.00080 -0.00194 -0.00105 1.07619 D17 1.16885 -0.00013 0.00052 -0.00619 -0.00566 1.16319 D18 -1.06946 0.00002 0.00053 -0.00208 -0.00156 -1.07101 D19 -3.08951 -0.00016 0.00047 -0.00574 -0.00520 -3.09471 D20 -0.95434 -0.00013 0.00041 0.00071 0.00113 -0.95321 D21 -3.09194 -0.00015 0.00072 -0.00009 0.00063 -3.09131 D22 1.15908 -0.00008 0.00000 0.00082 0.00082 1.15990 D23 1.07309 0.00006 0.00110 0.00317 0.00430 1.07739 D24 -1.06450 0.00004 0.00142 0.00237 0.00379 -1.06071 D25 -3.09667 0.00011 0.00070 0.00329 0.00399 -3.09268 D26 -3.10949 -0.00001 0.00076 0.00248 0.00329 -3.10620 D27 1.03610 -0.00003 0.00107 0.00168 0.00278 1.03888 D28 -0.99607 0.00005 0.00035 0.00260 0.00298 -0.99309 D29 0.98081 0.00024 0.00258 0.01509 0.01765 0.99846 D30 -2.14121 -0.00020 -0.00393 -0.01692 -0.02077 -2.16198 D31 3.12086 0.00030 0.00312 0.01405 0.01713 3.13799 D32 -0.00116 -0.00015 -0.00339 -0.01795 -0.02128 -0.02244 D33 -1.01400 0.00030 0.00296 0.01370 0.01665 -0.99735 D34 2.14717 -0.00015 -0.00355 -0.01831 -0.02176 2.12541 D35 -0.93456 -0.00013 0.00139 -0.00525 -0.00385 -0.93840 D36 3.11163 -0.00001 0.00148 -0.00260 -0.00112 3.11051 D37 1.08799 -0.00007 0.00078 -0.00473 -0.00401 1.08397 D38 -3.09412 -0.00011 0.00092 -0.00337 -0.00242 -3.09654 D39 0.95207 0.00002 0.00101 -0.00072 0.00030 0.95237 D40 -1.07157 -0.00004 0.00032 -0.00285 -0.00259 -1.07416 D41 1.07288 0.00000 0.00126 -0.00006 0.00123 1.07411 D42 -1.16411 0.00012 0.00135 0.00259 0.00395 -1.16016 D43 3.09543 0.00006 0.00065 0.00046 0.00106 3.09649 D44 3.09501 0.00006 -0.00022 -0.00121 -0.00144 3.09357 D45 -1.15572 0.00001 0.00033 -0.00274 -0.00241 -1.15813 D46 0.95632 0.00009 0.00032 -0.00076 -0.00044 0.95587 D47 1.06464 -0.00005 -0.00047 0.00044 -0.00003 1.06461 D48 3.09710 -0.00009 0.00008 -0.00108 -0.00100 3.09610 D49 -1.07405 -0.00001 0.00007 0.00090 0.00097 -1.07308 D50 -1.03522 0.00002 -0.00026 0.00052 0.00025 -1.03497 D51 0.99724 -0.00002 0.00029 -0.00100 -0.00072 0.99652 D52 3.10927 0.00006 0.00029 0.00098 0.00125 3.11052 D53 -0.00174 -0.00005 -0.00163 0.00010 -0.00153 -0.00327 D54 2.21248 -0.00018 -0.00211 -0.00117 -0.00328 2.20920 D55 -2.09791 -0.00022 -0.00373 0.00112 -0.00264 -2.10054 D56 -2.21880 0.00016 -0.00144 0.00402 0.00259 -2.21621 D57 -0.00458 0.00002 -0.00191 0.00275 0.00084 -0.00374 D58 1.96822 -0.00002 -0.00353 0.00504 0.00149 1.96970 D59 2.09086 0.00017 0.00089 0.00246 0.00338 2.09424 D60 -1.97810 0.00003 0.00042 0.00118 0.00163 -1.97647 D61 -0.00531 0.00000 -0.00120 0.00348 0.00228 -0.00303 D62 1.80692 0.00018 -0.00994 0.01117 0.00121 1.80814 D63 -2.36411 0.00009 -0.00961 0.01010 0.00051 -2.36360 D64 -0.26384 0.00008 -0.01070 0.00931 -0.00138 -0.26522 D65 -1.80049 -0.00022 0.01287 -0.01418 -0.00130 -1.80180 D66 0.27275 -0.00012 0.01272 -0.01512 -0.00243 0.27033 D67 2.37292 -0.00020 0.01217 -0.01565 -0.00352 2.36941 D68 0.00056 -0.00004 -0.00132 -0.00311 -0.00443 -0.00387 D69 2.13389 -0.00006 -0.00139 -0.00313 -0.00451 2.12938 D70 -2.10298 -0.00001 -0.00128 -0.00164 -0.00290 -2.10589 D71 -2.13389 0.00001 -0.00108 -0.00185 -0.00293 -2.13682 D72 -0.00056 0.00000 -0.00114 -0.00187 -0.00301 -0.00357 D73 2.04575 0.00004 -0.00103 -0.00038 -0.00141 2.04435 D74 2.10234 0.00000 -0.00087 -0.00242 -0.00330 2.09904 D75 -2.04751 -0.00001 -0.00094 -0.00244 -0.00339 -2.05090 D76 -0.00120 0.00003 -0.00083 -0.00095 -0.00178 -0.00298 D77 0.43843 -0.00015 0.01840 -0.01818 0.00017 0.43860 D78 2.43298 0.00017 0.01590 -0.01137 0.00447 2.43745 D79 -1.63451 0.00006 0.01746 -0.01348 0.00399 -1.63052 D80 -0.44218 0.00018 -0.01924 0.02051 0.00129 -0.44089 D81 -2.43950 0.00010 -0.01774 0.01730 -0.00039 -2.43989 D82 1.62900 0.00004 -0.01921 0.01775 -0.00150 1.62750 Item Value Threshold Converged? Maximum Force 0.000799 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.018885 0.001800 NO RMS Displacement 0.003698 0.001200 NO Predicted change in Energy=-6.154049D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.992619 -0.194309 -0.230366 2 6 0 -2.489714 -0.325065 -0.101834 3 6 0 -3.367046 2.125814 -0.139756 4 6 0 -4.443697 1.068017 -0.257863 5 1 0 -4.590376 -1.088105 -0.306341 6 1 0 -5.473530 1.376744 -0.335969 7 6 0 -1.813530 0.454513 -1.262815 8 1 0 -0.711817 0.365237 -1.237095 9 6 0 -2.336684 1.922768 -1.283796 10 1 0 -1.540352 2.689735 -1.266548 11 1 0 -3.782189 3.151256 -0.170530 12 1 0 -2.159738 -1.381488 -0.101140 13 6 0 -2.595479 1.860207 1.183279 14 1 0 -1.764815 2.577217 1.293183 15 1 0 -3.270458 2.036651 2.039887 16 6 0 -2.071553 0.405476 1.204290 17 1 0 -0.975038 0.385152 1.321168 18 1 0 -2.484657 -0.137693 2.073048 19 8 0 -2.173215 -0.087638 -2.552221 20 8 0 -2.942284 2.082453 -2.584818 21 6 0 -3.146018 0.780089 -3.163886 22 1 0 -2.894144 0.853509 -4.230059 23 1 0 -4.158933 0.423895 -2.930377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514048 0.000000 3 C 2.404688 2.603452 0.000000 4 C 1.340782 2.404802 1.513956 0.000000 5 H 1.077941 2.244289 3.442900 2.161649 0.000000 6 H 2.161586 3.442983 2.244299 1.077946 2.618457 7 C 2.497068 1.553333 2.543210 2.881683 3.317436 8 H 3.477105 2.219517 3.369574 3.921700 4.245200 9 C 2.886841 2.544250 1.552965 2.494522 3.885859 10 H 3.924920 3.368512 2.219117 3.475173 4.949416 11 H 3.352710 3.709450 1.106716 2.187488 4.317845 12 H 2.187589 1.106758 3.709481 3.352776 2.456864 13 C 2.858571 2.537344 1.554441 2.473938 3.858902 14 H 3.868549 3.300726 2.196412 3.443812 4.896617 15 H 3.263855 3.282413 2.183603 2.755794 4.124448 16 C 2.471532 1.553868 2.538568 2.864249 3.295035 17 H 3.442212 2.196266 3.299379 3.871852 4.229650 18 H 2.753702 2.182944 3.286119 3.274863 3.316449 19 O 2.951715 2.482125 3.484909 3.428514 3.447836 20 O 3.439520 3.488004 2.482062 2.949244 4.237936 21 C 3.204954 3.320883 3.317408 3.195598 3.707004 22 H 4.278098 4.312175 4.309638 4.269130 4.694958 23 H 2.774869 3.368663 3.363210 2.763750 3.059060 6 7 8 9 10 6 H 0.000000 7 C 3.886534 0.000000 8 H 4.950665 1.105624 0.000000 9 C 3.322096 1.558814 2.251284 0.000000 10 H 4.249684 2.251856 2.467920 1.105749 0.000000 11 H 2.457010 3.512993 4.280963 2.199552 2.537733 12 H 4.317893 2.200057 2.537305 3.513985 4.279798 13 C 3.290142 2.927592 3.411939 2.481401 2.793397 14 H 4.224907 3.322855 3.521926 2.719588 2.572016 15 H 3.306614 3.941273 4.480946 3.454240 3.788443 16 C 3.858653 2.481045 2.794792 2.926268 3.406620 17 H 4.895486 2.717507 2.571846 3.317255 3.510977 18 H 4.126772 3.453853 3.788528 3.941548 4.476491 19 O 4.236539 1.444254 2.017508 2.382720 3.125263 20 O 3.458693 2.381589 3.120925 1.443921 2.017929 21 C 3.710852 2.344269 3.132086 2.344243 3.134454 22 H 4.700101 3.182996 3.736148 3.183480 3.739903 23 H 3.060562 2.877954 3.840997 2.877228 3.841787 11 12 13 14 15 11 H 0.000000 12 H 4.814865 0.000000 13 C 2.215375 3.513999 0.000000 14 H 2.557689 4.215619 1.102808 0.000000 15 H 2.527875 4.183464 1.104765 1.765429 0.000000 16 C 3.515069 2.214760 1.546345 2.195097 2.190052 17 H 4.213856 2.558806 2.195592 2.330167 2.917697 18 H 4.187411 2.525805 2.189880 2.914978 2.312219 19 O 4.330321 2.771648 4.233954 4.696315 5.177258 20 O 2.770662 4.333581 3.790544 4.082905 4.636560 21 C 3.871347 3.876284 4.513048 5.000286 5.354782 22 H 4.748478 4.752109 5.514243 5.895147 6.391687 23 H 3.898358 3.906504 4.629207 5.311032 5.300368 16 17 18 19 20 16 C 0.000000 17 H 1.102914 0.000000 18 H 1.104730 1.765683 0.000000 19 O 3.790102 4.081949 4.636013 0.000000 20 O 4.234119 4.691227 5.180173 2.302569 0.000000 21 C 4.513953 4.998484 5.357724 1.439941 1.439785 22 H 5.514485 5.892237 6.393695 2.054419 2.054128 23 H 4.631735 5.311716 5.305926 2.085124 2.085776 21 22 23 21 C 0.000000 22 H 1.097978 0.000000 23 H 1.098817 1.863715 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602498 -0.673420 1.469027 2 6 0 0.725799 -1.301601 0.096975 3 6 0 0.721670 1.301841 0.102767 4 6 0 0.592405 0.667322 1.471247 5 1 0 0.516360 -1.314350 2.331433 6 1 0 0.520719 1.304095 2.338051 7 6 0 -0.426575 -0.778485 -0.803707 8 1 0 -0.404598 -1.231892 -1.811846 9 6 0 -0.427318 0.780329 -0.802524 10 1 0 -0.402011 1.236026 -1.809689 11 1 0 0.705150 2.407406 0.150453 12 1 0 0.712042 -2.407442 0.139849 13 6 0 2.039342 0.776020 -0.532481 14 1 0 2.156569 1.171949 -1.555067 15 1 0 2.899743 1.157185 0.046249 16 6 0 2.040287 -0.770311 -0.538919 17 1 0 2.154319 -1.158195 -1.565058 18 1 0 2.902907 -1.154999 0.034080 19 8 0 -1.722045 -1.152081 -0.285967 20 8 0 -1.724738 1.150486 -0.288140 21 6 0 -2.320140 -0.000808 0.338758 22 1 0 -3.385861 -0.002141 0.074576 23 1 0 -2.088885 -0.000212 1.412965 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268932 1.1699943 1.0629547 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.1087206747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\endo_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000536 -0.000141 -0.000329 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.114028915037 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9970 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 0.000318046 -0.000631597 -0.001612262 2 6 0.000305239 -0.000169368 0.000098826 3 6 0.000206379 0.000326372 -0.000320951 4 6 -0.000508190 0.000530876 0.002154375 5 1 -0.000139017 -0.000167629 0.000500256 6 1 -0.000112816 0.000077467 -0.000589631 7 6 0.000154796 -0.000217521 -0.000095375 8 1 0.000235969 -0.000005401 0.000136597 9 6 0.000208861 0.000043132 -0.000114956 10 1 0.000145278 0.000078296 0.000021728 11 1 -0.000146434 0.000229628 -0.000105580 12 1 0.000028399 -0.000256544 -0.000177974 13 6 -0.000157768 -0.000018280 0.000202740 14 1 -0.000058271 0.000032686 0.000023268 15 1 0.000111459 -0.000033762 -0.000118057 16 6 -0.000121534 0.000090634 0.000384862 17 1 -0.000086107 -0.000021049 0.000049574 18 1 0.000102536 0.000085486 -0.000047646 19 8 -0.000104417 0.000001281 0.000149798 20 8 -0.000202685 0.000111256 -0.000017907 21 6 -0.000026321 -0.000084813 -0.000334585 22 1 0.000040818 0.000023319 -0.000019478 23 1 -0.000194219 -0.000024468 -0.000167622 ------------------------------------------------------------------- Cartesian Forces: Max 0.002154375 RMS 0.000386920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000817500 RMS 0.000147867 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -5.51D-06 DEPred=-6.15D-05 R= 8.95D-02 Trust test= 8.95D-02 RLast= 9.45D-02 DXMaxT set to 3.77D-01 ITU= -1 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00483 0.00662 0.00758 0.00807 0.01431 Eigenvalues --- 0.02030 0.02152 0.02789 0.03303 0.03700 Eigenvalues --- 0.04112 0.04378 0.04542 0.04837 0.04966 Eigenvalues --- 0.05064 0.05186 0.05644 0.06743 0.06938 Eigenvalues --- 0.07594 0.07716 0.07962 0.07966 0.08224 Eigenvalues --- 0.08598 0.08668 0.09604 0.09973 0.10404 Eigenvalues --- 0.11253 0.11614 0.12183 0.15479 0.15996 Eigenvalues --- 0.16634 0.18457 0.23154 0.24844 0.25748 Eigenvalues --- 0.27242 0.27566 0.27949 0.29461 0.29916 Eigenvalues --- 0.30275 0.30943 0.31375 0.31462 0.31556 Eigenvalues --- 0.31582 0.31582 0.31587 0.31592 0.31632 Eigenvalues --- 0.32739 0.34735 0.36317 0.37034 0.38137 Eigenvalues --- 0.40416 0.44650 0.72578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.04015866D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60998 0.48286 -0.30386 0.21101 Iteration 1 RMS(Cart)= 0.00433679 RMS(Int)= 0.00003306 Iteration 2 RMS(Cart)= 0.00002219 RMS(Int)= 0.00002695 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86114 0.00020 0.00006 0.00055 0.00061 2.86174 R2 2.53371 0.00082 0.00114 0.00011 0.00124 2.53495 R3 2.03701 0.00018 0.00033 0.00019 0.00052 2.03753 R4 2.93537 0.00018 -0.00037 0.00047 0.00012 2.93550 R5 2.09147 0.00025 0.00056 0.00014 0.00070 2.09217 R6 2.93639 0.00042 0.00113 -0.00016 0.00097 2.93735 R7 2.86096 0.00023 0.00006 0.00069 0.00075 2.86172 R8 2.93468 0.00042 0.00007 0.00099 0.00106 2.93574 R9 2.09139 0.00027 0.00059 0.00019 0.00078 2.09217 R10 2.93747 0.00012 0.00026 -0.00038 -0.00011 2.93735 R11 2.03702 0.00017 0.00031 0.00021 0.00052 2.03754 R12 2.08933 0.00024 0.00025 0.00033 0.00058 2.08991 R13 2.94573 0.00033 -0.00027 -0.00023 -0.00048 2.94525 R14 2.72925 0.00017 0.00014 0.00004 0.00019 2.72943 R15 2.08956 0.00016 0.00009 0.00043 0.00052 2.09009 R16 2.72861 0.00032 -0.00039 0.00095 0.00055 2.72916 R17 2.08400 -0.00002 -0.00010 -0.00004 -0.00014 2.08386 R18 2.08770 -0.00017 -0.00052 0.00002 -0.00050 2.08720 R19 2.92217 0.00018 0.00095 -0.00061 0.00033 2.92250 R20 2.08420 -0.00008 -0.00017 -0.00009 -0.00027 2.08394 R21 2.08764 -0.00012 -0.00045 -0.00003 -0.00047 2.08716 R22 2.72109 0.00026 -0.00006 0.00013 0.00008 2.72117 R23 2.72080 0.00023 -0.00041 0.00057 0.00015 2.72095 R24 2.07488 0.00003 0.00009 0.00021 0.00030 2.07518 R25 2.07646 0.00015 0.00088 -0.00049 0.00039 2.07685 A1 2.00094 -0.00004 0.00024 -0.00021 0.00003 2.00097 A2 2.07696 0.00001 0.00068 -0.00033 0.00041 2.07737 A3 2.20513 0.00004 -0.00091 0.00056 -0.00029 2.20484 A4 1.90214 0.00009 -0.00171 0.00073 -0.00100 1.90115 A5 1.95891 -0.00004 0.00002 -0.00022 -0.00019 1.95872 A6 1.87327 -0.00014 -0.00022 -0.00026 -0.00048 1.87280 A7 1.92808 -0.00005 -0.00075 0.00004 -0.00070 1.92738 A8 1.84954 -0.00002 0.00089 -0.00008 0.00083 1.85037 A9 1.94765 0.00016 0.00175 -0.00020 0.00154 1.94919 A10 1.89971 0.00016 0.00124 0.00085 0.00209 1.90179 A11 1.95892 -0.00003 -0.00003 -0.00015 -0.00018 1.95875 A12 1.87549 -0.00021 -0.00263 -0.00063 -0.00328 1.87221 A13 1.92788 0.00000 -0.00085 0.00032 -0.00053 1.92735 A14 1.84975 -0.00001 0.00043 0.00009 0.00053 1.85027 A15 1.94785 0.00009 0.00183 -0.00044 0.00138 1.94923 A16 2.00090 -0.00005 0.00028 -0.00022 0.00009 2.00098 A17 2.20501 0.00005 -0.00087 0.00056 -0.00022 2.20478 A18 2.07711 0.00001 0.00056 -0.00033 0.00031 2.07742 A19 1.95612 -0.00008 0.00088 -0.00107 -0.00018 1.95594 A20 1.91419 0.00007 0.00007 -0.00013 -0.00006 1.91413 A21 1.95031 0.00005 -0.00302 0.00162 -0.00144 1.94887 A22 1.99412 0.00000 0.00078 -0.00087 -0.00010 1.99402 A23 1.81174 0.00007 0.00094 0.00060 0.00153 1.81328 A24 1.83172 -0.00012 0.00014 0.00008 0.00026 1.83199 A25 1.91336 0.00001 0.00098 -0.00015 0.00083 1.91419 A26 1.95589 -0.00005 -0.00008 -0.00052 -0.00059 1.95530 A27 1.95093 0.00009 -0.00233 0.00142 -0.00094 1.94999 A28 1.99480 -0.00001 0.00044 -0.00126 -0.00082 1.99398 A29 1.83077 -0.00004 0.00091 -0.00004 0.00091 1.83168 A30 1.81254 0.00000 -0.00010 0.00073 0.00064 1.81318 A31 1.92581 -0.00003 0.00053 -0.00024 0.00029 1.92610 A32 1.90646 -0.00004 -0.00012 0.00009 -0.00003 1.90642 A33 1.91823 0.00011 -0.00027 0.00000 -0.00025 1.91798 A34 1.85364 0.00000 -0.00011 -0.00007 -0.00018 1.85346 A35 1.93381 -0.00005 0.00042 0.00011 0.00053 1.93434 A36 1.92487 0.00001 -0.00045 0.00010 -0.00035 1.92452 A37 1.91738 0.00004 0.00067 0.00010 0.00077 1.91815 A38 1.92619 -0.00002 -0.00009 -0.00027 -0.00036 1.92583 A39 1.90628 0.00004 0.00030 0.00008 0.00037 1.90666 A40 1.93438 -0.00006 -0.00029 0.00006 -0.00023 1.93414 A41 1.92467 0.00002 -0.00030 0.00020 -0.00010 1.92457 A42 1.85394 -0.00003 -0.00032 -0.00017 -0.00049 1.85345 A43 1.89788 0.00026 0.00104 0.00100 0.00221 1.90008 A44 1.89832 0.00015 0.00082 0.00084 0.00179 1.90011 A45 1.85319 -0.00022 0.00174 -0.00026 0.00160 1.85479 A46 1.87318 0.00006 -0.00022 0.00003 -0.00023 1.87295 A47 1.91469 0.00013 0.00023 -0.00009 0.00013 1.91482 A48 1.87297 0.00003 -0.00119 0.00122 -0.00001 1.87296 A49 1.91579 0.00007 0.00017 -0.00054 -0.00038 1.91542 A50 2.02583 -0.00008 -0.00055 -0.00033 -0.00088 2.02496 D1 -0.98238 -0.00013 -0.00676 -0.00114 -0.00790 -0.99028 D2 -3.12388 -0.00011 -0.00461 -0.00157 -0.00619 -3.13006 D3 1.01325 -0.00019 -0.00667 -0.00100 -0.00767 1.00558 D4 2.14200 0.00015 0.01041 -0.00038 0.00999 2.15199 D5 0.00051 0.00018 0.01255 -0.00081 0.01171 0.01221 D6 -2.14556 0.00010 0.01049 -0.00024 0.01022 -2.13533 D7 -0.01129 0.00032 0.01003 0.00209 0.01212 0.00082 D8 -3.13243 -0.00016 -0.00912 0.00116 -0.00798 -3.14041 D9 -3.13420 0.00001 -0.00855 0.00127 -0.00731 -3.14151 D10 0.02785 -0.00046 -0.02770 0.00034 -0.02741 0.00044 D11 -3.10899 -0.00004 0.00184 -0.00285 -0.00101 -3.11000 D12 0.93999 -0.00004 0.00007 -0.00077 -0.00069 0.93930 D13 -1.08371 0.00003 0.00163 -0.00173 -0.00013 -1.08383 D14 -0.94909 -0.00006 0.00023 -0.00260 -0.00238 -0.95147 D15 3.09988 -0.00006 -0.00155 -0.00051 -0.00206 3.09782 D16 1.07619 0.00001 0.00002 -0.00148 -0.00150 1.07469 D17 1.16319 0.00009 0.00245 -0.00286 -0.00041 1.16279 D18 -1.07101 0.00009 0.00068 -0.00077 -0.00009 -1.07110 D19 -3.09471 0.00016 0.00224 -0.00174 0.00047 -3.09424 D20 -0.95321 -0.00011 -0.00078 -0.00094 -0.00172 -0.95493 D21 -3.09131 -0.00005 -0.00081 -0.00090 -0.00171 -3.09302 D22 1.15990 -0.00003 -0.00054 -0.00059 -0.00113 1.15877 D23 1.07739 -0.00009 -0.00242 -0.00026 -0.00269 1.07470 D24 -1.06071 -0.00003 -0.00245 -0.00022 -0.00267 -1.06338 D25 -3.09268 -0.00001 -0.00218 0.00009 -0.00209 -3.09477 D26 -3.10620 -0.00007 -0.00175 -0.00037 -0.00214 -3.10834 D27 1.03888 -0.00001 -0.00179 -0.00032 -0.00212 1.03676 D28 -0.99309 0.00001 -0.00152 -0.00001 -0.00155 -0.99464 D29 0.99846 -0.00037 -0.00814 -0.00166 -0.00979 0.98866 D30 -2.16198 0.00007 0.00953 -0.00079 0.00872 -2.15326 D31 3.13799 -0.00027 -0.00837 -0.00076 -0.00911 3.12888 D32 -0.02244 0.00017 0.00931 0.00011 0.00940 -0.01304 D33 -0.99735 -0.00033 -0.00790 -0.00185 -0.00976 -1.00710 D34 2.12541 0.00012 0.00977 -0.00098 0.00876 2.13416 D35 -0.93840 0.00007 0.00113 -0.00045 0.00068 -0.93773 D36 3.11051 0.00011 -0.00018 0.00174 0.00156 3.11207 D37 1.08397 0.00009 0.00147 0.00025 0.00175 1.08572 D38 -3.09654 0.00000 0.00088 -0.00104 -0.00017 -3.09671 D39 0.95237 0.00004 -0.00043 0.00115 0.00072 0.95309 D40 -1.07416 0.00001 0.00122 -0.00034 0.00090 -1.07326 D41 1.07411 -0.00010 -0.00111 -0.00073 -0.00186 1.07226 D42 -1.16016 -0.00006 -0.00242 0.00146 -0.00097 -1.16113 D43 3.09649 -0.00009 -0.00077 -0.00004 -0.00078 3.09571 D44 3.09357 0.00013 0.00090 0.00015 0.00105 3.09462 D45 -1.15813 0.00009 0.00100 -0.00002 0.00098 -1.15715 D46 0.95587 0.00014 0.00020 0.00016 0.00036 0.95624 D47 1.06461 0.00005 0.00051 -0.00057 -0.00006 1.06456 D48 3.09610 0.00001 0.00061 -0.00073 -0.00013 3.09597 D49 -1.07308 0.00007 -0.00019 -0.00055 -0.00074 -1.07383 D50 -1.03497 0.00000 0.00022 -0.00075 -0.00053 -1.03550 D51 0.99652 -0.00004 0.00032 -0.00092 -0.00060 0.99592 D52 3.11052 0.00002 -0.00048 -0.00074 -0.00121 3.10931 D53 -0.00327 0.00005 0.00116 0.00124 0.00240 -0.00087 D54 2.20920 -0.00001 0.00222 -0.00057 0.00165 2.21085 D55 -2.10054 -0.00004 0.00288 -0.00033 0.00256 -2.09798 D56 -2.21621 0.00010 -0.00071 0.00348 0.00277 -2.21344 D57 -0.00374 0.00003 0.00036 0.00166 0.00202 -0.00172 D58 1.96970 0.00001 0.00102 0.00191 0.00293 1.97264 D59 2.09424 0.00008 -0.00230 0.00313 0.00082 2.09506 D60 -1.97647 0.00002 -0.00123 0.00131 0.00007 -1.97640 D61 -0.00303 -0.00001 -0.00057 0.00156 0.00099 -0.00205 D62 1.80814 0.00006 0.00523 0.00118 0.00641 1.81455 D63 -2.36360 0.00004 0.00526 0.00113 0.00638 -2.35722 D64 -0.26522 0.00002 0.00662 0.00045 0.00708 -0.25815 D65 -1.80180 -0.00005 -0.00618 -0.00363 -0.00980 -1.81160 D66 0.27033 -0.00001 -0.00568 -0.00309 -0.00876 0.26157 D67 2.36941 -0.00004 -0.00482 -0.00419 -0.00899 2.36041 D68 -0.00387 0.00004 0.00228 0.00088 0.00316 -0.00070 D69 2.12938 0.00001 0.00244 0.00064 0.00308 2.13246 D70 -2.10589 -0.00005 0.00168 0.00060 0.00227 -2.10362 D71 -2.13682 0.00005 0.00151 0.00110 0.00262 -2.13420 D72 -0.00357 0.00001 0.00167 0.00086 0.00253 -0.00104 D73 2.04435 -0.00004 0.00091 0.00082 0.00173 2.04607 D74 2.09904 0.00007 0.00167 0.00106 0.00273 2.10178 D75 -2.05090 0.00004 0.00183 0.00082 0.00265 -2.04825 D76 -0.00298 -0.00002 0.00107 0.00077 0.00184 -0.00114 D77 0.43860 -0.00007 -0.01019 -0.00255 -0.01272 0.42587 D78 2.43745 -0.00012 -0.01084 -0.00127 -0.01208 2.42537 D79 -1.63052 -0.00010 -0.01153 -0.00172 -0.01325 -1.64377 D80 -0.44089 0.00010 0.00986 0.00370 0.01355 -0.42734 D81 -2.43989 0.00013 0.00986 0.00323 0.01306 -2.42683 D82 1.62750 0.00017 0.01123 0.00316 0.01441 1.64191 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.032327 0.001800 NO RMS Displacement 0.004332 0.001200 NO Predicted change in Energy=-2.579284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.992687 -0.194582 -0.230672 2 6 0 -2.489484 -0.325409 -0.101894 3 6 0 -3.367277 2.126480 -0.137796 4 6 0 -4.444827 1.068236 -0.248581 5 1 0 -4.591789 -1.088542 -0.297455 6 1 0 -5.474568 1.376824 -0.332043 7 6 0 -1.814470 0.454666 -1.263308 8 1 0 -0.712344 0.366681 -1.237565 9 6 0 -2.339147 1.922104 -1.284367 10 1 0 -1.542774 2.689472 -1.269159 11 1 0 -3.782756 3.152202 -0.169587 12 1 0 -2.159467 -1.382206 -0.102983 13 6 0 -2.593826 1.860880 1.184069 14 1 0 -1.762323 2.577022 1.292517 15 1 0 -3.267096 2.038410 2.041454 16 6 0 -2.072114 0.405168 1.205071 17 1 0 -0.975893 0.383365 1.323111 18 1 0 -2.486298 -0.137249 2.073467 19 8 0 -2.175792 -0.089147 -2.551668 20 8 0 -2.948926 2.081074 -2.583845 21 6 0 -3.143698 0.780025 -3.169119 22 1 0 -2.881701 0.857607 -4.232719 23 1 0 -4.158629 0.421354 -2.947484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514370 0.000000 3 C 2.405638 2.604529 0.000000 4 C 1.341440 2.405646 1.514354 0.000000 5 H 1.078216 2.245062 3.444022 2.162332 0.000000 6 H 2.162305 3.444022 2.245082 1.078220 2.618878 7 C 2.496495 1.553398 2.544199 2.885294 3.320823 8 H 3.476995 2.219677 3.369725 3.924500 4.248714 9 C 2.885277 2.544044 1.553526 2.497165 3.887465 10 H 3.924066 3.368721 2.219404 3.477341 4.951171 11 H 3.353918 3.710918 1.107131 2.188034 4.319120 12 H 2.188024 1.107128 3.710916 3.353914 2.457692 13 C 2.860635 2.538592 1.554380 2.471231 3.858221 14 H 3.869937 3.301098 2.196511 3.441983 4.895942 15 H 3.267307 3.284244 2.183328 2.751827 4.123486 16 C 2.471772 1.554380 2.538436 2.860513 3.292038 17 H 3.442282 2.196351 3.300215 3.869466 4.226990 18 H 2.753462 2.183485 3.284856 3.268171 3.310487 19 O 2.949448 2.481052 3.486463 3.433988 3.452146 20 O 3.435908 3.487453 2.481982 2.952460 4.239463 21 C 3.210157 3.325335 3.324432 3.210225 3.719538 22 H 4.284597 4.314752 4.314420 4.284984 4.711497 23 H 2.790695 3.382467 3.380538 2.790061 3.080595 6 7 8 9 10 6 H 0.000000 7 C 3.887666 0.000000 8 H 4.951680 1.105932 0.000000 9 C 3.321914 1.558559 2.251226 0.000000 10 H 4.249734 2.251269 2.466976 1.106027 0.000000 11 H 2.457761 3.513841 4.281020 2.199973 2.537853 12 H 4.319098 2.199881 2.537725 3.513747 4.280052 13 C 3.291138 2.928224 3.411292 2.482294 2.794567 14 H 4.226161 3.322553 3.519854 2.720656 2.573525 15 H 3.308190 3.942058 4.480334 3.454808 3.789107 16 C 3.857918 2.482283 2.795876 2.927406 3.408822 17 H 4.895362 2.719901 2.574257 3.320410 3.515587 18 H 4.124155 3.454821 3.789959 3.941781 4.478140 19 O 4.237656 1.444353 2.018991 2.382829 3.125103 20 O 3.456219 2.382438 3.123125 1.444211 2.018863 21 C 3.719963 2.346235 3.132608 2.346048 3.133496 22 H 4.712517 3.180997 3.730692 3.181242 3.732444 23 H 3.079797 2.886630 3.847556 2.885953 3.847575 11 12 13 14 15 11 H 0.000000 12 H 4.816675 0.000000 13 C 2.216631 3.516075 0.000000 14 H 2.559439 4.216708 1.102731 