Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9672. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exoproduct_pm62.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 2.02401 0.03283 1.62134 C 3.03026 1.03615 1.0644 C 0.65414 1.73301 0.41224 C 0.61075 0.4477 1.23413 H 2.25245 -0.98716 1.21955 H 2.12237 -0.01508 2.7358 H 0.11929 -0.36146 0.63604 H -0.01015 0.61198 2.15146 C 2.90122 1.08005 -0.45573 H 3.64565 1.80525 -0.87276 C 1.48781 1.49377 -0.84361 H 1.51266 2.42899 -1.45901 H -0.38609 2.03811 0.12676 H 4.07049 0.73106 1.34992 C 1.30823 2.8339 1.24265 H 1.33203 3.784 0.6504 C 2.7212 2.41916 1.63108 H 3.46437 3.15854 1.23737 O 2.85558 2.39206 3.05449 O 0.5242 3.0775 2.41349 C 1.37395 3.08667 3.56359 H 1.53242 4.0908 3.89754 H 0.94121 2.50028 4.34703 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(1,6) 1.1198 estimate D2E/DX2 ! ! R5 R(2,9) 1.5262 estimate D2E/DX2 ! ! R6 R(2,14) 1.121 estimate D2E/DX2 ! ! R7 R(2,17) 1.5262 estimate D2E/DX2 ! ! R8 R(3,4) 1.5262 estimate D2E/DX2 ! ! R9 R(3,11) 1.5262 estimate D2E/DX2 ! ! R10 R(3,13) 1.121 estimate D2E/DX2 ! ! R11 R(3,15) 1.5262 estimate D2E/DX2 ! ! R12 R(4,7) 1.1198 estimate D2E/DX2 ! ! R13 R(4,8) 1.1198 estimate D2E/DX2 ! ! R14 R(9,10) 1.1198 estimate D2E/DX2 ! ! R15 R(9,11) 1.5229 estimate D2E/DX2 ! ! R16 R(11,12) 1.1198 estimate D2E/DX2 ! ! R17 R(15,16) 1.1198 estimate D2E/DX2 ! ! R18 R(15,17) 1.523 estimate D2E/DX2 ! ! R19 R(15,20) 1.43 estimate D2E/DX2 ! ! R20 R(17,18) 1.1198 estimate D2E/DX2 ! ! R21 R(17,19) 1.43 estimate D2E/DX2 ! ! R22 R(19,21) 1.7137 estimate D2E/DX2 ! ! R23 R(20,21) 1.43 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(2,1,6) 109.474 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.2558 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.2554 estimate D2E/DX2 ! ! A6 A(5,1,6) 107.4693 estimate D2E/DX2 ! ! A7 A(1,2,9) 109.0637 estimate D2E/DX2 ! ! A8 A(1,2,14) 109.8732 estimate D2E/DX2 ! ! A9 A(1,2,17) 109.0686 estimate D2E/DX2 ! ! A10 A(9,2,14) 109.8745 estimate D2E/DX2 ! ! A11 A(9,2,17) 109.0639 estimate D2E/DX2 ! ! A12 A(14,2,17) 109.8744 estimate D2E/DX2 ! ! A13 A(4,3,11) 109.0642 estimate D2E/DX2 ! ! A14 A(4,3,13) 109.8742 estimate D2E/DX2 ! ! A15 A(4,3,15) 109.0651 estimate D2E/DX2 ! ! A16 A(11,3,13) 109.8752 estimate D2E/DX2 ! ! A17 A(11,3,15) 109.0672 estimate D2E/DX2 ! ! A18 A(13,3,15) 109.8724 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A20 A(1,4,7) 110.2561 estimate D2E/DX2 ! ! A21 A(1,4,8) 110.2558 estimate D2E/DX2 ! ! A22 A(3,4,7) 109.4746 estimate D2E/DX2 ! ! A23 A(3,4,8) 109.4724 estimate D2E/DX2 ! ! A24 A(7,4,8) 107.4686 estimate D2E/DX2 ! ! A25 A(2,9,10) 109.4716 estimate D2E/DX2 ! ! A26 A(2,9,11) 109.8738 estimate D2E/DX2 ! ! A27 A(10,9,11) 110.2543 estimate D2E/DX2 ! ! A28 A(3,11,9) 109.8742 estimate D2E/DX2 ! ! A29 A(3,11,12) 109.4759 estimate D2E/DX2 ! ! A30 A(9,11,12) 110.2576 estimate D2E/DX2 ! ! A31 A(3,15,16) 109.4719 estimate D2E/DX2 ! ! A32 A(3,15,17) 109.8738 estimate D2E/DX2 ! ! A33 A(3,15,20) 109.4747 estimate D2E/DX2 ! ! A34 A(16,15,17) 110.2564 estimate D2E/DX2 ! ! A35 A(16,15,20) 107.4666 estimate D2E/DX2 ! ! A36 A(17,15,20) 110.2576 estimate D2E/DX2 ! ! A37 A(2,17,15) 109.8743 estimate D2E/DX2 ! ! A38 A(2,17,18) 109.4741 estimate D2E/DX2 ! ! A39 A(2,17,19) 109.4742 estimate D2E/DX2 ! ! A40 A(15,17,18) 110.2578 estimate D2E/DX2 ! ! A41 A(15,17,19) 110.2562 estimate D2E/DX2 ! ! A42 A(18,17,19) 107.4643 estimate D2E/DX2 ! ! A43 A(17,19,21) 101.9338 estimate D2E/DX2 ! ! A44 A(15,20,21) 109.5 estimate D2E/DX2 ! ! A45 A(19,21,20) 105.7964 estimate D2E/DX2 ! ! A46 A(19,21,22) 110.1841 estimate D2E/DX2 ! ! A47 A(19,21,23) 110.1841 estimate D2E/DX2 ! ! A48 A(20,21,22) 110.1841 estimate D2E/DX2 ! ! A49 A(20,21,23) 110.1841 estimate D2E/DX2 ! ! A50 A(22,21,23) 110.2229 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -59.542 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 59.4764 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 61.6752 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -58.8141 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -179.3064 estimate D2E/DX2 ! ! D7 D(6,1,2,9) 179.2401 estimate D2E/DX2 ! ! D8 D(6,1,2,14) 58.7508 estimate D2E/DX2 ! ! D9 D(6,1,2,17) -61.7415 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 120.8008 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -120.693 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -120.6933 estimate D2E/DX2 ! ! D14 D(5,1,4,7) 0.0551 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 118.5613 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 120.8001 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -118.4515 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 0.0547 estimate D2E/DX2 ! ! D19 D(1,2,9,10) -179.3055 estimate D2E/DX2 ! ! D20 D(1,2,9,11) 59.4798 estimate D2E/DX2 ! ! D21 D(14,2,9,10) -58.817 estimate D2E/DX2 ! ! D22 D(14,2,9,11) 179.9683 estimate D2E/DX2 ! ! D23 D(17,2,9,10) 61.6732 estimate D2E/DX2 ! ! D24 D(17,2,9,11) -59.5415 estimate D2E/DX2 ! ! D25 D(1,2,17,15) -59.5342 estimate D2E/DX2 ! ! D26 D(1,2,17,18) 179.245 estimate D2E/DX2 ! ! D27 D(1,2,17,19) 61.6849 estimate D2E/DX2 ! ! D28 D(9,2,17,15) 59.4841 estimate D2E/DX2 ! ! D29 D(9,2,17,18) -61.7367 estimate D2E/DX2 ! ! D30 D(9,2,17,19) -179.2968 estimate D2E/DX2 ! ! D31 D(14,2,17,15) 179.9743 estimate D2E/DX2 ! ! D32 D(14,2,17,18) 58.7535 estimate D2E/DX2 ! ! D33 D(14,2,17,19) -58.8066 estimate D2E/DX2 ! ! D34 D(11,3,4,1) 59.4794 estimate D2E/DX2 ! ! D35 D(11,3,4,7) -61.7392 estimate D2E/DX2 ! ! D36 D(11,3,4,8) -179.3038 estimate D2E/DX2 ! ! D37 D(13,3,4,1) 179.9705 estimate D2E/DX2 ! ! D38 D(13,3,4,7) 58.7519 estimate D2E/DX2 ! ! D39 D(13,3,4,8) -58.8127 estimate D2E/DX2 ! ! D40 D(15,3,4,1) -59.5413 estimate D2E/DX2 ! ! D41 D(15,3,4,7) 179.24 estimate D2E/DX2 ! ! D42 D(15,3,4,8) 61.6755 estimate D2E/DX2 ! ! D43 D(4,3,11,9) -59.5417 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 179.2366 estimate D2E/DX2 ! ! D45 D(13,3,11,9) 179.9679 estimate D2E/DX2 ! ! D46 D(13,3,11,12) 58.7461 estimate D2E/DX2 ! ! D47 D(15,3,11,9) 59.4778 estimate D2E/DX2 ! ! D48 D(15,3,11,12) -61.744 estimate D2E/DX2 ! ! D49 D(4,3,15,16) -179.299 estimate D2E/DX2 ! ! D50 D(4,3,15,17) 59.4837 estimate D2E/DX2 ! ! D51 D(4,3,15,20) -61.737 estimate D2E/DX2 ! ! D52 D(11,3,15,16) 61.6822 estimate D2E/DX2 ! ! D53 D(11,3,15,17) -59.5352 estimate D2E/DX2 ! ! D54 D(11,3,15,20) 179.2441 estimate D2E/DX2 ! ! D55 D(13,3,15,16) -58.8097 estimate D2E/DX2 ! ! D56 D(13,3,15,17) 179.973 estimate D2E/DX2 ! ! D57 D(13,3,15,20) 58.7523 estimate D2E/DX2 ! ! D58 D(2,9,11,3) 0.0517 estimate D2E/DX2 ! ! D59 D(2,9,11,12) 120.8031 estimate D2E/DX2 ! ! D60 D(10,9,11,3) -120.6921 estimate D2E/DX2 ! ! D61 D(10,9,11,12) 0.0593 estimate D2E/DX2 ! ! D62 D(3,15,17,2) 0.0447 estimate D2E/DX2 ! ! D63 D(3,15,17,18) 120.7941 estimate D2E/DX2 ! ! D64 D(3,15,17,19) -120.7038 estimate D2E/DX2 ! ! D65 D(16,15,17,2) -120.7007 estimate D2E/DX2 ! ! D66 D(16,15,17,18) 0.0487 estimate D2E/DX2 ! ! D67 D(16,15,17,19) 118.5509 estimate D2E/DX2 ! ! D68 D(20,15,17,2) 120.7943 estimate D2E/DX2 ! ! D69 D(20,15,17,18) -118.4563 estimate D2E/DX2 ! ! D70 D(20,15,17,19) 0.0458 estimate D2E/DX2 ! ! D71 D(3,15,20,21) 131.2182 estimate D2E/DX2 ! ! D72 D(16,15,20,21) -109.97 estimate D2E/DX2 ! ! D73 D(17,15,20,21) 10.2299 estimate D2E/DX2 ! ! D74 D(2,17,19,21) -129.2586 estimate D2E/DX2 ! ! D75 D(15,17,19,21) -8.2708 estimate D2E/DX2 ! ! D76 D(18,17,19,21) 111.9285 estimate D2E/DX2 ! ! D77 D(17,19,21,20) 14.2241 estimate D2E/DX2 ! ! D78 D(17,19,21,22) -104.8566 estimate D2E/DX2 ! ! D79 D(17,19,21,23) 133.3049 estimate D2E/DX2 ! ! D80 D(15,20,21,19) -14.7479 estimate D2E/DX2 ! ! D81 D(15,20,21,22) 104.3329 estimate D2E/DX2 ! ! D82 D(15,20,21,23) -133.8286 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 2.024009 0.032827 1.621344 2 6 0 3.030263 1.036150 1.064405 3 6 0 0.654142 1.733007 0.412243 4 6 0 0.610747 0.447704 1.234125 5 1 0 2.252453 -0.987161 1.219552 6 1 0 2.122370 -0.015083 2.735804 7 1 0 0.119288 -0.361463 0.636037 8 1 0 -0.010151 0.611983 2.151457 9 6 0 2.901224 1.080049 -0.455732 10 1 0 3.645648 1.805254 -0.872759 11 6 0 1.487805 1.493767 -0.843606 12 1 0 1.512661 2.428992 -1.459008 13 1 0 -0.386094 2.038108 0.126756 14 1 0 4.070486 0.731062 1.349923 15 6 0 1.308228 2.833903 1.242648 16 1 0 1.332032 3.784001 0.650400 17 6 0 2.721199 2.419158 1.631077 18 1 0 3.464373 3.158543 1.237365 19 8 0 2.855575 2.392063 3.054491 20 8 0 0.524202 3.077502 2.413486 21 6 0 1.373947 3.086672 3.563594 22 1 0 1.532416 4.090796 3.897543 23 1 0 0.941207 2.500276 4.347033 --------------------------------------------------------------------- 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 1.119818 2.173232 3.257369 2.180417 1.805790 7 H 2.180425 3.257391 2.173237 1.119818 2.298344 8 H 2.180424 3.256642 2.173211 1.119821 2.923198 9 C 2.486046 1.526235 2.495819 2.915779 2.738766 10 H 3.462913 2.173206 3.256617 3.936056 3.757172 11 C 2.915105 2.495815 1.526232 2.486051 3.316069 12 H 3.935944 3.257413 2.173253 3.462936 4.403644 13 H 3.473261 3.681658 1.121018 2.179300 4.160336 14 H 2.179283 1.121010 3.681650 3.473255 2.504901 15 C 2.915781 2.495815 1.526228 2.486061 3.936067 16 H 3.936098 3.256696 2.173207 3.462928 4.892351 17 C 2.486110 1.526220 2.495813 2.915169 3.462959 18 H 3.462974 2.173228 3.257357 3.935968 4.319251 19 O 2.882951 2.414428 3.501734 3.483320 3.892289 20 O 3.485249 3.502497 2.414441 2.883439 4.575350 21 C 3.677076 3.632351 3.504503 3.601812 4.781467 22 H 4.678660 4.427311 4.298587 4.606017 5.785823 23 H 3.832773 4.157339 4.019164 3.743321 4.864435 6 7 8 9 10 6 H 0.000000 7 H 2.922557 0.000000 8 H 2.298330 1.805782 0.000000 9 C 3.462922 3.317994 3.936067 0.000000 10 H 4.319228 4.405263 4.892305 1.119822 0.000000 11 C 3.935921 2.739354 3.462920 1.522945 2.180404 12 H 4.893026 3.757306 4.319252 2.180440 2.298341 13 H 4.161144 2.504540 2.504911 3.473274 4.160313 14 H 2.504507 4.161155 4.160317 2.179301 2.504934 15 C 3.317991 3.462935 2.738792 2.915156 3.316112 16 H 4.405291 4.319239 3.757170 3.316209 3.404155 17 C 2.739443 3.935975 3.316165 2.486039 2.738737 18 H 3.757419 4.893019 4.403731 2.739316 2.513340 19 O 2.536435 4.573630 3.492355 3.747683 4.048686 20 O 3.496014 3.892269 2.536331 4.227584 4.707595 21 C 3.296401 4.694081 3.167640 4.744902 5.146250 22 H 4.307659 5.697101 4.186941 5.467105 5.696073 23 H 3.212202 4.757793 3.048161 5.378221 5.919738 11 12 13 14 15 11 C 0.000000 12 H 1.119814 0.000000 13 H 2.179314 2.504538 0.000000 14 H 3.473259 4.161194 4.802668 0.000000 15 C 2.486094 2.739469 2.179273 3.473258 0.000000 16 H 2.738884 2.513619 2.504856 4.160397 1.119826 17 C 2.915761 3.318025 3.473248 2.179287 1.522950 18 H 3.317942 3.407617 4.161120 2.504538 2.180454 19 O 4.227634 4.709189 4.382390 2.672169 2.423279 20 O 3.747719 4.048930 2.671725 4.383273 1.430000 21 C 4.687614 5.067378 4.001136 4.209580 2.335595 22 H 5.406019 5.608443 4.702451 4.921381 2.945931 23 H 5.315502 5.834532 4.448153 4.680297 3.143759 16 17 18 19 20 16 H 0.000000 17 C 2.180437 0.000000 18 H 2.298391 1.119825 0.000000 19 O 3.168332 1.430000 2.063995 0.000000 20 O 2.064026 2.423299 3.167718 2.513169 0.000000 21 C 2.995785 2.448527 3.128320 1.713736 1.430000 22 H 3.267754 3.056869 3.417324 2.312397 2.060506 23 H 3.932657 3.248287 4.058290 2.312397 2.060506 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.755370 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 0.818314 0.731320 1.438020 2 6 0 0.864377 1.263053 0.008151 3 6 0 0.755047 -1.295123 -0.017521 4 6 0 0.752510 -0.790129 1.422741 5 1 0 1.728158 1.074468 1.993388 6 1 0 -0.075702 1.152769 1.964430 7 1 0 1.628315 -1.221598 1.971186 8 1 0 -0.175506 -1.143268 1.940503 9 6 0 2.095936 0.698123 -0.694351 10 1 0 2.143342 1.094182 -1.740721 11 6 0 2.031282 -0.823379 -0.708945 12 1 0 2.046856 -1.202028 -1.762684 13 1 0 0.707152 -2.415061 -0.028771 14 1 0 0.912237 2.382984 0.019410 15 6 0 -0.452176 -0.716826 -0.750702 16 1 0 -0.464054 -1.093419 -1.805239 17 6 0 -0.387489 0.804667 -0.734859 18 1 0 -0.367322 1.202811 -1.781320 19 8 0 -1.546603 1.342834 -0.093196 20 8 0 -1.653848 -1.167899 -0.120292 21 6 0 -2.519557 -0.053237 0.109874 22 1 0 -3.318514 -0.053150 -0.601861 23 1 0 -2.910818 -0.088987 1.105131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9543511 1.1598213 1.0414797 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.546390022472 1.381993761304 2.717464408915 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 1.633435196343 2.386824051496 0.015403727615 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 1.426832775224 -2.447427683004 -0.033110166378 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 1.422038255969 -1.493128000129 2.688590826655 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 3.265745182037 2.030450924481 3.766958141989 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 -0.143055165993 2.178417877027 3.712235651377 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 H7 Shell 7 S 6 bf 19 - 19 3.077069422005 -2.308486001501 3.725001997192 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 H8 Shell 8 S 6 bf 20 - 20 -0.331658501431 -2.160463639565 3.667018625296 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 21 - 24 3.960744553095 1.319261988468 -1.312132859902 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 25 - 25 4.050328765997 2.067704394922 -3.289486204389 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 C11 Shell 11 SP 6 bf 26 - 29 3.838567436972 -1.555960868266 -1.339711279323 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 H12 Shell 12 S 6 bf 30 - 30 3.867997733771 -2.271503861763 -3.330989922520 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 H13 Shell 13 S 6 bf 31 - 31 1.336324548442 -4.563803864699 -0.054368774306 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 H14 Shell 14 S 6 bf 32 - 32 1.723878284623 4.503188001776 0.036679886855 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 C15 Shell 15 SP 6 bf 33 - 36 -0.854489684594 -1.354604292285 -1.418621627300 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 H16 Shell 16 S 6 bf 37 - 37 -0.876935719649 -2.066261565768 -3.411407258396 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 C17 Shell 17 SP 6 bf 38 - 41 -0.732247699811 1.520600943817 -1.388681631992 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 H18 Shell 18 S 6 bf 42 - 42 -0.694137311522 2.272983585646 -3.366207727705 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 -2.922656442801 2.537588577898 -0.176115677312 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 -3.125320579982 -2.207009705803 -0.227318721402 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 -4.761272332105 -0.100602693677 0.207631719804 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 -6.271083156847 -0.100439688391 -1.137352832625 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 -5.500649040559 -0.168160385260 2.088394898373 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 386.6398374267 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) = 0.283308617298E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0008 ********************************************************************** 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 -- -1.15904 -1.10300 -1.03534 -0.97142 -0.95256 Alpha occ. eigenvalues -- -0.92292 -0.87104 -0.78928 -0.76361 -0.74310 Alpha occ. eigenvalues -- -0.66535 -0.62972 -0.61251 -0.60027 -0.58824 Alpha occ. eigenvalues -- -0.57357 -0.54637 -0.51013 -0.50678 -0.49305 Alpha occ. eigenvalues -- -0.48449 -0.48067 -0.47806 -0.45494 -0.42526 Alpha occ. eigenvalues -- -0.41144 -0.40000 -0.38487 -0.37088 -0.33203 Alpha virt. eigenvalues -- -0.02006 0.02389 0.05929 0.09837 0.12124 Alpha virt. eigenvalues -- 0.12430 0.13934 0.14285 0.14674 0.15009 Alpha virt. eigenvalues -- 0.15832 0.15918 0.17028 0.17900 0.18209 Alpha virt. eigenvalues -- 0.18462 0.18888 0.19648 0.19694 0.20705 Alpha virt. eigenvalues -- 0.21115 0.21232 0.22020 0.22893 0.23627 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15904 -1.10300 -1.03534 -0.97142 -0.95256 1 1 C 1S 0.18295 -0.21749 -0.03358 0.41748 0.12541 2 1PX -0.01444 -0.00758 -0.02161 0.01507 -0.01648 3 1PY -0.03332 0.03026 0.05461 -0.00198 -0.14546 4 1PZ -0.06982 0.07023 -0.01474 -0.02691 0.09441 5 2 C 1S 0.24520 -0.27765 0.08066 0.27297 -0.33743 6 1PX -0.04468 -0.00822 -0.09152 0.04803 -0.02486 7 1PY -0.07833 0.06936 0.03321 0.00324 -0.01280 8 1PZ -0.01152 0.00277 -0.02847 0.12553 0.13848 9 3 C 1S 0.26575 -0.23494 -0.22829 -0.20898 0.29012 10 1PX -0.05088 -0.04276 0.00686 0.07920 -0.01298 11 1PY 0.08163 -0.07059 -0.00703 0.02278 -0.03407 12 1PZ -0.01158 -0.00258 -0.00527 0.14541 0.13657 13 4 C 1S 0.19087 -0.20157 -0.15427 0.20903 0.42423 14 1PX -0.01452 -0.01677 -0.00422 0.02283 -0.00585 15 1PY 0.03132 -0.04058 0.01979 0.12558 -0.03223 16 1PZ -0.07339 0.06074 0.04536 0.06658 -0.02376 17 5 H 1S 0.05827 -0.08112 -0.01885 0.18648 0.05050 18 6 H 1S 0.07068 -0.07309 0.00471 0.17396 0.05946 19 7 H 1S 0.06059 -0.07634 -0.06412 0.09487 0.18783 20 8 H 1S 0.07671 -0.06100 -0.06142 0.08099 0.19137 21 9 C 1S 0.14327 -0.20669 -0.04686 0.09103 -0.30302 22 1PX -0.07533 0.08624 -0.00159 -0.04061 0.09747 23 1PY -0.02578 0.03278 0.04339 0.05654 -0.04435 24 1PZ 0.02149 -0.02778 -0.00490 0.06404 0.02282 25 10 H 1S 0.05327 -0.07643 -0.00990 0.02002 -0.15709 26 11 C 1S 0.14568 -0.20058 -0.12835 -0.09574 -0.03607 27 1PX -0.07567 0.07745 0.05154 0.06073 -0.04198 28 1PY 0.02991 -0.04356 0.00634 0.05439 -0.11875 29 1PZ 0.02259 -0.02735 -0.02045 0.03064 0.07126 30 12 H 1S 0.05473 -0.07280 -0.05096 -0.06961 -0.03085 31 13 H 1S 0.08461 -0.06981 -0.09807 -0.10427 0.14521 32 14 H 1S 0.07469 -0.09135 0.05099 0.12425 -0.15287 33 15 C 1S 0.40050 -0.00571 -0.10534 -0.39334 -0.01532 34 1PX -0.04791 -0.23272 -0.00794 -0.04980 0.04288 35 1PY 0.04922 -0.04343 0.14464 0.03656 -0.10039 36 1PZ 0.08484 0.03413 -0.05227 0.04072 0.07777 37 16 H 1S 0.13504 -0.01035 -0.04554 -0.19621 -0.02682 38 17 C 1S 0.34442 -0.12546 0.31691 -0.12944 -0.21764 39 1PX -0.01035 -0.13314 -0.17889 0.07043 -0.18138 40 1PY -0.07994 -0.01488 0.12424 0.11422 -0.00901 41 1PZ 0.06023 -0.01724 0.08341 0.07653 0.06228 42 18 H 1S 0.11585 -0.05203 0.12105 -0.07005 -0.13040 43 19 O 1S 0.20080 0.07429 0.70323 -0.05531 0.33926 44 1PX 0.08307 -0.04510 0.14492 -0.03881 -0.04877 45 1PY -0.10421 -0.05610 -0.12246 0.00310 -0.03831 46 1PZ -0.04169 -0.00303 -0.09670 0.05031 0.01614 47 20 O 1S 0.43244 0.58836 -0.28609 0.10464 -0.09326 48 1PX 0.08386 -0.04589 -0.05513 -0.23621 0.05051 49 1PY 0.16063 0.17135 0.00459 0.06580 -0.02359 50 1PZ -0.04893 -0.02590 0.01981 0.10958 0.01904 51 21 C 1S 0.18899 0.28182 0.06306 0.26845 0.02780 52 1PX 0.11739 0.09941 0.02113 -0.02761 0.00713 53 1PY -0.06104 -0.12267 0.12523 -0.08461 0.08512 54 1PZ -0.03866 -0.03851 -0.01074 0.02691 0.01328 55 22 H 1S 0.06327 0.10704 0.02848 0.12237 0.00797 56 23 H 1S 0.05691 0.09742 0.02153 0.14114 0.01982 6 7 8 9 10 O O O O O Eigenvalues -- -0.92292 -0.87104 -0.78928 -0.76361 -0.74310 1 1 C 1S -0.23180 -0.02622 0.32394 -0.08831 0.23682 2 1PX 0.02805 0.04095 0.03450 -0.01730 -0.03557 3 1PY -0.01893 0.02124 0.14591 0.18166 0.09374 4 1PZ -0.00472 -0.01413 0.03041 -0.17174 0.06550 5 2 C 1S -0.10868 0.03510 0.00610 0.32236 -0.12949 6 1PX 0.09517 0.13054 0.13206 -0.05632 -0.20969 7 1PY -0.03673 0.01664 -0.01085 0.13175 -0.02767 8 1PZ -0.09217 -0.00378 0.21831 0.05097 0.16685 9 3 C 1S 0.19231 0.01510 -0.09485 0.34143 0.04591 10 1PX 0.14478 0.12003 -0.09058 -0.05308 0.20976 11 1PY 0.00484 -0.02573 0.03258 -0.13096 -0.00036 12 1PZ -0.07624 -0.00982 -0.20664 -0.05615 -0.17803 13 4 C 1S -0.06999 -0.04326 -0.27440 -0.22840 -0.19225 14 1PX 0.03591 0.03811 -0.00610 -0.02662 0.05167 15 1PY -0.07898 -0.01466 0.18499 -0.10016 0.13550 16 1PZ -0.06215 -0.01111 0.01869 -0.19002 -0.01179 17 5 H 1S -0.09563 0.00665 0.19382 -0.06641 0.12410 18 6 H 1S -0.11728 -0.02678 0.16705 -0.03770 0.15836 19 7 H 1S -0.01645 -0.00241 -0.15908 -0.14692 -0.09506 20 8 H 1S -0.04778 -0.03522 -0.14623 -0.12019 -0.13857 21 9 C 1S 0.24446 0.30039 0.04862 -0.22666 -0.32925 22 1PX -0.00198 -0.00003 0.02039 -0.09235 0.06549 23 1PY -0.12562 -0.07334 -0.02192 0.14264 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1.18704 22 1PX 0.95410 23 1PY 1.01159 24 1PZ 0.99883 25 10 H 1S 0.86061 26 11 C 1S 1.18467 27 1PX 0.95697 28 1PY 1.02394 29 1PZ 1.00158 30 12 H 1S 0.86080 31 13 H 1S 0.85657 32 14 H 1S 0.85517 33 15 C 1S 1.11578 34 1PX 0.82253 35 1PY 0.96552 36 1PZ 1.00147 37 16 H 1S 0.87789 38 17 C 1S 1.10627 39 1PX 0.86528 40 1PY 0.94642 41 1PZ 1.00888 42 18 H 1S 0.87919 43 19 O 1S 1.91280 44 1PX 1.37269 45 1PY 1.36368 46 1PZ 1.83657 47 20 O 1S 1.84945 48 1PX 1.37410 49 1PY 1.38409 50 1PZ 1.84196 