0.000000 15 H 2.528861 4.186415 1.104499 1.765036 0.000000 16 C 3.515989 2.216606 1.546520 2.195579 2.189749 17 H 4.215814 2.559655 2.195470 2.330566 2.916299 18 H 4.187192 2.528571 2.189774 2.915697 2.311745 19 O 4.331627 2.769174 4.234749 4.696507 5.178245 20 O 2.769699 4.332693 3.791010 4.084136 4.636425 21 C 3.877218 3.878807 4.518945 5.004357 5.361794 22 H 4.752485 4.753220 5.516433 5.893863 6.395942 23 H 3.913506 3.916715 4.646566 5.326048 5.319699 16 17 18 19 20 16 C 0.000000 17 H 1.102773 0.000000 18 H 1.104480 1.765048 0.000000 19 O 3.790539 4.083741 4.635796 0.000000 20 O 4.234778 4.694612 5.179337 2.304047 0.000000 21 C 4.519109 5.003684 5.362674 1.439982 1.439865 22 H 5.516312 5.892729 6.396410 2.054406 2.054307 23 H 4.647313 5.326277 5.321529 2.085407 2.085734 21 22 23 21 C 0.000000 22 H 1.098138 0.000000 23 H 1.099023 1.863516 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601126 -0.672515 1.469062 2 6 0 0.724404 -1.302405 0.097436 3 6 0 0.723944 1.302122 0.100552 4 6 0 0.601472 0.668924 1.470709 5 1 0 0.523699 -1.312299 2.333486 6 1 0 0.524749 1.306577 2.336776 7 6 0 -0.427983 -0.778660 -0.802975 8 1 0 -0.406159 -1.232077 -1.811450 9 6 0 -0.427831 0.779898 -0.801746 10 1 0 -0.404180 1.234897 -1.809571 11 1 0 0.707101 2.408138 0.147278 12 1 0 0.708159 -2.408534 0.141571 13 6 0 2.040168 0.774187 -0.535793 14 1 0 2.156269 1.167871 -1.559292 15 1 0 2.901544 1.155866 0.040637 16 6 0 2.040126 -0.772331 -0.538169 17 1 0 2.155151 -1.162692 -1.563106 18 1 0 2.902103 -1.155875 0.036085 19 8 0 -1.722707 -1.151920 -0.282856 20 8 0 -1.723522 1.152127 -0.283696 21 6 0 -2.325914 0.000189 0.335477 22 1 0 -3.389007 -0.000272 0.060270 23 1 0 -2.106659 0.000291 1.412407 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269068 1.1687024 1.0614141 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0072720943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\endo_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000418 -0.000278 0.000395 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.114056860906 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 0.9970 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 -0.000027297 0.000082927 0.000104958 2 6 0.000037103 -0.000036243 -0.000114177 3 6 0.000011370 0.000047757 -0.000115650 4 6 0.000037967 -0.000077204 -0.000041574 5 1 0.000035390 0.000004976 -0.000012713 6 1 0.000036019 0.000020998 -0.000028313 7 6 -0.000105030 -0.000130605 -0.000076267 8 1 0.000048121 -0.000026389 0.000022532 9 6 -0.000097486 0.000031610 -0.000012549 10 1 0.000001449 0.000032288 -0.000006753 11 1 -0.000015381 -0.000001253 -0.000048314 12 1 -0.000012476 -0.000016681 -0.000038273 13 6 0.000000407 -0.000029704 0.000037724 14 1 -0.000003708 0.000005257 0.000013225 15 1 0.000025579 0.000008196 -0.000002564 16 6 0.000003391 0.000024210 0.000038547 17 1 -0.000007223 -0.000015067 0.000022515 18 1 0.000012937 0.000006846 -0.000014409 19 8 0.000072283 0.000069126 0.000097349 20 8 -0.000007860 0.000037019 0.000120367 21 6 -0.000038783 -0.000066488 0.000067637 22 1 0.000026276 0.000018576 0.000004893 23 1 -0.000033047 0.000009848 -0.000018192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130605 RMS 0.000049917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151214 RMS 0.000028508 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -2.79D-05 DEPred=-2.58D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.07D-02 DXNew= 6.3321D-01 1.8197D-01 Trust test= 1.08D+00 RLast= 6.07D-02 DXMaxT set to 3.77D-01 ITU= 1 -1 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00485 0.00608 0.00695 0.00770 0.01437 Eigenvalues --- 0.02097 0.02306 0.02766 0.03301 0.03705 Eigenvalues --- 0.04124 0.04521 0.04701 0.04868 0.04961 Eigenvalues --- 0.05064 0.05181 0.05708 0.06916 0.07066 Eigenvalues --- 0.07635 0.07721 0.07961 0.07971 0.08386 Eigenvalues --- 0.08562 0.08825 0.09595 0.09970 0.10432 Eigenvalues --- 0.11274 0.11637 0.12251 0.15370 0.16000 Eigenvalues --- 0.16659 0.18477 0.23023 0.24854 0.25782 Eigenvalues --- 0.27263 0.27608 0.28101 0.29476 0.30109 Eigenvalues --- 0.30268 0.31107 0.31434 0.31463 0.31564 Eigenvalues --- 0.31581 0.31582 0.31588 0.31598 0.31633 Eigenvalues --- 0.32954 0.34896 0.36320 0.37006 0.38429 Eigenvalues --- 0.40584 0.44856 0.72219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.85976055D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83984 0.10458 0.06932 -0.07218 0.05844 Iteration 1 RMS(Cart)= 0.00051093 RMS(Int)= 0.00000676 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86174 -0.00003 -0.00006 0.00000 -0.00006 2.86169 R2 2.53495 -0.00005 0.00016 -0.00022 -0.00006 2.53490 R3 2.03753 -0.00002 0.00002 -0.00006 -0.00005 2.03748 R4 2.93550 -0.00009 -0.00008 -0.00009 -0.00017 2.93533 R5 2.09217 0.00001 0.00005 -0.00003 0.00002 2.09219 R6 2.93735 0.00005 0.00008 0.00003 0.00011 2.93746 R7 2.86172 -0.00003 -0.00008 0.00002 -0.00006 2.86166 R8 2.93574 -0.00015 -0.00020 -0.00024 -0.00044 2.93530 R9 2.09217 0.00001 0.00004 -0.00004 0.00000 2.09218 R10 2.93735 0.00007 0.00012 0.00009 0.00021 2.93756 R11 2.03754 -0.00003 0.00001 -0.00007 -0.00006 2.03748 R12 2.08991 0.00005 -0.00002 0.00015 0.00013 2.09004 R13 2.94525 0.00008 -0.00002 0.00020 0.00018 2.94543 R14 2.72943 -0.00014 -0.00005 -0.00026 -0.00030 2.72913 R15 2.09009 0.00002 -0.00005 0.00012 0.00007 2.09016 R16 2.72916 -0.00013 -0.00021 -0.00005 -0.00026 2.72890 R17 2.08386 0.00000 0.00001 -0.00002 -0.00001 2.08385 R18 2.08720 -0.00002 -0.00004 -0.00001 -0.00005 2.08715 R19 2.92250 0.00003 0.00018 -0.00009 0.00009 2.92258 R20 2.08394 0.00000 0.00002 -0.00005 -0.00003 2.08391 R21 2.08716 -0.00002 -0.00003 -0.00002 -0.00006 2.08711 R22 2.72117 0.00001 -0.00004 0.00002 -0.00001 2.72116 R23 2.72095 0.00001 -0.00012 0.00017 0.00004 2.72100 R24 2.07518 0.00000 -0.00003 0.00010 0.00007 2.07525 R25 2.07685 0.00002 0.00012 -0.00007 0.00005 2.07690 A1 2.00097 0.00002 0.00004 0.00006 0.00010 2.00108 A2 2.07737 -0.00004 0.00008 -0.00029 -0.00020 2.07717 A3 2.20484 0.00002 -0.00014 0.00023 0.00010 2.20494 A4 1.90115 -0.00002 -0.00012 0.00017 0.00005 1.90119 A5 1.95872 0.00001 0.00002 -0.00007 -0.00004 1.95867 A6 1.87280 -0.00002 -0.00010 -0.00022 -0.00032 1.87248 A7 1.92738 0.00000 -0.00008 0.00003 -0.00005 1.92733 A8 1.85037 0.00001 0.00009 -0.00007 0.00002 1.85039 A9 1.94919 0.00002 0.00019 0.00015 0.00034 1.94954 A10 1.90179 -0.00002 -0.00015 -0.00027 -0.00042 1.90137 A11 1.95875 0.00001 0.00001 -0.00007 -0.00006 1.95869 A12 1.87221 -0.00001 -0.00002 0.00017 0.00015 1.87237 A13 1.92735 -0.00002 -0.00012 -0.00006 -0.00018 1.92718 A14 1.85027 0.00001 0.00005 0.00001 0.00006 1.85033 A15 1.94923 0.00002 0.00023 0.00022 0.00044 1.94966 A16 2.00098 0.00002 0.00003 0.00006 0.00010 2.00108 A17 2.20478 0.00002 -0.00014 0.00025 0.00012 2.20491 A18 2.07742 -0.00004 0.00007 -0.00031 -0.00022 2.07720 A19 1.95594 0.00000 0.00017 -0.00037 -0.00020 1.95574 A20 1.91413 0.00000 0.00007 0.00004 0.00012 1.91425 A21 1.94887 -0.00001 -0.00050 0.00038 -0.00013 1.94874 A22 1.99402 0.00001 0.00015 -0.00005 0.00009 1.99412 A23 1.81328 0.00001 0.00001 0.00012 0.00012 1.81340 A24 1.83199 0.00000 0.00005 -0.00006 0.00000 1.83198 A25 1.91419 0.00002 0.00008 -0.00003 0.00004 1.91423 A26 1.95530 0.00000 0.00010 -0.00001 0.00009 1.95538 A27 1.94999 -0.00005 -0.00049 -0.00019 -0.00068 1.94931 A28 1.99398 0.00001 0.00022 0.00002 0.00024 1.99422 A29 1.83168 0.00002 0.00012 0.00001 0.00014 1.83182 A30 1.81318 0.00001 -0.00007 0.00021 0.00014 1.81332 A31 1.92610 0.00000 0.00004 -0.00005 -0.00001 1.92608 A32 1.90642 0.00001 -0.00001 0.00009 0.00007 1.90650 A33 1.91798 0.00000 0.00002 0.00008 0.00010 1.91808 A34 1.85346 -0.00001 -0.00002 -0.00014 -0.00016 1.85330 A35 1.93434 0.00000 0.00000 -0.00002 -0.00002 1.93432 A36 1.92452 0.00000 -0.00003 0.00005 0.00001 1.92453 A37 1.91815 -0.00001 -0.00001 -0.00002 -0.00002 1.91813 A38 1.92583 0.00001 0.00006 0.00006 0.00012 1.92596 A39 1.90666 0.00000 -0.00002 -0.00005 -0.00007 1.90658 A40 1.93414 0.00001 0.00002 0.00012 0.00014 1.93428 A41 1.92457 0.00000 -0.00005 0.00002 -0.00003 1.92454 A42 1.85345 -0.00001 0.00000 -0.00014 -0.00014 1.85331 A43 1.90008 -0.00001 -0.00008 0.00018 0.00015 1.90023 A44 1.90011 -0.00003 -0.00007 0.00015 0.00011 1.90023 A45 1.85479 0.00001 0.00029 -0.00011 0.00022 1.85501 A46 1.87295 -0.00001 -0.00005 -0.00010 -0.00016 1.87279 A47 1.91482 0.00003 0.00002 0.00020 0.00021 1.91503 A48 1.87296 -0.00004 -0.00023 -0.00005 -0.00029 1.87267 A49 1.91542 0.00000 0.00002 0.00002 0.00004 1.91545 A50 2.02496 0.00000 -0.00003 0.00002 0.00000 2.02495 D1 -0.99028 0.00003 0.00031 0.00086 0.00117 -0.98911 D2 -3.13006 0.00004 0.00048 0.00075 0.00123 -3.12883 D3 1.00558 0.00003 0.00030 0.00075 0.00105 1.00662 D4 2.15199 -0.00001 0.00015 0.00042 0.00057 2.15256 D5 0.01221 0.00000 0.00032 0.00031 0.00063 0.01284 D6 -2.13533 -0.00001 0.00014 0.00031 0.00045 -2.13489 D7 0.00082 -0.00003 -0.00042 -0.00105 -0.00147 -0.00065 D8 -3.14041 -0.00003 -0.00006 -0.00182 -0.00189 3.14088 D9 -3.14151 0.00001 -0.00024 -0.00058 -0.00082 3.14085 D10 0.00044 0.00001 0.00012 -0.00135 -0.00124 -0.00080 D11 -3.11000 0.00000 0.00050 -0.00067 -0.00017 -3.11017 D12 0.93930 -0.00001 0.00011 -0.00035 -0.00024 0.93906 D13 -1.08383 0.00000 0.00030 -0.00052 -0.00023 -1.08406 D14 -0.95147 -0.00001 0.00039 -0.00062 -0.00023 -0.95170 D15 3.09782 -0.00002 0.00000 -0.00030 -0.00030 3.09753 D16 1.07469 -0.00001 0.00020 -0.00047 -0.00028 1.07441 D17 1.16279 0.00002 0.00063 -0.00047 0.00017 1.16295 D18 -1.07110 0.00001 0.00025 -0.00015 0.00010 -1.07100 D19 -3.09424 0.00002 0.00044 -0.00032 0.00011 -3.09412 D20 -0.95493 0.00001 0.00007 -0.00011 -0.00004 -0.95497 D21 -3.09302 0.00000 0.00001 -0.00029 -0.00028 -3.09330 D22 1.15877 0.00001 -0.00001 -0.00013 -0.00014 1.15864 D23 1.07470 -0.00001 -0.00007 -0.00005 -0.00013 1.07458 D24 -1.06338 -0.00002 -0.00014 -0.00023 -0.00037 -1.06374 D25 -3.09477 -0.00001 -0.00016 -0.00007 -0.00022 -3.09500 D26 -3.10834 0.00001 0.00000 0.00002 0.00002 -3.10833 D27 1.03676 0.00000 -0.00006 -0.00016 -0.00022 1.03654 D28 -0.99464 0.00000 -0.00008 0.00000 -0.00008 -0.99472 D29 0.98866 0.00002 0.00026 0.00084 0.00110 0.98976 D30 -2.15326 0.00002 -0.00006 0.00155 0.00148 -2.15178 D31 3.12888 -0.00001 0.00001 0.00053 0.00054 3.12942 D32 -0.01304 -0.00001 -0.00031 0.00124 0.00092 -0.01212 D33 -1.00710 0.00002 0.00029 0.00087 0.00116 -1.00594 D34 2.13416 0.00002 -0.00003 0.00158 0.00154 2.13570 D35 -0.93773 0.00002 0.00013 -0.00026 -0.00013 -0.93786 D36 3.11207 -0.00001 -0.00031 -0.00024 -0.00055 3.11152 D37 1.08572 0.00002 0.00003 -0.00038 -0.00034 1.08538 D38 -3.09671 0.00003 0.00029 0.00005 0.00034 -3.09637 D39 0.95309 0.00000 -0.00014 0.00007 -0.00008 0.95301 D40 -1.07326 0.00003 0.00019 -0.00007 0.00013 -1.07313 D41 1.07226 0.00000 0.00006 -0.00018 -0.00012 1.07213 D42 -1.16113 -0.00002 -0.00038 -0.00017 -0.00054 -1.16167 D43 3.09571 0.00000 -0.00004 -0.00030 -0.00033 3.09537 D44 3.09462 -0.00001 0.00009 -0.00028 -0.00019 3.09442 D45 -1.15715 -0.00002 0.00008 -0.00043 -0.00036 -1.15751 D46 0.95624 -0.00001 0.00004 -0.00027 -0.00023 0.95601 D47 1.06456 0.00001 0.00024 -0.00006 0.00019 1.06474 D48 3.09597 0.00000 0.00023 -0.00020 0.00002 3.09600 D49 -1.07383 0.00001 0.00020 -0.00005 0.00015 -1.07367 D50 -1.03550 0.00001 0.00022 -0.00011 0.00011 -1.03539 D51 0.99592 0.00000 0.00021 -0.00026 -0.00005 0.99587 D52 3.10931 0.00001 0.00018 -0.00011 0.00008 3.10938 D53 -0.00087 -0.00001 -0.00025 0.00020 -0.00005 -0.00092 D54 2.21085 0.00001 0.00012 0.00017 0.00029 2.21114 D55 -2.09798 0.00003 0.00022 0.00044 0.00066 -2.09732 D56 -2.21344 -0.00001 -0.00066 0.00071 0.00005 -2.21340 D57 -0.00172 0.00001 -0.00029 0.00067 0.00039 -0.00134 D58 1.97264 0.00003 -0.00019 0.00094 0.00075 1.97339 D59 2.09506 -0.00003 -0.00078 0.00063 -0.00015 2.09492 D60 -1.97640 -0.00001 -0.00040 0.00060 0.00019 -1.97621 D61 -0.00205 0.00002 -0.00031 0.00087 0.00056 -0.00148 D62 1.81455 -0.00003 0.00068 -0.00035 0.00033 1.81489 D63 -2.35722 -0.00004 0.00064 -0.00053 0.00011 -2.35712 D64 -0.25815 -0.00002 0.00083 -0.00056 0.00027 -0.25788 D65 -1.81160 -0.00001 -0.00022 -0.00077 -0.00098 -1.81258 D66 0.26157 -0.00001 -0.00031 -0.00090 -0.00121 0.26036 D67 2.36041 0.00001 -0.00004 -0.00078 -0.00081 2.35960 D68 -0.00070 0.00000 -0.00015 0.00005 -0.00010 -0.00080 D69 2.13246 0.00000 -0.00007 0.00020 0.00013 2.13259 D70 -2.10362 0.00000 -0.00009 0.00012 0.00003 -2.10359 D71 -2.13420 -0.00001 -0.00022 0.00008 -0.00014 -2.13434 D72 -0.00104 0.00000 -0.00014 0.00023 0.00009 -0.00095 D73 2.04607 0.00000 -0.00016 0.00015 -0.00001 2.04606 D74 2.10178 0.00000 -0.00017 0.00024 0.00007 2.10184 D75 -2.04825 0.00001 -0.00009 0.00039 0.00030 -2.04795 D76 -0.00114 0.00001 -0.00011 0.00031 0.00019 -0.00094 D77 0.42587 0.00002 -0.00100 -0.00001 -0.00100 0.42488 D78 2.42537 -0.00002 -0.00114 -0.00016 -0.00130 2.42407 D79 -1.64377 0.00000 -0.00120 -0.00007 -0.00128 -1.64504 D80 -0.42734 -0.00001 0.00078 0.00063 0.00141 -0.42593 D81 -2.42683 0.00002 0.00081 0.00082 0.00162 -2.42521 D82 1.64191 0.00004 0.00098 0.00081 0.00180 1.64371 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003747 0.001800 NO RMS Displacement 0.000511 0.001200 YES Predicted change in Energy=-4.404070D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.992554 -0.194533 -0.230109 2 6 0 -2.489351 -0.325529 -0.101847 3 6 0 -3.367171 2.126584 -0.137780 4 6 0 -4.444568 1.068282 -0.249072 5 1 0 -4.591618 -1.088531 -0.296309 6 1 0 -5.474106 1.377033 -0.334026 7 6 0 -1.814611 0.454623 -1.263249 8 1 0 -0.712424 0.366510 -1.237557 9 6 0 -2.339294 1.922161 -1.284254 10 1 0 -1.543054 2.689729 -1.269463 11 1 0 -3.782758 3.152254 -0.169935 12 1 0 -2.159477 -1.382380 -0.103302 13 6 0 -2.593697 1.860805 1.184164 14 1 0 -1.762216 2.576951 1.292715 15 1 0 -3.266870 2.038348 2.041588 16 6 0 -2.071921 0.405067 1.205155 17 1 0 -0.975738 0.383143 1.323383 18 1 0 -2.486160 -0.137353 2.073485 19 8 0 -2.176198 -0.089173 -2.551362 20 8 0 -2.950040 2.081017 -2.583140 21 6 0 -3.143960 0.780053 -3.168946 22 1 0 -2.881064 0.858325 -4.232310 23 1 0 -4.159036 0.421052 -2.948386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514341 0.000000 3 C 2.405663 2.604749 0.000000 4 C 1.341409 2.405672 1.514323 0.000000 5 H 1.078189 2.244886 3.444033 2.162336 0.000000 6 H 2.162317 3.444036 2.244887 1.078189 2.619009 7 C 2.496441 1.553309 2.544126 2.884755 3.320853 8 H 3.476920 2.219510 3.369726 3.924091 4.248675 9 C 2.885288 2.544154 1.553294 2.496576 3.887578 10 H 3.924190 3.369063 2.219288 3.476934 4.951365 11 H 3.353896 3.711133 1.107133 2.187966 4.319083 12 H 2.187974 1.107137 3.711138 3.353899 2.457419 13 C 2.860312 2.538655 1.554489 2.471434 3.857729 14 H 3.869693 3.301200 2.196594 3.442122 4.895536 15 H 3.266953 3.284321 2.183459 2.752295 4.122874 16 C 2.471504 1.554437 2.538655 2.860784 3.291520 17 H 3.442125 2.196480 3.300535 3.869730 4.226561 18 H 2.753005 2.183458 3.285010 3.268515 3.309625 19 O 2.949316 2.480736 3.486169 3.433037 3.452279 20 O 3.435363 3.487193 2.481100 2.950783 4.239151 21 C 3.210404 3.325345 3.324295 3.209411 3.720129 22 H 4.285036 4.314588 4.313926 4.284251 4.712572 23 H 2.792077 3.383492 3.381627 2.790472 3.082122 6 7 8 9 10 6 H 0.000000 7 C 3.886669 0.000000 8 H 4.950872 1.106002 0.000000 9 C 3.320714 1.558654 2.251430 0.000000 10 H 4.248691 2.251550 2.467450 1.106064 0.000000 11 H 2.457437 3.513709 4.281020 2.199641 2.537550 12 H 4.319069 2.199771 2.537541 3.513826 4.280418 13 C 3.291761 2.928165 3.411280 2.482251 2.794861 14 H 4.226608 3.322645 3.519998 2.720760 2.574005 15 H 3.309497 3.941978 4.480294 3.454725 3.789314 16 C 3.858582 2.482274 2.795811 2.927494 3.409269 17 H 4.895930 2.720199 2.574495 3.320788 3.516395 18 H 4.125202 3.454737 3.789857 3.941774 4.478520 19 O 4.235862 1.444194 2.019001 2.382778 3.125129 20 O 3.453261 2.382534 3.123628 1.444074 2.018882 21 C 3.717893 2.346221 3.132674 2.346052 3.133336 22 H 4.710577 3.180506 3.730071 3.180612 3.731323 23 H 3.078666 2.887411 3.848252 2.886889 3.848252 11 12 13 14 15 11 H 0.000000 12 H 4.816885 0.000000 13 C 2.217045 3.516300 0.000000 14 H 2.559865 4.216987 1.102728 0.000000 15 H 2.529380 4.186676 1.104473 1.764905 0.000000 16 C 3.516372 2.216910 1.546565 2.195602 2.189779 17 H 4.216317 2.560027 2.195599 2.330726 2.916300 18 H 4.187555 2.528876 2.189770 2.915673 2.311753 19 O 4.331175 2.768693 4.234486 4.696437 5.177944 20 O 2.768488 4.332402 3.790521 4.084008 4.635765 21 C 3.876785 3.878595 4.518891 5.004445 5.361724 22 H 4.751636 4.752910 5.515952 5.893335 6.395553 23 H 3.914185 3.917283 4.647703 5.327249 5.320851 16 17 18 19 20 16 C 0.000000 17 H 1.102758 0.000000 18 H 1.104450 1.764920 0.000000 19 O 3.790325 4.083851 4.635473 0.000000 20 O 4.234511 4.694844 5.178852 2.304249 0.000000 21 C 4.519141 5.003972 5.362594 1.439974 1.439889 22 H 5.515993 5.892520 6.396122 2.054306 2.054141 23 H 4.648463 5.327554 5.322548 2.085570 2.085800 21 22 23 21 C 0.000000 22 H 1.098173 0.000000 23 H 1.099049 1.863566 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601269 -0.672154 1.469118 2 6 0 0.724544 -1.302430 0.097701 3 6 0 0.723555 1.302318 0.100279 4 6 0 0.600302 0.669255 1.470393 5 1 0 0.524298 -1.311847 2.333618 6 1 0 0.521717 1.307160 2.336068 7 6 0 -0.427670 -0.778910 -0.802909 8 1 0 -0.405521 -1.232653 -1.811306 9 6 0 -0.427763 0.779743 -0.801999 10 1 0 -0.404322 1.234796 -1.809845 11 1 0 0.706121 2.408332 0.146911 12 1 0 0.708134 -2.408551 0.142191 13 6 0 2.040140 0.774339 -0.535549 14 1 0 2.156563 1.167865 -1.559069 15 1 0 2.901316 1.156271 0.040962 16 6 0 2.040385 -0.772225 -0.537686 17 1 0 2.155967 -1.162858 -1.562441 18 1 0 2.902204 -1.155478 0.036940 19 8 0 -1.722224 -1.152220 -0.282846 20 8 0 -1.723082 1.152029 -0.283441 21 6 0 -2.325963 -0.000107 0.334941 22 1 0 -3.388733 -0.000480 0.058351 23 1 0 -2.108098 -0.000009 1.412180 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269714 1.1689272 1.0614952 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0162226820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\endo_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000075 0.000098 -0.000078 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.114057235858 A.U. after 8 cycles NFock= 7 Conv=0.98D-08 -V/T= 0.9970 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 -0.000034697 0.000040990 0.000016417 2 6 0.000019476 0.000001370 0.000002069 3 6 0.000018172 0.000017610 -0.000018704 4 6 -0.000007106 -0.000059020 0.000018754 5 1 0.000011832 -0.000000439 -0.000022708 6 1 0.000006604 0.000008869 0.000011510 7 6 -0.000039753 -0.000054608 -0.000040435 8 1 0.000022096 -0.000005873 0.000011018 9 6 0.000003775 0.000008970 -0.000016184 10 1 0.000009591 -0.000001879 -0.000008608 11 1 -0.000008143 0.000001130 0.000002730 12 1 -0.000004062 -0.000003152 -0.000013919 13 6 -0.000015848 -0.000016102 -0.000002282 14 1 -0.000000984 0.000004263 0.000000417 15 1 0.000008988 0.000001464 -0.000005472 16 6 -0.000006145 0.000020869 0.000014128 17 1 -0.000006287 -0.000002601 0.000007852 18 1 0.000003299 0.000000856 0.000000219 19 8 0.000043857 0.000056365 0.000016700 20 8 0.000000231 0.000011685 0.000012089 21 6 -0.000031291 -0.000045360 0.000017224 22 1 0.000007918 0.000001091 -0.000002704 23 1 -0.000001524 0.000013503 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059020 RMS 0.000020029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042670 RMS 0.000007819 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -3.75D-07 DEPred=-4.40D-07 R= 8.51D-01 Trust test= 8.51D-01 RLast= 6.54D-03 DXMaxT set to 3.77D-01 ITU= 0 1 -1 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00461 0.00670 0.00749 0.00836 0.01440 Eigenvalues --- 0.02093 0.02332 0.02757 0.03265 0.03698 Eigenvalues --- 0.04122 0.04512 0.04658 0.04869 0.04976 Eigenvalues --- 0.05060 0.05184 0.05648 0.06905 0.06956 Eigenvalues --- 0.07641 0.07689 0.07962 0.07995 0.08425 Eigenvalues --- 0.08562 0.08748 0.09587 0.09973 0.10347 Eigenvalues --- 0.11284 0.11579 0.12263 0.14906 0.16000 Eigenvalues --- 0.16659 0.18448 0.23020 0.24865 0.25819 Eigenvalues --- 0.27280 0.27622 0.28266 0.29309 0.30220 Eigenvalues --- 0.30557 0.31085 0.31457 0.31467 0.31546 Eigenvalues --- 0.31581 0.31582 0.31588 0.31625 0.31803 Eigenvalues --- 0.32946 0.35311 0.36099 0.36835 0.38054 Eigenvalues --- 0.40471 0.45178 0.71763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.24384738D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90654 0.07740 0.00978 0.00305 0.00324 Iteration 1 RMS(Cart)= 0.00043549 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86169 0.00002 0.00000 0.00003 0.00003 2.86172 R2 2.53490 -0.00003 0.00000 -0.00008 -0.00008 2.53482 R3 2.03748 0.00000 0.00001 -0.00003 -0.00002 2.03746 R4 2.93533 0.00000 0.00002 -0.00010 -0.00007 2.93526 R5 2.09219 0.00000 0.00000 0.00000 0.00000 2.09218 R6 2.93746 0.00002 0.00000 0.00010 0.00009 2.93755 R7 2.86166 0.00002 -0.00001 0.00005 0.00004 2.86170 R8 2.93530 0.00001 0.00003 -0.00008 -0.00004 2.93526 R9 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R10 2.93756 -0.00001 0.00000 -0.00001 -0.00001 2.93755 R11 2.03748 0.00000 0.00001 -0.00003 -0.00002 2.03746 R12 2.09004 0.00002 -0.00002 0.00010 0.00009 2.09013 R13 2.94543 0.00001 -0.00002 0.00011 0.00010 2.94552 R14 2.72913 -0.00004 0.00005 -0.00023 -0.00017 2.72896 R15 2.09016 0.00001 -0.00001 0.00004 0.00003 2.09019 R16 2.72890 -0.00001 0.00002 -0.00009 -0.00006 2.72884 R17 2.08385 0.00000 -0.00001 0.00002 0.00001 2.08386 R18 2.08715 -0.00001 -0.00001 -0.00002 -0.00003 2.08712 R19 2.92258 -0.00001 0.00001 -0.00002 -0.00001 2.92258 R20 2.08391 -0.00001 -0.00001 -0.00001 -0.00002 2.08389 R21 2.08711 0.00000 -0.00001 0.00000 -0.00001 2.08710 R22 2.72116 0.00000 0.00000 -0.00001 -0.00001 2.72115 R23 2.72100 0.00001 -0.00001 0.00007 0.00005 2.72105 R24 2.07525 0.00000 0.00000 0.00003 0.00002 2.07527 R25 2.07690 0.00000 0.00003 -0.00005 -0.00002 2.07688 A1 2.00108 0.00001 0.00000 0.00002 0.00002 2.00110 A2 2.07717 -0.00001 0.00004 -0.00016 -0.00011 2.07705 A3 2.20494 0.00001 -0.00005 0.00013 0.00009 2.20503 A4 1.90119 0.00000 0.00000 0.00000 0.00000 1.90119 A5 1.95867 0.00000 0.00001 -0.00006 -0.00005 1.95862 A6 1.87248 -0.00001 -0.00001 -0.00002 -0.00003 1.87244 A7 1.92733 -0.00001 -0.00001 -0.00007 -0.00008 1.92725 A8 1.85039 0.00001 0.00001 0.00000 0.00000 1.85039 A9 1.94954 0.00001 0.00000 0.00016 0.00016 1.94970 A10 1.90137 0.00000 0.00004 0.00001 0.00005 1.90143 A11 1.95869 0.00000 0.00001 -0.00007 -0.00006 1.95863 A12 1.87237 -0.00001 -0.00003 -0.00009 -0.00012 1.87225 A13 1.92718 0.00000 0.00000 0.00003 0.00003 1.92721 A14 1.85033 0.00001 0.00000 0.00004 0.00004 1.85037 A15 1.94966 0.00000 -0.00001 0.00006 0.00006 1.94972 A16 2.00108 0.00000 0.00000 0.00002 0.00002 2.00110 A17 2.20491 0.00001 -0.00005 0.00015 0.00011 2.20502 A18 2.07720 -0.00001 0.00004 -0.00017 -0.00013 2.07707 A19 1.95574 0.00000 0.00003 -0.00013 -0.00009 1.95565 A20 1.91425 0.00000 0.00000 -0.00002 -0.00002 1.91423 A21 1.94874 0.00001 -0.00001 0.00017 0.00016 1.94890 A22 1.99412 0.00000 0.00001 0.00003 0.00004 1.99416 A23 1.81340 0.00000 -0.00003 0.00003 0.00000 1.81340 A24 1.83198 0.00000 -0.00002 -0.00007 -0.00008 1.83190 A25 1.91423 0.00000 0.00000 0.00002 0.00002 1.91425 A26 1.95538 0.00001 0.00000 0.00005 0.00005 1.95543 A27 1.94931 0.00000 0.00005 -0.00015 -0.00010 1.94921 A28 1.99422 0.00000 0.00001 -0.00003 -0.00001 1.99420 A29 1.83182 0.00000 -0.00002 0.00005 0.00002 1.83184 A30 1.81332 0.00000 -0.00003 0.00005 0.00002 1.81333 A31 1.92608 0.00000 0.00001 0.00001 0.00002 1.92610 A32 1.90650 0.00000 0.00000 -0.00001 -0.00001 1.90648 A33 1.91808 0.00001 0.00000 0.00002 0.00001 1.91809 A34 1.85330 0.00000 0.00002 -0.00008 -0.00006 1.85323 A35 1.93432 0.00000 -0.00001 0.00006 0.00005 1.93437 A36 1.92453 0.00000 -0.00001 0.00001 -0.00001 1.92452 A37 1.91813 -0.00001 0.00000 0.00000 0.00000 1.91813 A38 1.92596 0.00000 0.00000 0.00002 0.00002 1.92598 A39 1.90658 0.00000 0.00001 0.00001 0.00002 1.90660 A40 1.93428 0.00000 -0.00001 0.00003 0.00001 1.93430 A41 1.92454 0.00000 -0.00001 0.00004 0.00002 1.92456 A42 1.85331 0.00000 0.00002 -0.00010 -0.00008 1.85323 A43 1.90023 0.00001 -0.00003 -0.00001 -0.00004 1.90019 A44 1.90023 -0.00001 -0.00003 -0.00002 -0.00005 1.90018 A45 1.85501 -0.00001 -0.00005 -0.00005 -0.00010 1.85491 A46 1.87279 0.00000 0.00002 -0.00011 -0.00009 1.87271 A47 1.91503 0.00002 0.00000 0.00020 0.00020 1.91523 A48 1.87267 -0.00001 -0.00002 -0.00008 -0.00009 1.87258 A49 1.91545 0.00000 0.00004 -0.00003 0.00001 1.91547 A50 2.02495 0.00000 0.00000 0.00005 0.00004 2.02500 D1 -0.98911 -0.00001 -0.00002 -0.00046 -0.00048 -0.98959 D2 -3.12883 0.00000 -0.00001 -0.00033 -0.00034 -3.12918 D3 1.00662 0.00000 -0.00001 -0.00048 -0.00049 1.00613 D4 2.15256 -0.00001 -0.00013 -0.00071 -0.00083 2.15173 D5 0.01284 0.00000 -0.00012 -0.00058 -0.00070 0.01214 D6 -2.13489 -0.00001 -0.00012 -0.00073 -0.00085 -2.13573 D7 -0.00065 0.00001 0.00003 0.00078 0.00081 0.00016 D8 3.14088 0.00000 0.00020 0.00060 0.00080 -3.14150 D9 3.14085 0.00001 0.00015 0.00105 0.00120 -3.14114 D10 -0.00080 0.00001 0.00032 0.00086 0.00118 0.00039 D11 -3.11017 0.00000 0.00007 -0.00043 -0.00036 -3.11053 D12 0.93906 0.00000 0.00003 -0.00036 -0.00033 0.93873 D13 -1.08406 0.00000 0.00005 -0.00036 -0.00031 -1.08437 D14 -0.95170 -0.00001 0.00008 -0.00056 -0.00048 -0.95218 D15 3.09753 -0.00001 0.00004 -0.00049 -0.00045 3.09707 D16 1.07441 0.00000 0.00006 -0.00049 -0.00043 1.07397 D17 1.16295 0.00000 0.00008 -0.00040 -0.00033 1.16263 D18 -1.07100 0.00000 0.00004 -0.00033 -0.00030 -1.07130 D19 -3.09412 0.00001 0.00006 -0.00033 -0.00028 -3.09440 D20 -0.95497 0.00000 0.00001 -0.00027 -0.00026 -0.95523 D21 -3.09330 0.00000 0.00003 -0.00032 -0.00029 -3.09359 D22 1.15864 0.00000 0.00000 -0.00022 -0.00022 1.15842 D23 1.07458 0.00000 0.00001 -0.00029 -0.00028 1.07430 D24 -1.06374 0.00000 0.00003 -0.00034 -0.00031 -1.06405 D25 -3.09500 0.00000 0.00000 -0.00024 -0.00023 -3.09523 D26 -3.10833 0.00000 0.00000 -0.00028 -0.00028 -3.10860 D27 1.03654 0.00000 0.00002 -0.00033 -0.00031 1.03622 D28 -0.99472 0.00000 0.00000 -0.00023 -0.00023 -0.99495 D29 0.98976 -0.00001 -0.00005 -0.00050 -0.00055 0.98921 D30 -2.15178 0.00000 -0.00021 -0.00033 -0.00054 -2.15231 D31 3.12942 0.00000 -0.00002 -0.00049 -0.00051 3.12891 D32 -0.01212 0.00000 -0.00018 -0.00032 -0.00050 -0.01261 D33 -1.00594 -0.00001 -0.00004 -0.00051 -0.00056 -1.00650 D34 2.13570 -0.00001 -0.00020 -0.00035 -0.00055 2.13516 D35 -0.93786 0.00001 0.00006 -0.00030 -0.00025 -0.93811 D36 3.11152 0.00001 0.00005 -0.00032 -0.00028 3.11124 D37 1.08538 0.00001 0.00006 -0.00032 -0.00026 1.08512 D38 -3.09637 0.00000 0.00003 -0.00025 -0.00023 -3.09659 D39 0.95301 0.00000 0.00001 -0.00027 -0.00026 0.95276 D40 -1.07313 0.00000 0.00003 -0.00027 -0.00024 -1.07337 D41 1.07213 0.00000 0.00004 -0.00038 -0.00034 1.07179 D42 -1.16167 0.00000 0.00002 -0.00040 -0.00037 -1.16204 D43 3.09537 0.00000 0.00004 -0.00039 -0.00036 3.09502 D44 3.09442 0.00001 0.00003 -0.00017 -0.00013 3.09429 D45 -1.15751 0.00000 0.00005 -0.00026 -0.00021 -1.15771 D46 0.95601 0.00000 0.00004 -0.00026 -0.00022 0.95579 D47 1.06474 0.00000 0.00001 -0.00016 -0.00015 1.06459 D48 3.09600 0.00000 0.00003 -0.00026 -0.00023 3.09577 D49 -1.07367 0.00000 0.00001 -0.00025 -0.00024 -1.07392 D50 -1.03539 0.00000 0.00001 -0.00027 -0.00025 -1.03564 D51 0.99587 -0.00001 0.00004 -0.00036 -0.00033 0.99554 D52 3.10938 0.00000 0.00002 -0.00036 -0.00034 3.10905 D53 -0.00092 0.00000 -0.00005 0.00059 0.00054 -0.00038 D54 2.21114 0.00000 -0.00005 0.00065 0.00060 2.21174 D55 -2.09732 0.00000 -0.00009 0.00072 0.00063 -2.09669 D56 -2.21340 0.00000 -0.00011 0.00075 0.00064 -2.21276 D57 -0.00134 0.00000 -0.00010 0.00081 0.00071 -0.00063 D58 1.97339 0.00000 -0.00015 0.00088 0.00073 1.97412 D59 2.09492 0.00000 -0.00007 0.00074 0.00067 2.09558 D60 -1.97621 0.00001 -0.00007 0.00080 0.00073 -1.97547 D61 -0.00148 0.00001 -0.00011 0.00087 0.00076 -0.00072 D62 1.81489 -0.00002 -0.00009 -0.00083 -0.00092 1.81397 D63 -2.35712 -0.00001 -0.00007 -0.00087 -0.00094 -2.35806 D64 -0.25788 -0.00001 -0.00008 -0.00085 -0.00093 -0.25881 D65 -1.81258 0.00000 0.00025 -0.00058 -0.00032 -1.81291 D66 0.26036 0.00000 0.00026 -0.00060 -0.00034 0.26002 D67 2.35960 0.00000 0.00025 -0.00059 -0.00033 2.35926 D68 -0.00080 0.00000 -0.00003 0.00049 0.00047 -0.00033 D69 2.13259 0.00000 -0.00004 0.00054 0.00051 2.13310 D70 -2.10359 0.00000 -0.00003 0.00046 0.00043 -2.10316 D71 -2.13434 0.00000 -0.00003 0.00043 0.00040 -2.13393 D72 -0.00095 0.00000 -0.00004 0.00048 0.00044 -0.00051 D73 2.04606 0.00000 -0.00003 0.00040 0.00036 2.04642 D74 2.10184 0.00000 -0.00004 0.00049 0.00045 2.10230 D75 -2.04795 0.00000 -0.00005 0.00054 0.00049 -2.04746 D76 -0.00094 0.00000 -0.00004 0.00046 0.00041 -0.00053 D77 0.42488 0.00001 0.00024 0.00052 0.00075 0.42563 D78 2.42407 0.00000 0.00020 0.00036 0.00056 2.42463 D79 -1.64504 0.00001 0.00022 0.00047 0.00069 -1.64435 D80 -0.42593 0.00000 -0.00032 0.00011 -0.00021 -0.42614 D81 -2.42521 0.00001 -0.00031 0.00029 -0.00002 -2.42523 D82 1.64371 0.00001 -0.00032 0.00030 -0.00002 1.64368 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002616 0.001800 NO RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-1.008139D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.992577 -0.194361 -0.230502 2 6 0 -2.489386 -0.325473 -0.102030 3 6 0 -3.367107 2.126714 -0.137739 4 6 0 -4.444575 1.068427 -0.248777 5 1 0 -4.591511 -1.088357 -0.297694 6 1 0 -5.474111 1.377326 -0.333043 7 6 0 -1.814441 0.454781 -1.263195 8 1 0 -0.712204 0.366837 -1.237053 9 6 0 -2.339425 1.922263 -1.284351 10 1 0 -1.543305 2.689983 -1.269912 11 1 0 -3.782730 3.152371 -0.169835 12 1 0 -2.159621 -1.382357 -0.103727 13 6 0 -2.593517 1.860840 1.184113 14 1 0 -1.761866 2.576815 1.292537 15 1 0 -3.266521 2.038639 2.041598 16 6 0 -2.072139 0.404965 1.205177 17 1 0 -0.976011 0.382724 1.323769 18 1 0 -2.486736 -0.137401 2.073366 19 8 0 -2.175389 -0.088878 -2.551441 20 8 0 -2.950560 2.080769 -2.583059 21 6 0 -3.143977 0.779635 -3.168723 22 1 0 -2.881383 0.858055 -4.232163 23 1 0 -4.158796 0.420122 -2.947872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514357 0.000000 3 C 2.405662 2.604783 0.000000 4 C 1.341369 2.405672 1.514345 0.000000 5 H 1.078177 2.244818 3.444043 2.162336 0.000000 6 H 2.162327 3.444050 2.244814 1.078176 2.619127 7 C 2.496420 1.553271 2.544166 2.884998 3.320480 8 H 3.476914 2.219447 3.369595 3.924221 4.248412 9 C 2.885066 2.544148 1.553271 2.496620 3.887058 10 H 3.924124 3.369272 2.219311 3.477001 4.951022 11 H 3.353853 3.711164 1.107134 2.187943 4.319056 12 H 2.187951 1.107136 3.711166 3.353862 2.457264 13 C 2.860482 2.538695 1.554485 2.471338 3.858172 14 H 3.869772 3.301118 2.196606 3.442065 4.895836 15 H 3.267398 3.284526 2.183434 2.752261 4.123832 16 C 2.471528 1.554486 2.538658 2.860528 3.291788 17 H 3.442159 2.196532 3.300735 3.869629 4.226708 18 H 2.752927 2.183512 3.284852 3.267951 3.310033 19 O 2.949586 2.480763 3.486402 3.433777 3.451954 20 O 3.434609 3.486860 2.480970 2.950558 4.237803 21 C 3.209662 3.324810 3.324346 3.209524 3.718542 22 H 4.284346 4.314209 4.313900 4.284296 4.710956 23 H 2.790934 3.382552 3.381726 2.790534 3.079967 6 7 8 9 10 6 H 0.000000 7 C 3.887088 0.000000 8 H 4.951169 1.106049 0.000000 9 C 3.320873 1.558704 2.251540 0.000000 10 H 4.248768 2.251597 2.467552 1.106078 0.000000 11 H 2.457273 3.513771 4.280921 2.199646 2.537518 12 H 4.319059 2.199679 2.537543 3.513789 4.280629 13 C 3.291408 2.928015 3.410781 2.482267 2.795114 14 H 4.226351 3.322281 3.519178 2.720728 2.574242 15 H 3.309034 3.941928 4.479845 3.454705 3.789436 16 C 3.858111 2.482287 2.795597 2.927693 3.409845 17 H 4.895627 2.720393 2.574424 3.321351 3.517450 18 H 4.124271 3.454750 3.789735 3.941850 4.479026 19 O 4.237053 1.444101 2.018961 2.382670 3.124727 20 O 3.453363 2.382571 3.124025 1.444040 2.018876 21 C 3.718581 2.346111 3.132934 2.346010 3.133220 22 H 4.711159 3.180530 3.730592 3.180543 3.731131 23 H 3.079549 2.887098 3.848212 2.886839 3.848195 11 12 13 14 15 11 H 0.000000 12 H 4.816908 0.000000 13 C 2.217083 3.516407 0.000000 14 H 2.560017 4.216966 1.102732 0.000000 15 H 2.529290 4.186987 1.104459 1.764855 0.000000 16 C 3.516393 2.217071 1.546561 2.195640 2.189758 17 H 4.216571 2.560115 2.195599 2.330789 2.916123 18 H 4.187380 2.529160 2.189781 2.915836 2.311759 19 O 4.331431 2.768509 4.234453 4.696071 5.178119 20 O 2.768481 4.331964 3.790440 4.084029 4.635629 21 C 3.877011 3.877804 4.518760 5.004291 5.361675 22 H 4.751717 4.752301 5.515840 5.893196 6.395482 23 H 3.914600 3.915966 4.647479 5.327068 5.320766 16 17 18 19 20 16 C 0.000000 17 H 1.102749 0.000000 18 H 1.104447 1.764855 0.000000 19 O 3.790346 4.083892 4.635529 0.000000 20 O 4.234463 4.695265 5.178581 2.304183 0.000000 21 C 4.518874 5.004009 5.362128 1.439971 1.439918 22 H 5.515871 5.892773 6.395809 2.054248 2.054108 23 H 4.647815 5.327141 5.321602 2.085700 2.085826 21 22 23 21 C 0.000000 22 H 1.098185 0.000000 23 H 1.099036 1.863592 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600777 -0.671353 1.469445 2 6 0 0.724152 -1.302445 0.098395 3 6 0 0.723818 1.302337 0.099549 4 6 0 0.600719 0.670016 1.470044 5 1 0 0.522712 -1.310628 2.334141 6 1 0 0.522932 1.308499 2.335348 7 6 0 -0.427739 -0.779163 -0.802700 8 1 0 -0.405217 -1.233280 -1.810973 9 6 0 -0.427727 0.779541 -0.802271 10 1 0 -0.404564 1.234272 -1.810284 11 1 0 0.706625 2.408376 0.145664 12 1 0 0.707317 -2.408531 0.143554 13 6 0 2.040221 0.773695 -0.536096 14 1 0 2.156576 1.166471 -1.559915 15 1 0 2.901525 1.155958 0.039976 16 6 0 2.040283 -0.772866 -0.537036 17 1 0 2.156156 -1.164318 -1.561435 18 1 0 2.901900 -1.155800 0.038099 19 8 0 -1.722487 -1.152083 -0.283096 20 8 0 -1.722809 1.152100 -0.283412 21 6 0 -2.325740 0.000042 0.335135 22 1 0 -3.388584 -0.000052 0.058782 23 1 0 -2.107587 0.000073 1.412303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269595 1.1689784 1.0615422 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0191719212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\endo_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000219 0.000003 0.000080 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.114057336958 A.U. after 8 cycles NFock= 7 Conv=0.78D-08 -V/T= 0.9970 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 -0.000010176 -0.000003405 0.000012820 2 6 0.000008873 0.000011496 0.000009413 3 6 0.000011018 0.000003577 0.000022528 4 6 -0.000012604 -0.000008750 -0.000004479 5 1 -0.000002398 -0.000003226 0.000008185 6 1 -0.000002875 0.000002059 -0.000006453 7 6 -0.000001242 -0.000007151 -0.000013361 8 1 0.000003363 0.000002180 0.000004376 9 6 0.000020904 0.000009631 0.000006995 10 1 0.000004650 -0.000008808 -0.000003521 11 1 -0.000001998 0.000002250 0.000003605 12 1 -0.000000194 -0.000000480 0.000003560 13 6 -0.000011766 -0.000008872 0.000000528 14 1 0.000001293 -0.000001056 -0.000003472 15 1 0.000003220 0.000001390 0.000002349 16 6 -0.000002907 0.000002107 -0.000008882 17 1 -0.000002225 -0.000001309 0.000001665 18 1 -0.000003119 -0.000000346 -0.000002526 19 8 0.000014115 0.000024115 -0.000015537 20 8 -0.000009432 0.000002317 -0.000009688 21 6 -0.000010446 -0.000021708 -0.000009461 22 1 0.000001008 -0.000004940 -0.000002363 23 1 0.000002938 0.000008930 0.000003720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024115 RMS 0.000008501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022226 RMS 0.000004934 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -1.01D-07 DEPred=-1.01D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 4.69D-03 DXMaxT set to 3.77D-01 ITU= 0 0 1 -1 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00384 0.00646 0.00723 0.01034 0.01450 Eigenvalues --- 0.02093 0.02336 0.02712 0.03165 0.03639 Eigenvalues --- 0.04110 0.04558 0.04683 0.04936 0.04946 Eigenvalues --- 0.05063 0.05185 0.05691 0.06943 0.06989 Eigenvalues --- 0.07615 0.07660 0.07977 0.07990 0.08405 Eigenvalues --- 0.08471 0.08804 0.09560 0.09953 0.10279 Eigenvalues --- 0.11315 0.11488 0.12266 0.14842 0.16000 Eigenvalues --- 0.16692 0.18451 0.22993 0.24819 0.25819 Eigenvalues --- 0.27352 0.27764 0.28177 0.29347 0.30236 Eigenvalues --- 0.30972 0.31079 0.31378 0.31463 0.31562 Eigenvalues --- 0.31581 0.31582 0.31597 0.31628 0.32249 Eigenvalues --- 0.32764 0.35159 0.36542 0.37006 0.38675 Eigenvalues --- 0.40779 0.47537 0.71697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.10019703D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01548 0.02161 -0.04244 0.00412 0.00123 Iteration 1 RMS(Cart)= 0.00021756 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86172 0.00001 -0.00001 0.00005 0.00005 2.86177 R2 2.53482 0.00000 -0.00001 -0.00002 -0.00003 2.53479 R3 2.03746 0.00000 0.00000 0.00001 0.00000 2.03746 R4 2.93526 0.00002 -0.00001 0.00005 0.00004 2.93530 R5 2.09218 0.00000 0.00000 0.00000 0.00000 2.09219 R6 2.93755 -0.00001 0.00000 -0.00002 -0.00002 2.93753 R7 2.86170 0.00002 -0.00001 0.00008 0.00007 2.86177 R8 2.93526 0.00002 -0.00002 0.00004 0.00002 2.93527 R9 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R10 2.93755 -0.00001 0.00001 -0.00002 -0.00001 2.93754 R11 2.03746 0.00000 0.00000 0.00001 0.00000 2.03746 R12 2.09013 0.00000 0.00000 0.00005 0.00005 2.09018 R13 2.94552 0.00000 0.00001 0.00002 0.00003 2.94556 R14 2.72896 0.00001 -0.00001 -0.00006 -0.00007 2.72889 R15 2.09019 0.00000 0.00000 0.00001 0.00001 2.09019 R16 2.72884 0.00002 -0.00001 0.00005 0.00004 2.72888 R17 2.08386 0.00000 0.00000 0.00001 0.00001 2.08387 R18 2.08712 0.00000 0.00000 0.00000 -0.00001 2.08712 R19 2.92258 -0.00001 0.00000 -0.00004 -0.00004 2.92254 R20 2.08389 0.00000 0.00000 -0.00001 -0.00001 2.08389 R21 2.08710 0.00000 0.00000 0.00000 0.00000 2.08710 R22 2.72115 0.00000 0.00000 -0.00001 -0.00001 2.72114 R23 2.72105 0.00001 0.00000 0.00005 0.00006 2.72111 R24 2.07527 0.00000 0.00000 0.00000 0.00001 2.07527 R25 2.07688 0.00000 0.00000 -0.00004 -0.00004 2.07684 A1 2.00110 0.00000 0.00001 -0.00002 -0.00001 2.00109 A2 2.07705 0.00000 -0.00001 -0.00004 -0.00005 2.07701 A3 2.20503 0.00000 0.00000 0.00006 0.00006 2.20509 A4 1.90119 0.00001 0.00000 0.00017 0.00018 1.90137 A5 1.95862 0.00000 0.00000 -0.00004 -0.00004 1.95858 A6 1.87244 -0.00001 -0.00001 -0.00013 -0.00014 1.87230 A7 1.92725 0.00000 0.00000 0.00000 0.00000 1.92725 A8 1.85039 0.00000 0.00000 0.00001 0.00001 1.85040 A9 1.94970 0.00000 0.00001 -0.00001 0.00001 1.94971 A10 1.90143 0.00000 -0.00002 0.00000 -0.00002 1.90140 A11 1.95863 0.00000 0.00000 -0.00004 -0.00004 1.95859 A12 1.87225 0.00000 0.00001 -0.00001 0.00001 1.87225 A13 1.92721 0.00000 -0.00001 0.00002 0.00001 1.92722 A14 1.85037 0.00000 0.00000 0.00005 0.00005 1.85042 A15 1.94972 0.00000 0.00001 -0.00001 0.00001 1.94973 A16 2.00110 0.00000 0.00000 -0.00002 -0.00002 2.00108 A17 2.20502 0.00000 0.00000 0.00007 0.00007 2.20509 A18 2.07707 0.00000 -0.00001 -0.00004 -0.00005 2.07701 A19 1.95565 0.00000 -0.00001 -0.00009 -0.00010 1.95555 A20 1.91423 0.00000 0.00000 -0.00002 -0.00002 1.91422 A21 1.94890 0.00001 0.00000 0.00025 0.00025 1.94915 A22 1.99416 0.00000 0.00001 -0.00005 -0.00004 1.99411 A23 1.81340 0.00000 0.00000 -0.00001 -0.00002 1.81339 A24 1.83190 0.00000 0.00000 -0.00005 -0.00005 1.83184 A25 1.91425 0.00000 0.00000 -0.00002 -0.00002 1.91423 A26 1.95543 0.00000 0.00001 0.00008 0.00008 1.95551 A27 1.94921 0.00000 -0.00002 0.00000 -0.00002 1.94919 A28 1.99420 0.00000 0.00001 -0.00008 -0.00006 1.99414 A29 1.83184 0.00000 0.00000 -0.00002 -0.00002 1.83182 A30 1.81333 0.00000 0.00000 0.00004 0.00004 1.81337 A31 1.92610 0.00000 0.00000 -0.00004 -0.00004 1.92606 A32 1.90648 0.00000 0.00000 0.00004 0.00005 1.90653 A33 1.91809 0.00000 0.00000 0.00001 0.00002 1.91811 A34 1.85323 0.00000 -0.00001 -0.00002 -0.00003 1.85320 A35 1.93437 0.00000 0.00000 -0.00001 -0.00002 1.93435 A36 1.92452 0.00000 0.00000 0.00002 0.00002 1.92455 A37 1.91813 0.00000 0.00000 -0.00001 -0.00002 1.91812 A38 1.92598 0.00000 0.00001 0.00003 0.00003 1.92601 A39 1.90660 0.00000 0.00000 -0.00003 -0.00003 1.90657 A40 1.93430 0.00000 0.00001 0.00004 0.00004 1.93434 A41 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A42 1.85323 0.00000 0.00000 -0.00002 -0.00003 1.85320 A43 1.90019 0.00001 -0.00001 -0.00003 -0.00003 1.90016 A44 1.90018 0.00000 -0.00001 -0.00002 -0.00003 1.90015 A45 1.85491 -0.00001 0.00000 -0.00012 -0.00013 1.85478 A46 1.87271 0.00000 -0.00001 -0.00005 -0.00005 1.87265 A47 1.91523 0.00001 0.00001 0.00013 0.00014 1.91536 A48 1.87258 0.00001 -0.00002 0.00005 0.00004 1.87261 A49 1.91547 0.00000 0.00001 -0.00006 -0.00005 1.91541 A50 2.02500 0.00000 0.00000 0.00003 0.00004 2.02504 D1 -0.98959 0.00000 0.00006 0.00019 0.00025 -0.98934 D2 -3.12918 0.00000 0.00006 0.00010 0.00016 -3.12902 D3 1.00613 0.00001 0.00006 0.00022 0.00028 1.00641 D4 2.15173 0.00000 -0.00002 0.00031 0.00029 2.15202 D5 0.01214 0.00000 -0.00002 0.00022 0.00019 0.01234 D6 -2.13573 0.00001 -0.00003 0.00034 0.00031 -2.13542 D7 0.00016 -0.00001 -0.00008 -0.00017 -0.00025 -0.00009 D8 -3.14150 0.00000 -0.00004 -0.00028 -0.00032 3.14136 D9 -3.14114 -0.00001 0.00001 -0.00029 -0.00028 -3.14142 D10 0.00039 0.00000 0.00005 -0.00041 -0.00036 0.00003 D11 -3.11053 0.00000 0.00000 -0.00038 -0.00039 -3.11092 D12 0.93873 0.00000 -0.00001 -0.00023 -0.00024 0.93849 D13 -1.08437 0.00000 -0.00001 -0.00030 -0.00031 -1.08468 D14 -0.95218 0.00000 0.00000 -0.00032 -0.00032 -0.95250 D15 3.09707 0.00000 -0.00001 -0.00016 -0.00017 3.09690 D16 1.07397 0.00000 -0.00001 -0.00023 -0.00024 1.07373 D17 1.16263 0.00000 0.00001 -0.00032 -0.00031 1.16232 D18 -1.07130 0.00000 0.00000 -0.00016 -0.00016 -1.07146 D19 -3.09440 0.00000 0.00000 -0.00024 -0.00023 -3.09463 D20 -0.95523 -0.00001 0.00000 -0.00022 -0.00022 -0.95545 D21 -3.09359 -0.00001 -0.00001 -0.00028 -0.00028 -3.09387 D22 1.15842 -0.00001 0.00000 -0.00025 -0.00025 1.15817 D23 1.07430 0.00000 0.00000 -0.00008 -0.00008 1.07423 D24 -1.06405 0.00000 -0.00001 -0.00013 -0.00014 -1.06420 D25 -3.09523 0.00000 -0.00001 -0.00011 -0.00011 -3.09534 D26 -3.10860 0.00000 0.00000 -0.00008 -0.00007 -3.10868 D27 1.03622 0.00000 -0.00001 -0.00013 -0.00014 1.03609 D28 -0.99495 0.00000 0.00000 -0.00011 -0.00011 -0.99506 D29 0.98921 0.00000 0.00006 0.00014 0.00020 0.98942 D30 -2.15231 0.00000 0.00003 0.00025 0.00027 -2.15204 D31 3.12891 0.00000 0.00004 0.00013 0.00017 3.12909 D32 -0.01261 0.00000 0.00000 0.00024 0.00024 -0.01237 D33 -1.00650 0.00000 0.00007 0.00009 0.00016 -1.00634 D34 2.13516 0.00000 0.00003 0.00020 0.00023 2.13538 D35 -0.93811 0.00000 -0.00001 -0.00019 -0.00019 -0.93830 D36 3.11124 0.00000 -0.00003 -0.00013 -0.00016 3.11108 D37 1.08512 0.00000 -0.00002 -0.00022 -0.00024 1.08487 D38 -3.09659 0.00000 0.00001 -0.00014 -0.00013 -3.09672 D39 0.95276 0.00000 -0.00001 -0.00009 -0.00010 0.95266 D40 -1.07337 0.00000 0.00000 -0.00018 -0.00018 -1.07355 D41 1.07179 0.00000 0.00000 -0.00017 -0.00017 1.07162 D42 -1.16204 0.00000 -0.00003 -0.00011 -0.00014 -1.16218 D43 3.09502 0.00000 -0.00001 -0.00021 -0.00022 3.09479 D44 3.09429 0.00000 -0.00001 -0.00011 -0.00013 3.09416 D45 -1.15771 0.00000 -0.00002 -0.00014 -0.00016 -1.15788 D46 0.95579 0.00000 -0.00001 -0.00008 -0.00009 0.95570 D47 1.06459 0.00000 0.00000 -0.00013 -0.00013 1.06446 D48 3.09577 0.00000 0.00000 -0.00016 -0.00016 3.09561 D49 -1.07392 0.00000 0.00000 -0.00009 -0.00009 -1.07400 D50 -1.03564 0.00000 0.00000 -0.00017 -0.00017 -1.03581 D51 0.99554 0.00000 0.00000 -0.00020 -0.00021 0.99534 D52 3.10905 0.00000 0.00000 -0.00014 -0.00014 3.10891 D53 -0.00038 0.00000 0.00000 0.00025 0.00024 -0.00014 D54 2.21174 0.00000 0.00002 0.00027 0.00029 2.21203 D55 -2.09669 0.00000 0.00002 0.00026 0.00029 -2.09640 D56 -2.21276 0.00000 -0.00001 0.00043 0.00042 -2.21233 D57 -0.00063 0.00000 0.00001 0.00045 0.00047 -0.00016 D58 1.97412 0.00000 0.00002 0.00045 0.00047 1.97459 D59 2.09558 0.00001 0.00000 0.00050 0.00050 2.09608 D60 -1.97547 0.00001 0.00002 0.00053 0.00054 -1.97493 D61 -0.00072 0.00000 0.00002 0.00052 0.00054 -0.00018 D62 1.81397 -0.00001 -0.00004 -0.00066 -0.00069 1.81327 D63 -2.35806 0.00000 -0.00005 -0.00065 -0.00069 -2.35875 D64 -0.25881 -0.00001 -0.00004 -0.00073 -0.00077 -0.25959 D65 -1.81291 0.00000 0.00001 -0.00010 -0.00008 -1.81299 D66 0.26002 0.00000 0.00000 -0.00013 -0.00013 0.25989 D67 2.35926 -0.00001 0.00002 -0.00021 -0.00019 2.35907 D68 -0.00033 0.00000 -0.00001 0.00016 0.00015 -0.00018 D69 2.13310 0.00000 0.00000 0.00021 0.00022 2.13331 D70 -2.10316 0.00000 0.00000 0.00021 0.00021 -2.10295 D71 -2.13393 0.00000 -0.00001 0.00021 0.00020 -2.13373 D72 -0.00051 0.00000 0.00000 0.00027 0.00027 -0.00024 D73 2.04642 0.00000 0.00000 0.00026 0.00026 2.04668 D74 2.10230 0.00000 0.00000 0.00024 0.00024 2.10253 D75 -2.04746 0.00000 0.00001 0.00029 0.00030 -2.04716 D76 -0.00053 0.00000 0.00001 0.00028 0.00029 -0.00024 D77 0.42563 0.00000 0.00004 0.00066 0.00071 0.42633 D78 2.42463 0.00001 0.00002 0.00064 0.00066 2.42529 D79 -1.64435 0.00001 0.00003 0.00074 0.00077 -1.64359 D80 -0.42614 0.00000 -0.00003 -0.00030 -0.00032 -0.42646 D81 -2.42523 0.00000 -0.00001 -0.00021 -0.00022 -2.42545 D82 1.64368 0.00000 -0.00001 -0.00025 -0.00026 1.64343 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001160 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-3.269662D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3414 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5533 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1071 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5545 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5143 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1071 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5545 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0782 -DE/DX = 0.0 ! ! R12 R(7,8) 1.106 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5587 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4441 -DE/DX = 0.0 ! ! R15 R(9,10) 