51 21 C 1S 1.13885 52 1PX 0.86571 53 1PY 0.65755 54 1PZ 1.09007 55 22 H 1S 0.88466 56 23 H 1S 0.87346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.255624 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.132349 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.134173 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.255367 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863354 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852884 7 H 0.000000 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0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.856572 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.855171 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.905306 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.877893 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.926842 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.879195 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.485735 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.449602 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.752178 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.884656 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873458 Mulliken charges: 1 1 C -0.255624 2 C -0.132349 3 C -0.134173 4 C -0.255367 5 H 0.136646 6 H 0.147116 7 H 0.137960 8 H 0.142533 9 C -0.151561 10 H 0.139388 11 C -0.167155 12 H 0.139195 13 H 0.143428 14 H 0.144829 15 C 0.094694 16 H 0.122107 17 C 0.073158 18 H 0.120805 19 O -0.485735 20 O -0.449602 21 C 0.247822 22 H 0.115344 23 H 0.126542 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028137 2 C 0.012480 3 C 0.009255 4 C 0.025127 9 C -0.012173 11 C -0.027959 15 C 0.216800 17 C 0.193963 19 O -0.485735 20 O -0.449602 21 C 0.489707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8538 Y= -0.6655 Z= -1.1402 Tot= 1.5722 N-N= 3.866398374267D+02 E-N=-6.973305213459D+02 KE=-3.737266040480D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159039 -1.103138 2 O -1.102996 -1.016994 3 O -1.035338 -0.905721 4 O -0.971421 -0.982110 5 O -0.952556 -0.965570 6 O -0.922920 -0.913165 7 O -0.871036 -0.832201 8 O -0.789283 -0.785907 9 O -0.763606 -0.784812 10 O -0.743105 -0.750505 11 O -0.665353 -0.647977 12 O -0.629723 -0.612582 13 O -0.612510 -0.562814 14 O -0.600268 -0.578643 15 O -0.588236 -0.570608 16 O -0.573567 -0.549450 17 O -0.546368 -0.502196 18 O -0.510126 -0.518030 19 O -0.506780 -0.514957 20 O -0.493052 -0.404289 21 O -0.484491 -0.477134 22 O -0.480669 -0.505708 23 O -0.478064 -0.483744 24 O -0.454937 -0.424464 25 O -0.425256 -0.427468 26 O -0.411440 -0.440222 27 O -0.399999 -0.447619 28 O -0.384871 -0.309985 29 O -0.370876 -0.294029 30 O -0.332030 -0.374284 31 V -0.020063 -0.337242 32 V 0.023892 -0.220553 33 V 0.059292 -0.174363 34 V 0.098366 -0.156040 35 V 0.121243 -0.214433 36 V 0.124297 -0.226869 37 V 0.139336 -0.170899 38 V 0.142853 -0.195742 39 V 0.146740 -0.198507 40 V 0.150086 -0.228852 41 V 0.158319 -0.178736 42 V 0.159183 -0.241900 43 V 0.170281 -0.226939 44 V 0.179005 -0.261135 45 V 0.182094 -0.253805 46 V 0.184619 -0.253500 47 V 0.188875 -0.261110 48 V 0.196477 -0.242936 49 V 0.196943 -0.274831 50 V 0.207046 -0.273592 51 V 0.211154 -0.274275 52 V 0.212319 -0.253131 53 V 0.220195 -0.260513 54 V 0.228930 -0.252848 55 V 0.236267 -0.275142 56 V 0.239899 -0.282218 Total kinetic energy from orbitals=-3.737266040480D+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 0.003851212 -0.017813323 0.010244207 2 6 0.019170084 -0.042267643 -0.017458088 3 6 -0.028324953 -0.027467330 -0.028876125 4 6 -0.016763583 -0.011658878 0.005057758 5 1 -0.000808722 0.005432900 0.004241245 6 1 0.000337896 -0.000949950 -0.005693857 7 1 0.001345316 0.004792981 0.004735349 8 1 0.002060827 -0.001884830 -0.005427447 9 6 -0.111556958 0.097854750 -0.004448019 10 1 0.001143838 -0.037161578 -0.014475378 11 6 0.131761501 0.026621954 0.061617556 12 1 -0.012674767 -0.033106359 -0.017804412 13 1 0.001551975 -0.000433446 0.001580340 14 1 -0.002214414 0.000899915 0.000839982 15 6 -0.001313665 0.019605001 -0.018197576 16 1 -0.003801581 0.001934649 0.004936605 17 6 0.022471065 0.011969811 0.009920186 18 1 0.000610203 0.000348343 0.005246852 19 8 -0.087102897 0.042760383 0.019748053 20 8 0.014167709 -0.003592996 0.017637402 21 6 0.047626374 -0.028391827 -0.030025401 22 1 0.015103936 0.008809625 -0.004378637 23 1 0.003359602 -0.016302152 0.000979404 ------------------------------------------------------------------- Cartesian Forces: Max 0.131761501 RMS 0.031719394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095719309 RMS 0.013035230 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 --- 0.00491 0.00746 0.00842 0.01003 0.02079 Eigenvalues --- 0.02182 0.02976 0.03073 0.03362 0.03664 Eigenvalues --- 0.04460 0.04607 0.04679 0.04922 0.04992 Eigenvalues --- 0.05137 0.05277 0.05484 0.06500 0.06738 Eigenvalues --- 0.07345 0.07678 0.07900 0.07900 0.08227 Eigenvalues --- 0.08319 0.08525 0.09016 0.09516 0.09798 Eigenvalues --- 0.10700 0.11271 0.11390 0.11705 0.12633 Eigenvalues --- 0.16843 0.17467 0.19148 0.21469 0.24853 Eigenvalues --- 0.26001 0.26204 0.27508 0.28020 0.29390 Eigenvalues --- 0.29774 0.29835 0.29933 0.31461 0.31462 Eigenvalues --- 0.31581 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31583 0.37230 0.37230 Eigenvalues --- 0.37988 0.39501 0.40951 RFO step: Lambda=-1.01049061D-01 EMin= 4.90720895D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.03020445 RMS(Int)= 0.00148531 Iteration 2 RMS(Cart)= 0.00158549 RMS(Int)= 0.00066907 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00066906 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 0.01034 0.00000 0.01738 0.01719 2.90135 R2 2.87795 0.00182 0.00000 0.00763 0.00701 2.88496 R3 2.11616 -0.00664 0.00000 -0.00970 -0.00970 2.10645 R4 2.11615 -0.00560 0.00000 -0.00818 -0.00818 2.10797 R5 2.88417 -0.00214 0.00000 -0.00867 -0.00831 2.87586 R6 2.11840 -0.00209 0.00000 -0.00306 -0.00306 2.11534 R7 2.88414 0.01914 0.00000 0.03262 0.03257 2.91671 R8 2.88416 0.01074 0.00000 0.01817 0.01795 2.90211 R9 2.88416 -0.00300 0.00000 -0.01006 -0.00979 2.87438 R10 2.11842 -0.00196 0.00000 -0.00287 -0.00287 2.11554 R11 2.88415 0.01688 0.00000 0.02996 0.02985 2.91400 R12 2.11615 -0.00658 0.00000 -0.00962 -0.00962 2.10652 R13 2.11615 -0.00587 0.00000 -0.00858 -0.00858 2.10758 R14 2.11616 -0.01791 0.00000 -0.02619 -0.02619 2.08996 R15 2.87795 -0.09572 0.00000 -0.16103 -0.16017 2.71778 R16 2.11614 -0.01815 0.00000 -0.02653 -0.02653 2.08961 R17 2.11617 -0.00105 0.00000 -0.00154 -0.00154 2.11463 R18 2.87796 0.00135 0.00000 0.01630 0.01605 2.89400 R19 2.70231 0.00065 0.00000 0.00115 0.00107 2.70338 R20 2.11616 -0.00121 0.00000 -0.00177 -0.00177 2.11439 R21 2.70231 -0.00864 0.00000 -0.00891 -0.00885 2.69346 R22 3.23849 -0.07981 0.00000 -0.18068 -0.18062 3.05787 R23 2.70231 -0.00639 0.00000 -0.00980 -0.00984 2.69247 R24 2.02201 0.00914 0.00000 0.01177 0.01177 2.03377 R25 2.02201 0.00829 0.00000 0.01068 0.01068 2.03268 A1 1.91767 -0.00465 0.00000 -0.00385 -0.00392 1.91375 A2 1.91065 0.00202 0.00000 0.00066 0.00064 1.91129 A3 1.91068 0.00078 0.00000 0.00167 0.00168 1.91237 A4 1.92433 -0.00309 0.00000 -0.00626 -0.00630 1.91803 A5 1.92432 0.00672 0.00000 0.01164 0.01171 1.93603 A6 1.87569 -0.00168 0.00000 -0.00382 -0.00381 1.87188 A7 1.90352 -0.00129 0.00000 0.00308 0.00330 1.90682 A8 1.91765 -0.00836 0.00000 -0.01544 -0.01580 1.90185 A9 1.90361 0.01364 0.00000 0.01340 0.01353 1.91714 A10 1.91767 0.01211 0.00000 0.02380 0.02390 1.94157 A11 1.90352 -0.01672 0.00000 -0.03547 -0.03551 1.86801 A12 1.91767 0.00056 0.00000 0.01035 0.01054 1.92821 A13 1.90353 -0.00059 0.00000 0.00420 0.00441 1.90794 A14 1.91767 -0.00856 0.00000 -0.01583 -0.01622 1.90145 A15 1.90355 0.01299 0.00000 0.01258 0.01273 1.91628 A16 1.91768 0.01201 0.00000 0.02395 0.02411 1.94179 A17 1.90358 -0.01748 0.00000 -0.03789 -0.03800 1.86558 A18 1.91763 0.00154 0.00000 0.01268 0.01290 1.93054 A19 1.91766 -0.00476 0.00000 -0.00378 -0.00387 1.91378 A20 1.92433 -0.00259 0.00000 -0.00559 -0.00564 1.91870 A21 1.92433 0.00618 0.00000 0.01057 0.01066 1.93498 A22 1.91069 0.00155 0.00000 -0.00013 -0.00012 1.91057 A23 1.91065 0.00150 0.00000 0.00304 0.00305 1.91370 A24 1.87568 -0.00177 0.00000 -0.00408 -0.00408 1.87160 A25 1.91064 0.01577 0.00000 0.06800 0.06516 1.97580 A26 1.91766 0.01544 0.00000 0.03181 0.03163 1.94928 A27 1.92430 0.00026 0.00000 0.02343 0.01883 1.94314 A28 1.91767 0.01439 0.00000 0.02955 0.02937 1.94704 A29 1.91072 0.01611 0.00000 0.06799 0.06527 1.97598 A30 1.92436 0.00038 0.00000 0.02346 0.01905 1.94341 A31 1.91065 0.00135 0.00000 0.00940 0.00934 1.91998 A32 1.91766 -0.00351 0.00000 -0.00319 -0.00329 1.91437 A33 1.91069 0.01078 0.00000 0.01554 0.01538 1.92607 A34 1.92434 0.00256 0.00000 0.00850 0.00848 1.93281 A35 1.87565 0.00140 0.00000 0.00399 0.00387 1.87952 A36 1.92436 -0.01230 0.00000 -0.03375 -0.03368 1.89068 A37 1.91767 -0.00760 0.00000 -0.01103 -0.01113 1.90654 A38 1.91068 0.00199 0.00000 0.00882 0.00882 1.91951 A39 1.91069 0.01216 0.00000 0.01742 0.01734 1.92803 A40 1.92436 0.00260 0.00000 0.00594 0.00596 1.93032 A41 1.92433 -0.00801 0.00000 -0.02049 -0.02035 1.90399 A42 1.87561 -0.00079 0.00000 -0.00005 -0.00026 1.87535 A43 1.77908 0.01424 0.00000 0.03570 0.03571 1.81479 A44 1.91114 -0.00452 0.00000 -0.00102 -0.00125 1.90988 A45 1.84650 0.01054 0.00000 0.01956 0.01955 1.86604 A46 1.92308 -0.01342 0.00000 -0.03560 -0.03572 1.88735 A47 1.92308 -0.01256 0.00000 -0.03268 -0.03277 1.89030 A48 1.92308 0.00379 0.00000 0.01218 0.01230 1.93538 A49 1.92308 -0.00049 0.00000 0.00210 0.00206 1.92513 A50 1.92375 0.01179 0.00000 0.03319 0.03264 1.95639 D1 -1.03920 0.01493 0.00000 0.03779 0.03783 -1.00137 D2 3.14105 0.00600 0.00000 0.01613 0.01622 -3.12592 D3 1.03806 0.00194 0.00000 0.00455 0.00468 1.04274 D4 1.07643 0.00946 0.00000 0.02804 0.02800 1.10444 D5 -1.02650 0.00052 0.00000 0.00637 0.00639 -1.02011 D6 -3.12949 -0.00353 0.00000 -0.00521 -0.00515 -3.13464 D7 3.12833 0.00906 0.00000 0.02477 0.02474 -3.13011 D8 1.02539 0.00012 0.00000 0.00310 0.00313 1.02852 D9 -1.07759 -0.00393 0.00000 -0.00848 -0.00841 -1.08601 D10 0.00091 0.00042 0.00000 0.00084 0.00083 0.00174 D11 2.10837 -0.00239 0.00000 -0.00533 -0.00536 2.10301 D12 -2.10649 -0.00234 0.00000 -0.00728 -0.00731 -2.11380 D13 -2.10650 0.00288 0.00000 0.00651 0.00652 -2.09997 D14 0.00096 0.00007 0.00000 0.00034 0.00034 0.00130 D15 2.06928 0.00012 0.00000 -0.00161 -0.00162 2.06767 D16 2.10836 0.00269 0.00000 0.00789 0.00791 2.11627 D17 -2.06737 -0.00011 0.00000 0.00172 0.00173 -2.06564 D18 0.00095 -0.00006 0.00000 -0.00023 -0.00023 0.00073 D19 -3.12947 0.01738 0.00000 0.07587 0.07715 -3.05232 D20 1.03812 -0.00276 0.00000 -0.01655 -0.01712 1.02100 D21 -1.02655 0.01374 0.00000 0.07345 0.07461 -0.95193 D22 3.14104 -0.00640 0.00000 -0.01897 -0.01965 3.12139 D23 1.07640 0.01145 0.00000 0.07867 0.07955 1.15595 D24 -1.03920 -0.00868 0.00000 -0.01375 -0.01471 -1.05391 D25 -1.03907 -0.00170 0.00000 -0.00401 -0.00416 -1.04322 D26 3.12841 -0.00138 0.00000 -0.01000 -0.01005 3.11837 D27 1.07660 -0.00868 0.00000 -0.02524 -0.02544 1.05116 D28 1.03819 -0.00508 0.00000 -0.01324 -0.01320 1.02500 D29 -1.07751 -0.00476 0.00000 -0.01923 -0.01909 -1.09660 D30 -3.12932 -0.01205 0.00000 -0.03447 -0.03449 3.11938 D31 3.14114 -0.00028 0.00000 0.00024 0.00021 3.14135 D32 1.02544 0.00004 0.00000 -0.00575 -0.00569 1.01976 D33 -1.02637 -0.00725 0.00000 -0.02099 -0.02108 -1.04745 D34 1.03811 -0.01475 0.00000 -0.03740 -0.03748 1.00063 D35 -1.07755 -0.00952 0.00000 -0.02801 -0.02802 -1.10557 D36 -3.12944 -0.00916 0.00000 -0.02477 -0.02479 3.12895 D37 3.14108 -0.00563 0.00000 -0.01509 -0.01519 3.12589 D38 1.02541 -0.00039 0.00000 -0.00571 -0.00573 1.01969 D39 -1.02647 -0.00003 0.00000 -0.00247 -0.00250 -1.02897 D40 -1.03919 -0.00089 0.00000 -0.00140 -0.00150 -1.04070 D41 3.12833 0.00435 0.00000 0.00798 0.00796 3.13629 D42 1.07644 0.00471 0.00000 0.01123 0.01119 1.08763 D43 -1.03920 0.00283 0.00000 0.01629 0.01683 -1.02237 D44 3.12827 -0.01701 0.00000 -0.07475 -0.07597 3.05229 D45 3.14103 0.00633 0.00000 0.01841 0.01903 -3.12312 D46 1.02531 -0.01351 0.00000 -0.07263 -0.07377 0.95155 D47 1.03808 0.00795 0.00000 0.01174 0.01266 1.05074 D48 -1.07764 -0.01189 0.00000 -0.07931 -0.08014 -1.15778 D49 -3.12936 0.00189 0.00000 0.01239 0.01242 -3.11694 D50 1.03819 0.00008 0.00000 -0.00211 -0.00200 1.03619 D51 -1.07751 0.01066 0.00000 0.03177 0.03201 -1.04550 D52 1.07656 0.00523 0.00000 0.02216 0.02201 1.09856 D53 -1.03909 0.00343 0.00000 0.00767 0.00759 -1.03150 D54 3.12840 0.01400 0.00000 0.04155 0.04160 -3.11319 D55 -1.02642 0.00042 0.00000 0.00857 0.00852 -1.01791 D56 3.14112 -0.00138 0.00000 -0.00592 -0.00590 3.13522 D57 1.02542 0.00919 0.00000 0.02796 0.02811 1.05353 D58 0.00090 -0.00010 0.00000 0.00019 0.00021 0.00112 D59 2.10841 0.02945 0.00000 0.11880 0.11891 2.22732 D60 -2.10647 -0.02983 0.00000 -0.11985 -0.11995 -2.22642 D61 0.00104 -0.00028 0.00000 -0.00124 -0.00125 -0.00022 D62 0.00078 0.00080 0.00000 0.00332 0.00330 0.00408 D63 2.10825 0.00005 0.00000 0.01098 0.01086 2.11912 D64 -2.10668 -0.00429 0.00000 0.00189 0.00165 -2.10503 D65 -2.10662 -0.00025 0.00000 -0.01176 -0.01168 -2.11831 D66 0.00085 -0.00100 0.00000 -0.00410 -0.00412 -0.00327 D67 2.06910 -0.00534 0.00000 -0.01319 -0.01333 2.05577 D68 2.10826 0.00406 0.00000 -0.00101 -0.00088 2.10738 D69 -2.06745 0.00331 0.00000 0.00664 0.00669 -2.06076 D70 0.00080 -0.00103 0.00000 -0.00245 -0.00253 -0.00173 D71 2.29019 -0.00740 0.00000 -0.02006 -0.02032 2.26987 D72 -1.91934 0.00099 0.00000 0.00210 0.00199 -1.91735 D73 0.17855 -0.00217 0.00000 -0.00469 -0.00468 0.17387 D74 -2.25599 0.00592 0.00000 0.01382 0.01396 -2.24202 D75 -0.14435 -0.00078 0.00000 -0.00166 -0.00175 -0.14611 D76 1.95352 -0.00274 0.00000 -0.00635 -0.00633 1.94719 D77 0.24826 0.00190 0.00000 0.00337 0.00350 0.25176 D78 -1.83009 -0.00161 0.00000 -0.00361 -0.00309 -1.83319 D79 2.32661 0.00078 0.00000 -0.00009 -0.00042 2.32619 D80 -0.25740 -0.00127 0.00000 -0.00327 -0.00329 -0.26069 D81 1.82095 -0.00913 0.00000 -0.02787 -0.02796 1.79299 D82 -2.33575 0.00783 0.00000 0.02318 0.02338 -2.31237 Item Value Threshold Converged? Maximum Force 0.095719 0.000450 NO RMS Force 0.013035 0.000300 NO Maximum Displacement 0.129618 0.001800 NO RMS Displacement 0.030654 0.001200 NO Predicted change in Energy=-5.151909D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.014061 0.023038 1.628340 2 6 0 3.021245 1.043198 1.078713 3 6 0 0.648881 1.727553 0.404823 4 6 0 0.598770 0.431883 1.227738 5 1 0 2.247040 -0.987466 1.219523 6 1 0 2.112066 -0.038312 2.737819 7 1 0 0.127320 -0.375642 0.620903 8 1 0 -0.040707 0.584355 2.128669 9 6 0 2.870211 1.133097 -0.432940 10 1 0 3.626894 1.784567 -0.908512 11 6 0 1.536969 1.516784 -0.811928 12 1 0 1.547370 2.382920 -1.499270 13 1 0 -0.392417 2.007364 0.103695 14 1 0 4.055323 0.723963 1.364738 15 6 0 1.293098 2.852211 1.240267 16 1 0 1.308081 3.804706 0.653138 17 6 0 2.711708 2.444036 1.648007 18 1 0 3.459090 3.184885 1.267908 19 8 0 2.803681 2.435486 3.070329 20 8 0 0.533098 3.086506 2.429398 21 6 0 1.404767 3.087527 3.556444 22 1 0 1.601007 4.092137 3.888875 23 1 0 1.000474 2.473316 4.341501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535329 0.000000 3 C 2.503214 2.559410 0.000000 4 C 1.526657 2.502858 1.535729 0.000000 5 H 1.114688 2.177801 3.254102 2.175181 0.000000 6 H 1.115488 2.179198 3.271401 2.188948 1.795643 7 H 2.175699 3.255380 2.177647 1.114725 2.286020 8 H 2.188031 3.269326 2.180385 1.115283 2.920780 9 C 2.492809 1.521837 2.447352 2.899827 2.759668 10 H 3.484226 2.205788 3.255251 3.944978 3.757220 11 C 2.900655 2.449874 1.521054 2.493484 3.301858 12 H 3.945730 3.257785 2.205075 3.484675 4.386443 13 H 3.471776 3.678772 1.119497 2.174412 4.144974 14 H 2.174289 1.119392 3.678651 3.471575 2.493986 15 C 2.945268 2.507014 1.542024 2.517983 3.956457 16 H 3.968682 3.277495 2.193346 3.494170 4.916030 17 C 2.519589 1.543456 2.512790 2.947863 3.489230 18 H 3.495038 2.194157 3.281159 3.970147 4.345103 19 O 2.919373 2.439741 3.499894 3.503027 3.930895 20 O 3.495680 3.491466 2.441120 2.914674 4.582428 21 C 3.671500 3.596030 3.514770 3.622837 4.772441 22 H 4.673136 4.382935 4.316992 4.635039 5.774527 23 H 3.793740 4.095673 4.022091 3.744908 4.824695 6 7 8 9 10 6 H 0.000000 7 H 2.921360 0.000000 8 H 2.322329 1.795324 0.000000 9 C 3.464202 3.303079 3.916172 0.000000 10 H 4.348945 4.387782 4.910833 1.105961 0.000000 11 C 3.917877 2.760686 3.464909 1.438187 2.109224 12 H 4.912654 3.757837 4.349571 2.109271 2.243088 13 H 4.170832 2.493260 2.499835 3.420096 4.150791 14 H 2.498532 4.146279 4.168998 2.191695 2.544818 15 C 3.356858 3.487361 2.776952 2.870933 3.347196 16 H 4.445343 4.344024 3.790393 3.279834 3.449146 17 C 2.776565 3.960378 3.356373 2.464554 2.794326 18 H 3.790001 4.919010 4.444350 2.729376 2.593425 19 O 2.590091 4.589667 3.521925 3.738120 4.114918 20 O 3.514648 3.927058 2.584657 4.179819 4.733737 21 C 3.307762 4.716228 3.223942 4.677874 5.154744 22 H 4.318185 5.728215 4.254184 5.389330 5.695965 23 H 3.180520 4.766740 3.090122 5.299754 5.910592 11 12 13 14 15 11 C 0.000000 12 H 1.105776 0.000000 13 H 2.191247 2.544270 0.000000 14 H 3.421775 4.152651 4.797889 0.000000 15 C 2.460557 2.791049 2.201483 3.489243 0.000000 16 H 2.726425 2.590675 2.534565 4.188638 1.119014 17 C 2.879425 3.356303 3.494449 2.200952 1.531441 18 H 3.286765 3.457614 4.192381 2.533970 2.191565 19 O 4.185749 4.739443 4.381695 2.721205 2.409283 20 O 3.738713 4.118035 2.725807 4.372777 1.430569 21 C 4.644069 5.106569 4.039566 4.173182 2.330776 22 H 5.360419 5.652999 4.758950 4.872322 2.940637 23 H 5.268833 5.867016 4.485115 4.610147 3.137967 16 17 18 19 20 16 H 0.000000 17 C 2.193480 0.000000 18 H 2.321414 1.118889 0.000000 19 O 3.155059 1.425318 2.059098 0.000000 20 O 2.066763 2.402016 3.149630 2.447481 0.000000 21 C 2.992136 2.400897 3.076868 1.618155 1.424794 22 H 3.261658 2.995227 3.338420 2.204753 2.069249 23 H 3.933350 3.191252 3.999762 2.206550 2.061693 21 22 23 21 C 0.000000 22 H 1.076226 0.000000 23 H 1.075650 1.784963 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 0.833059 0.737858 1.450188 2 6 0 0.846189 1.270644 0.010327 3 6 0 0.788915 -1.287950 -0.019585 4 6 0 0.797390 -0.788281 1.432559 5 1 0 1.745155 1.089809 1.985670 6 1 0 -0.049437 1.150762 1.993351 7 1 0 1.690867 -1.195426 1.960331 8 1 0 -0.104279 -1.170758 1.966001 9 6 0 2.043325 0.690254 -0.728592 10 1 0 2.167634 1.101485 -1.747703 11 6 0 2.011856 -0.747497 -0.744796 12 1 0 2.118297 -1.140921 -1.772720 13 1 0 0.779354 -2.407406 -0.018708 14 1 0 0.888911 2.388914 0.036531 15 6 0 -0.448650 -0.735098 -0.754858 16 1 0 -0.472059 -1.117798 -1.806136 17 6 0 -0.418952 0.795934 -0.735544 18 1 0 -0.423631 1.202937 -1.777772 19 8 0 -1.591732 1.276746 -0.083671 20 8 0 -1.647779 -1.169980 -0.107175 21 6 0 -2.497233 -0.048823 0.119698 22 1 0 -3.297217 -0.021698 -0.599713 23 1 0 -2.862899 -0.056274 1.131259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9681812 1.1564066 1.0524270 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 387.2210012713 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\xlt15\Desktop\EX 2\exo\xlt15exoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.000565 -0.005240 -0.006807 Ang= -0.99 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) = -0.246854595821E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9993 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 0.004003966 -0.009955227 0.006755807 2 6 0.016527463 -0.032773057 -0.008063017 3 6 -0.025362352 -0.020546417 -0.018226727 4 6 -0.011183520 -0.005565089 0.002619185 5 1 0.000229521 0.003572948 0.003138346 6 1 -0.000150415 0.000013934 -0.004387677 7 1 0.000157020 0.003579281 0.003060777 8 1 0.002199064 -0.000819661 -0.003817643 9 6 -0.072268433 0.074135915 0.000156585 10 1 0.007688475 -0.032575083 -0.010279951 11 6 0.088868260 0.027680936 0.045477965 12 1 -0.016615193 -0.025525441 -0.017016275 13 1 0.002888608 0.001050793 0.001205213 14 1 -0.002198953 0.002564939 -0.000120421 15 6 -0.001807813 0.011163339 -0.016890903 16 1 -0.004163773 0.000116251 0.004724306 17 6 0.017576303 0.004089477 -0.001224978 18 1 0.000501791 -0.001256833 0.004776389 19 8 -0.067433718 0.031658732 0.019180449 20 8 0.005798624 -0.002133312 0.010181382 21 6 0.045669432 -0.024562642 -0.018969768 22 1 0.008577680 0.007441219 -0.003204137 23 1 0.000497964 -0.011355003 0.000925092 ------------------------------------------------------------------- Cartesian Forces: Max 0.088868260 RMS 0.023255423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061365988 RMS 0.008770532 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= -5.30D-02 DEPred=-5.15D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.12D-01 DXNew= 5.0454D-01 1.2371D+00 Trust test= 1.03D+00 RLast= 4.