1.1061 -DE/DX = 0.0 ! ! R16 R(9,20) 1.444 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1027 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1045 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5466 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1027 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1044 -DE/DX = 0.0 ! ! R22 R(19,21) 1.44 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4399 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R25 R(21,23) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.6546 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.0065 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.339 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.9302 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.2208 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.2831 -DE/DX = 0.0 ! ! A7 A(7,2,12) 110.4235 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0198 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.7096 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.9437 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.2212 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.2718 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.421 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0186 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.7108 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.6546 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.3381 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0073 -DE/DX = 0.0 ! ! A19 A(2,7,8) 112.0505 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.6774 -DE/DX = 0.0 ! ! A21 A(2,7,19) 111.6638 -DE/DX = 0.0 ! ! A22 A(8,7,9) 114.2568 -DE/DX = 0.0 ! ! A23 A(8,7,19) 103.9004 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.96 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.6786 -DE/DX = 0.0 ! ! A26 A(3,9,10) 112.0379 -DE/DX = 0.0 ! ! A27 A(3,9,20) 111.6813 -DE/DX = 0.0 ! ! A28 A(7,9,10) 114.2595 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9568 -DE/DX = 0.0 ! ! A30 A(10,9,20) 103.8964 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.3573 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2335 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.8987 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.1825 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8312 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.267 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.901 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.3504 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2401 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.827 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.2694 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.1822 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.873 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.8724 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.2783 -DE/DX = 0.0 ! ! A46 A(19,21,22) 107.2981 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.7343 -DE/DX = 0.0 ! ! A48 A(20,21,22) 107.2907 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.7481 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.0238 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -56.6995 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.2887 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.647 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 123.2849 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.6957 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.3686 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0092 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 180.0052 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9738 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0221 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -178.2204 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 53.785 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.1301 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -54.5561 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.4493 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 61.5342 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 66.6137 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -61.381 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -177.296 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7308 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -177.2496 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.3726 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.553 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -60.9658 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -177.3436 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.1099 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.3713 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.0064 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 56.6778 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -123.3185 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.2735 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.7227 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.6682 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.3355 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -53.7495 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 178.2611 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.1726 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.4217 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 54.5888 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -61.4996 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 61.4092 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -66.5802 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 177.3314 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 177.2897 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.3322 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7626 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 60.9963 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 177.3744 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.5308 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.3377 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.0404 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.1352 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.022 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 126.7235 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -120.1316 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -126.7815 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.036 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 113.109 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 120.0681 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -113.1864 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0414 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 103.9326 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -135.1068 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -14.8288 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -103.8719 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 14.8981 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 135.1759 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0191 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 122.2174 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.5022 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -122.2655 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.029 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 117.2514 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.4527 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -117.3108 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0304 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 24.3868 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 138.9212 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -94.2146 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -24.416 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -138.9556 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 94.1762 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.992577 -0.194361 -0.230502 2 6 0 -2.489386 -0.325473 -0.102030 3 6 0 -3.367107 2.126714 -0.137739 4 6 0 -4.444575 1.068427 -0.248777 5 1 0 -4.591511 -1.088357 -0.297694 6 1 0 -5.474111 1.377326 -0.333043 7 6 0 -1.814441 0.454781 -1.263195 8 1 0 -0.712204 0.366837 -1.237053 9 6 0 -2.339425 1.922263 -1.284351 10 1 0 -1.543305 2.689983 -1.269912 11 1 0 -3.782730 3.152371 -0.169835 12 1 0 -2.159621 -1.382357 -0.103727 13 6 0 -2.593517 1.860840 1.184113 14 1 0 -1.761866 2.576815 1.292537 15 1 0 -3.266521 2.038639 2.041598 16 6 0 -2.072139 0.404965 1.205177 17 1 0 -0.976011 0.382724 1.323769 18 1 0 -2.486736 -0.137401 2.073366 19 8 0 -2.175389 -0.088878 -2.551441 20 8 0 -2.950560 2.080769 -2.583059 21 6 0 -3.143977 0.779635 -3.168723 22 1 0 -2.881383 0.858055 -4.232163 23 1 0 -4.158796 0.420122 -2.947872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514357 0.000000 3 C 2.405662 2.604783 0.000000 4 C 1.341369 2.405672 1.514345 0.000000 5 H 1.078177 2.244818 3.444043 2.162336 0.000000 6 H 2.162327 3.444050 2.244814 1.078176 2.619127 7 C 2.496420 1.553271 2.544166 2.884998 3.320480 8 H 3.476914 2.219447 3.369595 3.924221 4.248412 9 C 2.885066 2.544148 1.553271 2.496620 3.887058 10 H 3.924124 3.369272 2.219311 3.477001 4.951022 11 H 3.353853 3.711164 1.107134 2.187943 4.319056 12 H 2.187951 1.107136 3.711166 3.353862 2.457264 13 C 2.860482 2.538695 1.554485 2.471338 3.858172 14 H 3.869772 3.301118 2.196606 3.442065 4.895836 15 H 3.267398 3.284526 2.183434 2.752261 4.123832 16 C 2.471528 1.554486 2.538658 2.860528 3.291788 17 H 3.442159 2.196532 3.300735 3.869629 4.226708 18 H 2.752927 2.183512 3.284852 3.267951 3.310033 19 O 2.949586 2.480763 3.486402 3.433777 3.451954 20 O 3.434609 3.486860 2.480970 2.950558 4.237803 21 C 3.209662 3.324810 3.324346 3.209524 3.718542 22 H 4.284346 4.314209 4.313900 4.284296 4.710956 23 H 2.790934 3.382552 3.381726 2.790534 3.079967 6 7 8 9 10 6 H 0.000000 7 C 3.887088 0.000000 8 H 4.951169 1.106049 0.000000 9 C 3.320873 1.558704 2.251540 0.000000 10 H 4.248768 2.251597 2.467552 1.106078 0.000000 11 H 2.457273 3.513771 4.280921 2.199646 2.537518 12 H 4.319059 2.199679 2.537543 3.513789 4.280629 13 C 3.291408 2.928015 3.410781 2.482267 2.795114 14 H 4.226351 3.322281 3.519178 2.720728 2.574242 15 H 3.309034 3.941928 4.479845 3.454705 3.789436 16 C 3.858111 2.482287 2.795597 2.927693 3.409845 17 H 4.895627 2.720393 2.574424 3.321351 3.517450 18 H 4.124271 3.454750 3.789735 3.941850 4.479026 19 O 4.237053 1.444101 2.018961 2.382670 3.124727 20 O 3.453363 2.382571 3.124025 1.444040 2.018876 21 C 3.718581 2.346111 3.132934 2.346010 3.133220 22 H 4.711159 3.180530 3.730592 3.180543 3.731131 23 H 3.079549 2.887098 3.848212 2.886839 3.848195 11 12 13 14 15 11 H 0.000000 12 H 4.816908 0.000000 13 C 2.217083 3.516407 0.000000 14 H 2.560017 4.216966 1.102732 0.000000 15 H 2.529290 4.186987 1.104459 1.764855 0.000000 16 C 3.516393 2.217071 1.546561 2.195640 2.189758 17 H 4.216571 2.560115 2.195599 2.330789 2.916123 18 H 4.187380 2.529160 2.189781 2.915836 2.311759 19 O 4.331431 2.768509 4.234453 4.696071 5.178119 20 O 2.768481 4.331964 3.790440 4.084029 4.635629 21 C 3.877011 3.877804 4.518760 5.004291 5.361675 22 H 4.751717 4.752301 5.515840 5.893196 6.395482 23 H 3.914600 3.915966 4.647479 5.327068 5.320766 16 17 18 19 20 16 C 0.000000 17 H 1.102749 0.000000 18 H 1.104447 1.764855 0.000000 19 O 3.790346 4.083892 4.635529 0.000000 20 O 4.234463 4.695265 5.178581 2.304183 0.000000 21 C 4.518874 5.004009 5.362128 1.439971 1.439918 22 H 5.515871 5.892773 6.395809 2.054248 2.054108 23 H 4.647815 5.327141 5.321602 2.085700 2.085826 21 22 23 21 C 0.000000 22 H 1.098185 0.000000 23 H 1.099036 1.863592 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600777 -0.671353 1.469445 2 6 0 0.724152 -1.302445 0.098395 3 6 0 0.723818 1.302337 0.099549 4 6 0 0.600719 0.670016 1.470044 5 1 0 0.522712 -1.310628 2.334141 6 1 0 0.522932 1.308499 2.335348 7 6 0 -0.427739 -0.779163 -0.802700 8 1 0 -0.405217 -1.233280 -1.810973 9 6 0 -0.427727 0.779541 -0.802271 10 1 0 -0.404564 1.234272 -1.810284 11 1 0 0.706625 2.408376 0.145664 12 1 0 0.707317 -2.408531 0.143554 13 6 0 2.040221 0.773695 -0.536096 14 1 0 2.156576 1.166471 -1.559915 15 1 0 2.901525 1.155958 0.039976 16 6 0 2.040283 -0.772866 -0.537036 17 1 0 2.156156 -1.164318 -1.561435 18 1 0 2.901900 -1.155800 0.038099 19 8 0 -1.722487 -1.152083 -0.283096 20 8 0 -1.722809 1.152100 -0.283412 21 6 0 -2.325740 0.000042 0.335135 22 1 0 -3.388584 -0.000052 0.058782 23 1 0 -2.107587 0.000073 1.412303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269595 1.1689784 1.0615422 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16105 -1.10572 -1.04412 -0.96523 -0.96062 Alpha occ. eigenvalues -- -0.95220 -0.85738 -0.80248 -0.77611 -0.76452 Alpha occ. eigenvalues -- -0.66413 -0.63923 -0.63773 -0.61713 -0.58688 Alpha occ. eigenvalues -- -0.55834 -0.53875 -0.51920 -0.51502 -0.50930 Alpha occ. eigenvalues -- -0.48822 -0.48548 -0.47210 -0.46958 -0.44222 Alpha occ. eigenvalues -- -0.41846 -0.41594 -0.38068 -0.37894 -0.35035 Alpha virt. eigenvalues -- 0.03701 0.06159 0.08178 0.11364 0.12285 Alpha virt. eigenvalues -- 0.12600 0.13296 0.13585 0.14172 0.14835 Alpha virt. eigenvalues -- 0.15501 0.16500 0.17155 0.19036 0.19121 Alpha virt. eigenvalues -- 0.19570 0.20029 0.20334 0.20882 0.20982 Alpha virt. eigenvalues -- 0.21279 0.22445 0.22495 0.22705 0.22743 Alpha virt. eigenvalues -- 0.23013 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16105 -1.10572 -1.04412 -0.96523 -0.96062 1 1 C 1S 0.18604 -0.23408 0.03719 0.40378 0.16755 2 1PX -0.00684 -0.02734 -0.00485 0.00431 0.01031 3 1PY 0.04461 -0.05463 -0.02884 0.13018 -0.12657 4 1PZ -0.07805 0.07967 -0.02212 0.03215 -0.07901 5 2 C 1S 0.23159 -0.27149 0.11092 0.00575 0.43038 6 1PX -0.03476 -0.05159 -0.04117 0.03769 0.01611 7 1PY 0.07906 -0.07886 -0.00672 0.02608 -0.02826 8 1PZ -0.01064 -0.00227 -0.01359 0.17134 -0.01667 9 3 C 1S 0.23162 -0.27145 -0.11103 0.00693 -0.43030 10 1PX -0.03474 -0.05166 0.04107 0.03773 -0.01623 11 1PY -0.07906 0.07885 -0.00671 -0.02615 -0.02838 12 1PZ -0.01072 -0.00222 0.01363 0.17130 0.01721 13 4 C 1S 0.18605 -0.23408 -0.03722 0.40426 -0.16609 14 1PX -0.00683 -0.02735 0.00481 0.00435 -0.01033 15 1PY -0.04454 0.05456 -0.02886 -0.12985 -0.12711 16 1PZ -0.07809 0.07971 0.02212 0.03181 0.07900 17 5 H 1S 0.04948 -0.06542 0.01751 0.16281 0.08345 18 6 H 1S 0.04949 -0.06543 -0.01752 0.16305 -0.08286 19 7 C 1S 0.33657 -0.04037 0.18847 -0.31565 0.17583 20 1PX -0.05537 -0.18213 -0.11507 0.00619 0.11454 21 1PY 0.06919 0.00218 -0.10428 -0.03594 -0.10020 22 1PZ 0.08042 -0.00017 0.06247 0.07125 0.02964 23 8 H 1S 0.10630 -0.02226 0.07513 -0.16516 0.08874 24 9 C 1S 0.33662 -0.04026 -0.18842 -0.31521 -0.17639 25 1PX -0.05544 -0.18224 0.11500 0.00648 -0.11452 26 1PY -0.06920 -0.00212 -0.10428 0.03615 -0.10012 27 1PZ 0.08037 -0.00017 -0.06239 0.07138 -0.02954 28 10 H 1S 0.10631 -0.02226 -0.07513 -0.16495 -0.08909 29 11 H 1S 0.07135 -0.08590 -0.05453 -0.00620 -0.20687 30 12 H 1S 0.07133 -0.08592 0.05448 -0.00677 0.20688 31 13 C 1S 0.15630 -0.28656 -0.03056 -0.07377 -0.22772 32 1PX -0.05714 0.06270 0.01678 0.01064 0.07491 33 1PY -0.02727 0.04728 -0.01891 0.00855 -0.13140 34 1PZ 0.02191 -0.03367 -0.00454 0.05664 -0.03225 35 14 H 1S 0.05795 -0.10702 -0.01548 -0.06111 -0.10939 36 15 H 1S 0.05382 -0.10962 -0.01244 -0.01185 -0.10540 37 16 C 1S 0.15629 -0.28655 0.03031 -0.07442 0.22699 38 1PX -0.05714 0.06271 -0.01676 0.01085 -0.07493 39 1PY 0.02724 -0.04723 -0.01896 -0.00824 -0.13158 40 1PZ 0.02194 -0.03373 0.00452 0.05653 0.03231 41 17 H 1S 0.05796 -0.10703 0.01538 -0.06143 0.10898 42 18 H 1S 0.05381 -0.10960 0.01234 -0.01217 0.10513 43 19 O 1S 0.35872 0.34570 0.60381 0.01707 -0.18704 44 1PX 0.08937 -0.01338 0.08231 -0.16415 0.08219 45 1PY 0.15999 0.13589 0.07769 0.05819 -0.04048 46 1PZ 0.00506 0.02180 0.00315 0.12186 -0.03355 47 20 O 1S 0.35890 0.34615 -0.60347 0.01670 0.18699 48 1PX 0.08945 -0.01326 -0.08237 -0.16403 -0.08241 49 1PY -0.16000 -0.13595 0.07749 -0.05814 -0.04052 50 1PZ 0.00516 0.02187 -0.00322 0.12179 0.03372 51 21 C 1S 0.25673 0.27668 0.00016 0.30624 0.00018 52 1PX 0.12946 0.08078 0.00007 -0.03015 -0.00005 53 1PY 0.00005 0.00010 -0.25072 -0.00011 0.12150 54 1PZ -0.08802 -0.09080 -0.00001 0.02292 0.00001 55 22 H 1S 0.07026 0.09627 0.00005 0.14505 0.00009 56 23 H 1S 0.09363 0.08478 0.00006 0.14991 0.00010 6 7 8 9 10 O O O O O Eigenvalues -- -0.95220 -0.85738 -0.80248 -0.77611 -0.76452 1 1 C 1S -0.24509 -0.11386 -0.09914 -0.15120 0.31422 2 1PX 0.03840 -0.02950 -0.02629 0.01255 -0.01462 3 1PY -0.07665 -0.04379 0.07186 -0.18199 -0.22664 4 1PZ -0.01212 -0.05700 0.00622 -0.19080 -0.00012 5 2 C 1S -0.02848 0.08349 -0.05498 0.34756 0.09674 6 1PX 0.15375 -0.07563 -0.18665 -0.00992 -0.11888 7 1PY -0.01458 0.02061 0.00704 -0.12656 -0.01000 8 1PZ -0.07418 -0.07180 -0.09441 0.01802 0.23808 9 3 C 1S -0.02909 0.08351 0.05515 0.34751 -0.09688 10 1PX 0.15370 -0.07568 0.18661 -0.01002 0.11889 11 1PY 0.01464 -0.02057 0.00706 0.12655 -0.00982 12 1PZ -0.07410 -0.07179 0.09446 0.01796 -0.23809 13 4 C 1S -0.24529 -0.11383 0.09898 -0.15139 -0.31420 14 1PX 0.03838 -0.02952 0.02630 0.01250 0.01464 15 1PY 0.07651 0.04386 0.07202 0.18203 -0.22669 16 1PZ -0.01195 -0.05697 -0.00630 -0.19064 -0.00003 17 5 H 1S -0.09752 -0.06195 -0.06667 -0.09503 0.22659 18 6 H 1S -0.09762 -0.06194 0.06658 -0.09517 -0.22657 19 7 C 1S -0.20269 0.18226 0.32931 -0.15503 -0.06314 20 1PX 0.01959 0.16866 -0.04334 0.08820 0.00288 21 1PY -0.02352 0.12972 -0.17186 -0.18278 0.03096 22 1PZ -0.01528 -0.03505 -0.03868 0.16134 0.07113 23 8 H 1S -0.07474 0.07427 0.20386 -0.11092 -0.07558 24 9 C 1S -0.20297 0.18226 -0.32930 -0.15481 0.06322 25 1PX 0.01948 0.16870 0.04337 0.08815 -0.00285 26 1PY 0.02338 -0.12970 -0.17183 0.18280 0.03095 27 1PZ -0.01528 -0.03498 0.03867 0.16140 -0.07118 28 10 H 1S -0.07487 0.07425 -0.20387 -0.11074 0.07564 29 11 H 1S -0.00824 0.02292 0.03015 0.22985 -0.05675 30 12 H 1S -0.00794 0.02291 -0.03004 0.22987 0.05665 31 13 C 1S 0.40918 -0.14010 0.21838 -0.11665 0.30445 32 1PX 0.06033 -0.08871 0.02110 -0.13982 0.04028 33 1PY -0.08177 0.03758 0.11861 0.11909 0.16060 34 1PZ -0.02967 -0.00900 0.02743 0.08486 -0.06053 35 14 H 1S 0.18877 -0.05698 0.10735 -0.08612 0.20880 36 15 H 1S 0.18758 -0.09836 0.13923 -0.06780 0.16870 37 16 C 1S 0.40953 -0.14001 -0.21843 -0.11665 -0.30439 38 1PX 0.06022 -0.08871 -0.02117 -0.13977 -0.04021 39 1PY 0.08161 -0.03763 0.11857 -0.11921 0.16060 40 1PZ -0.02954 -0.00904 -0.02723 0.08480 0.06068 41 17 H 1S 0.18893 -0.05691 -0.10738 -0.08613 -0.20874 42 18 H 1S 0.18776 -0.09832 -0.13925 -0.06780 -0.16870 43 19 O 1S 0.05880 -0.34462 -0.11150 0.14489 -0.01166 44 1PX -0.15404 -0.10682 0.28202 -0.02329 -0.02063 45 1PY 0.06571 0.14230 -0.06170 -0.10013 0.00768 46 1PZ 0.08243 0.10655 -0.17241 0.07477 0.04789 47 20 O 1S 0.05897 -0.34457 0.11152 0.14483 0.01155 48 1PX -0.15419 -0.10681 -0.28210 -0.02327 0.02065 49 1PY -0.06579 -0.14234 -0.06174 0.10014 0.00764 50 1PZ 0.08249 0.10659 0.17228 0.07474 -0.04786 51 21 C 1S 0.28369 0.44738 -0.00005 -0.03716 0.00009 52 1PX -0.03486 -0.10203 -0.00006 0.00629 -0.00003 53 1PY 0.00007 0.00002 0.24424 -0.00001 -0.02800 54 1PZ -0.01612 0.10590 -0.00011 0.01439 0.00003 55 22 H 1S 0.14266 0.24076 0.00001 -0.02209 0.00005 56 23 H 1S 0.10591 0.24332 -0.00008 -0.01284 0.00005 11 12 13 14 15 O O O O O Eigenvalues -- -0.66413 -0.63923 -0.63773 -0.61713 -0.58688 1 1 C 1S -0.07325 0.19977 0.00284 0.00713 -0.01673 2 1PX -0.00752 0.00652 -0.10481 -0.07520 0.06483 3 1PY 0.09203 -0.13732 -0.10319 0.18964 0.05572 4 1PZ -0.23344 0.12345 0.13544 0.01715 -0.17509 5 2 C 1S -0.04094 -0.21668 -0.02408 -0.05341 -0.03382 6 1PX -0.03148 0.08889 -0.12668 -0.11473 0.03278 7 1PY 0.24822 0.06630 -0.15941 0.15800 0.06880 8 1PZ 0.05426 0.14637 0.00063 -0.17604 0.12160 9 3 C 1S -0.04078 0.21651 -0.02492 -0.05368 -0.03362 10 1PX -0.03155 -0.08964 -0.12637 -0.11447 0.03273 11 1PY -0.24823 0.06711 0.15915 -0.15793 -0.06884 12 1PZ 0.05391 -0.14665 0.00137 -0.17601 0.12147 13 4 C 1S -0.07341 -0.19964 0.00363 0.00744 -0.01688 14 1PX -0.00755 -0.00713 -0.10478 -0.07516 0.06481 15 1PY -0.09193 -0.13694 0.10360 -0.18945 -0.05567 16 1PZ -0.23362 -0.12267 0.13604 0.01721 -0.17529 17 5 H 1S -0.18865 0.21600 0.11731 -0.05891 -0.12753 18 6 H 1S -0.18883 -0.21534 0.11816 -0.05856 -0.12772 19 7 C 1S -0.04146 -0.02179 0.01538 0.00267 0.04144 20 1PX -0.00659 -0.22795 -0.08791 0.19253 -0.12289 21 1PY 0.18485 0.01243 -0.09106 -0.14618 -0.12230 22 1PZ 0.26353 -0.04852 0.16917 0.03888 -0.08688 23 8 H 1S -0.22890 0.01102 -0.06567 0.02591 0.10664 24 9 C 1S -0.04139 0.02189 0.01521 0.00266 0.04138 25 1PX -0.00648 0.22786 -0.08892 0.19231 -0.12273 26 1PY -0.18496 0.01307 0.09089 0.14617 0.12233 27 1PZ 0.26344 0.04927 0.16909 0.03873 -0.08678 28 10 H 1S -0.22887 -0.01112 -0.06574 0.02612 0.10652 29 11 H 1S -0.17880 0.14093 0.09381 -0.13335 -0.05925 30 12 H 1S -0.17891 -0.14054 0.09432 -0.13320 -0.05939 31 13 C 1S 0.01378 -0.15158 0.03450 0.00503 0.00330 32 1PX -0.02143 -0.15502 0.17177 -0.14293 0.13505 33 1PY -0.13481 -0.07056 0.04526 -0.10898 -0.06588 34 1PZ 0.07883 0.01484 -0.11346 -0.21415 0.29089 35 14 H 1S -0.07998 -0.10863 0.10764 0.09873 -0.18851 36 15 H 1S -0.01134 -0.16085 0.07701 -0.17243 0.16062 37 16 C 1S 0.01390 0.15174 0.03390 0.00486 0.00344 38 1PX -0.02135 0.15560 0.17115 -0.14317 0.13527 39 1PY 0.13466 -0.07065 -0.04482 0.10930 0.06547 40 1PZ 0.07896 -0.01597 -0.11345 -0.21401 0.29088 41 17 H 1S -0.07988 0.10935 0.10715 0.09866 -0.18841 42 18 H 1S -0.01125 0.16093 0.07642 -0.17261 0.16073 43 19 O 1S -0.06731 0.03211 -0.10831 0.18587 0.02283 44 1PX 0.11196 0.21966 0.30307 -0.04256 0.13936 45 1PY 0.13059 -0.06793 -0.00890 -0.30316 -0.22005 46 1PZ 0.12741 -0.21946 0.15246 0.12317 -0.09100 47 20 O 1S -0.06734 -0.03232 -0.10822 0.18591 0.02283 48 1PX 0.11168 -0.21875 0.30391 -0.04269 0.13927 49 1PY -0.13067 -0.06764 0.00923 0.30326 0.22015 50 1PZ 0.12764 0.22003 0.15184 0.12292 -0.09078 51 21 C 1S -0.09216 0.00012 0.07591 0.00847 0.11294 52 1PX 0.25066 0.00020 0.19974 -0.09493 -0.24043 53 1PY 0.00019 0.25232 -0.00037 -0.00002 0.00006 54 1PZ 0.02389 0.00062 0.38576 0.23248 0.30612 55 22 H 1S -0.20536 -0.00017 -0.14646 0.03232 0.17308 56 23 H 1S -0.00960 0.00049 0.30998 0.14880 0.23346 16 17 18 19 20 O O O O O Eigenvalues -- -0.55834 -0.53875 -0.51920 -0.51502 -0.50930 1 1 C 1S -0.12716 -0.02449 0.02773 -0.03576 0.00880 2 1PX 0.02347 0.11362 0.06836 0.03467 -0.08930 3 1PY 0.08186 -0.01289 0.36907 0.00060 0.19073 4 1PZ -0.15632 0.16380 -0.14628 0.06837 -0.06261 5 2 C 1S 0.12292 -0.00838 0.01294 0.01216 -0.01894 6 1PX 0.06374 0.23839 0.15603 0.17404 -0.17541 7 1PY -0.13008 0.01409 -0.09050 -0.27895 -0.06351 8 1PZ 0.09139 -0.11449 -0.02243 0.02417 -0.03005 9 3 C 1S -0.12298 -0.00842 0.01279 -0.01222 -0.01892 10 1PX -0.06390 0.23827 0.15514 -0.17513 -0.17531 11 1PY -0.12996 -0.01420 0.08928 -0.27934 0.06382 12 1PZ -0.09143 -0.11463 -0.02261 -0.02455 -0.02990 13 4 C 1S 0.12714 -0.02448 0.02795 0.03566 0.00876 14 1PX -0.02346 0.11362 0.06816 -0.03511 -0.08927 15 1PY 0.08194 0.01275 -0.36889 0.00184 -0.19068 16 1PZ 0.15651 0.16381 -0.14674 -0.06772 -0.06274 17 5 H 1S -0.19254 0.08017 -0.23614 0.01959 -0.11285 18 6 H 1S 0.19270 0.08020 -0.23605 -0.01873 -0.11287 19 7 C 1S -0.18761 -0.00678 -0.08222 -0.07690 0.06388 20 1PX -0.15930 0.06950 -0.16384 -0.03937 0.22119 21 1PY 0.06222 0.04975 -0.11936 -0.01384 0.03381 22 1PZ 0.23446 -0.19563 -0.10158 -0.31322 -0.03600 23 8 H 1S -0.27240 0.10922 0.06379 0.17678 0.05559 24 9 C 1S 0.18775 -0.00664 -0.08180 0.07736 0.06376 25 1PX 0.15939 0.06985 -0.16342 0.04028 0.22111 26 1PY 0.06230 -0.04960 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0.79788 21 1PY 0.96707 22 1PZ 1.00727 23 8 H 1S 0.86268 24 9 C 1S 1.12689 25 1PX 0.79781 26 1PY 0.96713 27 1PZ 1.00732 28 10 H 1S 0.86266 29 11 H 1S 0.85897 30 12 H 1S 0.85897 31 13 C 1S 1.09421 32 1PX 1.05190 33 1PY 1.00225 34 1PZ 1.12279 35 14 H 1S 0.86785 36 15 H 1S 0.85861 37 16 C 1S 1.09421 38 1PX 1.05194 39 1PY 1.00222 40 1PZ 1.12278 41 17 H 1S 0.86785 42 18 H 1S 0.85862 43 19 O 1S 1.85958 44 1PX 1.39086 45 1PY 1.44194 46 1PZ 1.79148 47 20 O 1S 1.85956 48 1PX 1.39062 49 1PY 1.44212 50 1PZ 1.79149 51 21 C 1S 1.12091 52 1PX 0.98422 53 1PY 0.68532 54 1PZ 0.98280 55 22 H 1S 0.86583 56 23 H 1S 0.88406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159049 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122508 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122527 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159164 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854595 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854595 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.899123 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862684 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.899150 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862656 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858968 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858969 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.271144 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867850 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.858613 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.271148 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867849 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858617 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483869 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483786 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773253 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865827 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.884057 Mulliken charges: 1 1 C -0.159049 2 C -0.122508 3 C -0.122527 4 C -0.159164 5 H 0.145405 6 H 0.145405 7 C 0.100877 8 H 0.137316 9 C 0.100850 10 H 0.137344 11 H 0.141032 12 H 0.141031 13 C -0.271144 14 H 0.132150 15 H 0.141387 16 C -0.271148 17 H 0.132151 18 H 0.141383 19 O -0.483869 20 O -0.483786 21 C 0.226747 22 H 0.134173 23 H 0.115943 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013644 2 C 0.018524 3 C 0.018505 4 C -0.013759 7 C 0.238193 9 C 0.238193 13 C 0.002393 16 C 0.002385 19 O -0.483869 20 O -0.483786 21 C 0.476863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2767 Y= 0.0009 Z= -0.0410 Tot= 2.2770 N-N= 3.880191719212D+02 E-N=-6.996361089145D+02 KE=-3.767613408503D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161054 -1.095933 2 O -1.105717 -1.061004 3 O -1.044119 -0.880898 4 O -0.965231 -0.968716 5 O -0.960619 -0.977934 6 O -0.952198 -0.970727 7 O -0.857382 -0.813717 8 O -0.802480 -0.762437 9 O -0.776113 -0.784118 10 O -0.764522 -0.803392 11 O -0.664132 -0.665838 12 O -0.639227 -0.620173 13 O -0.637729 -0.600810 14 O -0.617127 -0.571924 15 O -0.586882 -0.570410 16 O -0.558343 -0.553513 17 O -0.538751 -0.535958 18 O -0.519204 -0.512639 19 O -0.515020 -0.473652 20 O -0.509300 -0.489390 21 O -0.488216 -0.484670 22 O -0.485477 -0.504038 23 O -0.472104 -0.407636 24 O -0.469579 -0.454717 25 O -0.442216 -0.413204 26 O -0.418458 -0.423972 27 O -0.415939 -0.435099 28 O -0.380676 -0.365253 29 O -0.378941 -0.316817 30 O -0.350350 -0.319480 31 V 0.037008 -0.293512 32 V 0.061588 -0.199071 33 V 0.081780 -0.167005 34 V 0.113637 -0.178201 35 V 0.122850 -0.229328 36 V 0.126004 -0.214165 37 V 0.132962 -0.196184 38 V 0.135849 -0.212093 39 V 0.141725 -0.219139 40 V 0.148351 -0.204989 41 V 0.155013 -0.244247 42 V 0.165000 -0.119939 43 V 0.171552 -0.229321 44 V 0.190361 -0.272765 45 V 0.191210 -0.275407 46 V 0.195705 -0.269779 47 V 0.200294 -0.243831 48 V 0.203336 -0.252128 49 V 0.208815 -0.260444 50 V 0.209820 -0.273669 51 V 0.212794 -0.248355 52 V 0.224446 -0.266565 53 V 0.224948 -0.245958 54 V 0.227048 -0.257695 55 V 0.227433 -0.255427 56 V 0.230130 -0.230128 Total kinetic energy from orbitals=-3.767613408503D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RPM6|ZDO|C9H12O2|QL2415|16-Nov-201 7|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-3.992576547,-0.1943614133,-0.230 5023235|C,-2.4893856915,-0.3254734005,-0.1020300302|C,-3.3671068983,2. 1267138717,-0.1377389126|C,-4.4445753928,1.0684266936,-0.2487768494|H, -4.5915110637,-1.0883569878,-0.2976936734|H,-5.4741108336,1.3773260502 ,-0.3330428987|C,-1.8144409827,0.4547809321,-1.2631945381|H,-0.7122040 948,0.3668368744,-1.2370529321|C,-2.3394247114,1.9222628773,-1.2843511 392|H,-1.5433046697,2.6899828213,-1.2699124055|H,-3.7827300773,3.15237 08311,-0.1698353886|H,-2.159621414,-1.3823567376,-0.103727118|C,-2.593 5165949,1.8608396704,1.1841127316|H,-1.76186598,2.5768146312,1.2925365 809|H,-3.2665213174,2.0386393448,2.0415978435|C,-2.0721389462,0.404964 6667,1.2051773549|H,-0.9760106847,0.3827235995,1.3237694233|H,-2.48673 55801,-0.1374013044,2.073365785|O,-2.1753886123,-0.0888783877,-2.55144 13925|O,-2.9505595059,2.0807690403,-2.5830591949|C,-3.1439771542,0.779 634655,-3.1687232971|H,-2.8813826414,0.858055276,-4.2321630471|H,-4.15 8795686,0.4201224857,-2.9478716283||Version=EM64W-G09RevD.01|State=1-A |HF=-0.1140573|RMSD=7.773e-009|RMSF=8.501e-006|Dipole=0.013123,0.01796 58,0.8955754|PG=C01 [X(C9H12O2)]||@ KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 10:10:03 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\endo_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.992576547,-0.1943614133,-0.2305023235 C,0,-2.4893856915,-0.3254734005,-0.1020300302 C,0,-3.3671068983,2.1267138717,-0.1377389126 C,0,-4.4445753928,1.0684266936,-0.2487768494 H,0,-4.5915110637,-1.0883569878,-0.2976936734 H,0,-5.4741108336,1.3773260502,-0.3330428987 C,0,-1.8144409827,0.4547809321,-1.2631945381 H,0,-0.7122040948,0.3668368744,-1.2370529321 C,0,-2.3394247114,1.9222628773,-1.2843511392 H,0,-1.5433046697,2.6899828213,-1.2699124055 H,0,-3.7827300773,3.1523708311,-0.1698353886 H,0,-2.159621414,-1.3823567376,-0.103727118 C,0,-2.5935165949,1.8608396704,1.1841127316 H,0,-1.76186598,2.5768146312,1.2925365809 H,0,-3.2665213174,2.0386393448,2.0415978435 C,0,-2.0721389462,0.4049646667,1.2051773549 H,0,-0.9760106847,0.3827235995,1.3237694233 H,0,-2.4867355801,-0.1374013044,2.073365785 O,0,-2.1753886123,-0.0888783877,-2.5514413925 O,0,-2.9505595059,2.0807690403,-2.5830591949 C,0,-3.1439771542,0.779634655,-3.1687232971 H,0,-2.8813826414,0.858055276,-4.2321630471 H,0,-4.158795686,0.4201224857,-2.9478716283 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3414 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5533 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1071 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5545 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5143 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5533 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1071 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5545 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0782 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.106 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5587 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4441 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.1061 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.444 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1027 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1045 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5466 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1027 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1044 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.44 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4399 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.099 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.6546 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.0065 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.339 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.9302 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.2208 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 107.2831 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 110.4235 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 106.0198 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 111.7096 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 108.9437 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.2212 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 107.2718 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 110.421 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 106.0186 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 111.7108 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.6546 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 126.3381 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.0073 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 112.0505 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.6774 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 111.6638 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 114.2568 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 103.9004 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 104.96 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.6786 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 112.0379 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 111.6813 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 114.2595 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 104.9568 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 103.8964 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.3573 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.2335 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.8987 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.1825 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.8312 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.267 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.901 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.3504 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.2401 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.827 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.2694 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.1822 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 108.873 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 108.8724 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.2783 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 107.2981 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.7343 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 107.2907 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.7481 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.0238 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -56.6995 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.2887 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.647 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 123.2849 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.6957 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -122.3686 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0092 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.9948 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.9738 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0221 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -178.2204 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 53.785 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -62.1301 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -54.5561 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.4493 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 61.5342 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 66.6137 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -61.381 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -177.296 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7308 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -177.2496 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.3726 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 61.553 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -60.9658 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -177.3436 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.1099 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.3713 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.0064 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 56.6778 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -123.3185 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.2735 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.7227 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.6682 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 122.3355 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -53.7495 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 178.2611 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 62.1726 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.4217 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 54.5888 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -61.4996 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 61.4092 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -66.5802 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 177.3314 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 177.2897 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.3322 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7626 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 60.9963 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 177.3744 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -61.5308 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.3377 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.0404 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.1352 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.022 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 126.7235 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -120.1316 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -126.7815 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.036 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 113.109 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 120.0681 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -113.1864 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0414 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 103.9326 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -135.1068 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -14.8288 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -103.8719 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 14.8981 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 135.1759 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0191 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 122.2174 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.5022 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -122.2655 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.029 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 117.2514 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.4527 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -117.3108 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0304 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 24.3868 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 138.9212 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -94.2146 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -24.416 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -138.9556 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 94.1762 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.992577 -0.194361 -0.230502 2 6 0 -2.489386 -0.325473 -0.102030 3 6 0 -3.367107 2.126714 -0.137739 4 6 0 -4.444575 1.068427 -0.248777 5 1 0 -4.591511 -1.088357 -0.297694 6 1 0 -5.474111 1.377326 -0.333043 7 6 0 -1.814441 0.454781 -1.263195 8 1 0 -0.712204 0.366837 -1.237053 9 6 0 -2.339425 1.922263 -1.284351 10 1 0 -1.543305 2.689983 -1.269912 11 1 0 -3.782730 3.152371 -0.169835 12 1 0 -2.159621 -1.382357 -0.103727 13 6 0 -2.593517 1.860840 1.184113 14 1 0 -1.761866 2.576815 1.292537 15 1 0 -3.266521 2.038639 2.041598 16 6 0 -2.072139 0.404965 1.205177 17 1 0 -0.976011 0.382724 1.323769 18 1 0 -2.486736 -0.137401 2.073366 19 8 0 -2.175389 -0.088878 -2.551441 20 8 0 -2.950560 2.080769 -2.583059 21 6 0 -3.143977 0.779635 -3.168723 22 1 0 -2.881383 0.858055 -4.232163 23 1 0 -4.158796 0.420122 -2.947872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514357 0.000000 3 C 2.405662 2.604783 0.000000 4 C 1.341369 2.405672 1.514345 0.000000 5 H 1.078177 2.244818 3.444043 2.162336 0.000000 6 H 2.162327 3.444050 2.244814 1.078176 2.619127 7 C 2.496420 1.553271 2.544166 2.884998 3.320480 8 H 3.476914 2.219447 3.369595 3.924221 4.248412 9 C 2.885066 2.544148 1.553271 2.496620 3.887058 10 H 3.924124 3.369272 2.219311 3.477001 4.951022 11 H 3.353853 3.711164 1.107134 2.187943 4.319056 12 H 2.187951 1.107136 3.711166 3.353862 2.457264 13 C 2.860482 2.538695 1.554485 2.471338 3.858172 14 H 3.869772 3.301118 2.196606 3.442065 4.895836 15 H 3.267398 3.284526 2.183434 2.752261 4.123832 16 C 2.471528 1.554486 2.538658 2.860528 3.291788 17 H 3.442159 2.196532 3.300735 3.869629 4.226708 18 H 2.752927 2.183512 3.284852 3.267951 3.310033 19 O 2.949586 2.480763 3.486402 3.433777 3.451954 20 O 3.434609 3.486860 2.480970 2.950558 4.237803 21 C 3.209662 3.324810 3.324346 3.209524 3.718542 22 H 4.284346 4.314209 4.313900 4.284296 4.710956 23 H 2.790934 3.382552 3.381726 2.790534 3.079967 6 7 8 9 10 6 H 0.000000 7 C 3.887088 0.000000 8 H 4.951169 1.106049 0.000000 9 C 3.320873 1.558704 2.251540 0.000000 10 H 4.248768 2.251597 2.467552 1.106078 0.000000 11 H 2.457273 3.513771 4.280921 2.199646 2.537518 12 H 4.319059 2.199679 2.537543 3.513789 4.280629 13 C 3.291408 2.928015 3.410781 2.482267 2.795114 14 H 4.226351 3.322281 3.519178 2.720728 2.574242 15 H 3.309034 3.941928 4.479845 3.454705 3.789436 16 C 3.858111 2.482287 2.795597 2.927693 3.409845 17 H 4.895627 2.720393 2.574424 3.321351 3.517450 18 H 4.124271 3.454750 3.789735 3.941850 4.479026 19 O 4.237053 1.444101 2.018961 2.382670 3.124727 20 O 3.453363 2.382571 3.124025 1.444040 2.018876 21 C 3.718581 2.346111 3.132934 2.346010 3.133220 22 H 4.711159 3.180530 3.730592 3.180543 3.731131 23 H 3.079549 2.887098 3.848212 2.886839 3.848195 11 12 13 14 15 11 H 0.000000 12 H 4.816908 0.000000 13 C 2.217083 3.516407 0.000000 14 H 2.560017 4.216966 1.102732 0.000000 15 H 2.529290 4.186987 1.104459 1.764855 0.000000 16 C 3.516393 2.217071 1.546561 2.195640 2.189758 17 H 4.216571 2.560115 2.195599 2.330789 2.916123 18 H 4.187380 2.529160 2.189781 2.915836 2.311759 19 O 4.331431 2.768509 4.234453 4.696071 5.178119 20 O 2.768481 4.331964 3.790440 4.084029 4.635629 21 C 3.877011 3.877804 4.518760 5.004291 5.361675 22 H 4.751717 4.752301 5.515840 5.893196 6.395482 23 H 3.914600 3.915966 4.647479 5.327068 5.320766 16 17 18 19 20 16 C 0.000000 17 H 1.102749 0.000000 18 H 1.104447 1.764855 0.000000 19 O 3.790346 4.083892 4.635529 0.000000 20 O 4.234463 4.695265 5.178581 2.304183 0.000000 21 C 4.518874 5.004009 5.362128 1.439971 1.439918 22 H 5.515871 5.892773 6.395809 2.054248 2.054108 23 H 4.647815 5.327141 5.321602 2.085700 2.085826 21 22 23 21 C 0.000000 22 H 1.098185 0.000000 23 H 1.099036 1.863592 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600777 -0.671353 1.469445 2 6 0 0.724152 -1.302445 0.098395 3 6 0 0.723818 1.302337 0.099549 4 6 0 0.600719 0.670016 1.470044 5 1 0 0.522712 -1.310628 2.334141 6 1 0 0.522932 1.308499 2.335348 7 6 0 -0.427739 -0.779163 -0.802700 8 1 0 -0.405217 -1.233280 -1.810973 9 6 0 -0.427727 0.779541 -0.802271 10 1 0 -0.404564 1.234272 -1.810284 11 1 0 0.706625 2.408376 0.145664 12 1 0 0.707317 -2.408531 0.143554 13 6 0 2.040221 0.773695 -0.536096 14 1 0 2.156576 1.166471 -1.559915 15 1 0 2.901525 1.155958 0.039976 16 6 0 2.040283 -0.772866 -0.537036 17 1 0 2.156156 -1.164318 -1.561435 18 1 0 2.901900 -1.155800 0.038099 19 8 0 -1.722487 -1.152083 -0.283096 20 8 0 -1.722809 1.152100 -0.283412 21 6 0 -2.325740 0.000042 0.335135 22 1 0 -3.388584 -0.000052 0.058782 23 1 0 -2.107587 0.000073 1.412303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269595 1.1689784 1.0615422 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.135303934664 -1.268673212158 2.776849481576 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.368449603558 -2.461264608419 0.185939572222 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.367817519512 2.461060496255 0.188120385927 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.135194354456 1.266146532565 2.777980262923 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 0.987782403094 -2.476727550930 4.410887781100 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.988197972627 2.472704110658 4.413168612816 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -0.808310149268 -1.472405458386 -1.516883053568 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -0.765748803174 -2.330561099841 -3.422243154611 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 24 - 27 -0.808287186162 1.473118486031 -1.516071578920 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -0.764515986254 2.332436869253 -3.420941838474 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 1.335328025108 4.551171744566 0.275265829048 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 1.336635564254 -4.551464897005 0.271276939473 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 3.855458170539 1.462071447468 -1.013073801591 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 4.075337605069 2.204310590516 -2.947812918610 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 5.483087231130 2.184443962353 0.075544287043 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 3.855575519396 -1.460504424565 -1.014850525977 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 4.074545032744 -2.200242148007 -2.950684964876 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 5.483796147254 -2.184145211359 0.071995810714 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 -3.255028427490 -2.177121065252 -0.534973493302 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 -3.255637555712 2.177153789413 -0.535570392200 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 -4.395011419420 0.000079495887 0.633313822121 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -6.403496474306 -0.000098292354 0.111081236802 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -3.982762935573 0.000137600809 2.668866075326 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0191719212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\endo_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.114057336953 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.32D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.27D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.57D-03 Max=4.57D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.36D-04 Max=4.