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00491 0.00748 0.00794 0.00997 0.01766 Eigenvalues --- 0.02095 0.02650 0.02985 0.03308 0.03634 Eigenvalues --- 0.04422 0.04578 0.04621 0.04985 0.05039 Eigenvalues --- 0.05157 0.05278 0.05532 0.06522 0.06760 Eigenvalues --- 0.07396 0.07708 0.07867 0.07884 0.08205 Eigenvalues --- 0.08500 0.08910 0.08948 0.09759 0.09916 Eigenvalues --- 0.10603 0.11521 0.11796 0.12081 0.12185 Eigenvalues --- 0.14288 0.16897 0.19185 0.21519 0.24935 Eigenvalues --- 0.25938 0.27003 0.27474 0.27850 0.29531 Eigenvalues --- 0.29664 0.29861 0.30971 0.31423 0.31461 Eigenvalues --- 0.31515 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.32912 0.37203 0.37231 Eigenvalues --- 0.37859 0.39546 0.41640 RFO step: Lambda=-1.97907062D-02 EMin= 4.90835638D-03 Quartic linear search produced a step of 1.53550. Iteration 1 RMS(Cart)= 0.04570306 RMS(Int)= 0.02686122 Iteration 2 RMS(Cart)= 0.02425434 RMS(Int)= 0.00571080 Iteration 3 RMS(Cart)= 0.00095630 RMS(Int)= 0.00562450 Iteration 4 RMS(Cart)= 0.00000386 RMS(Int)= 0.00562450 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00562450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90135 0.00413 0.02639 -0.01640 0.00873 2.91008 R2 2.88496 0.00165 0.01076 0.00850 0.01569 2.90065 R3 2.10645 -0.00434 -0.01490 -0.00146 -0.01635 2.09010 R4 2.10797 -0.00438 -0.01256 -0.00635 -0.01891 2.08905 R5 2.87586 -0.00015 -0.01276 0.00794 -0.00208 2.87378 R6 2.11534 -0.00279 -0.00470 -0.01071 -0.01541 2.09993 R7 2.91671 0.00815 0.05001 -0.02978 0.01914 2.93585 R8 2.90211 0.00416 0.02756 -0.01762 0.00874 2.91085 R9 2.87438 -0.00023 -0.01503 0.01210 -0.00007 2.87430 R10 2.11554 -0.00275 -0.00441 -0.01095 -0.01537 2.10018 R11 2.91400 0.00681 0.04584 -0.02977 0.01501 2.92901 R12 2.10652 -0.00433 -0.01478 -0.00157 -0.01635 2.09017 R13 2.10758 -0.00446 -0.01317 -0.00572 -0.01888 2.08870 R14 2.08996 -0.00951 -0.04022 0.01191 -0.02830 2.06166 R15 2.71778 -0.05213 -0.24594 0.05654 -0.18262 2.53516 R16 2.08961 -0.00957 -0.04074 0.01248 -0.02826 2.06136 R17 2.11463 -0.00244 -0.00236 -0.01274 -0.01510 2.09953 R18 2.89400 0.00414 0.02464 0.02285 0.04518 2.93919 R19 2.70338 0.00176 0.00165 0.00736 0.00882 2.71220 R20 2.11439 -0.00212 -0.00272 -0.00977 -0.01248 2.10191 R21 2.69346 -0.00132 -0.01358 0.02310 0.01018 2.70364 R22 3.05787 -0.06137 -0.27734 -0.11396 -0.39182 2.66605 R23 2.69247 0.00019 -0.01511 0.02192 0.00586 2.69833 R24 2.03377 0.00752 0.01807 0.01155 0.02962 2.06339 R25 2.03268 0.00697 0.01639 0.01138 0.02778 2.06046 A1 1.91375 -0.00171 -0.00602 0.01578 0.00911 1.92286 A2 1.91129 0.00052 0.00098 -0.00690 -0.00578 1.90551 A3 1.91237 0.00013 0.00259 -0.00954 -0.00688 1.90549 A4 1.91803 -0.00183 -0.00967 0.00754 -0.00205 1.91597 A5 1.93603 0.00373 0.01798 -0.00931 0.00901 1.94505 A6 1.87188 -0.00082 -0.00585 0.00192 -0.00404 1.86784 A7 1.90682 0.00070 0.00507 0.00383 0.00899 1.91581 A8 1.90185 -0.00533 -0.02426 0.00976 -0.01587 1.88599 A9 1.91714 0.00636 0.02078 -0.03021 -0.00900 1.90814 A10 1.94157 0.00778 0.03669 0.01465 0.05075 1.99232 A11 1.86801 -0.01125 -0.05453 -0.00859 -0.06198 1.80603 A12 1.92821 0.00185 0.01618 0.00953 0.02569 1.95390 A13 1.90794 0.00098 0.00676 0.00249 0.00928 1.91721 A14 1.90145 -0.00547 -0.02491 0.00948 -0.01688 1.88457 A15 1.91628 0.00618 0.01955 -0.02904 -0.00908 1.90720 A16 1.94179 0.00790 0.03701 0.01686 0.05332 1.99511 A17 1.86558 -0.01183 -0.05835 -0.00786 -0.06505 1.80053 A18 1.93054 0.00235 0.01981 0.00704 0.02689 1.95743 A19 1.91378 -0.00187 -0.00595 0.01529 0.00875 1.92253 A20 1.91870 -0.00162 -0.00865 0.00706 -0.00152 1.91718 A21 1.93498 0.00358 0.01637 -0.00733 0.00933 1.94432 A22 1.91057 0.00039 -0.00019 -0.00585 -0.00594 1.90463 A23 1.91370 0.00041 0.00468 -0.01237 -0.00759 1.90611 A24 1.87160 -0.00087 -0.00626 0.00271 -0.00365 1.86795 A25 1.97580 0.00880 0.10006 0.00751 0.07430 2.05011 A26 1.94928 0.00898 0.04856 0.00104 0.04758 1.99687 A27 1.94314 0.00379 0.02892 0.12864 0.12439 2.06753 A28 1.94704 0.00858 0.04510 0.00572 0.04838 1.99542 A29 1.97598 0.00903 0.10022 0.01005 0.07638 2.05236 A30 1.94341 0.00385 0.02925 0.12979 0.12532 2.06873 A31 1.91998 0.00085 0.01434 -0.00138 0.01245 1.93243 A32 1.91437 -0.00156 -0.00506 0.01105 0.00516 1.91953 A33 1.92607 0.00622 0.02362 -0.01558 0.00694 1.93302 A34 1.93281 0.00238 0.01301 0.01628 0.02936 1.96218 A35 1.87952 0.00122 0.00594 0.00028 0.00622 1.88574 A36 1.89068 -0.00913 -0.05171 -0.01117 -0.06242 1.82826 A37 1.90654 -0.00370 -0.01709 0.01768 -0.00013 1.90641 A38 1.91951 0.00090 0.01355 -0.00459 0.00885 1.92835 A39 1.92803 0.00757 0.02663 -0.01475 0.01077 1.93880 A40 1.93032 0.00256 0.00915 0.01957 0.02884 1.95916 A41 1.90399 -0.00709 -0.03125 -0.02233 -0.05258 1.85140 A42 1.87535 -0.00014 -0.00039 0.00387 0.00321 1.87856 A43 1.81479 0.01172 0.05483 0.02855 0.08383 1.89862 A44 1.90988 -0.00347 -0.00193 -0.00555 -0.00862 1.90126 A45 1.86604 0.00800 0.03001 0.01456 0.04369 1.90973 A46 1.88735 -0.00767 -0.05485 0.02653 -0.02833 1.85902 A47 1.89030 -0.00756 -0.05032 0.02039 -0.02939 1.86091 A48 1.93538 0.00086 0.01889 -0.03148 -0.01182 1.92356 A49 1.92513 -0.00170 0.00316 -0.02383 -0.02026 1.90488 A50 1.95639 0.00774 0.05012 -0.00277 0.04636 2.00276 D1 -1.00137 0.01027 0.05809 0.01511 0.07219 -0.92918 D2 -3.12592 0.00361 0.02490 -0.01133 0.01398 -3.11195 D3 1.04274 0.00075 0.00718 -0.01048 -0.00210 1.04064 D4 1.10444 0.00728 0.04300 0.02993 0.07170 1.17614 D5 -1.02011 0.00062 0.00981 0.00349 0.01348 -1.00663 D6 -3.13464 -0.00225 -0.00791 0.00434 -0.00259 -3.13723 D7 -3.13011 0.00667 0.03799 0.02266 0.05957 -3.07054 D8 1.02852 0.00000 0.00480 -0.00378 0.00136 1.02988 D9 -1.08601 -0.00286 -0.01292 -0.00293 -0.01471 -1.10072 D10 0.00174 0.00016 0.00127 -0.00130 0.00000 0.00174 D11 2.10301 -0.00156 -0.00823 0.00554 -0.00278 2.10023 D12 -2.11380 -0.00144 -0.01123 0.00880 -0.00248 -2.11628 D13 -2.09997 0.00174 0.01002 -0.00745 0.00269 -2.09728 D14 0.00130 0.00002 0.00052 -0.00061 -0.00009 0.00121 D15 2.06767 0.00014 -0.00248 0.00266 0.00021 2.06788 D16 2.11627 0.00160 0.01215 -0.00882 0.00341 2.11969 D17 -2.06564 -0.00011 0.00265 -0.00198 0.00064 -2.06501 D18 0.00073 0.00000 -0.00035 0.00128 0.00094 0.00166 D19 -3.05232 0.01573 0.11846 0.15973 0.28228 -2.77004 D20 1.02100 -0.00403 -0.02628 -0.02204 -0.05009 0.97091 D21 -0.95193 0.01447 0.11457 0.18366 0.30207 -0.64986 D22 3.12139 -0.00530 -0.03018 0.00189 -0.03030 3.09109 D23 1.15595 0.01417 0.12215 0.19848 0.32209 1.47804 D24 -1.05391 -0.00560 -0.02259 0.01671 -0.01029 -1.06420 D25 -1.04322 -0.00040 -0.00638 0.01342 0.00584 -1.03738 D26 3.11837 -0.00176 -0.01543 -0.01923 -0.03587 3.08249 D27 1.05116 -0.00680 -0.03907 -0.01206 -0.05228 0.99888 D28 1.02500 -0.00258 -0.02026 -0.00341 -0.02187 1.00313 D29 -1.09660 -0.00394 -0.02931 -0.03606 -0.06358 -1.16018 D30 3.11938 -0.00899 -0.05296 -0.02889 -0.07999 3.03938 D31 3.14135 0.00097 0.00032 0.01465 0.01519 -3.12664 D32 1.01976 -0.00040 -0.00873 -0.01800 -0.02652 0.99323 D33 -1.04745 -0.00544 -0.03237 -0.01083 -0.04293 -1.09039 D34 1.00063 -0.01032 -0.05756 -0.01740 -0.07389 0.92673 D35 -1.10557 -0.00740 -0.04303 -0.03197 -0.07373 -1.17931 D36 3.12895 -0.00681 -0.03807 -0.02462 -0.06157 3.06738 D37 3.12589 -0.00343 -0.02332 0.01077 -0.01295 3.11294 D38 1.01969 -0.00051 -0.00880 -0.00379 -0.01279 1.00690 D39 -1.02897 0.00008 -0.00384 0.00355 -0.00062 -1.02960 D40 -1.04070 -0.00015 -0.00231 0.00739 0.00391 -1.03679 D41 3.13629 0.00277 0.01222 -0.00718 0.00407 3.14035 D42 1.08763 0.00336 0.01718 0.00017 0.01623 1.10386 D43 -1.02237 0.00406 0.02584 0.02576 0.05342 -0.96895 D44 3.05229 -0.01556 -0.11666 -0.16312 -0.28387 2.76843 D45 -3.12312 0.00523 0.02922 0.00162 0.03284 -3.09028 D46 0.95155 -0.01439 -0.11327 -0.18726 -0.30445 0.64710 D47 1.05074 0.00523 0.01944 -0.01188 0.01209 1.06283 D48 -1.15778 -0.01439 -0.12306 -0.20077 -0.32520 -1.48298 D49 -3.11694 0.00200 0.01907 0.02067 0.04103 -3.07590 D50 1.03619 -0.00050 -0.00307 -0.00596 -0.00804 1.02815 D51 -1.04550 0.00789 0.04915 0.01052 0.06112 -0.98439 D52 1.09856 0.00428 0.03379 0.03791 0.06984 1.16840 D53 -1.03150 0.00178 0.01165 0.01128 0.02077 -1.01073 D54 -3.11319 0.01017 0.06387 0.02776 0.08992 -3.02327 D55 -1.01791 0.00068 0.01308 0.01818 0.03110 -0.98681 D56 3.13522 -0.00182 -0.00906 -0.00844 -0.01797 3.11724 D57 1.05353 0.00656 0.04316 0.00804 0.05118 1.10471 D58 0.00112 -0.00007 0.00033 -0.00238 -0.00208 -0.00096 D59 2.22732 0.02192 0.18258 0.11930 0.31157 2.53889 D60 -2.22642 -0.02210 -0.18418 -0.11660 -0.31042 -2.53684 D61 -0.00022 -0.00011 -0.00192 0.00508 0.00323 0.00302 D62 0.00408 0.00048 0.00506 -0.00375 0.00133 0.00540 D63 2.11912 0.00081 0.01668 0.01447 0.03133 2.15045 D64 -2.10503 -0.00217 0.00253 0.01717 0.01945 -2.08559 D65 -2.11831 -0.00110 -0.01794 -0.02000 -0.03822 -2.15653 D66 -0.00327 -0.00077 -0.00632 -0.00178 -0.00821 -0.01148 D67 2.05577 -0.00375 -0.02047 0.00092 -0.02010 2.03567 D68 2.10738 0.00156 -0.00135 -0.02296 -0.02409 2.08329 D69 -2.06076 0.00189 0.01027 -0.00474 0.00591 -2.05485 D70 -0.00173 -0.00109 -0.00388 -0.00204 -0.00597 -0.00770 D71 2.26987 -0.00564 -0.03119 -0.01546 -0.04660 2.22327 D72 -1.91735 -0.00023 0.00306 -0.02605 -0.02330 -1.94065 D73 0.17387 -0.00179 -0.00718 -0.01272 -0.01937 0.15450 D74 -2.24202 0.00388 0.02144 0.00713 0.02876 -2.21326 D75 -0.14611 -0.00050 -0.00269 0.00572 0.00255 -0.14355 D76 1.94719 -0.00150 -0.00972 0.01886 0.00958 1.95677 D77 0.25176 0.00124 0.00538 -0.01023 -0.00449 0.24727 D78 -1.83319 -0.00005 -0.00475 0.00476 0.00145 -1.83174 D79 2.32619 -0.00040 -0.00064 -0.01959 -0.02100 2.30520 D80 -0.26069 -0.00087 -0.00505 0.01172 0.00708 -0.25360 D81 1.79299 -0.00490 -0.04293 0.03506 -0.00795 1.78504 D82 -2.31237 0.00445 0.03590 -0.00822 0.02855 -2.28382 Item Value Threshold Converged? Maximum Force 0.061366 0.000450 NO RMS Force 0.008771 0.000300 NO Maximum Displacement 0.304299 0.001800 NO RMS Displacement 0.066100 0.001200 NO Predicted change in Energy=-7.121372D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.008796 0.056789 1.647565 2 6 0 3.030810 1.072260 1.103737 3 6 0 0.628915 1.746826 0.383573 4 6 0 0.588716 0.456088 1.223257 5 1 0 2.249021 -0.947788 1.252054 6 1 0 2.101491 0.002036 2.747790 7 1 0 0.134884 -0.353609 0.621742 8 1 0 -0.065190 0.613041 2.100435 9 6 0 2.847231 1.233138 -0.397281 10 1 0 3.690860 1.623539 -0.968353 11 6 0 1.606663 1.582309 -0.769870 12 1 0 1.487327 2.240908 -1.631206 13 1 0 -0.410697 1.985613 0.071609 14 1 0 4.045810 0.733908 1.403971 15 6 0 1.262784 2.884442 1.224070 16 1 0 1.242169 3.844428 0.665161 17 6 0 2.700335 2.483792 1.662299 18 1 0 3.463043 3.222194 1.330314 19 8 0 2.692468 2.482306 3.092982 20 8 0 0.544503 3.069822 2.452732 21 6 0 1.467492 3.019931 3.541073 22 1 0 1.683638 4.028619 3.898945 23 1 0 1.086957 2.337519 4.301580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539950 0.000000 3 C 2.521502 2.596685 0.000000 4 C 1.534960 2.521463 1.540353 0.000000 5 H 1.106034 2.171126 3.261893 2.174467 0.000000 6 H 1.105479 2.170696 3.286684 2.195188 1.777964 7 H 2.175381 3.263711 2.170857 1.106072 2.284713 8 H 2.194521 3.284738 2.171374 1.105291 2.917449 9 C 2.503631 1.520736 2.407183 2.886319 2.799035 10 H 3.482395 2.243464 3.349389 3.973586 3.690640 11 C 2.886679 2.408059 1.521016 2.505424 3.301846 12 H 3.973996 3.350820 2.245067 3.484400 4.365907 13 H 3.472455 3.707219 1.111366 2.159761 4.131874 14 H 2.160384 1.111237 3.707072 3.472944 2.465691 15 C 2.954912 2.534639 1.549966 2.520172 3.957199 16 H 3.987361 3.328138 2.203476 3.495614 4.931889 17 C 2.523646 1.553585 2.543430 2.960283 3.485359 18 H 3.497896 2.204627 3.332463 3.990558 4.343814 19 O 2.905129 2.461666 3.484261 3.468025 3.918062 20 O 3.445405 3.462912 2.457409 2.888800 4.526389 21 C 3.557891 3.489697 3.506253 3.566203 4.646847 22 H 4.577103 4.285804 4.321672 4.595773 5.664831 23 H 3.618745 3.950398 3.988671 3.641991 4.630685 6 7 8 9 10 6 H 0.000000 7 H 2.917894 0.000000 8 H 2.342413 1.777914 0.000000 9 C 3.458787 3.303483 3.886554 0.000000 10 H 4.354891 4.368350 4.954440 1.090984 0.000000 11 C 3.887936 2.801874 3.460235 1.341548 2.094032 12 H 4.956344 3.692749 4.357225 2.094638 2.382452 13 H 4.172243 2.464197 2.473755 3.376413 4.246809 14 H 2.474240 4.133996 4.171330 2.220435 2.558388 15 C 3.366513 3.481369 2.773228 2.804648 3.506015 16 H 4.454184 4.341830 3.769756 3.244047 3.687385 17 C 2.774169 3.964233 3.367462 2.414039 2.939644 18 H 3.772596 4.936100 4.455243 2.705578 2.809176 19 O 2.572965 4.548701 3.476201 3.710297 4.269509 20 O 3.452909 3.903869 2.555701 4.098601 4.867763 21 C 3.184170 4.656083 3.196508 4.539486 5.218064 22 H 4.208696 5.687057 4.237830 5.256064 5.788259 23 H 2.982956 4.657234 3.024286 5.137851 5.921340 11 12 13 14 15 11 C 0.000000 12 H 1.090822 0.000000 13 H 2.222720 2.562664 0.000000 14 H 3.375619 4.246079 4.816888 0.000000 15 C 2.406159 2.935499 2.221846 3.521703 0.000000 16 H 2.703582 2.811527 2.557238 4.252244 1.111026 17 C 2.815002 3.518176 3.529447 2.222416 1.555351 18 H 3.247483 3.692828 4.256681 2.556680 2.228565 19 O 4.112249 4.881454 4.359476 2.782300 2.387162 20 O 3.704867 4.272536 2.785258 4.337689 1.435236 21 C 4.546466 5.230654 4.078552 4.054730 2.329971 22 H 5.271450 5.815240 4.817532 4.760239 2.939594 23 H 5.153644 5.947065 4.501051 4.441005 3.130672 16 17 18 19 20 16 H 0.000000 17 C 2.229768 0.000000 18 H 2.400393 1.112284 0.000000 19 O 3.138958 1.430705 2.061120 0.000000 20 O 2.069338 2.369773 3.130641 2.317077 0.000000 21 C 3.000239 2.310224 2.985061 1.410813 1.427895 22 H 3.268972 2.902197 3.227145 2.014546 2.075681 23 H 3.939341 3.096803 3.906002 2.014780 2.061253 21 22 23 21 C 0.000000 22 H 1.091899 0.000000 23 H 1.090350 1.837922 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 0.775065 0.757596 1.456053 2 6 0 0.806043 1.301618 0.015732 3 6 0 0.835810 -1.294792 -0.007498 4 6 0 0.791165 -0.777221 1.442610 5 1 0 1.656478 1.136298 2.006515 6 1 0 -0.121122 1.147846 1.972423 7 1 0 1.679424 -1.148220 1.987358 8 1 0 -0.097509 -1.194346 1.950483 9 6 0 1.978372 0.693848 -0.738521 10 1 0 2.340653 1.226479 -1.619033 11 6 0 1.993884 -0.647548 -0.751426 12 1 0 2.370573 -1.155691 -1.640128 13 1 0 0.876589 -2.404916 0.025615 14 1 0 0.824673 2.411514 0.067042 15 6 0 -0.408619 -0.778256 -0.773645 16 1 0 -0.435925 -1.192856 -1.804052 17 6 0 -0.434154 0.776816 -0.758943 18 1 0 -0.463602 1.207294 -1.784124 19 8 0 -1.648103 1.146924 -0.098441 20 8 0 -1.616500 -1.169929 -0.104676 21 6 0 -2.425535 -0.012417 0.106302 22 1 0 -3.233398 0.022037 -0.627465 23 1 0 -2.752198 0.010743 1.146310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949707 1.1749384 1.0794466 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 389.3215517945 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\xlt15\Desktop\EX 2\exo\xlt15exoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.002195 0.004862 -0.011087 Ang= 1.41 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) = -0.837617021115E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9978 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 0.000563874 -0.004674269 0.000715956 2 6 0.005276343 -0.014643382 -0.001124553 3 6 -0.009613223 -0.011153947 -0.006219892 4 6 -0.002921692 -0.003783713 -0.000661427 5 1 0.000517549 -0.000297541 0.001201395 6 1 -0.001026592 0.000206724 0.000329356 7 1 -0.001031388 0.000120187 0.000778791 8 1 0.000549881 -0.000140745 0.000892812 9 6 0.009768977 0.029103485 0.010439549 10 1 0.005171420 -0.022326467 -0.003612570 11 6 0.001486993 0.030571408 0.007869221 12 1 -0.012556093 -0.017265792 -0.008778412 13 1 0.002846748 0.003506521 -0.001755310 14 1 0.000572781 0.003955137 -0.002287568 15 6 0.001459501 0.004296290 -0.005076403 16 1 -0.002442559 0.000418344 0.003906531 17 6 0.008380408 0.000698472 -0.012738281 18 1 -0.000116689 -0.000445401 0.004345359 19 8 0.018209518 -0.009515944 -0.006348653 20 8 -0.008611141 0.002463255 -0.002138762 21 6 -0.006845997 0.004252714 0.014819308 22 1 -0.003684864 0.007622320 0.001835688 23 1 -0.005953753 -0.002967656 0.003607863 ------------------------------------------------------------------- Cartesian Forces: Max 0.030571408 RMS 0.008513190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025022550 RMS 0.004009728 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= -5.91D-02 DEPred=-7.12D-02 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 8.4853D-01 3.1687D+00 Trust test= 8.30D-01 RLast= 1.06D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00492 0.00674 0.00752 0.00971 0.01150 Eigenvalues --- 0.01590 0.02060 0.02972 0.03293 0.03649 Eigenvalues --- 0.04274 0.04477 0.04581 0.05052 0.05079 Eigenvalues --- 0.05135 0.05164 0.05621 0.06703 0.06788 Eigenvalues --- 0.07629 0.07773 0.07968 0.07986 0.08150 Eigenvalues --- 0.08656 0.08838 0.09814 0.09982 0.10700 Eigenvalues --- 0.11627 0.11728 0.12042 0.12107 0.13728 Eigenvalues --- 0.16769 0.19158 0.19473 0.21996 0.24640 Eigenvalues --- 0.25845 0.27052 0.27304 0.27692 0.29487 Eigenvalues --- 0.29838 0.30287 0.31015 0.31461 0.31498 Eigenvalues --- 0.31542 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31658 0.33652 0.37230 0.37423 Eigenvalues --- 0.37854 0.39552 0.42998 RFO step: Lambda=-2.81772904D-02 EMin= 4.91644313D-03 Quartic linear search produced a step of 0.15051. Iteration 1 RMS(Cart)= 0.04889896 RMS(Int)= 0.01699897 Iteration 2 RMS(Cart)= 0.01363851 RMS(Int)= 0.00368435 Iteration 3 RMS(Cart)= 0.00045941 RMS(Int)= 0.00364915 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00364915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91008 0.00459 0.00131 0.01375 0.01439 2.92448 R2 2.90065 0.00196 0.00236 0.00716 0.00753 2.90818 R3 2.09010 -0.00005 -0.00246 0.00256 0.00010 2.09020 R4 2.08905 0.00023 -0.00285 0.00375 0.00091 2.08996 R5 2.87378 -0.00152 -0.00031 -0.00801 -0.00665 2.86712 R6 2.09993 -0.00130 -0.00232 -0.00125 -0.00357 2.09636 R7 2.93585 0.00385 0.00288 0.01092 0.01314 2.94899 R8 2.91085 0.00449 0.00132 0.01340 0.01398 2.92483 R9 2.87430 -0.00094 -0.00001 -0.00695 -0.00527 2.86903 R10 2.10018 -0.00142 -0.00231 -0.00160 -0.00391 2.09626 R11 2.92901 0.00596 0.00226 0.01658 0.01811 2.94712 R12 2.09017 -0.00009 -0.00246 0.00244 -0.00002 2.09015 R13 2.08870 0.00036 -0.00284 0.00413 0.00129 2.08999 R14 2.06166 -0.00210 -0.00426 -0.00130 -0.00556 2.05610 R15 2.53516 0.01602 -0.02749 0.06915 0.04570 2.58086 R16 2.06136 -0.00212 -0.00425 -0.00136 -0.00561 2.05575 R17 2.09953 -0.00156 -0.00227 -0.00205 -0.00432 2.09522 R18 2.93919 0.01055 0.00680 0.03222 0.03731 2.97650 R19 2.71220 0.00730 0.00133 0.01574 0.01714 2.72934 R20 2.10191 -0.00167 -0.00188 -0.00279 -0.00467 2.09724 R21 2.70364 0.00654 0.00153 0.01349 0.01513 2.71877 R22 2.66605 0.02502 -0.05897 0.18044 0.12121 2.78726 R23 2.69833 0.00791 0.00088 0.01555 0.01614 2.71447 R24 2.06339 0.00691 0.00446 0.01218 0.01664 2.08003 R25 2.06046 0.00645 0.00418 0.01135 0.01553 2.07599 A1 1.92286 0.00133 0.00137 0.00698 0.00813 1.93099 A2 1.90551 -0.00047 -0.00087 0.00095 0.00012 1.90563 A3 1.90549 0.00012 -0.00104 0.00153 0.00058 1.90606 A4 1.91597 -0.00029 -0.00031 0.00250 0.00244 1.91842 A5 1.94505 -0.00072 0.00136 -0.00941 -0.00820 1.93684 A6 1.86784 -0.00001 -0.00061 -0.00269 -0.00334 1.86450 A7 1.91581 0.00097 0.00135 -0.00054 0.00164 1.91745 A8 1.88599 0.00026 -0.00239 0.00950 0.00671 1.89270 A9 1.90814 -0.00169 -0.00135 -0.01284 -0.01404 1.89410 A10 1.99232 -0.00063 0.00764 -0.00983 -0.00332 1.98900 A11 1.80603 -0.00024 -0.00933 0.00240 -0.00599 1.80005 A12 1.95390 0.00124 0.00387 0.01023 0.01366 1.96756 A13 1.91721 0.00049 0.00140 -0.00231 -0.00003 1.91718 A14 1.88457 0.00053 -0.00254 0.01051 0.00758 1.89215 A15 1.90720 -0.00128 -0.00137 -0.01252 -0.01377 1.89343 A16 1.99511 -0.00083 0.00802 -0.01259 -0.00571 1.98939 A17 1.80053 0.00041 -0.00979 0.00868 -0.00016 1.80037 A18 1.95743 0.00061 0.00405 0.00725 0.01089 1.96832 A19 1.92253 0.00129 0.00132 0.00686 0.00787 1.93040 A20 1.91718 -0.00065 -0.00023 0.00147 0.00152 1.91870 A21 1.94432 -0.00034 0.00140 -0.00855 -0.00728 1.93704 A22 1.90463 -0.00005 -0.00089 0.00253 0.00168 1.90631 A23 1.90611 -0.00029 -0.00114 0.00015 -0.00088 1.90523 A24 1.86795 0.00000 -0.00055 -0.00254 -0.00315 1.86480 A25 2.05011 0.00144 0.01118 0.05542 0.04402 2.09413 A26 1.99687 -0.00087 0.00716 -0.00261 0.00292 1.99978 A27 2.06753 0.00558 0.01872 0.07634 0.07373 2.14126 A28 1.99542 -0.00019 0.00728 -0.00070 0.00489 2.00031 A29 2.05236 0.00094 0.01150 0.05322 0.04205 2.09441 A30 2.06873 0.00535 0.01886 0.07513 0.07258 2.14131 A31 1.93243 0.00207 0.00187 0.01281 0.01455 1.94698 A32 1.91953 -0.00185 0.00078 -0.00431 -0.00373 1.91580 A33 1.93302 -0.00201 0.00105 -0.01994 -0.01910 1.91392 A34 1.96218 0.00078 0.00442 0.00361 0.00825 1.97042 A35 1.88574 -0.00190 0.00094 -0.02139 -0.02051 1.86523 A36 1.82826 0.00285 -0.00940 0.02877 0.01938 1.84764 A37 1.90641 0.00126 -0.00002 0.00896 0.00853 1.91494 A38 1.92835 0.00125 0.00133 0.01461 0.01577 1.94412 A39 1.93880 -0.00160 0.00162 -0.01780 -0.01633 1.92247 A40 1.95916 0.00071 0.00434 0.00688 0.01119 1.97035 A41 1.85140 -0.00149 -0.00791 -0.00215 -0.00999 1.84141 A42 1.87856 -0.00030 0.00048 -0.01207 -0.01154 1.86701 A43 1.89862 0.00168 0.01262 -0.00653 0.00620 1.90482 A44 1.90126 0.00282 -0.00130 0.01409 0.01284 1.91410 A45 1.90973 -0.00583 0.00658 -0.03219 -0.02593 1.88381 A46 1.85902 0.00605 -0.00426 0.04051 0.03601 1.89504 A47 1.86091 0.00502 -0.00442 0.03371 0.02896 1.88987 A48 1.92356 -0.00293 -0.00178 -0.02068 -0.02223 1.90133 A49 1.90488 -0.00185 -0.00305 -0.01384 -0.01682 1.88806 A50 2.00276 -0.00038 0.00698 -0.00627 -0.00024 2.00252 D1 -0.92918 0.00081 0.01087 0.00286 0.01242 -0.91676 D2 -3.11195 0.00080 0.00210 0.00911 0.01097 -3.10098 D3 1.04064 0.00014 -0.00032 -0.00148 -0.00128 1.03936 D4 1.17614 0.00098 0.01079 0.01088 0.02061 1.19675 D5 -1.00663 0.00096 0.00203 0.01713 0.01917 -0.98746 D6 -3.13723 0.00031 -0.00039 0.00654 0.00692 -3.13031 D7 -3.07054 0.00077 0.00897 0.00906 0.01700 -3.05354 D8 1.02988 0.00075 0.00020 0.01531 0.01555 1.04543 D9 -1.10072 0.00010 -0.00221 0.00471 0.00330 -1.09742 D10 0.00174 -0.00030 0.00000 -0.00196 -0.00195 -0.00021 D11 2.10023 0.00003 -0.00042 0.00643 0.00614 2.10637 D12 -2.11628 -0.00059 -0.00037 -0.00111 -0.00130 -2.11759 D13 -2.09728 -0.00037 0.00041 -0.00913 -0.00885 -2.10613 D14 0.00121 -0.00003 -0.00001 -0.00074 -0.00076 0.00045 D15 2.06788 -0.00066 0.00003 -0.00828 -0.00820 2.05968 D16 2.11969 0.00027 0.00051 -0.00155 -0.00120 2.11849 D17 -2.06501 0.00061 0.00010 0.00684 0.00689 -2.05812 D18 0.00166 -0.00002 0.00014 -0.00070 -0.00055 0.00111 D19 -2.77004 0.00959 0.04249 0.22231 0.26545 -2.50459 D20 0.97091 -0.00204 -0.00754 -0.00755 -0.01475 0.95616 D21 -0.64986 0.01021 0.04546 0.22740 0.27307 -0.37679 D22 3.09109 -0.00142 -0.00456 -0.00246 -0.00713 3.08396 D23 1.47804 0.01122 0.04848 0.23611 0.28397 1.76201 D24 -1.06420 -0.00041 -0.00155 0.00625 0.00377 -1.06043 D25 -1.03738 0.00111 0.00088 0.00837 0.00883 -1.02855 D26 3.08249 -0.00149 -0.00540 -0.01627 -0.02254 3.05995 D27 0.99888 -0.00089 -0.00787 0.00079 -0.00771 0.99117 D28 1.00313 0.00135 -0.00329 0.00325 0.00156 1.00468 D29 -1.16018 -0.00125 -0.00957 -0.02139 -0.02982 -1.19000 D30 3.03938 -0.00065 -0.01204 -0.00433 -0.01498 3.02440 D31 -3.12664 0.00111 0.00229 -0.00147 0.00122 -3.12543 D32 0.99323 -0.00148 -0.00399 -0.02611 -0.03016 0.96308 D33 -1.09039 -0.00088 -0.00646 -0.00905 -0.01532 -1.10571 D34 0.92673 -0.00078 -0.01112 -0.00084 -0.01063 0.91610 D35 -1.17931 -0.00074 -0.01110 -0.00850 -0.01852 -1.19783 D36 3.06738 -0.00056 -0.00927 -0.00696 -0.01519 3.05219 D37 3.11294 -0.00114 -0.00195 -0.01099 -0.01269 3.10025 D38 1.00690 -0.00111 -0.00192 -0.01865 -0.02058 0.98632 D39 -1.02960 -0.00092 -0.00009 -0.01711 -0.01725 -1.04685 D40 -1.03679 -0.00084 0.00059 -0.00321 -0.00312 -1.03991 D41 3.14035 -0.00080 0.00061 -0.01087 -0.01101 3.12934 D42 1.10386 -0.00062 0.00244 -0.00933 -0.00768 1.09618 D43 -0.96895 0.00180 0.00804 0.00609 0.01379 -0.95516 D44 2.76843 -0.00975 -0.04272 -0.22234 -0.26566 2.50277 D45 -3.09028 0.00133 0.00494 0.00296 0.00796 -3.08232 D46 0.64710 -0.01022 -0.04582 -0.22547 -0.27149 0.37561 D47 1.06283 0.00076 0.00182 -0.00483 -0.00213 1.06070 D48 -1.48298 -0.01079 -0.04895 -0.23326 -0.28158 -1.76456 D49 -3.07590 0.00126 0.00618 0.01499 0.02196 -3.05394 D50 1.02815 0.00012 -0.00121 0.00439 0.00360 1.03175 D51 -0.98439 -0.00108 0.00920 -0.01648 -0.00670 -0.99109 D52 1.16840 0.00105 0.01051 0.01870 0.02804 1.19645 D53 -1.01073 -0.00009 0.00313 0.00811 0.00968 -1.00105 D54 -3.02327 -0.00129 0.01353 -0.01276 -0.00062 -3.02388 D55 -0.98681 0.00146 0.00468 0.02439 0.02907 -0.95774 D56 3.11724 0.00032 -0.00270 0.01380 0.01071 3.12795 D57 1.10471 -0.00088 0.00770 -0.00708 0.00041 1.10511 D58 -0.00096 0.00016 -0.00031 0.00066 0.00031 -0.00065 D59 2.53889 0.01020 0.04689 0.22308 0.27621 2.81510 D60 -2.53684 -0.01005 -0.04672 -0.22364 -0.27661 -2.81345 D61 0.00302 -0.00001 0.00049 -0.00122 -0.00071 0.00230 D62 0.00540 -0.00063 0.00020 -0.00756 -0.00743 -0.00202 D63 2.15045 0.00234 0.00472 0.02217 0.02714 2.17759 D64 -2.08559 0.00145 0.00293 0.00999 0.01305 -2.07253 D65 -2.15653 -0.00249 -0.00575 -0.02355 -0.02957 -2.18610 D66 -0.01148 0.00048 -0.00124 0.00618 0.00500 -0.00648 D67 2.03567 -0.00042 -0.00303 -0.00600 -0.00909 2.02658 D68 2.08329 -0.00233 -0.00363 -0.01702 -0.02096 2.06233 D69 -2.05485 0.00064 0.00089 0.01270 0.01361 -2.04124 D70 -0.00770 -0.00025 -0.00090 0.00053 -0.00048 -0.00818 D71 2.22327 -0.00052 -0.00701 0.00405 -0.00338 2.21989 D72 -1.94065 -0.00043 -0.00351 -0.00615 -0.00968 -1.95033 D73 0.15450 0.00105 -0.00292 0.00271 -0.00021 0.15429 D74 -2.21326 0.00062 0.00433 0.00678 0.01122 -2.20204 D75 -0.14355 0.00038 0.00038 0.00666 0.00699 -0.13657 D76 1.95677 0.00025 0.00144 0.00729 0.00887 1.96564 D77 0.24727 -0.00056 -0.00068 -0.01019 -0.01075 0.23652 D78 -1.83174 0.00260 0.00022 0.00859 0.00970 -1.82204 D79 2.30520 -0.00302 -0.00316 -0.02467 -0.02859 2.27660 D80 -0.25360 0.00052 0.00107 0.01037 0.01129 -0.24231 D81 1.78504 0.00271 -0.00120 0.02851 0.02716 1.81220 D82 -2.28382 -0.00119 0.00430 -0.00418 0.00025 -2.28357 Item Value Threshold Converged? Maximum Force 0.025023 0.000450 NO RMS Force 0.004010 0.000300 NO Maximum Displacement 0.406910 0.001800 NO RMS Displacement 0.060209 0.001200 NO Predicted change in Energy=-2.536760D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027615 0.080310 1.637152 2 6 0 3.064250 1.090687 1.089895 3 6 0 0.629978 1.785146 0.379995 4 6 0 0.602596 0.486494 1.221597 5 1 0 2.261179 -0.927724 1.246336 6 1 0 2.118579 0.025899 2.738021 7 1 0 0.137930 -0.322642 0.627668 8 1 0 -0.039407 0.642202 2.108594 9 6 0 2.869946 1.270406 -0.404056 10 1 0 3.733107 1.408211 -1.051977 11 6 0 1.605603 1.631616 -0.773085 12 1 0 1.380545 2.078226 -1.739167 13 1 0 -0.407262 2.020304 0.064767 14 1 0 4.078281 0.741502 1.373550 15 6 0 1.271344 2.917719 1.239138 16 1 0 1.235205 3.895148 0.716996 17 6 0 2.730479 2.503133 1.663373 18 1 0 3.495078 3.251150 1.367493 19 8 0 2.716247 2.463428 3.101467 20 8 0 0.531336 3.072329 2.469790 21 6 0 1.430882 2.999412 3.587309 22 1 0 1.599294 4.014886 3.977183 23 1 0 1.015223 2.290267 4.316139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547567 0.000000 3 C 2.537774 2.629051 0.000000 4 C 1.538945 2.538136 1.547753 0.000000 5 H 1.106085 2.177931 3.281925 2.179799 0.000000 6 H 1.105960 2.178161 3.297145 2.193147 1.776192 7 H 2.179986 3.282454 2.178584 1.106059 2.292827 8 H 2.193299 3.297207 2.177717 1.105973 2.915622 9 C 2.508461 1.517215 2.428405 2.897955 2.815345 10 H 3.450136 2.266232 3.438319 3.977286 3.592410 11 C 2.897220 2.427128 1.518226 2.509199 3.325366 12 H 3.976166 3.437104 2.267178 3.450353 4.327179 13 H 3.487779 3.737174 1.109295 2.170401 4.148199 14 H 2.170689 1.109347 3.737264 3.488339 2.470701 15 C 2.963317 2.564143 1.559550 2.521584 3.970801 16 H 4.003447 3.368896 2.220805 3.503390 4.959125 17 C 2.522851 1.560540 2.564112 2.964774 3.487829 18 H 3.504338 2.220422 3.366469 4.003881 4.358919 19 O 2.880569 2.460070 3.495567 3.451043 3.892109 20 O 3.447364 3.499524 2.456381 2.872213 4.526547 21 C 3.560949 3.542344 3.521754 3.549283 4.646714 22 H 4.597835 4.362736 4.341782 4.586525 5.685509 23 H 3.617433 4.005765 3.987078 3.605558 4.618611 6 7 8 9 10 6 H 0.000000 7 H 2.915140 0.000000 8 H 2.330861 1.776377 0.000000 9 C 3.462080 3.326585 3.895174 0.000000 10 H 4.345293 4.329244 4.980747 1.088044 0.000000 11 C 3.894783 2.816966 3.462523 1.365730 2.157305 12 H 4.980155 3.593072 4.345537 2.157176 2.540806 13 H 4.183756 2.470524 2.492330 3.394442 4.331793 14 H 2.492850 4.149110 4.183959 2.213525 2.539061 15 C 3.365573 3.486899 2.766225 2.822986 3.686204 16 H 4.453760 4.359099 3.760696 3.289134 3.943809 17 C 2.768751 3.972279 3.366535 2.411085 3.094713 18 H 3.765015 4.958808 4.455157 2.729931 3.050725 19 O 2.535911 4.530958 3.449100 3.706159 4.404382 20 O 3.445581 3.882527 2.522246 4.120074 5.042169 21 C 3.167964 4.633276 3.147187 4.581633 5.418038 22 H 4.209180 5.671771 4.189506 5.323718 6.053129 23 H 2.972409 4.604537 2.949851 5.173041 6.081249 11 12 13 14 15 11 C 0.000000 12 H 1.087854 0.000000 13 H 2.214655 2.540430 0.000000 14 H 3.393300 4.330544 4.844414 0.000000 15 C 2.411396 3.096283 2.236565 3.554277 0.000000 16 H 2.735162 3.058605 2.576459 4.296467 1.108741 17 C 2.821563 3.685125 3.554446 2.236943 1.575097 18 H 3.282542 3.936793 4.294221 2.576528 2.252253 19 O 4.115531 5.036290 4.378838 2.793897 2.400499 20 O 3.707552 4.407347 2.787806 4.383528 1.444307 21 C 4.573230 5.405781 4.092155 4.124028 2.355003 22 H 5.314608 6.039467 4.828212 4.862029 2.967865 23 H 5.165518 6.070021 4.491160 4.521043 3.150751 16 17 18 19 20 16 H 0.000000 17 C 2.251484 0.000000 18 H 2.438218 1.109813 0.000000 19 O 3.151034 1.438712 2.057607 0.000000 20 O 2.060279 2.410502 3.167144 2.354488 0.000000 21 C 3.013193 2.374189 3.041687 1.474953 1.436437 22 H 3.282639 2.986418 3.314780 2.102733 2.073929 23 H 3.946881 3.166162 3.970830 2.097355 2.062711 21 22 23 21 C 0.000000 22 H 1.100705 0.000000 23 H 1.098568 1.852118 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 0.756943 0.753560 1.454627 2 6 0 0.834320 1.311782 0.013320 3 6 0 0.814463 -1.317078 -0.011473 4 6 0 0.745479 -0.785276 1.440412 5 1 0 1.626282 1.118568 2.032936 6 1 0 -0.147708 1.151597 1.950934 7 1 0 1.608835 -1.174098 2.012077 8 1 0 -0.165561 -1.179087 1.928363 9 6 0 2.000539 0.679088 -0.722596 10 1 0 2.584167 1.269215 -1.426135 11 6 0 1.990235 -0.686537 -0.736034 12 1 0 2.566506 -1.271420 -1.449651 13 1 0 0.847533 -2.425358 0.022541 14 1 0 0.883113 2.418714 0.067819 15 6 0 -0.418834 -0.773654 -0.796243 16 1 0 -0.468657 -1.196290 -1.820060 17 6 0 -0.406678 0.801344 -0.783337 18 1 0 -0.443267 1.241723 -1.801380 19 8 0 -1.619432 1.189845 -0.113869 20 8 0 -1.634697 -1.164580 -0.121797 21 6 0 -2.452087 -0.006603 0.111257 22 1 0 -3.278539 -0.000532 -0.615716 23 1 0 -2.765956 -0.014907 1.164001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9702259 1.1687340 1.0639053 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 387.5802123558 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\xlt15\Desktop\EX 2\exo\xlt15exoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.000294 0.007068 0.006330 Ang= -1.09 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) = -0.102197209520 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9973 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 0.000746848 -0.002475944 -0.002035732 2 6 -0.003331769 -0.003311588 -0.001393504 3 6 0.001717603 -0.004890337 -0.000621636 4 6 -0.000639218 -0.001946791 -0.002469109 5 1 0.000284498 0.000396234 0.000868787 6 1 -0.000323386 0.000789215 -0.000082086 7 1 -0.000422160 0.000648096 0.000635292 8 1 0.000649746 0.000385643 0.000210720 9 6 -0.019681501 0.021861543 -0.005326389 10 1 -0.002820905 -0.012376283 0.002025689 11 6 0.026981954 0.008324277 0.008584659 12 1 -0.005101920 -0.011622619 0.001417399 13 1 0.002687764 0.003753646 -0.000564243 14 1 0.000136798 0.004462621 -0.001188393 15 6 0.004231056 -0.002196555 -0.000442994 16 1 -0.000922947 -0.000976132 0.002527241 17 6 -0.005811163 0.000907530 -0.001458348 18 1 -0.001429047 -0.001128698 0.002448752 19 8 -0.017736096 0.008247646 0.007047281 20 8 0.004467704 -0.000177483 0.000424933 21 6 0.012754489 -0.006388313 -0.007058298 22 1 0.001700522 -0.001292668 -0.001575936 23 1 0.001861130 -0.000993042 -0.001974086 ------------------------------------------------------------------- Cartesian Forces: Max 0.026981954 RMS 0.006604807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021235038 RMS 0.003015517 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= -1.84D-02 DEPred=-2.54D-02 R= 7.27D-01 TightC=F SS= 1.41D+00 RLast= 8.12D-01 DXNew= 1.4270D+00 2.4349D+00 Trust test= 7.27D-01 RLast= 8.12D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00485 0.00551 0.00748 0.00968 0.01224 Eigenvalues --- 0.01502 0.02023 0.02869 0.03292 0.03656 Eigenvalues --- 0.04204 0.04434 0.04550 0.05042 0.05121 Eigenvalues --- 0.05140 0.05150 0.05625 0.06810 0.06921 Eigenvalues --- 0.07763 0.07839 0.08045 0.08053 0.08154 Eigenvalues --- 0.08826 0.08910 0.09814 0.10094 0.10920 Eigenvalues --- 0.11587 0.11898 0.12101 0.13988 0.15199 Eigenvalues --- 0.16592 0.19156 0.20153 0.22820 0.24749 Eigenvalues --- 0.25789 0.27015 0.27235 0.27678 0.29475 Eigenvalues --- 0.29818 0.30059 0.31143 0.31461 0.31503 Eigenvalues --- 0.31547 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31919 0.35314 0.37230 0.37553 Eigenvalues --- 0.39351 0.39633 0.47983 RFO step: Lambda=-1.44263328D-02 EMin= 4.84528660D-03 Quartic linear search produced a step of 0.35775. Iteration 1 RMS(Cart)= 0.04846533 RMS(Int)= 0.01217173 Iteration 2 RMS(Cart)= 0.00956990 RMS(Int)= 0.00320421 Iteration 3 RMS(Cart)= 0.00022337 RMS(Int)= 0.00319435 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00319435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92448 -0.00175 0.00515 -0.00611 -0.00132 2.92316 R2 2.90818 -0.00445 0.00269 -0.00480 -0.00323 2.90495 R3 2.09020 -0.00061 0.00003 -0.00185 -0.00182 2.08838 R4 2.08996 -0.00015 0.00032 -0.00093 -0.00061 2.08935 R5 2.86712 -0.00136 -0.00238 -0.00548 -0.00638 2.86074 R6 2.09636 -0.00158 -0.00128 -0.00656 -0.00784 2.08852 R7 2.94899 -0.00214 0.00470 -0.01643 -0.01252 2.93647 R8 2.92483 -0.00156 0.00500 -0.00573 -0.00114 2.92369 R9 2.86903 -0.00226 -0.00189 -0.00823 -0.00869 2.86034 R10 2.09626 -0.00156 -0.00140 -0.00649 -0.00789 2.08838 R11 2.94712 -0.00241 0.00648 -0.01651 -0.01082 2.93630 R12 2.09015 -0.00064 -0.00001 -0.00197 -0.00198 2.08817 R13 2.08999 -0.00015 0.00046 -0.00088 -0.00042 2.08957 R14 2.05610 -0.00501 -0.00199 -0.01469 -0.01667 2.03943 R15 2.58086 -0.02124 0.01635 -0.07151 -0.05168 2.52918 R16 2.05575 -0.00497 -0.00201 -0.01447 -0.01647 2.03927 R17 2.09522 -0.00202 -0.00154 -0.00836 -0.00991 2.08531 R18 2.97650 -0.00973 0.01335 -0.04119 -0.02990 2.94660 R19 2.72934 -0.00391 0.00613 -0.01109 -0.00488 2.72446 R20 2.09724 -0.00240 -0.00167 -0.00931 -0.01098 2.08626 R21 2.71877 -0.00120 0.00541 -0.00061 0.00489 2.72366 R22 2.78726 -0.01997 0.04336 -0.11603 -0.07291 2.71435 R23 2.71447 -0.00201 0.00577 -0.00389 0.00165 2.71612 R24 2.08003 -0.00149 0.00595 -0.00440 0.00155 2.08158 R25 2.07599 -0.00137 0.00556 -0.00397 0.00159 2.07758 A1 1.93099 -0.00172 0.00291 -0.01071 -0.00817 1.92281 A2 1.90563 0.00070 0.00004 0.00669 0.00682 1.91245 A3 1.90606 0.00022 0.00021 -0.00434 -0.00410 1.90196 A4 1.91842 0.00046 0.00087 0.00934 0.01075 1.92917 A5 1.93684 0.00065 -0.00293 -0.00378 -0.00713 1.92972 A6 1.86450 -0.00024 -0.00120 0.00345 0.00223 1.86674 A7 1.91745 -0.00106 0.00059 -0.01342 -0.01243 1.90502 A8 1.89270 -0.00046 0.00240 0.01330 0.01572 1.90842 A9 1.89410 0.00163 -0.00502 0.00232 -0.00254 1.89156 A10 1.98900 0.00079 -0.00119 -0.00594 -0.00809 1.98091 A11 1.80005 0.00035 -0.00214 0.02430 0.02359 1.82364 A12 1.96756 -0.00115 0.00489 -0.02074 -0.01664 1.95092 A13 1.91718 -0.00081 -0.00001 -0.01279 -0.01240 1.90478 A14 1.89215 -0.00051 0.00271 0.01317 0.01591 1.90806 A15 1.89343 0.00128 -0.00493 0.00193 -0.00282 1.89061 A16 1.98939 0.00074 -0.00204 -0.00575 -0.00875 1.98064 A17 1.80037 0.00020 -0.00006 0.02296 0.02432 1.82469 A18 1.96832 -0.00082 0.00390 -0.01973 -0.01663 1.95169 A19 1.93040 -0.00151 0.00282 -0.00985 -0.00746 1.92294 A20 1.91870 0.00060 0.00054 0.00969 0.01078 1.92947 A21 1.93704 0.00036 -0.00260 -0.00456 -0.00756 1.92948 A22 1.90631 0.00042 0.00060 0.00583 0.00654 1.91285 A23 1.90523 0.00041 -0.00032 -0.00380 -0.00407 1.90116 A24 1.86480 -0.00023 -0.00113 0.00328 0.00212 1.86692 A25 2.09413 -0.00180 0.01575 -0.00518 -0.00853 2.08560 A26 1.99978 0.00176 0.00104 0.00300 0.00242 2.00221 A27 2.14126 0.00137 0.02638 0.04265 0.05073 2.19198 A28 2.00031 0.00142 0.00175 0.00158 0.00181 2.00212 A29 2.09441 -0.00171 0.01504 -0.00541 -0.00928 2.08513 A30 2.14131 0.00159 0.02597 0.04343 0.05130 2.19261 A31 1.94698 0.00069 0.00520 0.00830 0.01348 1.96046 A32 1.91580 -0.00005 -0.00133 -0.00051 -0.00201 1.91379 A33 1.91392 0.00098 -0.00683 0.00245 -0.00447 1.90944 A34 1.97042 -0.00043 0.00295 0.00239 0.00536 1.97578 A35 1.86523 0.00028 -0.00734 -0.00006 -0.00745 1.85778 A36 1.84764 -0.00152 0.00693 -0.01368 -0.00662 1.84102 A37 1.91494 -0.00111 0.00305 -0.00415 -0.00130 1.91364 A38 1.94412 0.00093 0.00564 0.00713 0.01270 1.95682 A39 1.92247 0.00062 -0.00584 -0.00205 -0.00801 1.91445 A40 1.97035 -0.00050 0.00400 0.00107 0.00497 1.97532 A41 1.84141 0.00064 -0.00357 0.00334 -0.00009 1.84133 A42 1.86701 -0.00056 -0.00413 -0.00569 -0.00978 1.85723 A43 1.90482 0.00013 0.00222 0.00554 0.00772 1.91253 A44 1.91410 -0.00189 0.00459 -0.00740 -0.00287 1.91123 A45 1.88381 0.00276 -0.00928 0.01611 0.00646 1.89027 A46 1.89504 -0.00238 0.01288 -0.00920 0.00364 1.89868 A47 1.88987 -0.00238 0.01036 -0.01098 -0.00067 1.88920 A48 1.90133 0.00016 -0.00795 -0.00147 -0.00931 1.89202 A49 1.88806 0.00008 -0.00602 -0.00102 -0.00697 1.88109 A50 2.00252 0.00189 -0.00009 0.00749 0.00703 2.00955 D1 -0.91676 0.00023 0.00444 -0.01409 -0.01133 -0.92809 D2 -3.10098 0.00026 0.00393 -0.00677 -0.00348 -3.10446 D3 1.03936 0.00095 -0.00046 0.00895 0.00878 1.04814 D4 1.19675 0.00016 0.00737 -0.00493 0.00126 1.19801 D5 -0.98746 0.00020 0.00686 0.00240 0.00910 -0.97836 D6 -3.13031 0.00089 0.00247 0.01811 0.02136 -3.10895 D7 -3.05354 0.00039 0.00608 0.00053 0.00546 -3.04809 D8 1.04543 0.00042 0.00556 0.00785 0.01330 1.05873 D9 -1.09742 0.00111 0.00118 0.02357 0.02556 -1.07186 D10 -0.00021 0.00016 -0.00070 0.00041 -0.00029 -0.00049 D11 2.10637 0.00011 0.00220 0.00766 0.01008 2.11645 D12 -2.11759 0.00043 -0.00047 0.01497 0.01477 -2.10282 D13 -2.10613 0.00009 -0.00317 -0.00713 -0.01052 -2.11665 D14 0.00045 0.00004 -0.00027 0.00012 -0.00016 0.00029 D15 2.05968 0.00036 -0.00293 0.00744 0.00453 2.06421 D16 2.11849 -0.00029 -0.00043 -0.01491 -0.01560 2.10289 D17 -2.05812 -0.00034 0.00247 -0.00767 -0.00523 -2.06335 D18 0.00111 -0.00002 -0.00020 -0.00035 -0.00054 0.00057 D19 -2.50459 0.00634 0.09496 0.16081 0.25394 -2.25065 D20 0.95616 0.00177 -0.00528 0.02247 0.01837 0.97453 D21 -0.37679 0.00550 0.09769 0.16389 0.25946 -0.11733 D22 3.08396 0.00092 -0.00255 0.02554 0.02389 3.10785 D23 1.76201 0.00476 0.10159 0.15150 0.25031 2.01231 D24 -1.06043 0.00018 0.00135 0.01315 0.01473 -1.04569 D25 -1.02855 -0.00172 0.00316 -0.01511 -0.01238 -1.04093 D26 3.05995 -0.00093 -0.00807 -0.01858 -0.02721 3.03274 D27 0.99117 -0.00123 -0.00276 -0.01466 -0.01779 0.97337 D28 1.00468 -0.00206 0.00056 -0.01747 -0.01603 0.98865 D29 -1.19000 -0.00128 -0.01067 -0.02093 -0.03086 -1.22086 D30 3.02440 -0.00157 -0.00536 -0.01701 -0.02144 3.00296 D31 -3.12543 -0.00152 0.00044 -0.02029 -0.01989 3.13787 D32 0.96308 -0.00073 -0.01079 -0.02375 -0.03473 0.92835 D33 -1.10571 -0.00103 -0.00548 -0.01984 -0.02530 -1.13101 D34 0.91610 -0.00010 -0.00380 0.01493 0.01280 0.92890 D35 -1.19783 -0.00017 -0.00663 0.00536 -0.00009 -1.19792 D36 3.05219 -0.00036 -0.00544 0.00029 -0.00401 3.04818 D37 3.10025 -0.00005 -0.00454 0.00817 0.00428 3.10453 D38 0.98632 -0.00012 -0.00736 -0.00140 -0.00861 0.97771 D39 -1.04685 -0.00032 -0.00617 -0.00647 -0.01253 -1.05937 D40 -1.03991 -0.00059 -0.00112 -0.00664 -0.00803 -1.04794 D41 3.12934 -0.00066 -0.00394 -0.01621 -0.02092 3.10842 D42 1.09618 -0.00085 -0.00275 -0.02128 -0.02484 1.07134 D43 -0.95516 -0.00165 0.00493 -0.02297 -0.01922 -0.97439 D44 2.50277 -0.00620 -0.09504 -0.15983 -0.25295 2.24982 D45 -3.08232 -0.00090 0.00285 -0.02648 -0.02457 -3.10689 D46 0.37561 -0.00545 -0.09712 -0.16335 -0.25829 0.11732 D47 1.06070 -0.00043 -0.00076 -0.01453 -0.01554 1.04516 D48 -1.76456 -0.00498 -0.10074 -0.15139 -0.24927 -2.01382 D49 -3.05394 0.00103 0.00786 0.01902 0.02742 -3.02652 D50 1.03175 0.00113 0.00129 0.01024 0.01195 1.04370 D51 -0.99109 0.00242 -0.00240 0.02564 0.02359 -0.96750 D52 1.19645 0.00131 0.01003 0.02150 0.03082 1.22727 D53 -1.00105 0.00140 0.00346 0.01272 0.01535 -0.98569 D54 -3.02388 0.00270 -0.00022 0.02812 0.02699 -2.99689 D55 -0.95774 0.00074 0.01040 0.02442 0.03500 -0.92274 D56 3.12795 0.00083 0.00383 0.01564 0.01954 -3.13570 D57 1.10511 0.00213 0.00015 0.03104 0.03117 1.13629 D58 -0.00065 -0.00003 0.00011 0.00046 0.00056 -0.00009 D59 2.81510 0.00399 0.09881 0.13126 0.23790 3.05300 D60 -2.81345 -0.00410 -0.09896 -0.13202 -0.23875 -3.05220 D61 0.00230 -0.00008 -0.00026 -0.00122 -0.00141 0.00089 D62 -0.00202 0.00021 -0.00266 0.00256 -0.00011 -0.00213 D63 2.17759 0.00022 0.00971 0.00949 0.01928 2.19687 D64 -2.07253 -0.00031 0.00467 0.00523 0.01003 -2.06250 D65 -2.18610 -0.00033 -0.01058 -0.00969 -0.02032 -2.20642 D66 -0.00648 -0.00032 0.00179 -0.00276 -0.00093 -0.00741 D67 2.02658 -0.00086 -0.00325 -0.00702 -0.01018 2.01640 D68 2.06233 0.00049 -0.00750 -0.00248 -0.01007 2.05225 D69 -2.04124 0.00050 0.00487 0.00445 0.00931 -2.03193 D70 -0.00818 -0.00003 -0.00017 0.00019 0.00007 -0.00811 D71 2.21989 -0.00132 -0.00121 -0.02000 -0.02129 2.19861 D72 -1.95033 0.00022 -0.00346 -0.00865 -0.01205 -1.96239 D73 0.15429 -0.00092 -0.00008 -0.01301 -0.01299 0.14130 D74 -2.20204 0.00056 0.00401 0.01004 0.01414 -2.18790 D75 -0.13657 -0.00007 0.00250 0.00597 0.00849 -0.12808 D76 1.96564 -0.00059 0.00317 0.00608 0.00932 1.97497 D77 0.23652 -0.00022 -0.00385 -0.01262 -0.01645 0.22008 D78 -1.82204 -0.00063 0.00347 -0.01476 -0.01095 -1.83299 D79 2.27660 0.00008 -0.01023 -0.01104 -0.02157 2.25503 D80 -0.24231 0.00020 0.00404 0.01276 0.01679 -0.22552 D81 1.81220 -0.00101 0.00972 0.00999 0.01960 1.83180 D82 -2.28357 0.00149 0.00009 0.01766 0.01786 -2.26571 Item Value Threshold Converged? Maximum Force 0.021235 0.000450 NO RMS Force 0.003016 0.000300 NO Maximum Displacement 0.388292 0.001800 NO RMS Displacement 0.056518 0.001200 NO Predicted change in Energy=-9.476646D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.036926 0.114980 1.626872 2 6 0 3.063367 1.137269 1.084519 3 6 0 0.653296 1.821732 0.373891 4 6 0 0.614288 0.518690 1.207097 5 1 0 2.281959 -0.893205 1.246324 6 1 0 2.119475 0.072633 2.728610 7 1 0 0.141530 -0.285758 0.615138 8 1 0 -0.021707 0.680857 2.096983 9 6 0 2.864541 1.296649 -0.407719 10 1 0 3.711712 1.202736 -1.069685 11 6 0 1.625927 1.648477 -0.772859 12 1 0 1.309752 1.884134 -1.777366 13 1 0 -0.371007 2.077977 0.047642 14 1 0 4.083344 0.813833 1.361110 15 6 0 1.278096 2.942979 1.249564 16 1 0 1.231974 3.931280 0.760849 17 6 0 2.721819 2.534055 1.673564 18 1 0 3.481843 3.291663 1.414300 19 8 0 2.694376 2.460678 3.112731 20 8 0 0.534646 3.060679 2.479195 21 6 0 1.432947 2.949280 3.595666 22 1 0 1.581796 3.953226 4.023800 23 1 0 1.017127 2.203268 4.287952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546868 0.000000 3 C 2.529307 2.604213 0.000000 4 C 1.537235 2.528963 1.547150 0.000000 5 H 1.105122 2.181651 3.283986 2.185432 0.000000 6 H 1.105638 2.174262 3.279288 2.186220 1.776631 7 H 2.185571 3.283665 2.182113 1.105012 2.312753 8 H 2.186136 3.278884 2.173999 1.105751 2.916877 9 C 2.494162 1.513839 2.403379 2.876889 2.805480 10 H 3.355523 2.250607 3.438164 3.904573 3.435267 11 C 2.877367 2.403627 1.513626 2.494005 3.311741 12 H 3.904807 3.438511 2.250052 3.354866 4.219182 13 H 3.485034 3.708769 1.105123 2.178650 4.159686 14 H 2.178727 1.105199 3.708866 3.484994 2.484380 15 C 2.952247 2.544607 1.553825 2.513886 3.965358 16 H 3.995258 3.356376 2.221440 3.496633 4.961230 17 C 2.514594 1.553912 2.544669 2.953130 3.481684 18 H 3.496325 2.219300 3.353182 3.994394 4.356725 19 O 2.853475 2.449737 3.474983 3.424840 3.860323 20 O 3.414739 3.469734 2.445684 2.843639 4.495139 21 C 3.503455 3.499645 3.501293 3.504744 4.583113 22 H 4.548026 4.331748 4.327495 4.545979 5.629609 23 H 3.533027 3.947839 3.949406 3.534366 4.521000 6 7 8 9 10 6 H 0.000000 7 H 2.916758 0.000000 8 H 2.313774 1.776754 0.000000 9 C 3.448173 3.311349 3.870808 0.000000 10 H 4.270761 4.219057 4.923267 1.079221 0.000000 11 C 3.871326 2.805572 3.447750 1.338385 2.153437 12 H 4.923516 3.434712 4.269805 2.153703 2.595096 13 H 4.172708 2.484349 2.504746 3.359553 4.322390 14 H 2.505237 4.159744 4.172605 2.201669 2.489603 15 C 3.336823 3.481239 2.743138 2.823791 3.785478 16 H 4.421414 4.358177 3.731249 3.312417 4.116419 17 C 2.744912 3.966044 3.337748 2.425548 3.205887 18 H 3.734382 4.959263 4.422356 2.771443 3.253711 19 O 2.486126 4.505320 3.402443 3.711804 4.484417 20 O 3.391506 3.850700 2.473695 4.107856 5.112753 21 C 3.081916 4.584406 3.083474 4.561550 5.478018 22 H 4.126211 5.626928 4.122165 5.323645 6.168090 23 H 2.861175 4.522331 2.863085 5.126814 6.079977 11 12 13 14 15 11 C 0.000000 12 H 1.079136 0.000000 13 H 2.201235 2.488610 0.000000 14 H 3.359963 4.323006 4.812951 0.000000 15 C 2.426297 3.206939 2.216390 3.523509 0.000000 16 H 2.778245 3.261807 2.552046 4.267212 1.103498 17 C 2.823157 3.784870 3.523804 2.215974 1.559272 18 H 3.305775 4.109239 4.264415 2.550347 2.237235 19 O 4.110848 5.114942 4.351759 2.776599 2.389531 20 O 3.709590 4.483676 2.774591 4.346456 1.441722 21 C 4.562164 5.478977 4.074542 4.071606 2.351216 22 H 5.321819 6.165117 4.810387 4.816995 2.968033 23 H 5.127400 6.080752 4.463500 4.460786 3.138005 16 17 18 19 20 16 H 0.000000 17 C 2.237168 0.000000 18 H 2.428584 1.104003 0.000000 19 O 3.135704 1.441298 2.048245 0.000000 20 O 2.048639 2.389581 3.142185 2.329335 0.000000 21 C 3.006809 2.351187 3.012235 1.436371 1.437311 22 H 3.281723 2.972761 3.295048 2.072578 2.068566 23 H 3.933527 3.138538 3.939201 2.064114 2.059015 21 22 23 21 C 0.000000 22 H 1.101527 0.000000 23 H 1.099409 1.857681 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 0.730048 0.760783 1.435623 2 6 0 0.815131 1.302476 -0.010797 3 6 0 0.817327 -1.301692 -0.025873 4 6 0 0.731760 -0.776426 1.426864 5 1 0 1.581188 1.145995 2.025933 6 1 0 -0.191650 1.145431 1.909917 7 1 0 1.583409 -1.166720 2.012881 8 1 0 -0.189516 -1.168303 1.896299 9 6 0 2.003524 0.674409 -0.707189 10 1 0 2.718617 1.306006 -1.211613 11 6 0 2.004559 -0.663953 -0.714956 12 1 0 2.720700 -1.289051 -1.225768 13 1 0 0.856183 -2.406065 -0.013731 14 1 0 0.851624 2.406807 0.013415 15 6 0 -0.417336 -0.775715 -0.809025 16 1 0 -0.484872 -1.205706 -1.823054 17 6 0 -0.417726 0.783539 -0.801626 18 1 0 -0.478015 1.222846 -1.812664 19 8 0 -1.628363 1.165176 -0.118946 20 8 0 -1.622674 -1.164152 -0.119938 21 6 0 -2.429747 -0.000978 0.128099 22 1 0 -3.274777 -0.006887 -0.578477 23 1 0 -2.709827 -0.007207 1.191215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0097649 1.1772029 1.0709389 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 388.9322944290 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\xlt15\Desktop\EX 2\exo\xlt15exoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.001959 0.003504 -0.002695 Ang= 0.55 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) = -0.111241582717 A.U. after 12 cycles NFock= 11 Conv=0.75D-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 0.001055080 -0.003569066 -0.000749123 2 6 0.000818003 -0.000840280 0.001786041 3 6 -0.001812202 -0.000180318 0.000831342 4 6 -0.002141056 -0.002582945 -0.001610918 5 1 0.000048517 0.000484928 0.000565642 6 1 0.000153714 -0.000003468 0.000535133 7 1 -0.000077592 0.000525925 0.000493370 8 1 -0.000390979 0.000103697 0.000374067 9 6 0.005440592 0.001841138 -0.001165436 10 1 -0.000191699 -0.003642039 0.000252837 11 6 -0.002362579 0.004026440 -0.003448890 12 1 -0.001704112 -0.003165282 -0.000266615 13 1 -0.000362514 0.002669581 -0.000744835 14 1 0.001893689 0.001970239 -0.000116141 15 6 0.000288123 -0.000464161 -0.000562135 16 1 -0.001164072 0.001103519 -0.000088150 17 6 -0.000120165 0.000158039 -0.001211105 18 1 0.001295620 0.000403382 0.000878320 19 8 0.000847965 0.000634811 0.002156996 20 8 -0.000907658 0.001400280 0.001197397 21 6 -0.001540968 -0.000184778 0.001352408 22 1 0.000452907 -0.000374724 -0.000161224 23 1 0.000481386 -0.000314920 -0.000298980 ------------------------------------------------------------------- Cartesian Forces: Max 0.005440592 RMS 0.001572224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005784025 RMS 0.000965102 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -9.04D-03 DEPred=-9.48D-03 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 7.36D-01 DXNew= 2.4000D+00 2.2090D+00 Trust test= 9.54D-01 RLast= 7.36D-01 DXMaxT set to 2.21D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00448 0.00505 0.00756 0.00956 0.01106 Eigenvalues --- 0.01443 0.02061 0.02797 0.03296 0.03682 Eigenvalues --- 0.04164 0.04435 0.04558 0.05050 0.05136 Eigenvalues --- 0.05158 0.05177 0.05654 0.06874 0.06948 Eigenvalues --- 0.07767 0.07798 0.07970 0.07973 0.08427 Eigenvalues --- 0.08782 0.08928 0.09748 0.09861 0.10907 Eigenvalues --- 0.11667 0.11932 0.12121 0.15460 0.15686 Eigenvalues --- 0.16268 0.19100 0.20128 0.22720 0.24813 Eigenvalues --- 0.25690 0.26958 0.27155 0.27614 0.29477 Eigenvalues --- 0.29828 0.30002 0.31157 0.31461 0.31508 Eigenvalues --- 0.31545 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31583 0.32214 0.35729 0.37230 0.37518 Eigenvalues --- 0.39505 0.39598 0.52866 RFO step: Lambda=-1.50182172D-03 EMin= 4.48089559D-03 Quartic linear search produced a step of 0.26394. Iteration 1 RMS(Cart)= 0.03227461 RMS(Int)= 0.00154915 Iteration 2 RMS(Cart)= 0.00124656 RMS(Int)= 0.00094195 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00094195 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92316 0.00224 -0.00035 0.01061 0.01018 2.93334 R2 2.90495 0.00266 -0.00085 0.01550 0.01440 2.91935 R3 2.08838 -0.00063 -0.00048 -0.00211 -0.00259 2.08579 R4 2.08935 0.00054 -0.00016 0.00248 0.00232 2.09167 R5 2.86074 0.00244 -0.00168 0.01092 0.00972 2.87046 R6 2.08852 0.00114 -0.00207 0.00542 0.00335 2.09187 R7 2.93647 0.00215 -0.00331 0.00689 0.00328 2.93975 R8 2.92369 0.00223 -0.00030 0.01037 0.00998 2.93367 R9 2.86034 0.00252 -0.00229 0.01164 0.00981 2.87015 R10 2.08838 0.00117 -0.00208 0.00557 0.00349 2.09187 R11 2.93630 0.00217 -0.00286 0.00698 0.00382 2.94013 R12 2.08817 -0.00061 -0.00052 -0.00204 -0.00257 2.08560 R13 2.08957 0.00054 -0.00011 0.00243 0.00232 2.09189 R14 2.03943 0.00001 -0.00440 0.00156 -0.00284 2.03659 R15 2.52918 0.00578 -0.01364 0.02782 0.01532 2.54450 R16 2.03927 0.00006 -0.00435 0.00172 -0.00263 2.03665 R17 2.08531 0.00108 -0.00261 0.00530 0.00268 2.08799 R18 2.94660 0.00257 -0.00789 0.00541 -0.00331 2.94328 R19 2.72446 0.00208 -0.00129 0.00602 0.00473 2.72919 R20 2.08626 0.00096 -0.00290 0.00486 0.00196 2.08823 R21 2.72366 0.00216 0.00129 0.00559 0.00691 2.73057 R22 2.71435 0.00082 -0.01924 0.00726 -0.01203 2.70231 R23 2.71612 0.00097 0.00044 0.00110 0.00148 2.71760 R24 2.08158 -0.00034 0.00041 -0.00251 -0.00210 2.07948 R25 2.07758 -0.00016 0.00042 -0.00181 -0.00139 2.07619 A1 1.92281 0.00022 -0.00216 0.00027 -0.00212 1.92069 A2 1.91245 -0.00007 0.00180 0.00087 0.00273 1.91518 A3 1.90196 -0.00017 -0.00108 -0.00222 -0.00326 1.89870 A4 1.92917 0.00051 0.00284 0.00306 0.00608 1.93525 A5 1.92972 -0.00044 -0.00188 0.00019 -0.00178 1.92794 A6 1.86674 -0.00007 0.00059 -0.00230 -0.00173 1.86500 A7 1.90502 -0.00106 -0.00328 -0.01661 -0.01997 1.88505 A8 1.90842 0.00081 0.00415 0.01498 0.01917 1.92759 A9 1.89156 -0.00019 -0.00067 0.00198 0.00155 1.89311 A10 1.98091 -0.00035 -0.00214 -0.00392 -0.00611 1.97480 A11 1.82364 0.00130 0.00623 0.01586 0.02261 1.84625 A12 1.95092 -0.00054 -0.00439 -0.01273 -0.01746 1.93346 A13 1.90478 -0.00106 -0.00327 -0.01643 -0.01980 1.88498 A14 1.90806 0.00081 0.00420 0.01535 0.01959 1.92764 A15 1.89061 -0.00022 -0.00074 0.00192 0.00143 1.89204 A16 1.98064 -0.00031 -0.00231 -0.00339 -0.00574 1.97491 A17 1.82469 0.00131 0.00642 0.01547 0.02240 1.84709 A18 1.95169 -0.00056 -0.00439 -0.01338 -0.01811 1.93358 A19 1.92294 0.00022 -0.00197 -0.00004 -0.00224 1.92070 A20 1.92947 0.00052 0.00284 0.00296 0.00597 1.93545 A21 1.92948 -0.00045 -0.00199 0.00038 -0.00169 1.92780 A22 1.91285 -0.00008 0.00173 0.00057 0.00236 1.91521 A23 1.90116 -0.00015 -0.00107 -0.00162 -0.00265 1.89851 A24 1.86692 -0.00008 0.00056 -0.00236 -0.00182 1.86510 A25 2.08560 -0.00051 -0.00225 -0.00128 -0.00885 2.07675 A26 2.00221 -0.00045 0.00064 -0.00272 -0.00271 1.99950 A27 2.19198 0.00103 0.01339 0.00685 0.01488 2.20686 A28 2.00212 -0.00049 0.00048 -0.00262 -0.00272 1.99941 A29 2.08513 -0.00042 -0.00245 -0.00077 -0.00843 2.07670 A30 2.19261 0.00098 0.01354 0.00612 0.01440 2.20701 A31 1.96046 -0.00024 0.00356 -0.00261 0.00093 1.96139 A32 1.91379 0.00026 -0.00053 0.00256 0.00190 1.91569 A33 1.90944 0.00029 -0.00118 0.00088 -0.00026 1.90919 A34 1.97578 0.00027 0.00141 0.00625 0.00764 1.98341 A35 1.85778 -0.00021 -0.00197 -0.00631 -0.00828 1.84949 A36 1.84102 -0.00039 -0.00175 -0.00108 -0.00276 1.83825 A37 1.91364 0.00025 -0.00034 0.00225 0.00181 1.91545 A38 1.95682 -0.00016 0.00335 -0.00073 0.00258 1.95940 A39 1.91445 0.00011 -0.00211 -0.00175 -0.00385 1.91060 A40 1.97532 0.00030 0.00131 0.00628 0.00754 1.98286 A41 1.84133 -0.00026 -0.00002 0.00128 0.00134 1.84267 A42 1.85723 -0.00025 -0.00258 -0.00776 -0.01033 1.84690 A43 1.91253 0.00016 0.00204 0.00060 0.00245 1.91498 A44 1.91123 0.00025 -0.00076 0.00380 0.00281 1.91404 A45 1.89027 0.00034 0.00171 0.00142 0.00289 1.89316 A46 1.89868 -0.00067 0.00096 -0.00953 -0.00854 1.89013 A47 1.88920 -0.00044 -0.00018 -0.00555 -0.00566 1.88353 A48 1.89202 0.00017 -0.00246 0.00552 0.00312 1.89514 A49 1.88109 0.00030 -0.00184 0.00569 0.00390 1.88499 A50 2.00955 0.00032 0.00186 0.00260 0.00441 2.01396 D1 -0.92809 -0.00121 -0.00299 -0.01526 -0.01874 -0.94683 D2 -3.10446 -0.00060 -0.00092 -0.00925 -0.01031 -3.11477 D3 1.04814 -0.00032 0.00232 -0.00407 -0.00165 1.04649 D4 1.19801 -0.00048 0.00033 -0.01070 -0.01074 1.18727 D5 -0.97836 0.00014 0.00240 -0.00469 -0.00231 -0.98067 D6 -3.10895 0.00042 0.00564 0.00049 0.00635 -3.10260 D7 -3.04809 -0.00070 0.00144 -0.01425 -0.01315 -3.06124 D8 1.05873 -0.00009 0.00351 -0.00823 -0.00472 1.05401 D9 -1.07186 0.00019 0.00675 -0.00305 0.00394 -1.06792 D10 -0.00049 0.00000 -0.00008 -0.00018 -0.00026 -0.00075 D11 2.11645 0.00039 0.00266 0.00245 0.00516 2.12160 D12 -2.10282 0.00033 0.00390 0.00162 0.00559 -2.09723 D13 -2.11665 -0.00039 -0.00278 -0.00346 -0.00628 -2.12293 D14 0.00029 -0.00001 -0.00004 -0.00083 -0.00087 -0.00058 D15 2.06421 -0.00006 0.00120 -0.00166 -0.00044 2.06377 D16 2.10289 -0.00035 -0.00412 -0.00265 -0.00683 2.09606 D17 -2.06335 0.00004 -0.00138 -0.00002 -0.00142 -2.06477 D18 0.00057 -0.00001 -0.00014 -0.00085 -0.00099 -0.00042 D19 -2.25065 0.00177 0.06702 0.05062 0.11666 -2.13399 D20 0.97453 0.00090 0.00485 0.01529 0.02046 0.99499 D21 -0.11733 0.00179 0.06848 0.05506 0.12263 0.00530 D22 3.10785 0.00092 0.00631 0.01973 0.02643 3.13428 D23 2.01231 0.00180 0.06607 0.04779 0.11273 2.12504 D24 -1.04569 0.00093 0.00389 0.01247 0.01653 -1.02916 D25 -1.04093 0.00033 -0.00327 0.00309 -0.00037 -1.04130 D26 3.03274 -0.00013 -0.00718 -0.00634 -0.01366 3.01907 D27 0.97337 0.00022 -0.00470 0.00492 0.00008 0.97346 D28 0.98865 -0.00032 -0.00423 -0.00716 -0.01129 0.97736 D29 -1.22086 -0.00078 -0.00815 -0.01659 -0.02458 -1.24545 D30 3.00296 -0.00044 -0.00566 -0.00533 -0.01084 2.99212 D31 3.13787 -0.00021 -0.00525 -0.00893 -0.01430 3.12357 D32 0.92835 -0.00068 -0.00917 -0.01836 -0.02759 0.90076 D33 -1.13101 -0.00033 -0.00668 -0.00710 -0.01385 -1.14486 D34 0.92890 0.00120 0.00338 0.01514 0.01899 0.94789 D35 -1.19792 0.00046 -0.00002 0.01111 0.01145 -1.18648 D36 3.04818 0.00068 -0.00106 0.01454 0.01382 3.06200 D37 3.10453 0.00064 0.00113 0.01014 0.01141 3.11594 D38 0.97771 -0.00010 -0.00227 0.00611 0.00387 0.98157 D39 -1.05937 0.00012 -0.00331 0.00955 0.00624 -1.05313 D40 -1.04794 0.00031 -0.00212 0.00434 0.00211 -1.04583 D41 3.10842 -0.00042 -0.00552 0.00031 -0.00543 3.10299 D42 1.07134 -0.00020 -0.00656 0.00375 -0.00306 1.06828 D43 -0.97439 -0.00087 -0.00507 -0.01447 -0.01986 -0.99425 D44 2.24982 -0.00174 -0.06676 -0.04862 -0.11443 2.13539 D45 -3.10689 -0.00093 -0.00648 -0.01987 -0.02674 -3.13362 D46 0.11732 -0.00179 -0.06817 -0.05403 -0.12131 -0.00399 D47 1.04516 -0.00094 -0.00410 -0.01184 -0.01610 1.02906 D48 -2.01382 -0.00181 -0.06579 -0.04600 -0.11067 -2.12449 D49 -3.02652 0.00012 0.00724 0.00585 0.01322 -3.01330 D50 1.04370 -0.00026 0.00316 -0.00241 0.00092 1.04463 D51 -0.96750 -0.00010 0.00623 -0.00304 0.00333 -0.96417 D52 1.22727 0.00078 0.00813 0.01613 0.02412 1.25139 D53 -0.98569 0.00040 0.00405 0.00786 0.01182 -0.97387 D54 -2.99689 0.00056 0.00712 0.00723 0.01423 -2.98266 D55 -0.92274 0.00064 0.00924 0.01789 0.02720 -0.89554 D56 -3.13570 0.00025 0.00516 0.00963 0.01490 -3.12080 D57 1.13629 0.00041 0.00823 0.00900 0.01731 1.15359 D58 -0.00009 -0.00002 0.00015 -0.00070 -0.00055 -0.00064 D59 3.05300 0.00083 0.06279 0.03548 0.10096 -3.12923 D60 -3.05220 -0.00085 -0.06302 -0.03803 -0.10374 3.12724 D61 0.00089 -0.00001 -0.00037 -0.00185 -0.00224 -0.00135 D62 -0.00213 -0.00005 -0.00003 -0.00036 -0.00038 -0.00252 D63 2.19687 0.00016 0.00509 0.00516 0.01023 2.20711 D64 -2.06250 -0.00016 0.00265 -0.00015 0.00250 -2.06001 D65 -2.20642 -0.00015 -0.00536 -0.00367 -0.00901 -2.21543 D66 -0.00741 0.00006 -0.00025 0.00186 0.00161 -0.00580 D67 2.01640 -0.00025 -0.00269 -0.00346 -0.00613 2.01027 D68 2.05225 0.00020 -0.00266 0.00136 -0.00126 2.05100 D69 -2.03193 0.00041 0.00246 0.00688 0.00936 -2.02256 D70 -0.00811 0.00010 0.00002 0.00157 0.00162 -0.00649 D71 2.19861 -0.00010 -0.00562 -0.01235 -0.01797 2.18064 D72 -1.96239 -0.00035 -0.00318 -0.01875 -0.02189 -1.98428 D73 0.14130 -0.00034 -0.00343 -0.01520 -0.01856 0.12274 D74 -2.18790 -0.00002 0.00373 0.01063 0.01444 -2.17346 D75 -0.12808 0.00018 0.00224 0.01311 0.01536 -0.11272 D76 1.97497 0.00027 0.00246 0.01716 0.01961 1.99458 D77 0.22008 -0.00034 -0.00434 -0.02309 -0.02742 0.19265 D78 -1.83299 -0.00036 -0.00289 -0.02520 -0.02803 -1.86102 D79 2.25503 -0.00003 -0.00569 -0.01858 -0.02432 2.23071 D80 -0.22552 0.00039 0.00443 0.02381 0.02829 -0.19723 D81 1.83180 -0.00013 0.00517 0.01629 0.02144 1.85324 D82 -2.26571 0.00056 0.00471 0.02656 0.03135 -2.23435 Item Value Threshold Converged? Maximum Force 0.005784 0.000450 NO RMS Force 0.000965 0.000300 NO Maximum Displacement 0.217802 0.001800 NO RMS Displacement 0.032197 0.001200 NO Predicted change in Energy=-1.224549D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045240 0.127250 1.619754 2 6 0 3.071612 1.161508 1.084623 3 6 0 0.657342 1.845118 0.369322 4 6 0 0.615802 0.531586 1.195732 5 1 0 2.298058 -0.878480 1.241785 6 1 0 2.124160 0.084731 2.722981 7 1 0 0.140646 -0.267770 0.601332 8 1 0 -0.021436 0.691185 2.086718 9 6 0 2.870012 1.290126 -0.415420 10 1 0 3.699345 1.087480 -1.073154 11 6 0 1.624195 1.643353 -0.784495 12 1 0 1.269016 1.777764 -1.793117 13 1 0 -0.361114 2.126883 0.039574 14 1 0 4.101119 0.863302 1.361346 15 6 0 1.280128 2.962883 1.254421 16 1 0 1.223128 3.957909 0.777434 17 6 0 2.722117 2.555747 1.679597 18 1 0 3.486048 3.317088 1.438996 19 8 0 2.691838 2.470123 3.121695 20 8 0 0.534677 3.069741 2.486767 21 6 0 1.426785 2.928548 3.605837 22 1 0 1.570906 3.917506 4.066383 23 1 0 1.018406 2.154529 4.270069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552255 0.000000 3 C 2.537895 2.609153 0.000000 4 C 1.544855 2.537745 1.552432 0.000000 5 H 1.103752 2.187381 3.297139 2.195539 0.000000 6 H 1.106864 2.177460 3.284849 2.192559 1.775376 7 H 2.195609 3.296508 2.187487 1.103654 2.331861 8 H 2.192539 3.285170 2.177556 1.106978 2.925374 9 C 2.484846 1.518984 2.412415 2.872744 2.788603 10 H 3.303008 2.248451 3.450875 3.868476 3.344779 11 C 2.873371 2.412631 1.518818 2.484790 3.304473 12 H 3.869678 3.451160 2.248293 3.303463 4.162353 13 H 3.505145 3.715869 1.106968 2.199099 4.189118 14 H 2.198906 1.106972 3.715868 3.504982 2.509806 15 C 2.959676 2.546212 1.555848 2.521107 3.973966 16 H 4.007408 3.366172 2.224984 3.504783 4.976118 17 C 2.521774 1.555648 2.546588 2.961067 3.487896 18 H 3.504807 2.223480 3.363403 4.007058 4.364975 19 O 2.857091 2.450788 3.479277 3.431791 3.860345 20 O 3.419323 3.470360 2.449148 2.848787 4.499772 21 C 3.489167 3.490617 3.498699 3.494528 4.565229 22 H 4.536192 4.328803 4.335626 4.540630 5.613251 23 H 3.491192 3.917756 3.929622 3.499655 4.472936 6 7 8 9 10 6 H 0.000000 7 H 2.925744 0.000000 8 H 2.318663 1.775453 0.000000 9 C 3.443666 3.303069 3.870387 0.000000 10 H 4.230527 4.159922 4.897556 1.077717 0.000000 11 C 3.870614 2.788158 3.443630 1.346494 2.167618 12 H 4.898242 3.345268 4.230726 2.167724 2.627039 13 H 4.188991 2.510318 2.523372 3.368584 4.336572 14 H 2.523607 4.188352 4.189421 2.203338 2.477593 15 C 3.339583 3.487415 2.747253 2.848546 3.845433 16 H 4.427021 4.365677 3.732914 3.354429 4.218494 17 C 2.748112 3.974782 3.342068 2.452094 3.269315 18 H 3.735169 4.974395 4.429148 2.815481 3.365642 19 O 2.484215 4.511858 3.405533 3.733005 4.530291 20 O 3.390064 3.853454 2.475244 4.128379 5.159218 21 C 3.058277 4.571394 3.067712 4.575788 5.517882 22 H 4.098900 5.618608 4.106553 5.355125 6.241326 23 H 2.810735 4.483037 2.826600 5.111697 6.072567 11 12 13 14 15 11 C 0.000000 12 H 1.077746 0.000000 13 H 2.203258 2.477492 0.000000 14 H 3.368718 4.336782 4.822369 0.000000 15 C 2.452900 3.269880 2.206451 3.518190 0.000000 16 H 2.820930 3.370886 2.531189 4.266189 1.104917 17 C 2.847743 3.844021 3.518510 2.206196 1.557519 18 H 3.348402 4.210855 4.263288 2.530890 2.241787 19 O 4.133005 5.163251 4.351758 2.768894 2.392164 20 O 3.731325 4.530548 2.771313 4.342171 1.444228 21 C 4.578833 5.522490 4.069088 4.056482 2.356235 22 H 5.357764 6.245268 4.811884 4.800767 2.983788 23 H 5.116336 