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.84D-05 Max=6.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-05 Max=8.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.41D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=3.29D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=3.89D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.18D-09 Max=4.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.91 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16105 -1.10572 -1.04412 -0.96523 -0.96062 Alpha occ. eigenvalues -- -0.95220 -0.85738 -0.80248 -0.77611 -0.76452 Alpha occ. eigenvalues -- -0.66413 -0.63923 -0.63773 -0.61713 -0.58688 Alpha occ. eigenvalues -- -0.55834 -0.53875 -0.51920 -0.51502 -0.50930 Alpha occ. eigenvalues -- -0.48822 -0.48548 -0.47210 -0.46958 -0.44222 Alpha occ. eigenvalues -- -0.41846 -0.41594 -0.38068 -0.37894 -0.35035 Alpha virt. eigenvalues -- 0.03701 0.06159 0.08178 0.11364 0.12285 Alpha virt. eigenvalues -- 0.12600 0.13296 0.13585 0.14172 0.14835 Alpha virt. eigenvalues -- 0.15501 0.16500 0.17155 0.19036 0.19121 Alpha virt. eigenvalues -- 0.19570 0.20029 0.20334 0.20882 0.20982 Alpha virt. eigenvalues -- 0.21279 0.22445 0.22495 0.22705 0.22743 Alpha virt. eigenvalues -- 0.23013 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16105 -1.10572 -1.04412 -0.96523 -0.96062 1 1 C 1S 0.18604 -0.23408 0.03719 0.40378 0.16755 2 1PX -0.00684 -0.02734 -0.00485 0.00431 0.01031 3 1PY 0.04461 -0.05463 -0.02884 0.13018 -0.12657 4 1PZ -0.07805 0.07967 -0.02212 0.03215 -0.07901 5 2 C 1S 0.23159 -0.27149 0.11092 0.00575 0.43038 6 1PX -0.03476 -0.05159 -0.04117 0.03769 0.01611 7 1PY 0.07906 -0.07886 -0.00672 0.02608 -0.02826 8 1PZ -0.01064 -0.00227 -0.01359 0.17134 -0.01667 9 3 C 1S 0.23162 -0.27145 -0.11103 0.00693 -0.43030 10 1PX -0.03474 -0.05166 0.04107 0.03773 -0.01623 11 1PY -0.07906 0.07885 -0.00671 -0.02615 -0.02838 12 1PZ -0.01072 -0.00222 0.01363 0.17130 0.01721 13 4 C 1S 0.18605 -0.23408 -0.03722 0.40426 -0.16609 14 1PX -0.00683 -0.02735 0.00481 0.00435 -0.01033 15 1PY -0.04454 0.05456 -0.02886 -0.12985 -0.12711 16 1PZ -0.07809 0.07971 0.02212 0.03181 0.07900 17 5 H 1S 0.04948 -0.06542 0.01751 0.16281 0.08345 18 6 H 1S 0.04949 -0.06543 -0.01752 0.16305 -0.08286 19 7 C 1S 0.33657 -0.04037 0.18847 -0.31565 0.17583 20 1PX -0.05537 -0.18213 -0.11507 0.00619 0.11454 21 1PY 0.06919 0.00218 -0.10428 -0.03594 -0.10020 22 1PZ 0.08042 -0.00017 0.06247 0.07125 0.02964 23 8 H 1S 0.10630 -0.02226 0.07513 -0.16516 0.08874 24 9 C 1S 0.33662 -0.04026 -0.18842 -0.31521 -0.17639 25 1PX -0.05544 -0.18224 0.11500 0.00648 -0.11452 26 1PY -0.06920 -0.00212 -0.10428 0.03615 -0.10012 27 1PZ 0.08037 -0.00017 -0.06239 0.07138 -0.02954 28 10 H 1S 0.10631 -0.02226 -0.07513 -0.16495 -0.08909 29 11 H 1S 0.07135 -0.08590 -0.05453 -0.00620 -0.20687 30 12 H 1S 0.07133 -0.08592 0.05448 -0.00677 0.20688 31 13 C 1S 0.15630 -0.28656 -0.03056 -0.07377 -0.22772 32 1PX -0.05714 0.06270 0.01678 0.01064 0.07491 33 1PY -0.02727 0.04728 -0.01891 0.00855 -0.13140 34 1PZ 0.02191 -0.03367 -0.00454 0.05664 -0.03225 35 14 H 1S 0.05795 -0.10702 -0.01548 -0.06111 -0.10939 36 15 H 1S 0.05382 -0.10962 -0.01244 -0.01185 -0.10540 37 16 C 1S 0.15629 -0.28655 0.03031 -0.07442 0.22699 38 1PX -0.05714 0.06271 -0.01676 0.01085 -0.07493 39 1PY 0.02724 -0.04723 -0.01896 -0.00824 -0.13158 40 1PZ 0.02194 -0.03373 0.00452 0.05653 0.03231 41 17 H 1S 0.05796 -0.10703 0.01538 -0.06143 0.10898 42 18 H 1S 0.05381 -0.10960 0.01234 -0.01217 0.10513 43 19 O 1S 0.35872 0.34570 0.60381 0.01707 -0.18704 44 1PX 0.08937 -0.01338 0.08231 -0.16415 0.08219 45 1PY 0.15999 0.13589 0.07769 0.05819 -0.04048 46 1PZ 0.00506 0.02180 0.00315 0.12186 -0.03355 47 20 O 1S 0.35890 0.34615 -0.60347 0.01670 0.18699 48 1PX 0.08945 -0.01326 -0.08237 -0.16403 -0.08241 49 1PY -0.16000 -0.13595 0.07749 -0.05814 -0.04052 50 1PZ 0.00516 0.02187 -0.00322 0.12179 0.03372 51 21 C 1S 0.25673 0.27668 0.00016 0.30624 0.00018 52 1PX 0.12946 0.08078 0.00007 -0.03015 -0.00005 53 1PY 0.00005 0.00010 -0.25072 -0.00011 0.12150 54 1PZ -0.08802 -0.09080 -0.00001 0.02292 0.00001 55 22 H 1S 0.07026 0.09627 0.00005 0.14505 0.00009 56 23 H 1S 0.09363 0.08478 0.00006 0.14991 0.00010 6 7 8 9 10 O O O O O Eigenvalues -- -0.95220 -0.85738 -0.80248 -0.77611 -0.76452 1 1 C 1S -0.24509 -0.11386 -0.09914 -0.15120 0.31422 2 1PX 0.03840 -0.02950 -0.02629 0.01255 -0.01462 3 1PY -0.07665 -0.04379 0.07186 -0.18199 -0.22664 4 1PZ -0.01212 -0.05700 0.00622 -0.19080 -0.00012 5 2 C 1S -0.02848 0.08349 -0.05498 0.34756 0.09674 6 1PX 0.15375 -0.07563 -0.18665 -0.00992 -0.11888 7 1PY -0.01458 0.02061 0.00704 -0.12656 -0.01000 8 1PZ -0.07418 -0.07180 -0.09441 0.01802 0.23808 9 3 C 1S -0.02909 0.08351 0.05515 0.34751 -0.09688 10 1PX 0.15370 -0.07568 0.18661 -0.01002 0.11889 11 1PY 0.01464 -0.02057 0.00706 0.12655 -0.00982 12 1PZ -0.07410 -0.07179 0.09446 0.01796 -0.23809 13 4 C 1S -0.24529 -0.11383 0.09898 -0.15139 -0.31420 14 1PX 0.03838 -0.02952 0.02630 0.01250 0.01464 15 1PY 0.07651 0.04386 0.07202 0.18203 -0.22669 16 1PZ -0.01195 -0.05697 -0.00630 -0.19064 -0.00003 17 5 H 1S -0.09752 -0.06195 -0.06667 -0.09503 0.22659 18 6 H 1S -0.09762 -0.06194 0.06658 -0.09517 -0.22657 19 7 C 1S -0.20269 0.18226 0.32931 -0.15503 -0.06314 20 1PX 0.01959 0.16866 -0.04334 0.08820 0.00288 21 1PY -0.02352 0.12972 -0.17186 -0.18278 0.03096 22 1PZ -0.01528 -0.03505 -0.03868 0.16134 0.07113 23 8 H 1S -0.07474 0.07427 0.20386 -0.11092 -0.07558 24 9 C 1S -0.20297 0.18226 -0.32930 -0.15481 0.06322 25 1PX 0.01948 0.16870 0.04337 0.08815 -0.00285 26 1PY 0.02338 -0.12970 -0.17183 0.18280 0.03095 27 1PZ -0.01528 -0.03498 0.03867 0.16140 -0.07118 28 10 H 1S -0.07487 0.07425 -0.20387 -0.11074 0.07564 29 11 H 1S -0.00824 0.02292 0.03015 0.22985 -0.05675 30 12 H 1S -0.00794 0.02291 -0.03004 0.22987 0.05665 31 13 C 1S 0.40918 -0.14010 0.21838 -0.11665 0.30445 32 1PX 0.06033 -0.08871 0.02110 -0.13982 0.04028 33 1PY -0.08177 0.03758 0.11861 0.11909 0.16060 34 1PZ -0.02967 -0.00900 0.02743 0.08486 -0.06053 35 14 H 1S 0.18877 -0.05698 0.10735 -0.08612 0.20880 36 15 H 1S 0.18758 -0.09836 0.13923 -0.06780 0.16870 37 16 C 1S 0.40953 -0.14001 -0.21843 -0.11665 -0.30439 38 1PX 0.06022 -0.08871 -0.02117 -0.13977 -0.04021 39 1PY 0.08161 -0.03763 0.11857 -0.11921 0.16060 40 1PZ -0.02954 -0.00904 -0.02723 0.08480 0.06068 41 17 H 1S 0.18893 -0.05691 -0.10738 -0.08613 -0.20874 42 18 H 1S 0.18776 -0.09832 -0.13925 -0.06780 -0.16870 43 19 O 1S 0.05880 -0.34462 -0.11150 0.14489 -0.01166 44 1PX -0.15404 -0.10682 0.28202 -0.02329 -0.02063 45 1PY 0.06571 0.14230 -0.06170 -0.10013 0.00768 46 1PZ 0.08243 0.10655 -0.17241 0.07477 0.04789 47 20 O 1S 0.05897 -0.34457 0.11152 0.14483 0.01155 48 1PX -0.15419 -0.10681 -0.28210 -0.02327 0.02065 49 1PY -0.06579 -0.14234 -0.06174 0.10014 0.00764 50 1PZ 0.08249 0.10659 0.17228 0.07474 -0.04786 51 21 C 1S 0.28369 0.44738 -0.00005 -0.03716 0.00009 52 1PX -0.03486 -0.10203 -0.00006 0.00629 -0.00003 53 1PY 0.00007 0.00002 0.24424 -0.00001 -0.02800 54 1PZ -0.01612 0.10590 -0.00011 0.01439 0.00003 55 22 H 1S 0.14266 0.24076 0.00001 -0.02209 0.00005 56 23 H 1S 0.10591 0.24332 -0.00008 -0.01284 0.00005 11 12 13 14 15 O O O O O Eigenvalues -- -0.66413 -0.63923 -0.63773 -0.61713 -0.58688 1 1 C 1S -0.07325 0.19977 0.00284 0.00713 -0.01673 2 1PX -0.00752 0.00652 -0.10481 -0.07520 0.06483 3 1PY 0.09203 -0.13732 -0.10319 0.18964 0.05572 4 1PZ -0.23344 0.12345 0.13544 0.01715 -0.17509 5 2 C 1S -0.04094 -0.21668 -0.02408 -0.05341 -0.03382 6 1PX -0.03148 0.08889 -0.12668 -0.11473 0.03278 7 1PY 0.24822 0.06630 -0.15941 0.15800 0.06880 8 1PZ 0.05426 0.14637 0.00063 -0.17604 0.12160 9 3 C 1S -0.04078 0.21651 -0.02492 -0.05368 -0.03362 10 1PX -0.03155 -0.08964 -0.12637 -0.11447 0.03273 11 1PY -0.24823 0.06711 0.15915 -0.15793 -0.06884 12 1PZ 0.05391 -0.14665 0.00137 -0.17601 0.12147 13 4 C 1S -0.07341 -0.19964 0.00363 0.00744 -0.01688 14 1PX -0.00755 -0.00713 -0.10478 -0.07516 0.06481 15 1PY -0.09193 -0.13694 0.10360 -0.18945 -0.05567 16 1PZ -0.23362 -0.12267 0.13604 0.01721 -0.17529 17 5 H 1S -0.18865 0.21600 0.11731 -0.05891 -0.12753 18 6 H 1S -0.18883 -0.21534 0.11816 -0.05856 -0.12772 19 7 C 1S -0.04146 -0.02179 0.01538 0.00267 0.04144 20 1PX -0.00659 -0.22795 -0.08791 0.19253 -0.12289 21 1PY 0.18485 0.01243 -0.09106 -0.14618 -0.12230 22 1PZ 0.26353 -0.04852 0.16917 0.03888 -0.08688 23 8 H 1S -0.22890 0.01102 -0.06567 0.02591 0.10664 24 9 C 1S -0.04139 0.02189 0.01521 0.00266 0.04138 25 1PX -0.00648 0.22786 -0.08892 0.19231 -0.12273 26 1PY -0.18496 0.01307 0.09089 0.14617 0.12233 27 1PZ 0.26344 0.04927 0.16909 0.03873 -0.08678 28 10 H 1S -0.22887 -0.01112 -0.06574 0.02612 0.10652 29 11 H 1S -0.17880 0.14093 0.09381 -0.13335 -0.05925 30 12 H 1S -0.17891 -0.14054 0.09432 -0.13320 -0.05939 31 13 C 1S 0.01378 -0.15158 0.03450 0.00503 0.00330 32 1PX -0.02143 -0.15502 0.17177 -0.14293 0.13505 33 1PY -0.13481 -0.07056 0.04526 -0.10898 -0.06588 34 1PZ 0.07883 0.01484 -0.11346 -0.21415 0.29089 35 14 H 1S -0.07998 -0.10863 0.10764 0.09873 -0.18851 36 15 H 1S -0.01134 -0.16085 0.07701 -0.17243 0.16062 37 16 C 1S 0.01390 0.15174 0.03390 0.00486 0.00344 38 1PX -0.02135 0.15560 0.17115 -0.14317 0.13527 39 1PY 0.13466 -0.07065 -0.04482 0.10930 0.06547 40 1PZ 0.07896 -0.01597 -0.11345 -0.21401 0.29088 41 17 H 1S -0.07988 0.10935 0.10715 0.09866 -0.18841 42 18 H 1S -0.01125 0.16093 0.07642 -0.17261 0.16073 43 19 O 1S -0.06731 0.03211 -0.10831 0.18587 0.02283 44 1PX 0.11196 0.21966 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1PZ 0.33849 0.08734 0.13165 0.07136 -0.07750 9 3 C 1S -0.00768 -0.08494 0.02421 -0.01382 -0.04187 10 1PX -0.04986 -0.17899 -0.04256 0.15154 -0.20658 11 1PY -0.01581 0.37624 -0.15780 -0.09515 0.01917 12 1PZ 0.33867 -0.08549 -0.13252 0.07043 0.07769 13 4 C 1S 0.05435 -0.03605 0.04069 0.00531 -0.01019 14 1PX -0.01258 -0.06329 -0.01958 0.06879 -0.02579 15 1PY 0.22349 0.00938 0.01674 0.12690 -0.00656 16 1PZ -0.27491 0.22345 0.05095 -0.02461 -0.05538 17 5 H 1S -0.02928 -0.12944 -0.06550 0.04416 0.04495 18 6 H 1S -0.02979 0.12932 0.06534 0.04458 -0.04489 19 7 C 1S -0.03308 0.03722 0.06767 0.04717 -0.03812 20 1PX -0.01537 0.01607 -0.16504 -0.03632 -0.14532 21 1PY 0.03346 0.01934 0.01892 0.36801 0.07657 22 1PZ -0.24994 -0.08669 -0.08199 0.04878 0.01444 23 8 H 1S 0.15695 0.07065 0.08466 -0.13063 -0.06393 24 9 C 1S -0.03286 -0.03739 -0.06790 0.04680 0.03813 25 1PX -0.01497 -0.01610 0.16526 -0.03536 0.14530 26 1PY -0.03343 0.01954 0.02101 -0.36794 0.07664 27 1PZ -0.25026 0.08544 0.08211 0.04945 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0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 H 1S 0.86785 42 18 H 1S 0.00000 0.85862 43 19 O 1S 0.00000 0.00000 1.85958 44 1PX 0.00000 0.00000 0.00000 1.39086 45 1PY 0.00000 0.00000 0.00000 0.00000 1.44194 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.79148 47 20 O 1S 0.00000 1.85956 48 1PX 0.00000 0.00000 1.39062 49 1PY 0.00000 0.00000 0.00000 1.44212 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.79149 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.12091 52 1PX 0.00000 0.98422 53 1PY 0.00000 0.00000 0.68532 54 1PZ 0.00000 0.00000 0.00000 0.98280 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.86583 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.88406 Gross orbital populations: 1 1 1 C 1S 1.11709 2 1PX 1.00851 3 1PY 1.00974 4 1PZ 1.02370 5 2 C 1S 1.09984 6 1PX 0.96460 7 1PY 1.07683 8 1PZ 0.98123 9 3 C 1S 1.09984 10 1PX 0.96462 11 1PY 1.07683 12 1PZ 0.98123 13 4 C 1S 1.11709 14 1PX 1.00861 15 1PY 1.00970 16 1PZ 1.02377 17 5 H 1S 0.85460 18 6 H 1S 0.85460 19 7 C 1S 1.12690 20 1PX 0.79788 21 1PY 0.96707 22 1PZ 1.00727 23 8 H 1S 0.86268 24 9 C 1S 1.12689 25 1PX 0.79781 26 1PY 0.96713 27 1PZ 1.00732 28 10 H 1S 0.86266 29 11 H 1S 0.85897 30 12 H 1S 0.85897 31 13 C 1S 1.09421 32 1PX 1.05190 33 1PY 1.00225 34 1PZ 1.12279 35 14 H 1S 0.86785 36 15 H 1S 0.85861 37 16 C 1S 1.09421 38 1PX 1.05194 39 1PY 1.00222 40 1PZ 1.12278 41 17 H 1S 0.86785 42 18 H 1S 0.85862 43 19 O 1S 1.85958 44 1PX 1.39086 45 1PY 1.44194 46 1PZ 1.79148 47 20 O 1S 1.85956 48 1PX 1.39062 49 1PY 1.44212 50 1PZ 1.79149 51 21 C 1S 1.12091 52 1PX 0.98422 53 1PY 0.68532 54 1PZ 0.98280 55 22 H 1S 0.86583 56 23 H 1S 0.88406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159049 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122507 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122527 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159164 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854595 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854595 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.899123 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862684 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.899150 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862656 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858968 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858969 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.271144 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867850 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.858613 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.271148 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867849 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858617 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483869 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483786 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773253 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865827 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.884057 Mulliken charges: 1 1 C -0.159049 2 C -0.122507 3 C -0.122527 4 C -0.159164 5 H 0.145405 6 H 0.145405 7 C 0.100877 8 H 0.137316 9 C 0.100850 10 H 0.137344 11 H 0.141032 12 H 0.141031 13 C -0.271144 14 H 0.132150 15 H 0.141387 16 C -0.271148 17 H 0.132151 18 H 0.141383 19 O -0.483869 20 O -0.483786 21 C 0.226747 22 H 0.134173 23 H 0.115943 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013644 2 C 0.018524 3 C 0.018505 4 C -0.013759 7 C 0.238193 9 C 0.238193 13 C 0.002393 16 C 0.002385 19 O -0.483869 20 O -0.483786 21 C 0.476863 APT charges: 1 1 C -0.180056 2 C -0.121295 3 C -0.121346 4 C -0.180198 5 H 0.162875 6 H 0.162879 7 C 0.267573 8 H 0.093249 9 C 0.267662 10 H 0.093299 11 H 0.125640 12 H 0.125642 13 C -0.278381 14 H 0.128527 15 H 0.137285 16 C -0.278385 17 H 0.128522 18 H 0.137291 19 O -0.648325 20 O -0.648346 21 C 0.472384 22 H 0.108826 23 H 0.044653 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017181 2 C 0.004348 3 C 0.004294 4 C -0.017319 7 C 0.360822 9 C 0.360961 13 C -0.012569 16 C -0.012572 19 O -0.648325 20 O -0.648346 21 C 0.625863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2767 Y= 0.0009 Z= -0.0410 Tot= 2.2770 N-N= 3.880191719212D+02 E-N=-6.996361089159D+02 KE=-3.767613408601D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161054 -1.095933 2 O -1.105717 -1.061004 3 O -1.044119 -0.880898 4 O -0.965231 -0.968716 5 O -0.960619 -0.977934 6 O -0.952198 -0.970727 7 O -0.857382 -0.813717 8 O -0.802480 -0.762437 9 O -0.776113 -0.784118 10 O -0.764522 -0.803392 11 O -0.664132 -0.665838 12 O -0.639227 -0.620173 13 O -0.637729 -0.600810 14 O -0.617127 -0.571924 15 O -0.586882 -0.570410 16 O -0.558343 -0.553513 17 O -0.538751 -0.535958 18 O -0.519204 -0.512639 19 O -0.515020 -0.473652 20 O -0.509300 -0.489390 21 O -0.488216 -0.484670 22 O -0.485477 -0.504038 23 O -0.472104 -0.407636 24 O -0.469579 -0.454717 25 O -0.442216 -0.413204 26 O -0.418458 -0.423972 27 O -0.415939 -0.435099 28 O -0.380676 -0.365253 29 O -0.378941 -0.316817 30 O -0.350350 -0.319480 31 V 0.037008 -0.293512 32 V 0.061588 -0.199071 33 V 0.081780 -0.167005 34 V 0.113637 -0.178201 35 V 0.122850 -0.229328 36 V 0.126004 -0.214165 37 V 0.132962 -0.196184 38 V 0.135849 -0.212093 39 V 0.141725 -0.219139 40 V 0.148351 -0.204989 41 V 0.155013 -0.244247 42 V 0.165000 -0.119939 43 V 0.171552 -0.229321 44 V 0.190361 -0.272765 45 V 0.191210 -0.275407 46 V 0.195705 -0.269779 47 V 0.200294 -0.243831 48 V 0.203336 -0.252128 49 V 0.208815 -0.260444 50 V 0.209820 -0.273669 51 V 0.212794 -0.248355 52 V 0.224446 -0.266565 53 V 0.224948 -0.245958 54 V 0.227048 -0.257695 55 V 0.227433 -0.255427 56 V 0.230130 -0.230128 Total kinetic energy from orbitals=-3.767613408601D+01 Exact polarizability: 67.206 -0.001 75.390 -4.158 0.003 58.119 Approx polarizability: 46.586 -0.001 61.818 -5.057 0.003 43.057 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 --- -2.9572 -2.6761 -1.3726 -0.0031 0.0448 0.2263 Low frequencies --- 101.3896 184.8188 224.1260 Diagonal vibrational polarizability: 11.8238857 6.1688494 12.4249182 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 -- 101.3896 184.8188 224.1260 Red. masses -- 4.5760 2.5942 1.8994 Frc consts -- 0.0277 0.0522 0.0562 IR Inten -- 0.3342 7.2430 0.0616 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.12 -0.03 -0.11 0.00 -0.04 0.02 0.08 0.01 2 6 0.07 -0.03 -0.07 -0.02 0.00 -0.04 -0.01 0.02 0.03 3 6 -0.07 -0.03 0.07 -0.02 0.00 -0.04 0.01 0.02 -0.03 4 6 -0.06 -0.12 0.03 -0.11 0.00 -0.04 -0.02 0.08 -0.01 5 1 0.11 -0.17 -0.06 -0.17 0.00 -0.05 0.05 0.10 0.03 6 1 -0.11 -0.17 0.06 -0.17 0.00 -0.05 -0.05 0.10 -0.03 7 6 -0.03 -0.05 0.05 0.00 0.00 -0.07 -0.01 -0.04 0.01 8 1 -0.18 -0.11 0.07 -0.02 -0.02 -0.06 0.01 -0.06 0.02 9 6 0.03 -0.05 -0.05 0.00 0.00 -0.07 0.01 -0.04 -0.01 10 1 0.18 -0.11 -0.07 -0.02 0.02 -0.06 -0.01 -0.06 -0.02 11 1 -0.14 -0.04 0.13 -0.02 0.00 -0.04 -0.01 0.02 -0.10 12 1 0.14 -0.04 -0.13 -0.02 0.00 -0.04 0.01 0.02 0.10 13 6 0.00 0.08 0.11 0.02 0.00 0.06 0.08 -0.01 0.14 14 1 0.09 0.22 0.17 0.09 0.00 0.06 0.35 0.17 0.24 15 1 -0.06 0.00 0.24 -0.02 0.00 0.12 -0.01 -0.21 0.41 16 6 0.00 0.08 -0.11 0.02 0.00 0.06 -0.08 -0.01 -0.14 17 1 -0.09 0.22 -0.17 0.09 0.00 0.06 -0.35 0.17 -0.24 18 1 0.06 0.00 -0.24 -0.02 0.00 0.12 0.01 -0.21 -0.41 19 8 0.03 0.03 0.27 0.00 0.02 -0.03 -0.04 -0.02 -0.04 20 8 -0.03 0.03 -0.27 0.00 -0.02 -0.03 0.04 -0.02 0.04 21 6 0.00 0.16 0.00 0.21 0.00 0.22 0.00 -0.03 0.00 22 1 0.00 0.07 0.00 0.11 0.00 0.60 0.00 0.01 0.00 23 1 0.00 0.40 0.00 0.58 0.00 0.14 0.00 -0.08 0.00 4 5 6 A A A Frequencies -- 238.7766 317.5398 352.4793 Red. masses -- 4.0577 4.6100 2.7527 Frc consts -- 0.1363 0.2739 0.2015 IR Inten -- 13.6744 0.7887 1.9270 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.11 -0.05 0.06 -0.03 0.13 0.00 -0.07 2 6 -0.03 0.00 0.10 -0.07 0.04 -0.03 -0.03 0.00 -0.09 3 6 -0.03 0.00 0.10 0.07 0.04 0.03 -0.03 0.00 -0.09 4 6 0.17 0.00 0.11 0.05 0.06 0.03 0.13 0.00 -0.07 5 1 0.36 0.00 0.13 -0.12 0.04 -0.04 0.33 0.00 -0.05 6 1 0.36 0.00 0.13 0.12 0.04 0.04 0.33 0.00 -0.06 7 6 0.00 0.00 0.05 0.05 0.19 -0.06 -0.08 0.01 -0.03 8 1 0.13 0.01 0.04 0.03 0.31 -0.11 -0.12 0.00 -0.03 9 6 0.00 0.00 0.05 -0.05 0.19 0.06 -0.08 -0.01 -0.03 10 1 0.13 -0.01 0.04 -0.03 0.31 0.11 -0.12 0.00 -0.03 11 1 -0.04 0.00 0.11 0.26 0.04 0.02 -0.06 0.00 -0.13 12 1 -0.04 0.00 0.11 -0.26 0.04 -0.02 -0.06 0.00 -0.13 13 6 -0.07 0.00 -0.02 0.04 -0.15 0.04 0.09 0.00 0.14 14 1 -0.17 0.00 -0.03 0.12 -0.12 0.07 0.33 0.01 0.18 15 1 -0.02 0.00 -0.11 0.05 -0.26 0.10 -0.04 -0.01 0.36 16 6 -0.07 0.00 -0.02 -0.04 -0.15 -0.04 0.09 0.00 0.14 17 1 -0.17 0.00 -0.03 -0.12 -0.12 -0.07 0.33 -0.01 0.18 18 1 -0.02 0.00 -0.11 -0.05 -0.26 -0.11 -0.04 0.01 0.36 19 8 -0.11 0.03 -0.21 0.20 -0.05 0.12 -0.08 0.00 0.01 20 8 -0.11 -0.03 -0.21 -0.20 -0.05 -0.12 -0.08 0.00 0.01 21 6 0.07 0.00 0.04 0.00 -0.11 0.00 -0.08 0.00 0.02 22 1 -0.02 0.00 0.38 0.00 -0.31 0.00 -0.09 0.00 0.03 23 1 0.43 0.00 -0.04 0.00 0.02 0.00 -0.07 0.00 0.02 7 8 9 A A A Frequencies -- 375.9394 457.2615 527.6990 Red. masses -- 3.3032 4.1013 3.5177 Frc consts -- 0.2751 0.5052 0.5771 IR Inten -- 0.3352 3.0837 0.1488 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.02 0.04 -0.07 0.00 -0.03 -0.13 -0.12 0.10 2 6 0.08 -0.03 0.04 0.17 0.02 -0.01 0.08 -0.06 0.13 3 6 -0.08 -0.03 -0.04 0.17 -0.02 -0.01 -0.08 -0.06 -0.13 4 6 -0.23 -0.02 -0.04 -0.07 0.00 -0.03 0.13 -0.12 -0.10 5 1 0.58 0.00 0.09 -0.43 0.00 -0.06 -0.41 -0.02 0.14 6 1 -0.58 0.00 -0.09 -0.43 0.00 -0.06 0.41 -0.02 -0.14 7 6 0.07 0.06 0.04 -0.01 0.00 0.15 0.11 0.02 0.07 8 1 0.13 0.04 0.04 -0.01 0.03 0.13 0.23 -0.04 0.10 9 6 -0.07 0.06 -0.04 -0.01 0.00 0.15 -0.11 0.02 -0.07 10 1 -0.13 0.04 -0.04 -0.01 -0.03 0.13 -0.23 -0.04 -0.10 11 1 0.03 -0.03 -0.03 0.27 -0.02 -0.03 -0.13 -0.06 -0.05 12 1 -0.03 -0.03 0.03 0.27 0.02 -0.03 0.13 -0.06 0.05 13 6 -0.06 -0.11 0.01 0.18 -0.01 -0.07 0.00 0.03 0.00 14 1 -0.05 -0.11 0.01 0.12 0.00 -0.07 0.21 0.08 0.05 15 1 -0.10 -0.08 0.04 0.19 0.01 -0.10 -0.12 0.03 0.20 16 6 0.06 -0.11 -0.01 0.18 0.01 -0.07 0.00 0.03 0.00 17 1 0.05 -0.11 -0.01 0.12 0.00 -0.07 -0.21 0.08 -0.05 18 1 0.10 -0.08 -0.04 0.19 -0.01 -0.10 0.12 0.03 -0.20 19 8 0.05 0.08 -0.05 -0.15 0.04 -0.06 0.10 0.09 -0.04 20 8 -0.05 0.08 0.05 -0.15 -0.04 -0.06 -0.10 0.09 0.04 21 6 0.00 0.03 0.00 -0.12 0.00 0.06 0.00 0.02 0.00 22 1 0.00 -0.03 0.00 -0.15 0.00 0.18 0.00 -0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.02 0.00 10 11 12 A A A Frequencies -- 589.1976 621.6293 689.9168 Red. masses -- 4.2539 6.6802 6.7966 Frc consts -- 0.8701 1.5209 1.9060 IR Inten -- 0.1709 2.2254 0.1012 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.14 0.14 -0.02 0.01 0.24 0.00 0.00 0.00 2 6 -0.15 0.01 0.09 -0.01 0.36 0.00 -0.01 -0.03 0.01 3 6 0.15 0.02 -0.09 -0.01 -0.36 0.00 -0.01 0.03 0.01 4 6 -0.08 -0.14 -0.14 -0.02 -0.01 0.24 0.00 0.00 0.00 5 1 0.36 -0.06 0.21 0.05 -0.19 0.08 0.08 0.01 0.02 6 1 -0.36 -0.06 -0.21 0.05 0.19 0.08 0.08 -0.01 0.02 7 6 -0.05 0.09 0.04 -0.09 0.05 -0.19 0.13 0.07 -0.10 8 1 0.00 0.11 0.03 -0.09 -0.19 -0.07 -0.06 -0.16 0.00 9 6 0.05 0.09 -0.04 -0.09 -0.05 -0.19 0.13 -0.07 -0.10 10 1 0.00 0.11 -0.03 -0.09 0.19 -0.07 -0.06 0.16 0.00 11 1 0.17 0.01 0.08 -0.04 -0.34 -0.01 -0.08 0.02 0.02 12 1 -0.17 0.01 -0.08 -0.04 0.34 -0.01 -0.08 -0.02 0.02 13 6 0.17 0.13 -0.08 0.13 -0.04 -0.07 -0.03 0.01 0.01 14 1 0.24 0.06 -0.10 0.02 0.06 -0.05 -0.09 -0.03 -0.01 15 1 0.21 0.06 -0.11 0.08 0.09 -0.08 0.01 0.02 -0.06 16 6 -0.17 0.13 0.08 0.13 0.04 -0.07 -0.03 -0.01 0.01 17 1 -0.24 0.06 0.10 0.02 -0.06 -0.05 -0.09 0.03 -0.01 18 1 -0.21 0.06 0.11 0.08 -0.09 -0.08 0.01 -0.02 -0.06 19 8 -0.01 -0.06 0.03 -0.01 -0.01 0.02 0.05 0.37 -0.01 20 8 0.01 -0.06 -0.03 -0.01 0.01 0.02 0.05 -0.37 -0.01 21 6 0.00 -0.07 0.00 -0.02 0.00 0.01 -0.22 0.00 0.20 22 1 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.17 0.00 -0.11 23 1 0.00 -0.04 0.00 -0.02 0.00 0.01 -0.59 0.00 0.26 13 14 15 A A A Frequencies -- 753.8112 787.0472 834.8213 Red. masses -- 5.4734 1.2791 1.4773 Frc consts -- 1.8325 0.4668 0.6066 IR Inten -- 0.6024 21.4303 55.5524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.06 -0.02 0.00 -0.03 -0.12 0.00 -0.01 2 6 0.09 0.12 0.02 0.01 -0.02 0.01 -0.02 0.01 -0.01 3 6 -0.09 0.12 -0.02 0.01 0.02 0.01 -0.02 -0.01 -0.01 4 6 0.02 -0.06 -0.06 -0.02 0.00 -0.03 -0.12 0.00 -0.01 5 1 -0.27 -0.07 0.02 0.16 0.03 0.01 0.67 -0.01 0.06 6 1 0.27 -0.07 -0.02 0.16 -0.03 0.01 0.67 0.01 0.06 7 6 -0.05 0.20 0.19 -0.01 -0.01 -0.03 0.02 0.00 0.06 8 1 -0.04 0.16 0.21 -0.04 -0.03 -0.02 0.03 0.07 0.02 9 6 0.05 0.20 -0.19 -0.01 0.01 -0.03 0.02 0.00 0.06 10 1 0.04 0.16 -0.21 -0.04 0.03 -0.02 0.03 -0.07 0.02 11 1 0.04 0.11 0.15 0.00 0.02 -0.01 0.06 -0.01 -0.01 12 1 -0.04 0.11 -0.15 0.00 -0.01 -0.01 0.06 0.01 -0.01 13 6 -0.14 -0.08 0.04 0.05 0.00 0.08 0.03 -0.01 -0.04 14 1 -0.08 -0.06 0.05 -0.36 -0.29 -0.11 0.08 0.09 0.00 15 1 -0.21 -0.04 0.14 0.17 0.29 -0.35 0.00 -0.04 0.04 16 6 0.14 -0.08 -0.04 0.05 0.00 0.08 0.03 0.01 -0.04 17 1 0.08 -0.07 -0.05 -0.36 0.29 -0.11 0.08 -0.09 0.00 18 1 0.21 -0.04 -0.14 0.17 -0.29 -0.35 0.00 0.04 0.04 19 8 -0.17 -0.12 0.03 -0.01 -0.01 0.01 0.01 0.00 -0.01 20 8 0.17 -0.12 -0.03 -0.01 0.01 0.01 0.01 0.00 -0.01 21 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.32 0.00 -0.01 0.00 0.01 0.01 0.00 -0.02 23 1 0.00 -0.04 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 893.5753 912.3698 924.6756 Red. masses -- 2.9538 2.4794 3.1997 Frc consts -- 1.3896 1.2160 1.6119 IR Inten -- 31.0761 17.3593 12.7860 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.13 0.02 0.00 -0.03 -0.01 -0.09 0.08 2 6 -0.03 -0.03 -0.03 -0.07 0.10 -0.07 -0.01 0.26 -0.02 3 6 0.03 -0.03 0.03 -0.07 -0.10 -0.07 0.01 0.26 0.02 4 6 -0.02 0.03 0.13 0.02 0.00 -0.03 0.01 -0.09 -0.08 5 1 -0.07 -0.12 -0.24 -0.13 -0.09 -0.12 0.01 -0.21 -0.03 6 1 0.07 -0.12 0.24 -0.13 0.10 -0.12 -0.01 -0.21 0.03 7 6 0.03 0.03 0.21 0.01 0.13 0.15 -0.01 -0.10 -0.02 8 1 0.06 -0.24 0.29 0.11 0.39 0.00 -0.01 -0.41 0.11 9 6 -0.03 0.03 -0.21 0.01 -0.13 0.15 0.01 -0.10 0.02 10 1 -0.06 -0.24 -0.29 0.11 -0.39 0.00 0.01 -0.41 -0.11 11 1 0.00 -0.05 0.04 -0.27 -0.09 -0.25 -0.04 0.22 0.03 12 1 0.00 -0.05 -0.04 -0.27 0.09 -0.25 0.04 0.22 -0.03 13 6 0.09 0.01 0.02 -0.01 -0.01 0.03 0.00 -0.06 0.03 14 1 -0.13 -0.01 -0.02 -0.08 -0.15 -0.05 -0.08 -0.16 -0.02 15 1 0.25 -0.04 -0.22 -0.08 0.21 -0.03 0.12 -0.18 -0.08 16 6 -0.09 0.01 -0.02 -0.01 0.00 0.03 0.00 -0.06 -0.03 17 1 0.13 -0.01 0.02 -0.08 0.15 -0.05 0.08 -0.16 0.02 18 1 -0.25 -0.04 0.22 -0.08 -0.21 -0.03 -0.12 -0.18 0.08 19 8 0.02 0.05 -0.02 0.06 0.02 -0.03 0.04 0.04 -0.02 20 8 -0.02 0.05 0.02 0.06 -0.02 -0.03 -0.04 0.04 0.02 21 6 0.00 -0.11 0.00 0.02 0.00 0.01 0.00 -0.01 0.00 22 1 0.00 -0.32 0.00 0.05 0.00 -0.07 0.00 -0.28 0.00 23 1 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.05 0.00 19 20 21 A A A Frequencies -- 954.6446 965.6555 966.1789 Red. masses -- 1.5862 2.2649 1.8359 Frc consts -- 0.8517 1.2444 1.0098 IR Inten -- 5.6246 0.9986 0.4317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 -0.07 -0.01 0.00 0.02 -0.10 0.01 0.08 2 6 0.00 0.02 0.01 -0.06 -0.08 0.04 -0.03 -0.04 -0.02 3 6 0.00 0.02 -0.01 -0.06 0.08 0.04 0.03 -0.04 0.02 4 6 0.12 0.00 0.07 0.00 0.00 0.02 0.10 0.01 -0.08 5 1 0.57 -0.10 -0.07 -0.06 0.09 0.09 0.33 0.19 0.24 6 1 -0.57 -0.10 0.07 -0.07 -0.08 0.08 -0.33 0.19 -0.24 7 6 0.00 0.00 0.02 0.03 0.06 -0.03 -0.01 0.01 0.01 8 1 -0.02 -0.06 0.05 0.05 0.11 -0.05 -0.09 0.01 0.00 9 6 0.00 0.00 -0.02 0.03 -0.06 -0.03 0.01 0.01 -0.01 10 1 0.02 -0.06 -0.05 0.05 -0.11 -0.05 0.09 0.01 0.00 11 1 -0.02 0.01 0.01 -0.54 0.06 0.13 0.02 -0.03 0.00 12 1 0.02 0.01 -0.01 -0.54 -0.06 0.13 0.00 -0.03 0.00 13 6 -0.03 0.00 -0.07 0.11 0.14 -0.06 -0.04 0.00 0.12 14 1 0.26 -0.03 -0.02 0.07 0.19 -0.02 -0.41 0.11 0.08 15 1 -0.16 -0.01 0.17 0.08 0.11 -0.04 0.11 0.04 -0.16 16 6 0.03 0.00 0.07 0.11 -0.14 -0.06 0.03 0.00 -0.12 17 1 -0.26 -0.03 0.02 0.08 -0.18 -0.02 0.41 0.11 -0.08 18 1 0.16 -0.01 -0.17 0.08 -0.11 -0.04 -0.12 0.04 0.16 19 8 -0.01 0.01 0.00 -0.01 -0.02 0.02 -0.01 0.03 0.01 20 8 0.01 0.01 0.00 -0.01 0.03 0.02 0.01 0.03 -0.01 21 6 0.00 -0.03 0.00 -0.05 0.00 -0.02 0.00 -0.07 0.00 22 1 0.00 -0.06 0.00 -0.10 0.00 0.22 0.00 -0.19 0.00 23 1 0.00 0.03 0.00 0.14 0.00 -0.04 0.00 0.07 0.00 22 23 24 A A A Frequencies -- 988.5243 1000.1234 1034.7780 Red. masses -- 1.8851 1.7087 2.0042 Frc consts -- 1.0853 1.0070 1.2644 IR Inten -- 42.0673 14.3384 3.5256 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.02 -0.01 0.00 0.00 -0.01 -0.02 0.15 2 6 0.00 -0.03 0.00 0.04 0.01 -0.01 0.02 -0.11 -0.07 3 6 0.00 -0.02 0.00 0.04 -0.01 -0.01 0.02 0.11 -0.07 4 6 -0.05 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.02 0.15 5 1 -0.19 0.06 0.04 0.05 -0.03 -0.02 0.00 -0.13 0.07 6 1 0.19 0.07 -0.04 0.05 0.03 -0.02 0.00 0.13 0.07 7 6 -0.07 0.01 -0.03 0.05 0.05 -0.02 0.00 0.02 -0.04 8 1 -0.35 -0.05 -0.01 0.04 0.02 -0.01 -0.14 0.40 -0.22 9 6 0.07 0.01 0.03 0.05 -0.05 -0.02 0.00 -0.02 -0.04 10 1 0.35 -0.05 0.01 0.04 -0.02 -0.01 -0.14 -0.40 -0.22 11 1 0.04 -0.02 0.03 0.08 -0.01 -0.10 0.13 0.10 -0.29 12 1 -0.04 -0.02 -0.03 0.08 0.01 -0.10 0.13 -0.10 -0.29 13 6 -0.04 0.00 -0.05 -0.05 -0.04 0.02 0.00 -0.02 -0.01 14 1 0.16 0.02 -0.01 -0.03 -0.04 0.01 0.16 -0.23 -0.08 15 1 -0.17 0.05 0.14 0.00 -0.09 0.00 -0.01 0.03 -0.03 16 6 0.04 0.00 0.05 -0.05 0.04 0.02 0.00 0.02 -0.01 17 1 -0.16 0.02 0.01 -0.03 0.04 0.01 0.16 0.23 -0.08 18 1 0.17 0.05 -0.14 0.00 0.09 0.00 -0.01 -0.03 -0.03 19 8 -0.03 0.08 0.01 0.01 -0.01 0.04 -0.01 -0.02 -0.01 20 8 0.03 0.08 -0.01 0.01 0.01 0.04 -0.01 0.02 -0.01 21 6 0.00 -0.18 0.00 -0.16 0.00 -0.10 -0.01 0.00 0.04 22 1 0.00 -0.61 0.00 -0.30 0.00 0.68 0.01 0.00 -0.06 23 1 0.00 0.23 0.00 0.53 0.00 -0.18 -0.10 0.00 0.04 25 26 27 A A A Frequencies -- 1049.7080 1061.9502 1067.7898 Red. masses -- 2.2892 1.6439 1.3016 Frc consts -- 1.4862 1.0923 0.8744 IR Inten -- 2.2457 2.8643 4.6408 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.01 0.00 0.01 -0.01 0.01 0.01 2 6 -0.06 -0.02 -0.04 0.09 0.01 0.00 0.05 -0.01 -0.01 3 6 -0.06 0.02 -0.04 -0.09 0.01 0.00 -0.05 -0.01 0.01 4 6 0.00 0.00 0.05 0.01 0.00 0.00 0.01 0.01 -0.01 5 1 -0.04 -0.09 -0.02 0.05 -0.02 -0.01 0.02 0.06 0.05 6 1 -0.04 0.09 -0.02 -0.05 -0.02 0.01 -0.02 0.06 -0.05 7 6 -0.03 -0.09 0.06 0.06 0.02 -0.04 -0.05 0.01 0.00 8 1 -0.28 -0.24 0.12 0.00 0.24 -0.12 -0.25 -0.03 0.01 9 6 -0.03 0.09 0.06 -0.06 0.02 0.04 0.05 0.01 0.00 10 1 -0.28 0.25 0.12 0.00 0.24 0.12 0.25 -0.03 -0.01 11 1 0.03 0.02 0.04 -0.44 0.00 -0.04 -0.29 -0.01 0.06 12 1 0.03 -0.02 0.04 0.44 0.00 0.04 0.29 -0.01 -0.06 13 6 0.03 0.03 -0.03 0.09 -0.02 0.00 0.04 -0.01 -0.01 14 1 0.16 -0.20 -0.10 0.02 -0.18 -0.06 0.04 -0.10 -0.04 15 1 -0.16 0.30 0.06 0.16 -0.07 -0.10 0.04 -0.02 -0.03 16 6 0.03 -0.03 -0.03 -0.09 -0.02 0.00 -0.04 -0.01 0.01 17 1 0.16 0.20 -0.10 -0.02 -0.18 0.06 -0.04 -0.10 0.04 18 1 -0.16 -0.30 0.06 -0.16 -0.07 0.10 -0.04 -0.02 0.03 19 8 0.01 0.10 0.03 -0.06 0.00 0.01 0.03 0.04 0.02 20 8 0.01 -0.10 0.03 0.06 0.00 -0.01 -0.03 0.04 -0.02 21 6 0.08 0.00 -0.18 0.00 -0.04 0.00 0.00 -0.07 0.00 22 1 0.00 0.00 0.12 0.00 -0.19 0.00 0.00 0.42 0.00 23 1 0.35 0.00 -0.18 0.00 0.45 0.00 0.00 -0.68 0.00 28 29 30 A A A Frequencies -- 1081.5790 1086.5038 1108.8314 Red. masses -- 2.9828 1.5271 1.5174 Frc consts -- 2.0558 1.0621 1.0992 IR Inten -- 14.1120 14.2945 40.4888 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 0.01 0.00 0.02 0.01 -0.03 2 6 -0.03 0.01 0.02 -0.02 0.02 -0.02 -0.07 0.01 0.03 3 6 0.03 0.01 -0.02 -0.02 -0.02 -0.02 -0.07 -0.01 0.03 4 6 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.02 -0.01 -0.03 5 1 -0.02 -0.12 -0.09 0.01 -0.12 -0.09 -0.08 0.22 0.12 6 1 0.02 -0.12 0.09 0.01 0.12 -0.09 -0.08 -0.22 0.12 7 6 0.19 0.01 -0.10 0.09 -0.04 -0.01 -0.05 -0.05 -0.01 8 1 0.06 -0.25 0.05 0.24 -0.16 0.06 0.04 0.38 -0.20 9 6 -0.19 0.01 0.10 0.09 0.04 -0.01 -0.05 0.05 -0.01 10 1 -0.06 -0.25 -0.05 0.24 0.16 0.06 0.04 -0.38 -0.20 11 1 0.29 0.01 -0.23 0.01 -0.02 0.19 0.30 -0.02 0.30 12 1 -0.29 0.01 0.23 0.01 0.02 0.19 0.30 0.02 0.30 13 6 0.00 0.02 0.01 -0.02 0.02 -0.02 0.04 -0.04 -0.02 14 1 -0.04 0.08 0.03 0.20 -0.29 -0.11 0.00 0.01 0.00 15 1 0.02 0.01 -0.02 -0.24 0.32 0.11 -0.08 0.14 0.04 16 6 0.00 0.02 -0.01 -0.02 -0.02 -0.02 0.04 0.04 -0.02 17 1 0.05 0.08 -0.03 0.20 0.29 -0.11 0.00 -0.01 0.00 18 1 -0.03 0.01 0.02 -0.24 -0.32 0.11 -0.08 -0.14 0.04 19 8 -0.09 0.06 0.08 -0.02 -0.06 -0.01 0.05 0.01 -0.01 20 8 0.09 0.06 -0.08 -0.02 0.06 -0.01 0.05 -0.01 -0.01 21 6 0.00 -0.18 0.00 -0.07 0.00 0.09 -0.07 0.00 0.02 22 1 0.00 0.56 0.00 -0.06 0.00 0.05 -0.07 0.00 0.12 23 1 0.00 -0.18 0.00 -0.15 0.00 0.08 0.06 0.00 0.00 31 32 33 A A A Frequencies -- 1115.2285 1115.5907 1144.4309 Red. masses -- 1.3589 1.3120 1.1290 Frc consts -- 0.9958 0.9620 0.8712 IR Inten -- 0.6809 0.9055 0.3433 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.02 0.03 0.00 -0.02 -0.01 2 6 0.05 0.03 -0.04 0.01 0.00 -0.05 -0.01 0.01 0.03 3 6 0.05 -0.02 -0.04 -0.01 -0.01 0.05 0.01 0.01 -0.03 4 6 0.00 -0.01 0.01 0.00 0.02 -0.03 0.00 -0.02 0.01 5 1 0.05 -0.35 -0.27 -0.02 0.15 0.12 0.01 -0.17 -0.12 6 1 0.05 0.34 -0.26 0.02 0.17 -0.13 -0.01 -0.17 0.12 7 6 0.01 -0.04 0.00 0.04 -0.01 0.01 -0.03 0.00 0.01 8 1 -0.16 0.25 -0.13 0.03 -0.08 0.03 -0.04 0.19 -0.07 9 6 0.01 0.04 0.01 -0.04 -0.01 -0.01 0.04 0.00 -0.01 10 1 -0.16 -0.25 -0.13 -0.04 -0.09 -0.04 0.04 0.19 0.07 11 1 0.00 -0.03 0.38 -0.04 -0.02 0.38 -0.11 0.02 -0.42 12 1 0.00 0.03 0.40 0.04 -0.02 -0.36 0.11 0.02 0.42 13 6 -0.04 0.08 0.04 -0.01 0.00 -0.08 -0.03 0.00 -0.03 14 1 -0.09 0.09 0.03 0.00 0.32 0.07 -0.12 0.32 0.08 15 1 0.07 -0.06 -0.03 0.12 -0.41 0.01 0.10 -0.27 -0.04 16 6 -0.04 -0.08 0.03 0.01 -0.01 0.09 0.03 0.00 0.03 17 1 -0.09 -0.11 0.04 -0.01 0.32 -0.06 0.12 0.32 -0.08 18 1 0.07 0.08 -0.03 -0.12 -0.41 -0.01 -0.10 -0.27 0.04 19 8 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 20 8 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 21 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.01 0.00 0.02 0.00 0.06 0.00 0.00 -0.05 0.00 23 1 0.02 0.00 -0.01 0.00 0.06 0.00 0.00 -0.10 0.00 34 35 36 A A A Frequencies -- 1145.2876 1156.0294 1183.9579 Red. masses -- 4.0601 1.7015 1.4838 Frc consts -- 3.1377 1.3397 1.2255 IR Inten -- 155.2670 6.2324 2.2964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 -0.02 0.02 -0.01 0.00 0.00 0.00 2 6 0.03 -0.04 -0.02 0.12 0.02 0.00 0.05 0.03 -0.01 3 6 0.03 0.04 -0.02 0.12 -0.02 0.00 0.05 -0.03 -0.01 4 6 -0.01 0.02 0.04 -0.02 -0.02 -0.01 0.00 0.00 0.00 5 1 0.03 -0.23 -0.12 0.08 0.31 0.22 0.01 0.20 0.15 6 1 0.03 0.23 -0.12 0.08 -0.31 0.22 0.01 -0.20 0.15 7 6 -0.18 -0.08 0.05 -0.08 0.06 -0.01 0.02 0.02 -0.01 8 1 0.15 -0.36 0.16 -0.09 0.03 0.01 -0.08 0.03 -0.02 9 6 -0.18 0.08 0.05 -0.08 -0.06 -0.01 0.02 -0.02 -0.01 10 1 0.15 0.36 0.16 -0.09 -0.03 0.01 -0.08 -0.03 -0.02 11 1 -0.02 0.05 -0.29 -0.19 -0.04 0.24 0.30 0.00 -0.24 12 1 -0.01 -0.05 -0.29 -0.19 0.04 0.24 0.30 0.00 -0.24 13 6 0.00 0.10 0.01 -0.06 0.04 0.00 -0.04 0.13 0.01 14 1 -0.03 0.11 0.02 0.27 -0.35 -0.10 -0.15 0.26 0.06 15 1 0.07 -0.03 -0.03 -0.04 -0.02 0.03 -0.21 0.34 0.11 16 6 0.00 -0.10 0.01 -0.06 -0.04 0.00 -0.04 -0.13 0.01 17 1 -0.03 -0.10 0.02 0.27 0.35 -0.10 -0.15 -0.26 0.06 18 1 0.07 0.02 -0.03 -0.04 0.02 0.03 -0.21 -0.34 0.11 19 8 0.18 -0.03 -0.09 0.02 0.01 -0.01 -0.02 0.00 0.00 20 8 0.18 0.03 -0.09 0.02 -0.01 -0.01 -0.02 0.00 0.00 21 6 -0.19 0.00 0.12 0.01 0.00 -0.01 0.01 0.00 0.00 22 1 -0.13 0.00 0.13 0.03 0.00 -0.05 0.01 0.00 0.00 23 1 0.13 0.00 0.03 0.06 0.00 -0.02 -0.03 0.00 0.00 37 38 39 A A A Frequencies -- 1194.9099 1214.1157 1216.3956 Red. masses -- 1.8933 1.6054 1.6121 Frc consts -- 1.5927 1.3943 1.4054 IR Inten -- 0.7887 9.8610 0.6469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.04 2 6 0.16 -0.01 -0.01 0.02 -0.03 0.06 0.02 0.03 -0.05 3 6 -0.16 -0.01 0.01 0.02 0.03 0.06 -0.02 0.03 0.05 4 6 0.03 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.04 5 1 0.04 0.00 0.01 0.05 -0.24 -0.18 0.00 -0.06 -0.03 6 1 -0.04 0.00 -0.01 0.04 0.24 -0.18 0.00 -0.06 0.03 7 6 -0.02 0.03 -0.02 -0.09 0.05 -0.04 0.06 -0.10 0.08 8 1 -0.32 -0.17 0.06 0.57 0.08 -0.02 -0.11 0.51 -0.21 9 6 0.02 0.03 0.02 -0.08 -0.05 -0.04 -0.06 -0.10 -0.08 10 1 0.32 -0.17 -0.06 0.57 -0.08 -0.02 0.11 0.50 0.21 11 1 0.50 0.01 -0.18 0.16 0.03 -0.04 0.31 0.02 0.09 12 1 -0.50 0.01 0.18 0.16 -0.03 -0.04 -0.31 0.02 -0.09 13 6 0.08 0.00 -0.03 0.00 0.02 -0.01 0.01 0.01 -0.01 14 1 -0.08 0.11 0.01 0.09 -0.03 -0.01 0.06 -0.06 -0.02 15 1 0.08 -0.02 -0.05 -0.05 0.10 0.01 -0.01 0.03 0.02 16 6 -0.08 0.00 0.03 0.00 -0.02 -0.01 -0.01 0.01 0.01 17 1 0.08 0.11 -0.01 0.09 0.03 -0.01 -0.06 -0.06 0.02 18 1 -0.08 -0.02 0.05 -0.05 -0.10 0.01 0.01 0.03 -0.02 19 8 0.01 -0.03 -0.03 -0.03 0.05 0.04 -0.01 0.03 0.01 20 8 -0.01 -0.03 0.03 -0.03 -0.05 0.04 0.01 0.03 -0.01 21 6 0.00 0.04 0.00 0.06 0.00 -0.05 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 -0.10 0.00 23 1 0.00 0.14 0.00 0.05 0.00 -0.03 0.00 -0.28 0.00 40 41 42 A A A Frequencies -- 1232.2160 1234.2964 1266.0068 Red. masses -- 1.6113 1.8912 1.4281 Frc consts -- 1.4415 1.6976 1.3486 IR Inten -- 3.6716 3.3294 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 0.05 0.02 2 6 0.07 0.00 0.07 -0.01 -0.05 0.06 0.00 -0.01 0.12 3 6 -0.07 0.00 -0.07 -0.01 0.05 0.06 0.00 -0.01 -0.12 4 6 0.01 0.00 0.03 0.00 0.00 -0.01 0.00 0.05 -0.02 5 1 0.02 -0.02 -0.04 0.02 -0.22 -0.17 0.03 -0.34 -0.27 6 1 -0.02 -0.03 0.04 0.02 0.22 -0.17 -0.03 -0.34 0.27 7 6 -0.08 -0.01 -0.05 -0.02 0.16 -0.01 0.00 -0.01 -0.02 8 1 0.51 0.05 -0.03 -0.41 -0.17 0.10 -0.26 0.04 -0.04 9 6 0.08 0.00 0.05 -0.02 -0.16 -0.01 0.00 -0.01 0.02 10 1 -0.50 0.04 0.03 -0.42 0.17 0.11 0.26 0.04 0.04 11 1 0.16 -0.01 0.23 0.21 0.03 0.22 0.00 -0.03 0.39 12 1 -0.17 0.00 -0.23 0.21 -0.03 0.21 -0.01 -0.02 -0.39 13 6 0.03 0.00 0.00 0.02 -0.05 -0.02 -0.02 -0.01 0.03 14 1 -0.12 0.04 0.00 -0.03 0.06 0.01 -0.02 0.08 0.05 15 1 0.04 -0.05 -0.01 -0.15 0.17 0.10 0.07 0.01 -0.12 16 6 -0.03 0.00 0.00 0.02 0.05 -0.02 0.02 -0.01 -0.03 17 1 0.12 0.04 0.00 -0.03 -0.06 0.01 0.01 0.08 -0.05 18 1 -0.04 -0.05 0.01 -0.15 -0.18 0.10 -0.08 0.01 0.13 19 8 -0.04 0.03 0.05 0.02 -0.03 -0.03 0.02 -0.01 -0.02 20 8 0.04 0.03 -0.05 0.02 0.03 -0.03 -0.02 -0.01 0.02 21 6 0.00 -0.03 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 22 1 0.00 -0.31 0.00 0.04 0.00 -0.13 0.00 0.18 0.00 23 1 0.00 -0.36 0.00 0.07 0.00 0.00 0.00 0.20 0.00 43 44 45 A A A Frequencies -- 1269.8390 1284.4798 1290.6381 Red. masses -- 1.6489 1.1252 1.1234 Frc consts -- 1.5666 1.0938 1.1025 IR Inten -- 9.3104 19.2372 3.6561 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.00 0.02 0.02 0.00 0.00 -0.01 2 6 -0.10 0.01 -0.06 -0.02 -0.01 0.00 0.00 0.00 0.02 3 6 -0.10 -0.01 -0.07 0.02 -0.01 0.00 0.00 0.00 0.02 4 6 0.01 0.00 0.02 0.00 0.02 -0.02 0.00 0.00 -0.01 5 1 -0.05 0.09 0.08 0.00 -0.10 -0.07 0.01 -0.03 -0.03 6 1 -0.05 -0.10 0.08 0.00 -0.10 0.07 0.01 0.03 -0.03 7 6 0.02 0.07 0.02 -0.01 -0.01 0.01 -0.02 0.01 0.00 8 1 0.10 -0.14 0.10 0.01 0.01 0.00 -0.06 -0.01 0.01 9 6 0.02 -0.07 0.02 0.01 -0.01 -0.01 -0.02 -0.01 0.00 10 1 0.10 0.14 0.10 -0.01 0.01 0.00 -0.06 0.01 0.01 11 1 0.43 -0.01 0.14 -0.01 -0.01 0.02 0.02 0.00 -0.03 12 1 0.43 0.01 0.14 0.01 -0.01 -0.02 0.02 0.00 -0.03 13 6 0.00 0.09 0.02 0.04 0.03 -0.02 0.01 0.01 -0.01 14 1 0.09 -0.17 -0.06 -0.42 -0.16 -0.14 -0.05 -0.09 -0.05 15 1 0.25 -0.30 -0.13 -0.18 -0.17 0.42 -0.02 -0.07 0.08 16 6 0.00 -0.09 0.02 -0.04 0.03 0.02 0.01 -0.01 -0.01 17 1 0.09 0.17 -0.06 0.42 -0.16 0.14 -0.05 0.09 -0.05 18 1 0.25 0.30 -0.13 0.18 -0.17 -0.42 -0.02 0.07 0.08 19 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 20 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.01 -0.01 21 6 0.01 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 -0.05 22 1 0.02 0.00 -0.04 0.00 0.15 0.00 -0.12 0.00 0.65 23 1 0.02 0.00 0.00 0.00 0.14 0.00 -0.70 0.00 0.10 46 47 48 A A A Frequencies -- 1293.3348 1293.8482 1296.3086 Red. masses -- 1.6068 1.1333 1.6168 Frc consts -- 1.5836 1.1178 1.6008 IR Inten -- 6.3810 22.9168 0.2723 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.08 0.00 0.00 0.01 0.01 -0.03 -0.07 2 6 0.02 0.02 0.04 0.00 -0.01 -0.03 -0.01 0.00 0.07 3 6 -0.02 0.02 -0.04 0.00 0.01 -0.03 0.01 0.00 -0.07 4 6 0.00 -0.05 0.08 0.00 0.00 0.01 -0.01 -0.03 0.07 5 1 -0.01 0.26 0.17 -0.01 0.03 0.03 -0.01 0.15 0.08 6 1 0.01 0.26 -0.17 -0.01 -0.03 0.03 0.01 0.15 -0.08 7 6 -0.06 -0.04 0.02 -0.01 0.01 0.01 0.06 0.02 -0.02 8 1 0.08 0.15 -0.07 0.03 -0.05 0.03 -0.29 -0.04 0.01 9 6 0.06 -0.04 -0.02 -0.01 -0.01 0.01 -0.06 0.02 0.02 10 1 -0.08 0.15 0.07 0.02 0.05 0.03 0.29 -0.04 -0.01 11 1 0.14 0.02 0.00 0.00 0.00 0.08 0.04 -0.01 0.04 12 1 -0.14 0.02 0.00 0.00 0.00 0.08 -0.04 -0.01 -0.04 13 6 -0.03 0.03 0.02 -0.04 -0.04 0.02 -0.04 0.07 0.03 14 1 0.07 -0.14 -0.04 0.34 0.28 0.17 -0.05 -0.28 -0.11 15 1 0.12 -0.18 -0.07 0.13 0.26 -0.39 0.13 -0.34 0.04 16 6 0.03 0.03 -0.02 -0.04 0.04 0.02 0.04 0.07 -0.03 17 1 -0.08 -0.13 0.04 0.33 -0.28 0.17 0.05 -0.28 0.11 18 1 -0.12 -0.18 0.07 0.12 -0.26 -0.39 -0.13 -0.34 -0.05 19 8 0.04 0.02 -0.01 0.01 0.00 0.00 -0.02 -0.02 0.00 20 8 -0.04 0.02 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 21 6 0.00 -0.11 0.00 0.02 0.00 -0.01 0.00 0.09 0.00 22 1 0.00 0.52 -0.01 -0.03 0.00 0.16 0.00 -0.38 0.00 23 1 0.01 0.47 0.00 -0.17 0.00 0.03 0.00 -0.33 0.00 49 50 51 A A A Frequencies -- 1312.0817 1332.5240 1746.0336 Red. masses -- 1.7609 1.7887 8.3663 Frc consts -- 1.7861 1.8713 15.0276 IR Inten -- 19.8274 16.7076 0.0081 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.06 -0.01 0.05 0.10 0.00 0.57 0.05 2 6 -0.03 0.05 0.14 0.02 -0.06 -0.08 0.00 -0.04 0.00 3 6 -0.03 -0.05 0.14 -0.02 -0.06 0.08 0.00 0.04 0.00 4 6 0.01 0.00 -0.06 0.01 0.05 -0.10 0.00 -0.57 0.05 5 1 0.00 -0.11 -0.13 0.02 -0.26 -0.15 0.03 0.15 -0.29 6 1 0.00 0.11 -0.13 -0.02 -0.26 0.15 0.03 -0.15 -0.29 7 6 0.03 -0.04 -0.01 -0.04 0.02 0.00 0.00 0.01 0.00 8 1 -0.27 0.12 -0.08 0.18 -0.08 0.04 0.01 -0.01 0.01 9 6 0.03 0.04 -0.01 0.04 0.02 0.00 0.00 -0.01 0.00 10 1 -0.27 -0.12 -0.08 -0.18 -0.08 -0.04 0.01 0.01 0.01 11 1 0.08 -0.02 -0.31 0.08 -0.03 -0.11 0.02 -0.01 -0.24 12 1 0.08 0.02 -0.31 -0.08 -0.03 0.11 0.02 0.01 -0.24 13 6 -0.03 0.06 -0.01 -0.07 0.07 0.02 0.00 -0.01 0.00 14 1 0.39 -0.16 -0.03 0.27 -0.33 -0.09 -0.01 0.01 0.00 15 1 0.13 -0.04 -0.18 0.18 -0.28 -0.10 0.00 0.01 0.00 16 6 -0.03 -0.06 -0.01 0.07 0.07 -0.02 0.00 0.01 0.00 17 1 0.39 0.16 -0.03 -0.27 -0.33 0.09 -0.01 -0.01 0.00 18 1 0.13 0.04 -0.18 -0.18 -0.28 0.10 0.00 -0.01 0.00 19 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 23 1 0.07 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2660.5554 2666.5996 2688.6477 Red. masses -- 1.0896 1.0812 1.0921 Frc consts -- 4.5443 4.5299 4.6514 IR Inten -- 22.5304 0.1318 66.8115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.03 0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.03 0.06 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 -0.02 0.00 -0.05 0.03 0.00 0.06 14 1 0.00 0.00 0.00 -0.08 -0.19 0.46 0.07 0.19 -0.46 15 1 0.00 0.00 0.00 0.40 0.18 0.24 -0.39 -0.18 -0.23 16 6 0.00 0.00 0.00 0.02 0.00 0.05 0.03 0.00 0.06 17 1 0.00 0.00 0.00 0.08 -0.19 -0.46 0.07 -0.19 -0.46 18 1 0.00 0.00 0.00 -0.40 0.18 -0.24 -0.39 0.18 -0.23 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.05 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.48 0.00 -0.08 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 -0.13 0.00 -0.86 0.00 0.00 0.00 0.00 0.00 0.01 55 56 57 A A A Frequencies -- 2695.7378 2702.4211 2705.3818 Red. masses -- 1.0673 1.0621 1.0489 Frc consts -- 4.5699 4.5698 4.5231 IR Inten -- 17.4246 70.6782 40.2916 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.02 0.04 0.00 -0.02 -0.04 0.00 -0.01 -0.02 8 1 0.02 -0.28 -0.64 -0.02 0.26 0.58 -0.01 0.12 0.26 9 6 0.00 0.03 -0.05 0.00 0.02 -0.04 0.00 0.01 -0.02 10 1 -0.03 -0.28 0.65 -0.02 -0.25 0.57 -0.01 -0.12 0.26 11 1 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.07 0.00 12 1 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 -0.07 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 -0.01 0.01 -0.01 -0.01 0.03 0.00 0.00 0.01 15 1 0.02 0.01 0.01 0.04 0.02 0.02 0.02 0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 -0.01 -0.01 0.01 0.03 0.00 0.00 0.01 18 1 -0.02 0.01 -0.01 0.04 -0.02 0.02 0.02 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.05 0.00 0.02 22 1 0.00 0.00 0.00 -0.35 0.00 -0.08 0.77 0.00 0.18 23 1 0.00 0.00 0.00 0.05 0.00 0.22 -0.10 0.00 -0.43 58 59 60 A A A Frequencies -- 2717.5378 2718.9935 2748.0625 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6448 4.6531 4.6805 IR Inten -- 97.8379 1.2504 27.2839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.01 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.00 -0.02 0.03 0.00 0.04 -0.05 0.00 0.00 0.00 6 1 0.00 -0.02 -0.03 0.00 -0.04 -0.05 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.02 0.04 0.00 -0.04 -0.09 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.02 -0.04 0.00 0.04 -0.09 0.00 0.00 -0.01 11 1 -0.01 0.70 0.03 -0.01 0.69 0.03 0.00 0.04 0.00 12 1 0.01 0.70 -0.03 -0.01 -0.69 0.03 0.00 0.04 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.01 14 1 0.00 -0.01 0.03 0.00 -0.02 0.05 0.05 0.17 -0.46 15 1 -0.02 -0.01 -0.01 -0.03 -0.02 -0.02 0.39 0.17 0.26 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.01 17 1 0.00 -0.01 -0.03 0.00 0.02 0.04 -0.05 0.17 0.47 18 1 0.02 -0.01 0.01 -0.03 0.02 -0.02 -0.39 0.17 -0.27 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2748.7099 2765.9980 2778.6156 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6523 4.8300 4.9338 IR Inten -- 55.9901 93.7727 73.7354 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 0.04 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.04 0.04 0.00 -0.04 -0.05 5 1 0.00 -0.02 0.03 -0.05 -0.42 0.56 -0.05 -0.42 0.56 6 1 0.00 0.02 0.03 0.05 -0.42 -0.56 -0.05 0.42 0.56 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 12 1 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 13 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.05 -0.17 0.46 0.00 0.00 0.00 0.00 0.01 -0.02 15 1 -0.39 -0.17 -0.27 0.00 0.00 0.00 0.02 0.01 0.01 16 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.04 0.17 0.46 0.00 0.00 0.00 0.00 -0.01 -0.02 18 1 -0.39 0.17 -0.27 0.00 0.00 0.00 0.02 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 890.368661543.861881700.11260 X 0.99970 0.00002 -0.02439 Y -0.00002 1.00000 0.00003 Z 0.02439 -0.00003 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09728 0.05610 0.05095 Rotational constants (GHZ): 2.02696 1.16898 1.06154 Zero-point vibrational energy 485014.9 (Joules/Mol) 115.92134 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.88 265.91 322.47 343.55 456.87 (Kelvin) 507.14 540.89 657.90 759.24 847.72 894.38 992.64 1084.56 1132.38 1201.12 1285.65 1312.70 1330.40 1373.52 1389.36 1390.11 1422.26 1438.95 1488.81 1510.29 1527.91 1536.31 1556.15 1563.23 1595.36 1604.56 1605.08 1646.58 1647.81 1663.27 1703.45 1719.21 1746.84 1750.12 1772.88 1775.88 1821.50 1827.01 1848.08 1856.94 1860.82 1861.56 1865.10 1887.79 1917.20 2512.15 3827.94 3836.64 3868.36 3878.56 3888.18 3892.44 3909.93 3912.02 3953.84 3954.78 3979.65 3997.80 Zero-point correction= 0.184732 (Hartree/Particle) Thermal correction to Energy= 0.193003 Thermal correction to Enthalpy= 0.193947 Thermal correction to Gibbs Free Energy= 0.151861 Sum of electronic and zero-point Energies= 0.070675 Sum of electronic and thermal Energies= 0.078945 Sum of electronic and thermal Enthalpies= 0.079890 Sum of electronic and thermal Free Energies= 0.037804 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.111 34.989 88.578 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.334 29.028 18.373 Vibration 1 0.604 1.948 3.427 Vibration 2 0.631 1.861 2.279 Vibration 3 0.649 1.804 1.926 Vibration 4 0.657 1.781 1.812 Vibration 5 0.704 1.640 1.323 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.521 1.055 Vibration 8 0.815 1.345 0.774 Vibration 9 0.883 1.189 0.592 Vibration 10 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.140917D-69 -69.851037 -160.837956 Total V=0 0.131762D+16 15.119791 34.814606 Vib (Bot) 0.349309D-83 -83.456791 -192.166362 Vib (Bot) 1 0.202360D+01 0.306125 0.704879 Vib (Bot) 2 0.108492D+01 0.035396 0.081502 Vib (Bot) 3 0.881017D+00 -0.055015 -0.126678 Vib (Bot) 4 0.821646D+00 -0.085315 -0.196445 Vib (Bot) 5 0.592865D+00 -0.227044 -0.522789 Vib (Bot) 6 0.522590D+00 -0.281839 -0.648959 Vib (Bot) 7 0.482304D+00 -0.316679 -0.729180 Vib (Bot) 8 0.372812D+00 -0.428510 -0.986680 Vib (Bot) 9 0.303718D+00 -0.517530 -1.191657 Vib (Bot) 10 0.256240D+00 -0.591352 -1.361639 Vib (V=0) 0.326616D+02 1.514038 3.486201 Vib (V=0) 1 0.258446D+01 0.412369 0.949516 Vib (V=0) 2 0.169459D+01 0.229064 0.527440 Vib (V=0) 3 0.151301D+01 0.179842 0.414102 Vib (V=0) 4 0.146182D+01 0.164895 0.379684 Vib (V=0) 5 0.127556D+01 0.105700 0.243383 Vib (V=0) 6 0.122326D+01 0.087517 0.201516 Vib (V=0) 7 0.119471D+01 0.077261 0.177901 Vib (V=0) 8 0.112369D+01 0.050646 0.116618 Vib (V=0) 9 0.108502D+01 0.035436 0.081595 Vib (V=0) 10 0.106184D+01 0.026057 0.059999 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547236D+06 5.738174 13.212635 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010175 -0.000003407 0.000012822 2 6 0.000008871 0.000011496 0.000009414 3 6 0.000011020 0.000003578 0.000022528 4 6 -0.000012603 -0.000008750 -0.000004480 5 1 -0.000002398 -0.000003225 0.000008186 6 1 -0.000002876 0.000002060 -0.000006455 7 6 -0.000001244 -0.000007151 -0.000013358 8 1 0.000003363 0.000002180 0.000004375 9 6 0.000020905 0.000009632 0.000006992 10 1 0.000004650 -0.000008808 -0.000003520 11 1 -0.000001998 0.000002250 0.000003605 12 1 -0.000000195 -0.000000480 0.000003560 13 6 -0.000011765 -0.000008872 0.000000528 14 1 0.000001293 -0.000001057 -0.000003473 15 1 0.000003220 0.000001391 0.000002349 16 6 -0.000002908 0.000002106 -0.000008882 17 1 -0.000002225 -0.000001309 0.000001665 18 1 -0.000003119 -0.000000346 -0.000002526 19 8 0.000014117 0.000024116 -0.000015540 20 8 -0.000009434 0.000002317 -0.000009685 21 6 -0.000010446 -0.000021710 -0.000009461 22 1 0.000001009 -0.000004941 -0.000002363 23 1 0.000002937 0.000008931 0.000003720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024116 RMS 0.000008501 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022224 RMS 0.000004934 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00222 0.00424 0.00586 0.01009 0.01393 Eigenvalues --- 0.01802 0.02047 0.02282 0.02393 0.03021 Eigenvalues --- 0.03059 0.03171 0.03240 0.03744 0.03915 Eigenvalues --- 0.03939 0.04088 0.04771 0.04967 0.05627 Eigenvalues --- 0.05808 0.06162 0.06204 0.06533 0.07038 Eigenvalues --- 0.07176 0.07189 0.07643 0.07918 0.08493 Eigenvalues --- 0.09001 0.09542 0.09741 0.09754 0.10039 Eigenvalues --- 0.14219 0.16118 0.18075 0.22179 0.23159 Eigenvalues --- 0.23588 0.24648 0.25110 0.25214 0.25389 Eigenvalues --- 0.25393 0.25539 0.25611 0.25892 0.26697 Eigenvalues --- 0.27423 0.28018 0.29404 0.30039 0.30076 Eigenvalues --- 0.30578 0.31562 0.33296 0.33946 0.34236 Eigenvalues --- 0.42126 0.46278 0.64208 Angle between quadratic step and forces= 71.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030149 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86172 0.00001 0.00000 0.00003 0.00003 2.86175 R2 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R3 2.03746 0.00000 0.00000 0.00001 0.00001 2.03747 R4 2.93526 0.00002 0.00000 0.00004 0.00004 2.93529 R5 2.09218 0.00000 0.00000 0.00000 0.00000 2.09219 R6 2.93755 -0.00001 0.00000 -0.00003 -0.00003 2.93752 R7 2.86170 0.00002 0.00000 0.00006 0.00006 2.86175 R8 2.93526 0.00002 0.00000 0.00004 0.00004 2.93529 R9 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R10 2.93755 -0.00001 0.00000 -0.00003 -0.00003 2.93752 R11 2.03746 0.00000 0.00000 0.00001 0.00001 2.03747 R12 2.09013 0.00000 0.00000 0.00002 0.00002 2.09015 R13 2.94552 0.00000 0.00000 0.00002 0.00002 2.94554 R14 2.72896 0.00001 0.00000 -0.00003 -0.00003 2.72893 R15 2.09019 0.00000 0.00000 -0.00003 -0.00003 2.09015 R16 2.72884 0.00002 0.00000 0.00008 0.00008 2.72893 R17 2.08386 0.00000 0.00000 0.00002 0.00002 2.08388 R18 2.08712 0.00000 0.00000 -0.00001 -0.00001 2.08711 R19 2.92258 -0.00001 0.00000 -0.00002 -0.00002 2.92255 R20 2.08389 0.00000 0.00000 -0.00001 -0.00001 2.08388 R21 2.08710 0.00000 0.00000 0.00001 0.00001 2.08711 R22 2.72115 0.00000 0.00000 -0.00003 -0.00003 2.72112 R23 2.72105 0.00001 0.00000 0.00007 0.00007 2.72112 R24 2.07527 0.00000 0.00000 -0.00001 -0.00001 2.07526 R25 2.07688 0.00000 0.00000 -0.00002 -0.00002 2.07685 A1 2.00110 0.00000 0.00000 -0.00002 -0.00002 2.00108 A2 2.07705 0.00000 0.00000 0.00000 0.00000 2.07706 A3 2.20503 0.00000 0.00000 0.00002 0.00002 2.20505 A4 1.90119 0.00001 0.00000 0.00018 0.00018 1.90137 A5 1.95862 0.00000 0.00000 -0.00002 -0.00002 1.95860 A6 1.87244 -0.00001 0.00000 -0.00014 -0.00014 1.87230 A7 1.92725 0.00000 0.00000 -0.00001 -0.00001 1.92724 A8 1.85039 0.00000 0.00000 0.00001 0.00001 1.85041 A9 1.94970 0.00000 0.00000 -0.00001 -0.00001 1.94969 A10 1.90143 0.00000 0.00000 -0.00005 -0.00005 1.90137 A11 1.95863 0.00000 0.00000 -0.00003 -0.00003 1.95860 A12 1.87225 0.00000 0.00000 0.00005 0.00005 1.87230 A13 1.92721 0.00000 0.00000 0.00003 0.00003 1.92724 A14 1.85037 0.00000 0.00000 0.00004 0.00004 1.85041 A15 1.94972 0.00000 0.00000 -0.00003 -0.00003 1.94969 A16 2.00110 0.00000 0.00000 -0.00002 -0.00002 2.00108 A17 2.20502 0.00000 0.00000 0.00003 0.00003 2.20505 A18 2.07707 0.00000 0.00000 -0.00001 -0.00001 2.07706 A19 1.95565 0.00000 0.00000 -0.00010 -0.00010 1.95555 A20 1.91423 0.00000 0.00000 -0.00001 -0.00001 1.91422 A21 1.94890 0.00001 0.00000 0.00026 0.00026 1.94916 A22 1.99416 0.00000 0.00000 -0.00003 -0.00003 1.99413 A23 1.81340 0.00000 0.00000 -0.00004 -0.00004 1.81336 A24 1.83190 0.00000 0.00000 -0.00007 -0.00007 1.83183 A25 1.91425 0.00000 0.00000 -0.00003 -0.00003 1.91422 A26 1.95543 0.00000 0.00000 0.00012 0.00012 1.95555 A27 1.94921 0.00000 0.00000 -0.00005 -0.00005 1.94916 A28 1.99420 0.00000 0.00000 -0.00008 -0.00008 1.99413 A29 1.83184 0.00000 0.00000 -0.00001 -0.00001 1.83183 A30 1.81333 0.00000 0.00000 0.00003 0.00003 1.81336 A31 1.92610 0.00000 0.00000 -0.00006 -0.00006 1.92603 A32 1.90648 0.00000 0.00000 0.00007 0.00007 1.90655 A33 1.91809 0.00000 0.00000 0.00002 0.00002 1.91811 A34 1.85323 0.00000 0.00000 -0.00001 -0.00001 1.85323 A35 1.93437 0.00000 0.00000 -0.00004 -0.00004 1.93433 A36 1.92452 0.00000 0.00000 0.00003 0.00003 1.92455 A37 1.91813 0.00000 0.00000 -0.00002 -0.00002 1.91811 A38 1.92598 0.00000 0.00000 0.00006 0.00006 1.92603 A39 1.90660 0.00000 0.00000 -0.00005 -0.00005 1.90655 A40 1.93430 0.00000 0.00000 0.00003 0.00003 1.93433 A41 1.92456 0.00000 0.00000 -0.00002 -0.00002 1.92455 A42 1.85323 0.00000 0.00000 0.00000 0.00000 1.85323 A43 1.90019 0.00001 0.00000 -0.00004 -0.00004 1.90015 A44 1.90018 0.00000 0.00000 -0.00003 -0.00003 1.90015 A45 1.85491 -0.00001 0.00000 -0.00012 -0.00012 1.85478 A46 1.87271 0.00000 0.00000 -0.00005 -0.00005 1.87265 A47 1.91523 0.00001 0.00000 0.00014 0.00014 1.91536 A48 1.87258 0.00001 0.00000 0.00008 0.00008 1.87265 A49 1.91547 0.00000 0.00000 -0.00010 -0.00010 1.91536 A50 2.02500 0.00000 0.00000 0.00005 0.00005 2.02505 D1 -0.98959 0.00000 0.00000 0.00020 0.00020 -0.98939 D2 -3.12918 0.00000 0.00000 0.00010 0.00010 -3.12907 D3 1.00613 0.00001 0.00000 0.00023 0.00023 1.00636 D4 2.15173 0.00000 0.00000 0.00035 0.00035 2.15208 D5 0.01214 0.00000 0.00000 0.00026 0.00026 0.01240 D6 -2.13573 0.00001 0.00000 0.00039 0.00039 -2.13535 D7 0.00016 -0.00001 0.00000 -0.00016 -0.00016 0.00000 D8 -3.14150 0.00000 0.00000 -0.00022 -0.00022 3.14146 D9 -3.14114 -0.00001 0.00000 -0.00033 -0.00033 -3.14146 D10 0.00039 0.00000 0.00000 -0.00039 -0.00039 0.00000 D11 -3.11053 0.00000 0.00000 -0.00044 -0.00044 -3.11097 D12 0.93873 0.00000 0.00000 -0.00032 -0.00032 0.93841 D13 -1.08437 0.00000 0.00000 -0.00038 -0.00038 -1.08476 D14 -0.95218 0.00000 0.00000 -0.00035 -0.00035 -0.95253 D15 3.09707 0.00000 0.00000 -0.00023 -0.00023 3.09684 D16 1.07397 0.00000 0.00000 -0.00030 -0.00030 1.07368 D17 1.16263 0.00000 0.00000 -0.00037 -0.00037 1.16226 D18 -1.07130 0.00000 0.00000 -0.00025 -0.00025 -1.07155 D19 -3.09440 0.00000 0.00000 -0.00031 -0.00031 -3.09471 D20 -0.95523 -0.00001 0.00000 -0.00033 -0.00033 -0.95556 D21 -3.09359 -0.00001 0.00000 -0.00040 -0.00040 -3.09399 D22 1.15842 -0.00001 0.00000 -0.00040 -0.00040 1.15802 D23 1.07430 0.00000 0.00000 -0.00018 -0.00018 1.07412 D24 -1.06405 0.00000 0.00000 -0.00025 -0.00025 -1.06430 D25 -3.09523 0.00000 0.00000 -0.00025 -0.00025 -3.09548 D26 -3.10860 0.00000 0.00000 -0.00020 -0.00020 -3.10880 D27 1.03622 0.00000 0.00000 -0.00026 -0.00026 1.03596 D28 -0.99495 0.00000 0.00000 -0.00026 -0.00026 -0.99521 D29 0.98921 0.00000 0.00000 0.00018 0.00018 0.98939 D30 -2.15231 0.00000 0.00000 0.00023 0.00023 -2.15208 D31 3.12891 0.00000 0.00000 0.00016 0.00016 3.12907 D32 -0.01261 0.00000 0.00000 0.00021 0.00021 -0.01240 D33 -1.00650 0.00000 0.00000 0.00014 0.00014 -1.00636 D34 2.13516 0.00000 0.00000 0.00019 0.00019 2.13535 D35 -0.93811 0.00000 0.00000 -0.00030 -0.00030 -0.93841 D36 3.11124 0.00000 0.00000 -0.00027 -0.00027 3.11097 D37 1.08512 0.00000 0.00000 -0.00036 -0.00036 1.08476 D38 -3.09659 0.00000 0.00000 -0.00025 -0.00025 -3.09684 D39 0.95276 0.00000 0.00000 -0.00022 -0.00022 0.95253 D40 -1.07337 0.00000 0.00000 -0.00031 -0.00031 -1.07368 D41 1.07179 0.00000 0.00000 -0.00025 -0.00025 1.07155 D42 -1.16204 0.00000 0.00000 -0.00022 -0.00022 -1.16226 D43 3.09502 0.00000 0.00000 -0.00031 -0.00031 3.09471 D44 3.09429 0.00000 0.00000 -0.00030 -0.00030 3.09398 D45 -1.15771 0.00000 0.00000 -0.00031 -0.00031 -1.15803 D46 0.95579 0.00000 0.00000 -0.00022 -0.00022 0.95556 D47 1.06459 0.00000 0.00000 -0.00028 -0.00028 1.06430 D48 3.09577 0.00000 0.00000 -0.00029 -0.00029 3.09548 D49 -1.07392 0.00000 0.00000 -0.00020 -0.00020 -1.07412 D50 -1.03564 0.00000 0.00000 -0.00032 -0.00032 -1.03596 D51 0.99554 0.00000 0.00000 -0.00033 -0.00033 0.99521 D52 3.10905 0.00000 0.00000 -0.00024 -0.00024 3.10880 D53 -0.00038 0.00000 0.00000 0.00038 0.00038 0.00000 D54 2.21174 0.00000 0.00000 0.00047 0.00047 2.21221 D55 -2.09669 0.00000 0.00000 0.00046 0.00046 -2.09623 D56 -2.21276 0.00000 0.00000 0.00055 0.00055 -2.21221 D57 -0.00063 0.00000 0.00000 0.00063 0.00063 0.00000 D58 1.97412 0.00000 0.00000 0.00062 0.00062 1.97474 D59 2.09558 0.00001 0.00000 0.00065 0.00065 2.09623 D60 -1.97547 0.00001 0.00000 0.00073 0.00073 -1.97474 D61 -0.00072 0.00000 0.00000 0.00072 0.00072 0.00000 D62 1.81397 -0.00001 0.00000 -0.00085 -0.00085 1.81311 D63 -2.35806 0.00000 0.00000 -0.00086 -0.00086 -2.35891 D64 -0.25881 -0.00001 0.00000 -0.00094 -0.00094 -0.25975 D65 -1.81291 0.00000 0.00000 -0.00021 -0.00021 -1.81311 D66 0.26002 0.00000 0.00000 -0.00027 -0.00027 0.25975 D67 2.35926 -0.00001 0.00000 -0.00035 -0.00035 2.35891 D68 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 D69 2.13310 0.00000 0.00000 0.00041 0.00041 2.13351 D70 -2.10316 0.00000 0.00000 0.00042 0.00042 -2.10274 D71 -2.13393 0.00000 0.00000 0.00043 0.00043 -2.13351 D72 -0.00051 0.00000 0.00000 0.00051 0.00051 0.00000 D73 2.04642 0.00000 0.00000 0.00051 0.00051 2.04694 D74 2.10230 0.00000 0.00000 0.00045 0.00045 2.10274 D75 -2.04746 0.00000 0.00000 0.00052 0.00052 -2.04694 D76 -0.00053 0.00000 0.00000 0.00053 0.00053 0.00000 D77 0.42563 0.00000 0.00000 0.00079 0.00079 0.42642 D78 2.42463 0.00001 0.00000 0.00080 0.00080 2.42543 D79 -1.64435 0.00001 0.00000 0.00091 0.00091 -1.64345 D80 -0.42614 0.00000 0.00000 -0.00028 -0.00028 -0.42642 D81 -2.42523 0.00000 0.00000 -0.00020 -0.00020 -2.42543 D82 1.64368 0.00000 0.00000 -0.00024 -0.00024 1.64345 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001498 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-3.731040D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3414 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5533 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1071 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5545 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5143 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1071 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5545 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0782 -DE/DX = 0.0 ! ! R12 R(7,8) 1.106 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5587 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4441 -DE/DX = 0.0 ! ! R15 R(9,10) 1.1061 -DE/DX = 0.0 ! ! R16 R(9,20) 1.444 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1027 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1045 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5466 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1027 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1044 -DE/DX = 0.0 ! ! R22 R(19,21) 1.44 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4399 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R25 R(21,23) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.6546 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.0065 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.339 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.9302 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.2208 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.2831 -DE/DX = 0.0 ! ! A7 A(7,2,12) 110.4235 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0198 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.7096 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.9437 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.2212 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.2718 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.421 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0186 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.7108 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.6546 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.3381 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0073 -DE/DX = 0.0 ! ! A19 A(2,7,8) 112.0505 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.6774 -DE/DX = 0.0 ! ! A21 A(2,7,19) 111.6638 -DE/DX = 0.0 ! ! A22 A(8,7,9) 114.2568 -DE/DX = 0.0 ! ! A23 A(8,7,19) 103.9004 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.96 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.6786 -DE/DX = 0.0 ! ! A26 A(3,9,10) 112.0379 -DE/DX = 0.0 ! ! A27 A(3,9,20) 111.6813 -DE/DX = 0.0 ! ! A28 A(7,9,10) 114.2595 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9568 -DE/DX = 0.0 ! ! A30 A(10,9,20) 103.8964 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.3573 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2335 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.8987 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.1825 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8312 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.267 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.901 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.3504 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2401 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.827 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.2694 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.1822 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.873 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.8724 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.2783 -DE/DX = 0.0 ! ! A46 A(19,21,22) 107.2981 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.7343 -DE/DX = 0.0 ! ! A48 A(20,21,22) 107.2907 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.7481 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.0238 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -56.6995 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.2887 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.647 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 123.2849 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.6957 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.3686 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0092 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 180.0052 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9738 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0221 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -178.2204 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 53.785 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.1301 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -54.5561 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.4493 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 61.5342 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 66.6137 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -61.381 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -177.296 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7308 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -177.2496 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.3726 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.553 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -60.9658 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -177.3436 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.1099 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.3713 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.0064 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 56.6778 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -123.3185 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.2735 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.7227 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.6682 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.3355 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -53.7495 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 178.2611 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.1726 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.4217 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 54.5888 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -61.4996 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 61.4092 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -66.5802 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 177.3314 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 177.2897 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.3322 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7626 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 60.9963 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 177.3744 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.5308 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.3377 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.0404 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.1352 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.022 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 126.7235 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -120.1316 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -126.7815 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.036 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 113.109 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 120.0681 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -113.1864 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0414 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 103.9326 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -135.1068 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -14.8288 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -103.8719 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 14.8981 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 135.1759 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0191 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 122.2174 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.5022 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -122.2655 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.029 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 117.2514 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.4527 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -117.3108 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0304 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 24.3868 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 138.9212 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -94.2146 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -24.416 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -138.9556 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 10:10:09 2017.