6.080048 4.449823 4.430695 3.133060 16 17 18 19 20 16 H 0.000000 17 C 2.242080 0.000000 18 H 2.443178 1.105043 0.000000 19 O 3.141047 1.444956 2.044406 0.000000 20 O 2.045636 2.387594 3.141591 2.327234 0.000000 21 C 3.016774 2.351014 3.014420 1.430002 1.438092 22 H 3.307532 2.979333 3.306272 2.060059 2.070667 23 H 3.936062 3.126364 3.931383 2.053956 2.061983 21 22 23 21 C 0.000000 22 H 1.100415 0.000000 23 H 1.098673 1.858718 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 0.730449 0.767015 1.425648 2 6 0 0.805362 1.305703 -0.028208 3 6 0 0.815541 -1.303404 -0.039629 4 6 0 0.737117 -0.777811 1.419017 5 1 0 1.577330 1.161573 2.013342 6 1 0 -0.194356 1.147954 1.899747 7 1 0 1.587593 -1.170241 2.002748 8 1 0 -0.184293 -1.170667 1.890258 9 6 0 2.017495 0.681876 -0.698199 10 1 0 2.779981 1.326800 -1.103367 11 6 0 2.022487 -0.664594 -0.704468 12 1 0 2.789106 -1.300191 -1.116594 13 1 0 0.847291 -2.409861 -0.050783 14 1 0 0.828778 2.412427 -0.029735 15 6 0 -0.425113 -0.778767 -0.818214 16 1 0 -0.504730 -1.218874 -1.828565 17 6 0 -0.429983 0.778736 -0.813237 18 1 0 -0.506540 1.224294 -1.821570 19 8 0 -1.639379 1.160763 -0.120912 20 8 0 -1.628452 -1.166445 -0.120020 21 6 0 -2.426175 -0.001471 0.153076 22 1 0 -3.291112 -0.001364 -0.527216 23 1 0 -2.669478 -0.000090 1.224470 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0135960 1.1720874 1.0632237 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 388.4848246183 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\xlt15\Desktop\EX 2\exo\xlt15exoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000651 -0.000131 -0.000898 Ang= 0.13 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) = -0.112388447509 A.U. after 12 cycles NFock= 11 Conv=0.43D-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 -0.000238423 0.000229875 -0.000830705 2 6 -0.001091523 0.000725439 -0.000381083 3 6 0.001378669 0.000103036 0.000446214 4 6 0.000671119 -0.000001742 -0.000552441 5 1 -0.000334712 0.000690032 0.000062094 6 1 -0.000159983 0.000089845 -0.000329947 7 1 0.000534625 0.000417213 0.000303190 8 1 0.000338379 -0.000038276 -0.000200754 9 6 -0.005737124 0.001243399 0.000103964 10 1 -0.000393591 -0.000036174 -0.000288368 11 6 0.004674967 -0.001635733 0.003187167 12 1 0.000416658 -0.000320419 -0.000048954 13 1 0.000292463 0.000439919 -0.000000982 14 1 0.000024116 0.000503817 -0.000087671 15 6 0.000503972 -0.001864737 -0.000619212 16 1 -0.000561357 0.000097680 -0.000165347 17 6 0.000186052 -0.001445909 -0.001890715 18 1 0.000563017 -0.000117479 0.000188641 19 8 0.004277727 -0.000840594 -0.001687950 20 8 -0.000777955 0.001303427 0.000637828 21 6 -0.003271568 0.000193927 0.001710442 22 1 -0.000632196 0.000489343 0.000226763 23 1 -0.000663334 -0.000225889 0.000217825 ------------------------------------------------------------------- Cartesian Forces: Max 0.005737124 RMS 0.001357668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005884343 RMS 0.000755610 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 Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.15D-03 DEPred=-1.22D-03 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 3.7151D+00 1.0560D+00 Trust test= 9.37D-01 RLast= 3.52D-01 DXMaxT set to 2.21D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00443 0.00503 0.00750 0.00873 0.01099 Eigenvalues --- 0.01380 0.02058 0.02714 0.03290 0.03694 Eigenvalues --- 0.04129 0.04427 0.04548 0.05042 0.05144 Eigenvalues --- 0.05167 0.05186 0.05652 0.06923 0.06958 Eigenvalues --- 0.07771 0.07786 0.07964 0.07966 0.08524 Eigenvalues --- 0.08786 0.08878 0.09470 0.09821 0.10913 Eigenvalues --- 0.11734 0.11948 0.12129 0.15537 0.15980 Eigenvalues --- 0.16100 0.19026 0.20639 0.24206 0.25642 Eigenvalues --- 0.26440 0.26914 0.27174 0.27612 0.29468 Eigenvalues --- 0.29874 0.30136 0.31184 0.31461 0.31507 Eigenvalues --- 0.31554 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31624 0.32300 0.37134 0.37230 0.37572 Eigenvalues --- 0.39559 0.39908 0.55431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.72204914D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.98780 0.01220 Iteration 1 RMS(Cart)= 0.01510867 RMS(Int)= 0.00016524 Iteration 2 RMS(Cart)= 0.00020549 RMS(Int)= 0.00003659 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93334 -0.00118 -0.00012 -0.00149 -0.00162 2.93172 R2 2.91935 -0.00187 -0.00018 -0.00144 -0.00164 2.91772 R3 2.08579 -0.00073 0.00003 -0.00282 -0.00279 2.08300 R4 2.09167 -0.00034 -0.00003 -0.00059 -0.00062 2.09105 R5 2.87046 -0.00143 -0.00012 -0.00335 -0.00346 2.86701 R6 2.09187 -0.00014 -0.00004 0.00022 0.00018 2.09205 R7 2.93975 -0.00171 -0.00004 -0.00502 -0.00506 2.93469 R8 2.93367 -0.00126 -0.00012 -0.00172 -0.00185 2.93182 R9 2.87015 -0.00125 -0.00012 -0.00284 -0.00294 2.86721 R10 2.09187 -0.00016 -0.00004 0.00018 0.00014 2.09200 R11 2.94013 -0.00161 -0.00005 -0.00514 -0.00520 2.93492 R12 2.08560 -0.00070 0.00003 -0.00272 -0.00269 2.08292 R13 2.09189 -0.00036 -0.00003 -0.00064 -0.00067 2.09121 R14 2.03659 -0.00012 0.00003 -0.00087 -0.00083 2.03576 R15 2.54450 -0.00588 -0.00019 -0.01772 -0.01786 2.52664 R16 2.03665 -0.00013 0.00003 -0.00085 -0.00082 2.03583 R17 2.08799 0.00019 -0.00003 0.00106 0.00103 2.08902 R18 2.94328 -0.00030 0.00004 -0.00122 -0.00119 2.94209 R19 2.72919 0.00120 -0.00006 0.00382 0.00377 2.73296 R20 2.08823 0.00027 -0.00002 0.00117 0.00114 2.08937 R21 2.73057 0.00038 -0.00008 0.00269 0.00260 2.73317 R22 2.70231 0.00484 0.00015 0.02225 0.02239 2.72470 R23 2.71760 -0.00004 -0.00002 0.00007 0.00004 2.71764 R24 2.07948 0.00045 0.00003 0.00067 0.00069 2.08017 R25 2.07619 0.00054 0.00002 0.00106 0.00108 2.07727 A1 1.92069 -0.00015 0.00003 -0.00113 -0.00111 1.91958 A2 1.91518 0.00007 -0.00003 0.00066 0.00064 1.91581 A3 1.89870 0.00014 0.00004 0.00044 0.00048 1.89918 A4 1.93525 -0.00017 -0.00007 -0.00045 -0.00053 1.93472 A5 1.92794 0.00007 0.00002 -0.00080 -0.00077 1.92717 A6 1.86500 0.00006 0.00002 0.00136 0.00138 1.86639 A7 1.88505 -0.00064 0.00024 -0.00843 -0.00818 1.87687 A8 1.92759 0.00009 -0.00023 0.00793 0.00768 1.93527 A9 1.89311 0.00049 -0.00002 0.00092 0.00094 1.89405 A10 1.97480 0.00035 0.00007 -0.00120 -0.00109 1.97372 A11 1.84625 0.00007 -0.00028 0.00720 0.00691 1.85316 A12 1.93346 -0.00036 0.00021 -0.00653 -0.00632 1.92714 A13 1.88498 -0.00072 0.00024 -0.00826 -0.00801 1.87697 A14 1.92764 0.00012 -0.00024 0.00789 0.00764 1.93528 A15 1.89204 0.00059 -0.00002 0.00082 0.00082 1.89286 A16 1.97491 0.00033 0.00007 -0.00133 -0.00123 1.97367 A17 1.84709 0.00016 -0.00027 0.00785 0.00756 1.85465 A18 1.93358 -0.00047 0.00022 -0.00704 -0.00681 1.92677 A19 1.92070 -0.00020 0.00003 -0.00127 -0.00124 1.91945 A20 1.93545 -0.00023 -0.00007 -0.00044 -0.00051 1.93493 A21 1.92780 0.00015 0.00002 -0.00078 -0.00075 1.92705 A22 1.91521 0.00015 -0.00003 0.00077 0.00074 1.91595 A23 1.89851 0.00008 0.00003 0.00037 0.00040 1.89891 A24 1.86510 0.00006 0.00002 0.00144 0.00147 1.86657 A25 2.07675 0.00017 0.00011 -0.00093 -0.00085 2.07590 A26 1.99950 0.00056 0.00003 0.00190 0.00193 2.00143 A27 2.20686 -0.00074 -0.00018 -0.00118 -0.00139 2.20547 A28 1.99941 0.00070 0.00003 0.00237 0.00237 2.00178 A29 2.07670 0.00012 0.00010 -0.00096 -0.00093 2.07577 A30 2.20701 -0.00083 -0.00018 -0.00167 -0.00190 2.20510 A31 1.96139 0.00005 -0.00001 -0.00225 -0.00226 1.95913 A32 1.91569 -0.00059 -0.00002 -0.00158 -0.00159 1.91410 A33 1.90919 -0.00006 0.00000 -0.00217 -0.00215 1.90704 A34 1.98341 0.00011 -0.00009 0.00450 0.00440 1.98781 A35 1.84949 -0.00034 0.00010 -0.00441 -0.00430 1.84519 A36 1.83825 0.00091 0.00003 0.00614 0.00612 1.84438 A37 1.91545 -0.00022 -0.00002 -0.00004 -0.00009 1.91536 A38 1.95940 -0.00001 -0.00003 -0.00014 -0.00018 1.95922 A39 1.91060 0.00005 0.00005 -0.00204 -0.00192 1.90868 A40 1.98286 0.00014 -0.00009 0.00567 0.00559 1.98845 A41 1.84267 0.00008 -0.00002 -0.00033 -0.00041 1.84226 A42 1.84690 -0.00002 0.00013 -0.00354 -0.00342 1.84348 A43 1.91498 -0.00029 -0.00003 0.00117 0.00093 1.91592 A44 1.91404 0.00008 -0.00003 0.00226 0.00204 1.91607 A45 1.89316 -0.00073 -0.00004 -0.00146 -0.00167 1.89149 A46 1.89013 0.00068 0.00010 0.00190 0.00207 1.89220 A47 1.88353 0.00073 0.00007 0.00460 0.00467 1.88821 A48 1.89514 -0.00043 -0.00004 -0.00378 -0.00378 1.89136 A49 1.88499 -0.00015 -0.00005 -0.00159 -0.00160 1.88339 A50 2.01396 -0.00015 -0.00005 0.00023 0.00016 2.01413 D1 -0.94683 0.00020 0.00023 -0.00361 -0.00336 -0.95019 D2 -3.11477 0.00014 0.00013 -0.00158 -0.00144 -3.11621 D3 1.04649 0.00021 0.00002 0.00097 0.00099 1.04748 D4 1.18727 -0.00007 0.00013 -0.00447 -0.00433 1.18294 D5 -0.98067 -0.00013 0.00003 -0.00244 -0.00240 -0.98307 D6 -3.10260 -0.00006 -0.00008 0.00011 0.00002 -3.10257 D7 -3.06124 0.00012 0.00016 -0.00220 -0.00203 -3.06327 D8 1.05401 0.00006 0.00006 -0.00018 -0.00011 1.05390 D9 -1.06792 0.00013 -0.00005 0.00237 0.00232 -1.06560 D10 -0.00075 -0.00006 0.00000 -0.00079 -0.00079 -0.00154 D11 2.12160 -0.00015 -0.00006 -0.00097 -0.00103 2.12057 D12 -2.09723 -0.00012 -0.00007 0.00006 -0.00001 -2.09724 D13 -2.12293 0.00008 0.00008 -0.00058 -0.00049 -2.12342 D14 -0.00058 -0.00002 0.00001 -0.00075 -0.00074 -0.00132 D15 2.06377 0.00001 0.00001 0.00027 0.00028 2.06405 D16 2.09606 0.00006 0.00008 -0.00148 -0.00139 2.09467 D17 -2.06477 -0.00003 0.00002 -0.00166 -0.00164 -2.06641 D18 -0.00042 0.00000 0.00001 -0.00063 -0.00062 -0.00104 D19 -2.13399 0.00025 -0.00142 0.02408 0.02265 -2.11134 D20 0.99499 0.00029 -0.00025 0.00748 0.00724 1.00223 D21 0.00530 0.00014 -0.00150 0.02734 0.02586 0.03116 D22 3.13428 0.00018 -0.00032 0.01075 0.01044 -3.13846 D23 2.12504 -0.00005 -0.00138 0.02340 0.02203 2.14707 D24 -1.02916 -0.00001 -0.00020 0.00680 0.00661 -1.02255 D25 -1.04130 0.00000 0.00000 0.00031 0.00032 -1.04098 D26 3.01907 0.00000 0.00017 -0.00705 -0.00688 3.01219 D27 0.97346 0.00000 0.00000 -0.00127 -0.00131 0.97215 D28 0.97736 -0.00047 0.00014 -0.00534 -0.00520 0.97216 D29 -1.24545 -0.00047 0.00030 -0.01270 -0.01240 -1.25784 D30 2.99212 -0.00047 0.00013 -0.00692 -0.00682 2.98530 D31 3.12357 -0.00021 0.00017 -0.00603 -0.00584 3.11772 D32 0.90076 -0.00021 0.00034 -0.01339 -0.01304 0.88771 D33 -1.14486 -0.00020 0.00017 -0.00761 -0.00747 -1.15233 D34 0.94789 -0.00022 -0.00023 0.00401 0.00377 0.95166 D35 -1.18648 0.00009 -0.00014 0.00488 0.00474 -1.18174 D36 3.06200 -0.00011 -0.00017 0.00251 0.00233 3.06434 D37 3.11594 -0.00021 -0.00014 0.00191 0.00176 3.11770 D38 0.98157 0.00010 -0.00005 0.00278 0.00273 0.98430 D39 -1.05313 -0.00010 -0.00008 0.00041 0.00032 -1.05281 D40 -1.04583 -0.00034 -0.00003 -0.00136 -0.00138 -1.04721 D41 3.10299 -0.00003 0.00007 -0.00049 -0.00041 3.10258 D42 1.06828 -0.00023 0.00004 -0.00287 -0.00282 1.06547 D43 -0.99425 -0.00033 0.00024 -0.00531 -0.00507 -0.99931 D44 2.13539 -0.00031 0.00140 -0.02729 -0.02589 2.10949 D45 -3.13362 -0.00019 0.00033 -0.00856 -0.00825 3.14131 D46 -0.00399 -0.00017 0.00148 -0.03054 -0.02908 -0.03307 D47 1.02906 0.00008 0.00020 -0.00435 -0.00418 1.02488 D48 -2.12449 0.00011 0.00135 -0.02633 -0.02501 -2.14950 D49 -3.01330 -0.00003 -0.00016 0.00611 0.00594 -3.00736 D50 1.04463 0.00026 -0.00001 0.00312 0.00311 1.04774 D51 -0.96417 -0.00046 -0.00004 -0.00214 -0.00214 -0.96631 D52 1.25139 0.00044 -0.00029 0.01129 0.01098 1.26237 D53 -0.97387 0.00073 -0.00014 0.00831 0.00815 -0.96571 D54 -2.98266 0.00001 -0.00017 0.00304 0.00290 -2.97976 D55 -0.89554 0.00021 -0.00033 0.01203 0.01168 -0.88386 D56 -3.12080 0.00050 -0.00018 0.00904 0.00885 -3.11194 D57 1.15359 -0.00022 -0.00021 0.00378 0.00360 1.15720 D58 -0.00064 0.00001 0.00001 -0.00169 -0.00169 -0.00233 D59 -3.12923 -0.00003 -0.00123 0.02220 0.02093 -3.10830 D60 3.12724 0.00006 0.00127 -0.01973 -0.01844 3.10880 D61 -0.00135 0.00002 0.00003 0.00416 0.00418 0.00283 D62 -0.00252 -0.00012 0.00000 -0.00217 -0.00217 -0.00469 D63 2.20711 -0.00021 -0.00012 0.00198 0.00185 2.20896 D64 -2.06001 -0.00011 -0.00003 0.00043 0.00036 -2.05965 D65 -2.21543 0.00022 0.00011 -0.00136 -0.00125 -2.21668 D66 -0.00580 0.00013 -0.00002 0.00279 0.00277 -0.00303 D67 2.01027 0.00022 0.00007 0.00125 0.00128 2.01155 D68 2.05100 0.00001 0.00002 -0.00213 -0.00212 2.04887 D69 -2.02256 -0.00008 -0.00011 0.00202 0.00190 -2.02066 D70 -0.00649 0.00002 -0.00002 0.00047 0.00041 -0.00609 D71 2.18064 -0.00024 0.00022 -0.02027 -0.02015 2.16048 D72 -1.98428 -0.00042 0.00027 -0.02674 -0.02652 -2.01080 D73 0.12274 -0.00001 0.00023 -0.02067 -0.02055 0.10219 D74 -2.17346 0.00040 -0.00018 0.02228 0.02213 -2.15133 D75 -0.11272 0.00021 -0.00019 0.02102 0.02083 -0.09189 D76 1.99458 0.00040 -0.00024 0.02563 0.02537 2.01995 D77 0.19265 -0.00029 0.00033 -0.03490 -0.03456 0.15809 D78 -1.86102 0.00024 0.00034 -0.03066 -0.03030 -1.89131 D79 2.23071 -0.00047 0.00030 -0.03508 -0.03482 2.19589 D80 -0.19723 0.00033 -0.00035 0.03546 0.03504 -0.16220 D81 1.85324 0.00050 -0.00026 0.03483 0.03451 1.88775 D82 -2.23435 -0.00006 -0.00038 0.03165 0.03126 -2.20309 Item Value Threshold Converged? Maximum Force 0.005884 0.000450 NO RMS Force 0.000756 0.000300 NO Maximum Displacement 0.069057 0.001800 NO RMS Displacement 0.015103 0.001200 NO Predicted change in Energy=-2.237714D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.048490 0.137084 1.621120 2 6 0 3.073339 1.169376 1.081776 3 6 0 0.663121 1.853673 0.371432 4 6 0 0.619627 0.542021 1.198891 5 1 0 2.298747 -0.868276 1.244771 6 1 0 2.128518 0.097544 2.724050 7 1 0 0.144012 -0.256826 0.606817 8 1 0 -0.015098 0.703919 2.090813 9 6 0 2.862696 1.282768 -0.416399 10 1 0 3.682706 1.054884 -1.076833 11 6 0 1.625680 1.635685 -0.780978 12 1 0 1.263465 1.742532 -1.789931 13 1 0 -0.352134 2.144899 0.039793 14 1 0 4.106382 0.879153 1.354152 15 6 0 1.285758 2.970564 1.252895 16 1 0 1.223271 3.965120 0.774358 17 6 0 2.728114 2.562881 1.673966 18 1 0 3.496310 3.321358 1.435122 19 8 0 2.701049 2.477044 3.117495 20 8 0 0.535520 3.080410 2.484410 21 6 0 1.417293 2.913174 3.608100 22 1 0 1.545729 3.891138 4.096780 23 1 0 1.005435 2.117986 4.245581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551397 0.000000 3 C 2.535280 2.604228 0.000000 4 C 1.543989 2.535349 1.551454 0.000000 5 H 1.102278 2.185998 3.293478 2.193283 0.000000 6 H 1.106536 2.176826 3.281187 2.190987 1.774839 7 H 2.193402 3.292506 2.186111 1.102233 2.328893 8 H 2.190961 3.282263 2.176738 1.106622 2.922579 9 C 2.475279 1.517154 2.405148 2.861682 2.775701 10 H 3.285114 2.245892 3.442881 3.850247 3.317188 11 C 2.862629 2.404789 1.517263 2.475505 3.290365 12 H 3.850844 3.442507 2.245942 3.284633 4.134918 13 H 3.506410 3.710962 1.107041 2.203870 4.190271 14 H 2.203828 1.107067 3.710994 3.506455 2.516548 15 C 2.957356 2.543424 1.553094 2.518823 3.970252 16 H 4.006476 3.366518 2.221335 3.501745 4.973897 17 C 2.519756 1.552973 2.542394 2.958933 3.484451 18 H 3.502910 2.221437 3.363405 4.006972 4.361585 19 O 2.853135 2.448008 3.476004 3.428946 3.854881 20 O 3.420162 3.472744 2.446598 2.846586 4.498643 21 C 3.471767 3.487927 3.488171 3.473172 4.545509 22 H 4.524884 4.339566 4.336875 4.524601 5.599376 23 H 3.449598 3.896889 3.898214 3.451787 4.426655 6 7 8 9 10 6 H 0.000000 7 H 2.923443 0.000000 8 H 2.315982 1.774991 0.000000 9 C 3.436013 3.287638 3.860425 0.000000 10 H 4.216481 4.132508 4.881693 1.077275 0.000000 11 C 3.860562 2.775412 3.436208 1.337040 2.157827 12 H 4.881631 3.315872 4.215877 2.157664 2.614210 13 H 4.189336 2.517133 2.529170 3.359540 4.326075 14 H 2.529719 4.189193 4.190463 2.201025 2.473878 15 C 3.335983 3.483826 2.744452 2.849899 3.852638 16 H 4.424806 4.360928 3.728545 3.361640 4.236178 17 C 2.745920 3.970785 3.339867 2.454878 3.279055 18 H 3.731643 4.972664 4.428420 2.825852 3.388446 19 O 2.478832 4.507326 3.402279 3.733741 4.536362 20 O 3.390067 3.849126 2.470993 4.130611 5.166235 21 C 3.035647 4.547289 3.038867 4.576462 5.525752 22 H 4.076197 5.599130 4.076574 5.376502 6.275132 23 H 2.767410 4.429716 2.772020 5.087343 6.051947 11 12 13 14 15 11 C 0.000000 12 H 1.077313 0.000000 13 H 2.201071 2.473853 0.000000 14 H 3.359316 4.325836 4.817470 0.000000 15 C 2.456437 3.281364 2.199097 3.512858 0.000000 16 H 2.829711 3.393684 2.516881 4.262826 1.105461 17 C 2.846366 3.849253 3.511859 2.199283 1.556886 18 H 3.354376 4.228386 4.259286 2.518553 2.245618 19 O 4.130664 5.166138 4.347930 2.763620 2.392351 20 O 3.733421 4.537599 2.763921 4.344430 1.446220 21 C 4.575959 5.525650 4.056345 4.055703 2.359574 22 H 5.374568 6.272922 4.807326 4.811550 3.000455 23 H 5.087593 6.052681 4.419544 4.417120 3.124362 16 17 18 19 20 16 H 0.000000 17 C 2.245021 0.000000 18 H 2.453109 1.105649 0.000000 19 O 3.144597 1.446332 2.043449 0.000000 20 O 2.044502 2.394185 3.150450 2.335458 0.000000 21 C 3.028916 2.362590 3.034924 1.441851 1.438114 22 H 3.338854 3.005383 3.348707 2.072059 2.068222 23 H 3.938114 3.127100 3.943506 2.067997 2.061263 21 22 23 21 C 0.000000 22 H 1.100781 0.000000 23 H 1.099242 1.859604 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 0.725638 0.764270 1.421550 2 6 0 0.807742 1.302268 -0.031258 3 6 0 0.808285 -1.301922 -0.045305 4 6 0 0.727282 -0.779697 1.413368 5 1 0 1.570811 1.154398 2.011888 6 1 0 -0.199958 1.146842 1.892009 7 1 0 1.573962 -1.174454 1.998362 8 1 0 -0.197120 -1.169110 1.880756 9 6 0 2.024069 0.672635 -0.683845 10 1 0 2.801931 1.313515 -1.064271 11 6 0 2.023515 -0.664377 -0.692481 12 1 0 2.802172 -1.300653 -1.079070 13 1 0 0.835108 -2.408418 -0.067404 14 1 0 0.833769 2.408982 -0.041353 15 6 0 -0.426833 -0.774757 -0.825484 16 1 0 -0.505313 -1.219030 -1.834695 17 6 0 -0.424568 0.782119 -0.820297 18 1 0 -0.498683 1.234057 -1.826636 19 8 0 -1.634691 1.169397 -0.129289 20 8 0 -1.633063 -1.166060 -0.130182 21 6 0 -2.421129 -0.001299 0.170576 22 1 0 -3.306100 -0.002762 -0.484055 23 1 0 -2.632560 -0.005508 1.249285 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0185086 1.1743628 1.0640534 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 388.6450238339 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\xlt15\Desktop\EX 2\exo\xlt15exoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000518 0.000969 0.001198 Ang= -0.19 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) = -0.112515822609 A.U. after 11 cycles NFock= 10 Conv=0.73D-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 0.000062641 0.000015997 0.000280103 2 6 0.000407062 0.000063816 0.000261273 3 6 -0.000432855 0.000341148 0.000040338 4 6 -0.000182227 0.000082497 0.000219260 5 1 -0.000059880 -0.000064107 -0.000061706 6 1 -0.000022720 -0.000072803 -0.000092273 7 1 0.000047098 -0.000101577 -0.000035574 8 1 0.000030289 -0.000118517 -0.000094490 9 6 0.005210651 -0.001795304 0.001790859 10 1 0.000640552 0.000232722 -0.000556453 11 6 -0.005668593 0.000873276 -0.001350400 12 1 -0.000051399 0.000545458 -0.000742348 13 1 -0.000128565 -0.000274565 0.000045278 14 1 -0.000083057 -0.000261815 0.000099476 15 6 0.000516301 -0.000619641 0.000165787 16 1 -0.000155924 0.000058537 0.000123384 17 6 -0.001136265 0.000013377 0.000837203 18 1 0.000005940 -0.000077729 0.000115290 19 8 -0.002371635 0.002062215 0.000747995 20 8 0.001446295 0.001088367 0.000288147 21 6 0.001171203 -0.001568940 -0.001673732 22 1 0.000281357 -0.000329188 -0.000177941 23 1 0.000473730 -0.000093224 -0.000229477 ------------------------------------------------------------------- Cartesian Forces: Max 0.005668593 RMS 0.001170600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005396037 RMS 0.000576491 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= -1.27D-04 DEPred=-2.24D-04 R= 5.69D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 3.7151D+00 3.9686D-01 Trust test= 5.69D-01 RLast= 1.32D-01 DXMaxT set to 2.21D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00444 0.00500 0.00574 0.00784 0.01095 Eigenvalues --- 0.01632 0.02131 0.02709 0.03291 0.03698 Eigenvalues --- 0.04123 0.04427 0.04542 0.05046 0.05169 Eigenvalues --- 0.05183 0.05192 0.05651 0.06912 0.06954 Eigenvalues --- 0.07776 0.07777 0.07946 0.07953 0.08483 Eigenvalues --- 0.08802 0.08866 0.09521 0.09811 0.10925 Eigenvalues --- 0.11755 0.11937 0.12113 0.15541 0.15922 Eigenvalues --- 0.16154 0.19002 0.20831 0.24401 0.25677 Eigenvalues --- 0.26850 0.27168 0.27587 0.29276 0.29866 Eigenvalues --- 0.30029 0.31021 0.31328 0.31461 0.31495 Eigenvalues --- 0.31567 0.31582 0.31582 0.31582 0.31585 Eigenvalues --- 0.31826 0.32758 0.37228 0.37425 0.38467 Eigenvalues --- 0.39512 0.45057 0.62172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-7.82121698D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70227 0.33711 -0.03938 Iteration 1 RMS(Cart)= 0.00626245 RMS(Int)= 0.00005015 Iteration 2 RMS(Cart)= 0.00005731 RMS(Int)= 0.00002175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93172 0.00033 0.00088 -0.00085 0.00003 2.93175 R2 2.91772 0.00060 0.00105 -0.00136 -0.00031 2.91740 R3 2.08300 0.00007 0.00073 -0.00108 -0.00035 2.08266 R4 2.09105 -0.00009 0.00028 -0.00065 -0.00038 2.09067 R5 2.86701 0.00014 0.00141 -0.00150 -0.00008 2.86693 R6 2.09205 0.00002 0.00008 -0.00001 0.00007 2.09213 R7 2.93469 0.00054 0.00163 -0.00170 -0.00008 2.93462 R8 2.93182 0.00038 0.00094 -0.00098 -0.00004 2.93178 R9 2.86721 -0.00003 0.00126 -0.00170 -0.00043 2.86678 R10 2.09200 0.00003 0.00010 0.00000 0.00010 2.09210 R11 2.93492 0.00050 0.00170 -0.00152 0.00018 2.93510 R12 2.08292 0.00007 0.00070 -0.00101 -0.00031 2.08261 R13 2.09121 -0.00011 0.00029 -0.00073 -0.00044 2.09078 R14 2.03576 0.00078 0.00014 0.00136 0.00149 2.03725 R15 2.52664 0.00540 0.00592 0.00266 0.00860 2.53524 R16 2.03583 0.00077 0.00014 0.00131 0.00145 2.03728 R17 2.08902 0.00001 -0.00020 0.00049 0.00029 2.08930 R18 2.94209 -0.00015 0.00023 -0.00210 -0.00189 2.94020 R19 2.73296 -0.00074 -0.00093 0.00015 -0.00079 2.73217 R20 2.08937 -0.00007 -0.00026 0.00040 0.00014 2.08951 R21 2.73317 -0.00060 -0.00050 -0.00056 -0.00105 2.73212 R22 2.72470 -0.00325 -0.00714 0.00060 -0.00655 2.71815 R23 2.71764 -0.00099 0.00005 -0.00167 -0.00163 2.71601 R24 2.08017 -0.00034 -0.00029 -0.00021 -0.00050 2.07967 R25 2.07727 -0.00024 -0.00037 0.00010 -0.00028 2.07699 A1 1.91958 0.00028 0.00025 0.00067 0.00091 1.92049 A2 1.91581 -0.00005 -0.00008 0.00001 -0.00007 1.91574 A3 1.89918 -0.00005 -0.00027 0.00080 0.00053 1.89971 A4 1.93472 0.00006 0.00040 -0.00158 -0.00118 1.93354 A5 1.92717 -0.00028 0.00016 -0.00035 -0.00020 1.92697 A6 1.86639 0.00004 -0.00048 0.00049 0.00001 1.86640 A7 1.87687 0.00026 0.00165 -0.00224 -0.00059 1.87627 A8 1.93527 0.00008 -0.00153 0.00148 -0.00006 1.93521 A9 1.89405 -0.00036 -0.00022 0.00087 0.00066 1.89470 A10 1.97372 -0.00027 0.00008 0.00045 0.00053 1.97425 A11 1.85316 0.00003 -0.00117 0.00013 -0.00102 1.85214 A12 1.92714 0.00025 0.00119 -0.00075 0.00044 1.92758 A13 1.87697 0.00030 0.00160 -0.00297 -0.00138 1.87559 A14 1.93528 0.00006 -0.00150 0.00151 0.00000 1.93529 A15 1.89286 -0.00041 -0.00019 0.00106 0.00088 1.89374 A16 1.97367 -0.00029 0.00014 0.00023 0.00037 1.97404 A17 1.85465 -0.00002 -0.00137 0.00073 -0.00063 1.85402 A18 1.92677 0.00034 0.00131 -0.00059 0.00072 1.92749 A19 1.91945 0.00028 0.00028 0.00041 0.00069 1.92014 A20 1.93493 0.00010 0.00039 -0.00169 -0.00129 1.93364 A21 1.92705 -0.00033 0.00016 -0.00022 -0.00007 1.92698 A22 1.91595 -0.00010 -0.00013 -0.00004 -0.00016 1.91578 A23 1.89891 0.00000 -0.00022 0.00109 0.00086 1.89978 A24 1.86657 0.00003 -0.00051 0.00050 -0.00001 1.86655 A25 2.07590 0.00040 -0.00010 0.00206 0.00187 2.07777 A26 2.00143 -0.00056 -0.00068 -0.00008 -0.00078 2.00065 A27 2.20547 0.00017 0.00100 -0.00204 -0.00113 2.20434 A28 2.00178 -0.00062 -0.00081 -0.00005 -0.00088 2.00090 A29 2.07577 0.00040 -0.00006 0.00212 0.00197 2.07774 A30 2.20510 0.00022 0.00113 -0.00193 -0.00089 2.20421 A31 1.95913 -0.00018 0.00071 -0.00073 -0.00002 1.95911 A32 1.91410 0.00051 0.00055 0.00090 0.00143 1.91553 A33 1.90704 0.00015 0.00063 0.00024 0.00089 1.90793 A34 1.98781 0.00012 -0.00101 0.00171 0.00071 1.98852 A35 1.84519 0.00000 0.00096 -0.00306 -0.00210 1.84309 A36 1.84438 -0.00065 -0.00193 0.00085 -0.00110 1.84327 A37 1.91536 0.00027 0.00010 0.00061 0.00072 1.91607 A38 1.95922 -0.00015 0.00016 -0.00081 -0.00066 1.95856 A39 1.90868 0.00007 0.00042 0.00115 0.00157 1.91025 A40 1.98845 0.00009 -0.00137 0.00127 -0.00010 1.98835 A41 1.84226 -0.00019 0.00017 0.00056 0.00072 1.84298 A42 1.84348 -0.00011 0.00061 -0.00280 -0.00217 1.84131 A43 1.91592 0.00035 -0.00018 0.00166 0.00141 1.91733 A44 1.91607 0.00012 -0.00050 0.00184 0.00127 1.91735 A45 1.89149 0.00046 0.00061 0.00149 0.00204 1.89353 A46 1.89220 -0.00056 -0.00095 -0.00231 -0.00327 1.88894 A47 1.88821 -0.00035 -0.00161 0.00094 -0.00064 1.88756 A48 1.89136 -0.00004 0.00125 -0.00161 -0.00035 1.89102 A49 1.88339 0.00033 0.00063 0.00089 0.00153 1.88492 A50 2.01413 0.00020 0.00013 0.00072 0.00084 2.01497 D1 -0.95019 -0.00035 0.00026 -0.00130 -0.00104 -0.95123 D2 -3.11621 -0.00024 0.00002 -0.00129 -0.00127 -3.11748 D3 1.04748 -0.00036 -0.00036 -0.00185 -0.00221 1.04527 D4 1.18294 -0.00013 0.00087 -0.00283 -0.00197 1.18097 D5 -0.98307 -0.00001 0.00062 -0.00282 -0.00220 -0.98527 D6 -3.10257 -0.00014 0.00024 -0.00338 -0.00314 -3.10571 D7 -3.06327 -0.00014 0.00009 -0.00178 -0.00169 -3.06497 D8 1.05390 -0.00003 -0.00015 -0.00177 -0.00192 1.05198 D9 -1.06560 -0.00015 -0.00053 -0.00233 -0.00286 -1.06846 D10 -0.00154 0.00004 0.00022 0.00027 0.00049 -0.00105 D11 2.12057 0.00017 0.00051 -0.00062 -0.00011 2.12046 D12 -2.09724 0.00006 0.00022 -0.00121 -0.00098 -2.09822 D13 -2.12342 -0.00012 -0.00010 0.00085 0.00075 -2.12267 D14 -0.00132 0.00001 0.00019 -0.00003 0.00015 -0.00117 D15 2.06405 -0.00010 -0.00010 -0.00062 -0.00072 2.06334 D16 2.09467 -0.00003 0.00015 0.00146 0.00160 2.09627 D17 -2.06641 0.00010 0.00043 0.00057 0.00100 -2.06541 D18 -0.00104 0.00000 0.00014 -0.00001 0.00013 -0.00091 D19 -2.11134 -0.00032 -0.00215 0.00148 -0.00069 -2.11203 D20 1.00223 -0.00019 -0.00135 -0.00061 -0.00196 1.00026 D21 0.03116 -0.00021 -0.00287 0.00205 -0.00084 0.03033 D22 -3.13846 -0.00009 -0.00207 -0.00004 -0.00211 -3.14057 D23 2.14707 -0.00004 -0.00212 0.00148 -0.00066 2.14641 D24 -1.02255 0.00008 -0.00132 -0.00061 -0.00193 -1.02448 D25 -1.04098 0.00025 -0.00011 0.00128 0.00116 -1.03982 D26 3.01219 0.00003 0.00151 -0.00027 0.00124 3.01343 D27 0.97215 0.00021 0.00039 0.00294 0.00332 0.97547 D28 0.97216 0.00039 0.00110 -0.00083 0.00027 0.97244 D29 -1.25784 0.00017 0.00272 -0.00238 0.00035 -1.25750 D30 2.98530 0.00036 0.00160 0.00083 0.00243 2.98772 D31 3.11772 0.00023 0.00118 -0.00064 0.00053 3.11826 D32 0.88771 0.00001 0.00280 -0.00219 0.00061 0.88832 D33 -1.15233 0.00020 0.00168 0.00102 0.00269 -1.14964 D34 0.95166 0.00038 -0.00037 0.00167 0.00131 0.95297 D35 -1.18174 0.00013 -0.00096 0.00354 0.00258 -1.17915 D36 3.06434 0.00015 -0.00015 0.00234 0.00219 3.06653 D37 3.11770 0.00026 -0.00007 0.00091 0.00084 3.11854 D38 0.98430 0.00001 -0.00066 0.00278 0.00212 0.98642 D39 -1.05281 0.00003 0.00015 0.00158 0.00173 -1.05108 D40 -1.04721 0.00045 0.00049 0.00182 0.00231 -1.04490 D41 3.10258 0.00021 -0.00009 0.00368 0.00358 3.10616 D42 1.06547 0.00022 0.00072 0.00248 0.00319 1.06866 D43 -0.99931 0.00015 0.00073 -0.00321 -0.00249 -1.00180 D44 2.10949 0.00035 0.00320 0.00121 0.00444 2.11394 D45 3.14131 0.00005 0.00140 -0.00316 -0.00176 3.13955 D46 -0.03307 0.00026 0.00388 0.00127 0.00518 -0.02789 D47 1.02488 -0.00019 0.00061 -0.00305 -0.00244 1.02244 D48 -2.14950 0.00002 0.00309 0.00137 0.00449 -2.14501 D49 -3.00736 0.00000 -0.00125 0.00030 -0.00094 -3.00830 D50 1.04774 -0.00043 -0.00089 -0.00211 -0.00300 1.04474 D51 -0.96631 -0.00002 0.00077 -0.00376 -0.00298 -0.96929 D52 1.26237 -0.00014 -0.00232 0.00287 0.00056 1.26292 D53 -0.96571 -0.00057 -0.00196 0.00046 -0.00151 -0.96722 D54 -2.97976 -0.00016 -0.00030 -0.00119 -0.00149 -2.98125 D55 -0.88386 0.00002 -0.00241 0.00248 0.00008 -0.88378 D56 -3.11194 -0.00040 -0.00205 0.00007 -0.00198 -3.11392 D57 1.15720 0.00000 -0.00039 -0.00158 -0.00196 1.15524 D58 -0.00233 0.00003 0.00048 0.00256 0.00304 0.00071 D59 -3.10830 -0.00019 -0.00226 -0.00235 -0.00454 -3.11284 D60 3.10880 0.00017 0.00141 0.00036 0.00172 3.11052 D61 0.00283 -0.00005 -0.00133 -0.00454 -0.00586 -0.00303 D62 -0.00469 0.00009 0.00063 0.00069 0.00132 -0.00337 D63 2.20896 0.00018 -0.00015 0.00109 0.00095 2.20990 D64 -2.05965 -0.00003 -0.00001 -0.00129 -0.00128 -2.06093 D65 -2.21668 -0.00018 0.00002 -0.00040 -0.00038 -2.21705 D66 -0.00303 -0.00009 -0.00076 0.00001 -0.00075 -0.00378 D67 2.01155 -0.00030 -0.00062 -0.00237 -0.00298 2.00857 D68 2.04887 0.00016 0.00058 0.00189 0.00249 2.05136 D69 -2.02066 0.00025 -0.00020 0.00229 0.00211 -2.01855 D70 -0.00609 0.00005 -0.00006 -0.00008 -0.00012 -0.00620 D71 2.16048 -0.00005 0.00529 -0.01944 -0.01411 2.14637 D72 -2.01080 -0.00018 0.00703 -0.02194 -0.01487 -2.02568 D73 0.10219 -0.00037 0.00539 -0.02107 -0.01564 0.08654 D74 -2.15133 -0.00004 -0.00602 0.01964 0.01363 -2.13770 D75 -0.09189 0.00021 -0.00560 0.02124 0.01565 -0.07624 D76 2.01995 0.00017 -0.00678 0.02160 0.01482 2.03477 D77 0.15809 -0.00040 0.00921 -0.03500 -0.02580 0.13230 D78 -1.89131 -0.00029 0.00792 -0.03265 -0.02471 -1.91603 D79 2.19589 0.00005 0.00941 -0.03265 -0.02324 2.17265 D80 -0.16220 0.00043 -0.00932 0.03495 0.02567 -0.13653 D81 1.88775 -0.00002 -0.00943 0.03214 0.02272 1.91046 D82 -2.20309 0.00041 -0.00807 0.03257 0.02452 -2.17857 Item Value Threshold Converged? Maximum Force 0.005396 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.036222 0.001800 NO RMS Displacement 0.006266 0.001200 NO Predicted change in Energy=-7.861795D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.047928 0.139838 1.624254 2 6 0 3.073886 1.170635 1.084115 3 6 0 0.661717 1.854814 0.372358 4 6 0 0.619188 0.544513 1.201963 5 1 0 2.296804 -0.865789 1.248240 6 1 0 2.127675 0.100451 2.727011 7 1 0 0.144585 -0.255531 0.611001 8 1 0 -0.015380 0.706471 2.093700 9 6 0 2.864062 1.280986 -0.414361 10 1 0 3.683915 1.052181 -1.075960 11 6 0 1.622276 1.632674 -0.780630 12 1 0 1.261482 1.740978 -1.790759 13 1 0 -0.354010 2.145711 0.041705 14 1 0 4.106501 0.880348 1.358198 15 6 0 1.287683 2.973435 1.249425 16 1 0 1.225295 3.966877 0.768220 17 6 0 2.728675 2.566029 1.671738 18 1 0 3.497582 3.323137 1.430505 19 8 0 2.703142 2.487618 3.115158 20 8 0 0.539642 3.090342 2.481136 21 6 0 1.417168 2.906852 3.604510 22 1 0 1.540566 3.876721 4.109742 23 1 0 1.007647 2.098818 4.226911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551413 0.000000 3 C 2.535739 2.606388 0.000000 4 C 1.543824 2.536033 1.551433 0.000000 5 H 1.102094 2.185821 3.292774 2.192142 0.000000 6 H 1.106337 2.177088 3.281952 2.190547 1.774539 7 H 2.192194 3.292202 2.185848 1.102068 2.326056 8 H 2.190592 3.283028 2.177193 1.106392 2.921130 9 C 2.474721 1.517114 2.408013 2.862579 2.773926 10 H 3.286333 2.247686 3.446089 3.852170 3.317317 11 C 2.862378 2.407889 1.517037 2.474056 3.288406 12 H 3.852852 3.446012 2.247610 3.286405 4.135534 13 H 3.506751 3.713202 1.107093 2.203894 4.189472 14 H 2.203829 1.107105 3.713220 3.506929 2.517159 15 C 2.957659 2.543214 1.553188 2.519683 3.969631 16 H 4.006963 3.366906 2.221516 3.502582 4.973250 17 C 2.520332 1.552932 2.542937 2.959249 3.484715 18 H 3.503203 2.220985 3.364191 4.007261 4.361444 19 O 2.857301 2.448884 3.477183 3.432031 3.859512 20 O 3.422667 3.472656 2.447115 2.850238 4.500958 21 C 3.460584 3.480166 3.481996 3.462608 4.534158 22 H 4.516566 4.339170 4.339184 4.517492 5.590304 23 H 3.419592 3.874021 3.877730 3.423022 4.395828 6 7 8 9 10 6 H 0.000000 7 H 2.921792 0.000000 8 H 2.315389 1.774664 0.000000 9 C 3.435716 3.287523 3.861557 0.000000 10 H 4.217850 4.133135 4.883753 1.078065 0.000000 11 C 3.860917 2.772278 3.435337 1.341592 2.162071 12 H 4.883837 3.316920 4.217773 2.162019 2.617931 13 H 4.189596 2.517669 2.529183 3.363293 4.330107 14 H 2.529356 4.188712 4.190597 2.201393 2.476536 15 C 3.338096 3.484319 2.747708 2.849129 3.852345 16 H 4.427234 4.361351 3.731812 3.361260 4.235714 17 C 2.748431 3.970376 3.341533 2.453869 3.279339 18 H 3.734070 4.972026 4.430313 2.824051 3.387379 19 O 2.486038 4.510198 3.406790 3.733546 4.537386 20 O 3.394370 3.853354 2.478103 4.130448 5.166574 21 C 3.025014 4.536654 3.029260 4.570369 5.521300 22 H 4.064094 5.591552 4.066433 5.381170 6.281997 23 H 2.738181 4.400300 2.745142 5.065228 6.031443 11 12 13 14 15 11 C 0.000000 12 H 1.078083 0.000000 13 H 2.201170 2.476197 0.000000 14 H 3.363325 4.330213 4.819799 0.000000 15 C 2.455752 3.280603 2.199743 3.512632 0.000000 16 H 2.829317 3.391800 2.517672 4.263342 1.105612 17 C 2.847698 3.849967 3.512353 2.199598 1.555888 18 H 3.356123 4.228465 4.260266 2.518577 2.244713 19 O 4.132356 5.167579 4.348470 2.763991 2.391757 20 O 3.733097 4.537722 2.764374 4.343679 1.445803 21 C 4.571111 5.521995 4.050924 4.047858 2.359582 22 H 5.381279 6.281337 4.809858 4.809706 3.010198 23 H 5.066610 6.033642 4.401393 4.395120 3.115895 16 17 18 19 20 16 H 0.000000 17 C 2.244744 0.000000 18 H 2.452818 1.105723 0.000000 19 O 3.143304 1.445774 2.041392 0.000000 20 O 2.042674 2.392049 3.147607 2.333665 0.000000 21 C 3.033976 2.360470 3.037715 1.438385 1.437251 22 H 3.357573 3.012206 3.363730 2.066492 2.067027 23 H 3.936949 3.115948 3.939368 2.064428 2.061524 21 22 23 21 C 0.000000 22 H 1.100515 0.000000 23 H 1.099095 1.859750 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 0.723681 0.764474 1.421641 2 6 0 0.805050 1.303674 -0.030780 3 6 0 0.807979 -1.302676 -0.044563 4 6 0 0.726312 -0.779327 1.413648 5 1 0 1.569146 1.153936 2.011658 6 1 0 -0.201422 1.146232 1.893263 7 1 0 1.573742 -1.172079 1.998593 8 1 0 -0.197095 -1.169126 1.882134 9 6 0 2.022645 0.676119 -0.682910 10 1 0 2.801088 1.317171 -1.064096 11 6 0 2.024286 -0.665456 -0.689504 12 1 0 2.803207 -1.300715 -1.079366 13 1 0 0.834601 -2.409245 -0.065807 14 1 0 0.828993 2.410481 -0.040014 15 6 0 -0.425147 -0.774721 -0.827540 16 1 0 -0.501924 -1.219404 -1.836867 17 6 0 -0.425049 0.781155 -0.821619 18 1 0 -0.497969 1.233395 -1.827992 19 8 0 -1.637780 1.167295 -0.135732 20 8 0 -1.633582 -1.166366 -0.137146 21 6 0 -2.414107 -0.001826 0.179583 22 1 0 -3.310915 -0.001880 -0.458280 23 1 0 -2.604461 -0.004692 1.262065 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0168804 1.1753676 1.0650426 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 388.6814881314 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\xlt15\Desktop\EX 2\exo\xlt15exoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 -0.000028 -0.000318 Ang= 0.04 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) = -0.112627758277 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 0.000135355 0.000101639 0.000371649 2 6 0.000110707 0.000050072 -0.000284232 3 6 0.000025120 0.000015866 -0.000257448 4 6 -0.000218910 0.000179593 0.000283696 5 1 0.000055468 -0.000189818 -0.000074645 6 1 0.000044025 -0.000071282 -0.000031091 7 1 -0.000099804 -0.000156199 -0.000116245 8 1 -0.000042985 -0.000054104 -0.000067916 9 6 0.000129282 -0.000616236 0.000054200 10 1 0.000097571 0.000395496 -0.000177551 11 6 -0.000283388 -0.000009239 -0.000111939 12 1 0.000176344 0.000248577 -0.000140788 13 1 -0.000067317 -0.000239244 0.000087753 14 1 -0.000118322 -0.000228554 0.000070135 15 6 0.000063377 -0.000550360 0.000161860 16 1 -0.000132877 0.000018773 0.000047155 17 6 -0.000456934 -0.000096461 0.000427272 18 1 0.000092705 -0.000037925 0.000066109 19 8 -0.000379969 0.001311335 0.000043398 20 8 0.000647385 0.001311845 -0.000018757 21 6 0.000144459 -0.001233832 -0.000416030 22 1 -0.000033085 -0.000023527 0.000056803 23 1 0.000111794 -0.000126416 0.000026611 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311845 RMS 0.000341951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000786833 RMS 0.000140759 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.12D-04 DEPred=-7.86D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 7.38D-02 DXNew= 3.7151D+00 2.2134D-01 Trust test= 1.42D+00 RLast= 7.38D-02 DXMaxT set to 2.21D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00450 0.00510 0.00781 0.01115 Eigenvalues --- 0.01514 0.02077 0.02721 0.03288 0.03693 Eigenvalues --- 0.04110 0.04427 0.04538 0.05045 0.05161 Eigenvalues --- 0.05181 0.05193 0.05652 0.06669 0.06955 Eigenvalues --- 0.07782 0.07785 0.07957 0.07985 0.08585 Eigenvalues --- 0.08800 0.08936 0.09546 0.09813 0.10910 Eigenvalues --- 0.11849 0.11969 0.12174 0.15510 0.15927 Eigenvalues --- 0.16148 0.18990 0.20658 0.24460 0.25688 Eigenvalues --- 0.26913 0.27176 0.27590 0.29138 0.29868 Eigenvalues --- 0.30140 0.31080 0.31339 0.31462 0.31528 Eigenvalues --- 0.31574 0.31582 0.31582 0.31582 0.31628 Eigenvalues --- 0.31687 0.34255 0.37226 0.37403 0.38639 Eigenvalues --- 0.39596 0.45153 0.74241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.09045700D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.74049 -0.77466 0.07191 -0.03775 Iteration 1 RMS(Cart)= 0.03331827 RMS(Int)= 0.00131871 Iteration 2 RMS(Cart)= 0.00156366 RMS(Int)= 0.00044586 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00044586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93175 0.00016 0.00046 0.00035 0.00078 2.93253 R2 2.91740 0.00033 0.00037 0.00116 0.00146 2.91886 R3 2.08266 0.00021 -0.00026 -0.00069 -0.00095 2.08170 R4 2.09067 -0.00003 -0.00017 -0.00096 -0.00113 2.08955 R5 2.86693 0.00016 0.00043 -0.00033 0.00021 2.86714 R6 2.09213 -0.00003 0.00017 0.00006 0.00024 2.09236 R7 2.93462 0.00038 0.00024 0.00073 0.00090 2.93551 R8 2.93178 0.00020 0.00041 0.00112 0.00151 2.93329 R9 2.86678 0.00015 0.00016 -0.00038 -0.00011 2.86668 R10 2.09210 -0.00003 0.00020 0.00010 0.00030 2.09241 R11 2.93510 0.00030 0.00045 0.00003 0.00042 2.93552 R12 2.08261 0.00022 -0.00024 -0.00054 -0.00078 2.08183 R13 2.09078 -0.00004 -0.00021 -0.00113 -0.00135 2.08943 R14 2.03725 0.00010 0.00103 0.00161 0.00264 2.03988 R15 2.53524 0.00017 0.00756 0.00096 0.00878 2.54402 R16 2.03728 0.00010 0.00101 0.00157 0.00258 2.03986 R17 2.08930 0.00000 0.00028 0.00104 0.00132 2.09062 R18 2.94020 -0.00017 -0.00148 -0.00331 -0.00482 2.93538 R19 2.73217 -0.00021 -0.00053 0.00062 0.00014 2.73232 R20 2.08951 0.00002 0.00014 0.00112 0.00126 2.09077 R21 2.73212 -0.00022 -0.00061 -0.00052 -0.00110 2.73102 R22 2.71815 -0.00079 -0.00607 -0.00072 -0.00693 2.71123 R23 2.71601 -0.00019 -0.00115 -0.00179 -0.00306 2.71295 R24 2.07967 0.00000 -0.00048 0.00033 -0.00014 2.07953 R25 2.07699 0.00007 -0.00029 0.00113 0.00084 2.07783 A1 1.92049 -0.00004 0.00063 -0.00036 0.00029 1.92079 A2 1.91574 0.00000 0.00003 -0.00060 -0.00059 1.91516 A3 1.89971 0.00002 0.00025 0.00191 0.00216 1.90187 A4 1.93354 0.00001 -0.00063 -0.00203 -0.00261 1.93093 A5 1.92697 0.00005 -0.00019 0.00121 0.00096 1.92793 A6 1.86640 -0.00003 -0.00010 -0.00007 -0.00017 1.86623 A7 1.87627 0.00013 -0.00091 -0.00419 -0.00512 1.87115 A8 1.93521 -0.00012 0.00042 0.00102 0.00137 1.93658 A9 1.89470 0.00004 0.00051 0.00199 0.00260 1.89730 A10 1.97425 0.00000 0.00020 0.00106 0.00137 1.97562 A11 1.85214 -0.00011 -0.00014 0.00132 0.00106 1.85319 A12 1.92758 0.00006 -0.00012 -0.00119 -0.00129 1.92630 A13 1.87559 0.00015 -0.00149 -0.00268 -0.00420 1.87139 A14 1.93529 -0.00012 0.00048 0.00103 0.00143 1.93672 A15 1.89374 0.00003 0.00068 0.00239 0.00318 1.89692 A16 1.97404 0.00001 0.00010 0.00096 0.00117 1.97521 A17 1.85402 -0.00015 0.00012 -0.00066 -0.00066 1.85337 A18 1.92749 0.00008 0.00008 -0.00105 -0.00096 1.92653 A19 1.92014 -0.00005 0.00047 0.00034 0.00084 1.92099 A20 1.93364 0.00002 -0.00071 -0.00200 -0.00268 1.93096 A21 1.92698 0.00004 -0.00009 0.00070 0.00055 1.92753 A22 1.91578 0.00000 -0.00006 -0.00026 -0.00033 1.91545 A23 1.89978 0.00003 0.00053 0.00161 0.00212 1.90190 A24 1.86655 -0.00003 -0.00013 -0.00035 -0.00047 1.86609 A25 2.07777 0.00017 0.00108 0.00413 0.00510 2.08287 A26 2.00065 -0.00001 -0.00074 0.00027 -0.00054 2.00011 A27 2.20434 -0.00015 -0.00023 -0.00394 -0.00428 2.20005 A28 2.00090 -0.00003 -0.00083 0.00010 -0.00078 2.00012 A29 2.07774 0.00017 0.00117 0.00387 0.00494 2.08268 A30 2.20421 -0.00014 -0.00005 -0.00415 -0.00430 2.19991 A31 1.95911 -0.00006 0.00010 -0.00142 -0.00144 1.95766 A32 1.91553 0.00007 0.00119 0.00060 0.00179 1.91732 A33 1.90793 0.00023 0.00072 0.00472 0.00601 1.91395 A34 1.98852 0.00003 0.00066 0.00319 0.00400 1.99252 A35 1.84309 -0.00011 -0.00172 -0.00867 -0.01022 1.83287 A36 1.84327 -0.00016 -0.00113 0.00164 -0.00031 1.84297 A37 1.91607 -0.00002 0.00060 0.00109 0.00174 1.91781 A38 1.95856 -0.00005 -0.00039 -0.00142 -0.00192 1.95665 A39 1.91025 0.00019 0.00108 0.00546 0.00705 1.91730 A40 1.98835 0.00004 0.00002 0.00226 0.00240 1.99075 A41 1.84298 -0.00003 0.00060 0.00113 0.00090 1.84388 A42 1.84131 -0.00012 -0.00188 -0.00845 -0.01011 1.83120 A43 1.91733 0.00017 0.00111 0.00558 0.00360 1.92093 A44 1.91735 0.00009 0.00098 0.00518 0.00316 1.92051 A45 1.89353 0.00000 0.00168 0.00381 0.00292 1.89645 A46 1.88894 -0.00014 -0.00281 -0.00649 -0.00871 1.88022 A47 1.88756 0.00003 -0.00085 0.00391 0.00362 1.89118 A48 1.89102 -0.00014 -0.00001 -0.00533 -0.00474 1.88627 A49 1.88492 0.00026 0.00133 0.00389 0.00579 1.89071 A50 2.01497 0.00000 0.00078 0.00055 0.00131 2.01628 D1 -0.95123 0.00004 -0.00137 -0.00125 -0.00263 -0.95386 D2 -3.11748 0.00002 -0.00128 -0.00039 -0.00176 -3.11924 D3 1.04527 -0.00001 -0.00173 -0.00086 -0.00273 1.04254 D4 1.18097 0.00002 -0.00172 -0.00441 -0.00608 1.17489 D5 -0.98527 0.00000 -0.00163 -0.00355 -0.00521 -0.99048 D6 -3.10571 -0.00003 -0.00209 -0.00402 -0.00618 -3.11189 D7 -3.06497 -0.00001 -0.00168 -0.00373 -0.00537 -3.07033 D8 1.05198 -0.00002 -0.00160 -0.00288 -0.00450 1.04747 D9 -1.06846 -0.00005 -0.00205 -0.00334 -0.00547 -1.07393 D10 -0.00105 0.00000 0.00038 -0.00255 -0.00217 -0.00322 D11 2.12046 -0.00002 0.00015 -0.00397 -0.00379 2.11666 D12 -2.09822 -0.00003 -0.00051 -0.00521 -0.00571 -2.10393 D13 -2.12267 0.00003 0.00034 -0.00022 0.00008 -2.12259 D14 -0.00117 0.00000 0.00010 -0.00164 -0.00154 -0.00270 D15 2.06334 0.00000 -0.00056 -0.00288 -0.00345 2.05989 D16 2.09627 0.00003 0.00098 0.00037 0.00132 2.09759 D17 -2.06541 0.00000 0.00075 -0.00105 -0.00030 -2.06571 D18 -0.00091 0.00000 0.00008 -0.00229 -0.00221 -0.00312 D19 -2.11203 -0.00014 0.00312 -0.00800 -0.00493 -2.11695 D20 1.00026 0.00000 -0.00093 0.00791 0.00694 1.00720 D21 0.03033 -0.00020 0.00313 -0.00899 -0.00594 0.02439 D22 -3.14057 -0.00005 -0.00092 0.00691 0.00593 -3.13464 D23 2.14641 -0.00019 0.00301 -0.00894 -0.00600 2.14041 D24 -1.02448 -0.00005 -0.00103 0.00696 0.00587 -1.01861 D25 -1.03982 -0.00004 0.00084 0.00237 0.00334 -1.03648 D26 3.01343 -0.00004 0.00064 -0.00040 0.00025 3.01368 D27 0.97547 0.00001 0.00251 0.00743 0.00944 0.98491 D28 0.97244 0.00007 -0.00005 -0.00087 -0.00081 0.97162 D29 -1.25750 0.00007 -0.00025 -0.00363 -0.00390 -1.26140 D30 2.98772 0.00013 0.00162 0.00419 0.00529 2.99301 D31 3.11826 0.00004 0.00006 0.00056 0.00077 3.11903 D32 0.88832 0.00004 -0.00015 -0.00220 -0.00232 0.88600 D33 -1.14964 0.00009 0.00172 0.00562 0.00687 -1.14277 D34 0.95297 -0.00004 0.00156 0.00294 0.00451 0.95748 D35 -1.17915 -0.00003 0.00218 0.00539 0.00753 -1.17163 D36 3.06653 -0.00001 0.00207 0.00503 0.00705 3.07359 D37 3.11854 -0.00001 0.00100 0.00298 0.00405 3.12260 D38 0.98642 0.00001 0.00162 0.00543 0.00707 0.99349 D39 -1.05108 0.00003 0.00150 0.00507 0.00660 -1.04448 D40 -1.04490 0.00004 0.00184 0.00388 0.00585 -1.03905 D41 3.10616 0.00005 0.00246 0.00633 0.00886 3.11502 D42 1.06866 0.00007 0.00235 0.00597 0.00839 1.07705 D43 -1.00180 0.00007 -0.00242 0.00299 0.00061 -1.00119 D44 2.11394 0.00012 -0.00014 -0.00431 -0.00446 2.10948 D45 3.13955 0.00010 -0.00203 0.00297 0.00101 3.14057 D46 -0.02789 0.00016 0.00025 -0.00433 -0.00405 -0.03195 D47 1.02244 0.00010 -0.00227 0.00414 0.00194 1.02438 D48 -2.14501 0.00016 0.00000 -0.00316 -0.00313 -2.14813 D49 -3.00830 0.00005 -0.00040 0.00231 0.00190 -3.00640 D50 1.04474 0.00000 -0.00229 -0.00129 -0.00373 1.04101 D51 -0.96929 0.00002 -0.00201 -0.00625 -0.00779 -0.97707 D52 1.26292 -0.00007 0.00095 0.00461 0.00558 1.26850 D53 -0.96722 -0.00012 -0.00095 0.00100 -0.00005 -0.96727 D54 -2.98125 -0.00009 -0.00066 -0.00396 -0.00411 -2.98535 D55 -0.88378 -0.00002 0.00069 0.00447 0.00513 -0.87865 D56 -3.11392 -0.00007 -0.00121 0.00086 -0.00050 -3.11442 D57 1.15524 -0.00005 -0.00092 -0.00409 -0.00456 1.15068 D58 0.00071 -0.00005 0.00229 -0.00767 -0.00537 -0.00466 D59 -3.11284 -0.00011 -0.00027 0.00010 -0.00008 -3.11291 D60 3.11052 0.00012 -0.00201 0.00976 0.00761 3.11813 D61 -0.00303 0.00005 -0.00457 0.01752 0.01291 0.00988 D62 -0.00337 0.00002 0.00104 -0.00155 -0.00051 -0.00388 D63 2.20990 -0.00004 0.00102 -0.00080 0.00023 2.21013 D64 -2.06093 -0.00018 -0.00087 -0.00915 -0.01021 -2.07114 D65 -2.21705 0.00002 -0.00058 -0.00262 -0.00319 -2.22024 D66 -0.00378 -0.00004 -0.00059 -0.00186 -0.00245 -0.00624 D67 2.00857 -0.00017 -0.00248 -0.01022 -0.01289 1.99568 D68 2.05136 0.00024 0.00187 0.00520 0.00731 2.05867 D69 -2.01855 0.00018 0.00185 0.00595 0.00805 -2.01051 D70 -0.00620 0.00004 -0.00004 -0.00240 -0.00239 -0.00860 D71 2.14637 -0.00018 -0.01044 -0.06241 -0.07295 2.07342 D72 -2.02568 -0.00019 -0.01093 -0.06656 -0.07736 -2.10303 D73 0.08654 -0.00029 -0.01158 -0.06637 -0.07793 0.00862 D74 -2.13770 0.00015 0.00988 0.06566 0.07569 -2.06201 D75 -0.07624 0.00020 0.01146 0.07031 0.08183 0.00560 D76 2.03477 0.00018 0.01085 0.06930 0.08007 2.11484 D77 0.13230 -0.00039 -0.01896 -0.11379 -0.13273 -0.00044 D78 -1.91603 -0.00014 -0.01832 -0.10599 -0.12395 -2.03998 D79 2.17265 -0.00007 -0.01694 -0.10502 -0.12229 2.05035 D80 -0.13653 0.00042 0.01888 0.11220 0.13109 -0.00543 D81 1.91046 0.00018 0.01645 0.10366 0.11976 2.03023 D82 -2.17857 0.00025 0.01827 0.10344 0.12205 -2.05653 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.187827 0.001800 NO RMS Displacement 0.033323 0.001200 NO Predicted change in Energy=-1.612434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046968 0.155975 1.642159 2 6 0 3.075476 1.178313 1.089740 3 6 0 0.661209 1.863735 0.375859 4 6 0 0.617990 0.560086 1.217319 5 1 0 2.290828 -0.853053 1.273516 6 1 0 2.128140 0.124346 2.744462 7 1 0 0.144521 -0.244736 0.632742 8 1 0 -0.016574 0.727509 2.107164 9 6 0 2.860885 1.265352 -0.409707 10 1 0 3.677488 1.030332 -1.075409 11 6 0 1.616103 1.622199 -0.777859 12 1 0 1.255592 1.715655 -1.791022 13 1 0 -0.354583 2.156664 0.046662 14 1 0 4.108106 0.890147 1.366493 15 6 0 1.297116 2.990302 1.235832 16 1 0 1.232187 3.978669 0.743047 17 6 0 2.735598 2.583550 1.657952 18 1 0 3.508946 3.333210 1.404895 19 8 0 2.719818 2.538240 3.102347 20 8 0 0.557037 3.137330 2.469215 21 6 0 1.412316 2.870175 3.590891 22 1 0 1.499921 3.794687 4.181289 23 1 0 1.012942 1.999424 4.130594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551828 0.000000 3 C 2.537772 2.609236 0.000000 4 C 1.544594 2.537266 1.552232 0.000000 5 H 1.101591 2.185382 3.292777 2.190549 0.000000 6 H 1.105741 2.178623 3.284455 2.191481 1.773544 7 H 2.190616 3.290048 2.186003 1.101655 2.321050 8 H 2.191138 3.286205 2.178949 1.105679 2.918432 9 C 2.470493 1.517223 2.411172 2.859229 2.765112 10 H 3.287594 2.252152 3.449446 3.852047 3.314727 11 C 2.862157 2.411375 1.516979 2.470840 3.284854 12 H 3.853000 3.449566 2.251797 3.285117 4.130541 13 H 3.509388 3.716245 1.107253 2.205764 4.190675 14 H 2.205287 1.107230 3.716225 3.508861 2.519899 15 C 2.959863 2.543071 1.553411 2.523391 3.969919 16 H 4.010643 3.370445 2.221213 3.505550 4.974701 17 C 2.523407 1.553407 2.542633 2.961896 3.486524 18 H 3.505495 2.220540 3.365691 4.010365 4.361865 19 O 2.874033 2.454889 3.482322 3.447333 3.876793 20 O 3.434006 3.476094 2.452557 2.865858 4.512082 21 C 3.401062 3.447355 3.451597 3.406070 4.472632 22 H 4.470646 4.345741 4.348944 4.474993 5.539149 23 H 3.264938 3.764978 3.773614 3.273355 4.234679 6 7 8 9 10 6 H 0.000000 7 H 2.920673 0.000000 8 H 2.317272 1.773452 0.000000 9 C 3.433307 3.278064 3.860529 0.000000 10 H 4.220511 4.126189 4.885342 1.079460 0.000000 11 C 3.861670 2.764199 3.433578 1.346238 2.165214 12 H 4.885102 3.309418 4.217902 2.165126 2.616744 13 H 4.191939 2.521768 2.530296 3.367780 4.334197 14 H 2.530912 4.187644 4.193808 2.202550 2.483540 15 C 3.343691 3.486785 2.757758 2.851075 3.853504 16 H 4.434433 4.362606 3.740355 3.368024 4.240161 17 C 2.756301 3.970383 3.349795 2.455312 3.281906 18 H 3.741373 4.971647 4.439836 2.826446 3.388740 19 O 2.510986 4.525048 3.428844 3.738270 4.543629 20 O 3.409135 3.870552 2.503467 4.135240 5.171172 21 C 2.961153 4.478909 2.972236 4.547373 5.503671 22 H 3.991308 5.544929 4.001166 5.415442 6.325847 23 H 2.584752 4.245631 2.602295 4.956620 5.928019 11 12 13 14 15 11 C 0.000000 12 H 1.079446 0.000000 13 H 2.202065 2.482788 0.000000 14 H 3.368119 4.334536 4.823029 0.000000 15 C 2.455282 3.284554 2.199360 3.511323 0.000000 16 H 2.830811 3.397541 2.514457 4.265977 1.106310 17 C 2.847918 3.852152 3.511082 2.199169 1.553339 18 H 3.357800 4.231781 4.260975 2.515755 2.244629 19 O 4.136824 5.173554 4.351407 2.767082 2.390045 20 O 3.736405 4.545190 2.767944 4.344643 1.445879 21 C 4.548071 5.506585 4.024001 4.016932 2.360933 22 H 5.415381 6.328552 4.818448 4.812698 3.060046 23 H 4.959738 5.933375 4.309680 4.295438 3.072822 16 17 18 19 20 16 H 0.000000 17 C 2.245807 0.000000 18 H 2.457293 1.106388 0.000000 19 O 3.139136 1.445192 2.033726 0.000000 20 O 2.035518 2.389759 3.144028 2.331821 0.000000 21 C 3.061278 2.359976 3.064121 1.434719 1.435630 22 H 3.453554 3.059572 3.457963 2.056922 2.062122 23 H 3.929497 3.069642 3.929179 2.064228 2.064670 21 22 23 21 C 0.000000 22 H 1.100440 0.000000 23 H 1.099538 1.860830 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 0.708953 0.765052 1.422568 2 6 0 0.798432 1.305440 -0.029377 3 6 0 0.804329 -1.303748 -0.044149 4 6 0 0.715208 -0.779507 1.414156 5 1 0 1.551498 1.153441 2.016517 6 1 0 -0.217592 1.145316 1.891157 7 1 0 1.562534 -1.167535 2.001622 8 1 0 -0.206838 -1.171911 1.881462 9 6 0 2.025359 0.680141 -0.666259 10 1 0 2.807816 1.319260 -1.046420 11 6 0 2.026769 -0.666056 -0.676773 12 1 0 2.814393 -1.297445 -1.059133 13 1 0 0.829457 -2.410491 -0.066463 14 1 0 0.818119 2.412449 -0.039437 15 6 0 -0.420751 -0.774268 -0.839080 16 1 0 -0.489501 -1.223257 -1.847844 17 6 0 -0.422285 0.779058 -0.833022 18 1 0 -0.485701 1.234019 -1.839543 19 8 0 -1.648268 1.165040 -0.172293 20 8 0 -1.641144 -1.166769 -0.170387 21 6 0 -2.381003 -0.002228 0.226459 22 1 0 -3.335869 -0.001560 -0.320531 23 1 0 -2.463097 -0.001753 1.322928 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0109478 1.1790551 1.0693908 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 388.8169851954 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\xlt15\Desktop\EX 2\exo\xlt15exoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 0.000768 -0.000400 Ang= 0.10 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) = -0.112907921276 A.U. after 13 cycles NFock= 12 Conv=0.31D-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 -0.000059964 0.000745791 0.000436912 2 6 -0.000554178 -0.000370130 -0.001124754 3 6 0.000779727 -0.000630473 -0.000666696 4 6 0.000149273 0.000748241 0.000481956 5 1 0.000262248 -0.000509867 -0.000096060 6 1 0.000153726 -0.000117871 -0.000006633 7 1 -0.000357011 -0.000258262 -0.000305716 8 1 -0.000195672 0.000031133 -0.000068200 9 6 -0.004215289 0.002059412 -0.001730392 10 1 -0.000589003 0.000196685 0.000631526 11 6 0.004628974 -0.001866689 0.000895222 12 1 0.000306191 0.000354316 0.000836625 13 1 0.000058604 -0.000415880 0.000145879 14 1 -0.000284077 -0.000298879 -0.000004786 15 6 -0.001267458 -0.000435333 0.000380120 16 1 0.000061568 -0.000164678 -0.000016969 17 6 0.000715784 -0.000496571 0.000426099 18 1 0.000026914 -0.000097337 -0.000077163 19 8 0.001886812 0.000921379 -0.001097015 20 8 0.000100825 0.001845769 -0.001082658 21 6 -0.000982278 -0.001349271 0.001445176 22 1 -0.000413158 0.000120287 0.000308551 23 1 -0.000212560 -0.000011771 0.000288976 ------------------------------------------------------------------- Cartesian Forces: Max 0.004628974 RMS 0.001053863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004869710 RMS 0.000507142 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -2.80D-04 DEPred=-1.61D-04 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-01 DXNew= 3.7151D+00 1.0959D+00 Trust test= 1.74D+00 RLast= 3.65D-01 DXMaxT set to 2.21D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00017 0.00478 0.00535 0.00780 0.01205 Eigenvalues --- 0.01567 0.02071 0.02808 0.03285 0.03693 Eigenvalues --- 0.04088 0.04426 0.04530 0.05047 0.05154 Eigenvalues --- 0.05199 0.05203 0.05663 0.06610 0.06985 Eigenvalues --- 0.07790 0.07852 0.07958 0.08090 0.08638 Eigenvalues --- 0.08784 0.09427 0.09662 0.09819 0.10834 Eigenvalues --- 0.11894 0.11979 0.12580 0.15921 0.16110 Eigenvalues --- 0.16554 0.18957 0.20791 0.24664 0.25727 Eigenvalues --- 0.27104 0.27198 0.27588 0.29470 0.29880 Eigenvalues --- 0.30529 0.31182 0.31460 0.31474 0.31544 Eigenvalues --- 0.31578 0.31582 0.31582 0.31584 0.31953 Eigenvalues --- 0.32322 0.36628 0.37229 0.37834 0.38879 Eigenvalues --- 0.41223 0.47654 1.14606 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.46877849D-05. DidBck=T Rises=F En-DIIS coefs: 0.77549 0.00000 0.00000 0.00000 0.22451 Iteration 1 RMS(Cart)= 0.05952934 RMS(Int)= 0.32408785 Iteration 2 RMS(Cart)= 0.06842860 RMS(Int)= 0.27180586 Iteration 3 RMS(Cart)= 0.07239686 RMS(Int)= 0.22158035 Iteration 4 RMS(Cart)= 0.07329678 RMS(Int)= 0.17542427 Iteration 5 RMS(Cart)= 0.07088529 RMS(Int)= 0.13619686 Iteration 6 RMS(Cart)= 0.06284921 RMS(Int)= 0.10699136 Iteration 7 RMS(Cart)= 0.06134844 RMS(Int)= 0.09065190 Iteration 8 RMS(Cart)= 0.04837827 RMS(Int)= 0.08677994 Iteration 9 RMS(Cart)= 0.03328769 RMS(Int)= 0.08675861 Iteration 10 RMS(Cart)= 0.02618038 RMS(Int)= 0.08775002 Iteration 11 RMS(Cart)= 0.01300474 RMS(Int)= 0.08843079 Iteration 12 RMS(Cart)= 0.00726019 RMS(Int)= 0.08890185 Iteration 13 RMS(Cart)= 0.00406399 RMS(Int)= 0.08920022 Iteration 14 RMS(Cart)= 0.00224610 RMS(Int)= 0.08937659 Iteration 15 RMS(Cart)= 0.00123251 RMS(Int)= 0.08947699 Iteration 16 RMS(Cart)= 0.00067330 RMS(Int)= 0.08953296 Iteration 17 RMS(Cart)= 0.00036685 RMS(Int)= 0.08956379 Iteration 18 RMS(Cart)= 0.00019957 RMS(Int)= 0.08958066 Iteration 19 RMS(Cart)= 0.00010847 RMS(Int)= 0.08958987 Iteration 20 RMS(Cart)= 0.00005893 RMS(Int)= 0.08959488 Iteration 21 RMS(Cart)= 0.00003201 RMS(Int)= 0.08959760 Iteration 22 RMS(Cart)= 0.00001738 RMS(Int)= 0.08959908 Iteration 23 RMS(Cart)= 0.00000944 RMS(Int)= 0.08959988 Iteration 24 RMS(Cart)= 0.00000512 RMS(Int)= 0.08960032 Iteration 25 RMS(Cart)= 0.00000278 RMS(Int)= 0.08960056 Iteration 26 RMS(Cart)= 0.00000151 RMS(Int)= 0.08960068 Iteration 27 RMS(Cart)= 0.00000082 RMS(Int)= 0.08960075 Iteration 1 RMS(Cart)= 0.05433707 RMS(Int)= 0.28525643 Iteration 2 RMS(Cart)= 0.06877218 RMS(Int)= 0.23299301 Iteration 3 RMS(Cart)= 0.07266289 RMS(Int)= 0.18284212 Iteration 4 RMS(Cart)= 0.07358521 RMS(Int)= 0.13705054 Iteration 5 RMS(Cart)= 0.07126547 RMS(Int)= 0.09930457 Iteration 6 RMS(Cart)= 0.06317399 RMS(Int)= 0.07514107 Iteration 7 RMS(Cart)= 0.05296174 RMS(Int)= 0.06829383 Iteration 8 RMS(Cart)= 0.03279873 RMS(Int)= 0.06829917 Iteration 9 RMS(Cart)= 0.01338308 RMS(Int)= 0.06864463 Iteration 10 RMS(Cart)= 0.00801961 RMS(Int)= 0.06904158 Iteration 11 RMS(Cart)= 0.00478202 RMS(Int)= 0.06934687 Iteration 12 RMS(Cart)= 0.00281734 RMS(Int)= 0.06955145 Iteration 13 RMS(Cart)= 0.00164704 RMS(Int)= 0.06967963 Iteration 14 RMS(Cart)= 0.00095810 RMS(Int)= 0.06975711 Iteration 15 RMS(Cart)= 0.00055562 RMS(Int)= 0.06980303 Iteration 16 RMS(Cart)= 0.00032162 RMS(Int)= 0.06982995 Iteration 17 RMS(Cart)= 0.00018596 RMS(Int)= 0.06984562 Iteration 18 RMS(Cart)= 0.00010745 RMS(Int)= 0.06985471 Iteration 19 RMS(Cart)= 0.00006206 RMS(Int)= 0.06985998 Iteration 20 RMS(Cart)= 0.00003584 RMS(Int)= 0.06986302 Iteration 21 RMS(Cart)= 0.00002069 RMS(Int)= 0.06986478 Iteration 22 RMS(Cart)= 0.00001195 RMS(Int)= 0.06986580 Iteration 23 RMS(Cart)= 0.00000690 RMS(Int)= 0.06986638 Iteration 24 RMS(Cart)= 0.00000398 RMS(Int)= 0.06986672 Iteration 25 RMS(Cart)= 0.00000230 RMS(Int)= 0.06986692 Iteration 26 RMS(Cart)= 0.00000133 RMS(Int)= 0.06986703 Iteration 27 RMS(Cart)= 0.00000077 RMS(Int)= 0.06986710 ITry= 2 IFail=0 DXMaxC= 3.50D+00 DCOld= 4.00D+00 DXMaxT= 2.21D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.05029124 RMS(Int)= 0.24643303 Iteration 2 RMS(Cart)= 0.06914838 RMS(Int)= 0.19419855 Iteration 3 RMS(Cart)= 0.07292779 RMS(Int)= 0.14419256 Iteration 4 RMS(Cart)= 0.07387054 RMS(Int)= 0.09915623 Iteration 5 RMS(Cart)= 0.07164227 RMS(Int)= 0.06506172 Iteration 6 RMS(Cart)= 0.05694646 RMS(Int)= 0.05241057 Iteration 7 RMS(Cart)= 0.02225187 RMS(Int)= 0.05185783 Iteration 8 RMS(Cart)= 0.00829148 RMS(Int)= 0.05197257 Iteration 9 RMS(Cart)= 0.00518497 RMS(Int)= 0.05216185 Iteration 10 RMS(Cart)= 0.00324804 RMS(Int)= 0.05232686 Iteration 11 RMS(Cart)= 0.00202332 RMS(Int)= 0.05244804 Iteration 12 RMS(Cart)= 0.00125502 RMS(Int)= 0.05253032 Iteration 13 RMS(Cart)= 0.00077622 RMS(Int)= 0.05258394 Iteration 14 RMS(Cart)= 0.00047919 RMS(Int)= 0.05261808 Iteration 15 RMS(Cart)= 0.00029547 RMS(Int)= 0.05263952 Iteration 16 RMS(Cart)= 0.00018205 RMS(Int)= 0.05265289 Iteration 17 RMS(Cart)= 0.00011212 RMS(Int)= 0.05266117 Iteration 18 RMS(Cart)= 0.00006903 RMS(Int)= 0.05266630 Iteration 19 RMS(Cart)= 0.00004249 RMS(Int)= 0.05266946 Iteration 20 RMS(Cart)= 0.00002616 RMS(Int)= 0.05267141 Iteration 21 RMS(Cart)= 0.00001610 RMS(Int)= 0.05267261 Iteration 22 RMS(Cart)= 0.00000991 RMS(Int)= 0.05267335 Iteration 23 RMS(Cart)= 0.00000610 RMS(Int)= 0.05267381 Iteration 24 RMS(Cart)= 0.00000375 RMS(Int)= 0.05267409 Iteration 25 RMS(Cart)= 0.00000231 RMS(Int)= 0.05267426 Iteration 26 RMS(Cart)= 0.00000142 RMS(Int)= 0.05267436 Iteration 27 RMS(Cart)= 0.00000087 RMS(Int)= 0.05267443 ITry= 3 IFail=0 DXMaxC= 2.96D+00 DCOld= 3.50D+00 DXMaxT= 2.21D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93253 -0.00023 -0.00210 0.00766 -0.00229 2.93024 R2 2.91886 -0.00013 -0.00312 0.01364 -0.01116 2.90770 R3 2.08170 0.00056 0.00150 -0.01480 -0.01034 2.07137 R4 2.08955 0.00001 -0.00004 -0.01507 -0.01210 2.07745 R5 2.86714 -0.00014 -0.00144 -0.00664 0.00044 2.86758 R6 2.09236 -0.00019 -0.00086 0.00261 0.00123 2.09359 R7 2.93551 -0.00005 0.00021 -0.00434 -0.00276 2.93275 R8 2.93329 -0.00043 -0.00216 0.00715 -0.00335 2.92994 R9 2.86668 0.00002 -0.00142 -0.00830 -0.00110 2.86558 R10 2.09241 -0.00021 -0.00090 0.00319 0.00165 2.09406 R11 2.93552 -0.00001 0.00018 -0.00325 -0.00178 2.93374 R12 2.08183 0.00050 0.00142 -0.01322 -0.00915 2.07268 R13 2.08943 0.00006 0.00003 -0.01715 -0.01369 2.07574 R14 2.03988 -0.00088 -0.00010 0.02585 0.02058 2.06046 R15 2.54402 -0.00487 -0.00333 0.06650 0.06719 2.61121 R16 2.03986 -0.00086 -0.00013 0.02536 0.02016 2.06001 R17 2.09062 -0.00014 -0.00119 0.01759 0.01288 2.10350 R18 2.93538 0.00002 0.00252 -0.05362 -0.04456 2.89082 R19 2.73232 -0.00012 -0.00176 0.00898 0.00472 2.73704 R20 2.09077 -0.00003 -0.00101 0.01714 0.01270 2.10347 R21 2.73102 -0.00006 -0.00165 -0.00746 -0.00908 2.72194 R22 2.71123 0.00190 0.00070 -0.03025 -0.02044 2.69079 R23 2.71295 0.00104 0.00071 -0.03384 -0.02099 2.69195 R24 2.07953 0.00023 0.00046 -0.00126 -0.00054 2.07898 R25 2.07783 0.00023 -0.00005 0.01169 0.00930 2.08712 A1 1.92079 -0.00035 0.00045 0.00480 0.00776 1.92855 A2 1.91516 0.00005 -0.00061 -0.00554 -0.00633 1.90883 A3 1.90187 0.00006 0.00002 0.02382 0.01803 1.91990 A4 1.93093 -0.00008 -0.00040 -0.02966 -0.01951 1.91143 A5 1.92793 0.00046 0.00040 0.01030 0.00168 1.92961 A6 1.86623 -0.00013 0.00011 -0.00324 -0.00188 1.86435 A7 1.87115 0.00020 0.00760 -0.06585 -0.04462 1.82654 A8 1.93658 -0.00032 -0.00632 0.03217 0.00743 1.94401 A9 1.89730 0.00040 -0.00129 0.03529 0.04304 1.94035 A10 1.97562 0.00020 0.00119 0.01161 0.02106 1.99669 A11 1.85319 -0.00035 -0.00663 0.01613 -0.00767 1.84553 A12 1.92630 -0.00011 0.00553 -0.02942 -0.01849 1.90781 A13 1.87139 0.00016 0.00750 -0.07491 -0.05186 1.81953 A14 1.93672 -0.00035 -0.00644 0.03290 0.00801 1.94473 A15 1.89692 0.00041 -0.00142 0.03954 0.04629 1.94321 A16 1.97521 0.00023 0.00122 0.00963 0.01953 1.99474 A17 1.85337 -0.00032 -0.00644 0.02005 -0.00447 1.84890 A18 1.92653 -0.00012 0.00565 -0.02718 -0.01678 1.90975 A19 1.92099 -0.00033 0.00044 0.00228 0.00479 1.92578 A20 1.93096 -0.00009 -0.00033 -0.03171 -0.02073 1.91023 A21 1.92753 0.00050 0.00044 0.01198 0.00319 1.93072 A22 1.91545 0.00001 -0.00058 -0.00696 -0.00723 1.90822 A23 1.90190 0.00002 -0.00016 0.02882 0.02211 1.92401 A24 1.86609 -0.00011 0.00019 -0.00375 -0.00234 1.86375 A25 2.08287 -0.00037 0.00061 0.05032 0.04432 2.12719 A26 2.00011 0.00051 0.00047 -0.00424 -0.00877 1.99134 A27 2.20005 -0.00015 -0.00181 -0.04688 -0.03614 2.16391 A28 2.00012 0.00052 0.00045 -0.00416 -0.00868 1.99144 A29 2.08268 -0.00036 0.00055 0.05086 0.04442 2.12710 A30 2.19991 -0.00016 -0.00164 -0.04610 -0.03528 2.16463 A31 1.95766 0.00010 0.00063 -0.01877 -0.04015 1.91752 A32 1.91732 -0.00042 -0.00079 0.01966 0.01477 1.93209 A33 1.91395 0.00039 -0.00101 0.07808 0.10818 2.02213 A34 1.99252 -0.00010 -0.00376 0.05799 0.07803 2.07055 A35 1.83287 -0.00022 0.00559 -0.13387 -0.07603 1.75684 A36 1.84297 0.00032 -0.00044 -0.00565 -0.08454 1.75843 A37 1.91781 -0.00039 -0.00094 0.01457 0.00977 1.92759 A38 1.95665 0.00004 0.00004 -0.02366 -0.04387 1.91278 A39 1.91730 0.00039 -0.00064 0.09715 0.12367 2.04096 A40 1.99075 0.00001 -0.00346 0.04347 0.06788 2.05863 A41 1.84388 0.00016 -0.00057 -0.00157 -0.08101 1.76286 A42 1.83120 -0.00015 0.00584 -0.12989 -0.07343 1.75777 A43 1.92093 0.00006 -0.00189 0.01116 -0.35297 1.56796 A44 1.92051 0.00020 -0.00208 0.01355 -0.34563 1.57488 A45 1.89645 -0.00073 -0.00139 -0.01260 -0.26415 1.63230 A46 1.88022 0.00036 0.00414 -0.09794 0.00612 1.88634 A47 1.89118 0.00052 -0.00045 0.07013 0.08526 1.97644 A48 1.88627 -0.00020 0.00129 -0.06331 0.02760 1.91387 A49 1.89071 0.00031 -0.00216 0.08114 0.09132 1.98203 A50 2.01628 -0.00030 -0.00151 0.01960 0.01500 2.03128 D1 -0.95386 0.00053 0.00579 -0.04325 -0.03272 -0.98658 D2 -3.11924 0.00035 0.00332 -0.03381 -0.03370 3.13025 D3 1.04254 0.00043 0.00126 -0.04076 -0.04463 0.99790 D4 1.17489 0.00024 0.00519 -0.08076 -0.05610 1.11879 D5 -0.99048 0.00005 0.00272 -0.07132 -0.05708 -1.04757 D6 -3.11189 0.00013 0.00066 -0.07827 -0.06802 3.10327 D7 -3.07033 0.00014 0.00499 -0.07409 -0.05161 -3.12194 D8 1.04747 -0.00004 0.00253 -0.06465 -0.05259 0.99488 D9 -1.07393 0.00004 0.00047 -0.07161 -0.06353 -1.13746 D10 -0.00322 0.00001 0.00061 -0.00451 -0.00306 -0.00628 D11 2.11666 -0.00025 -0.00005 -0.03262 -0.02239 2.09428 D12 -2.10393 -0.00012 0.00025 -0.04956 -0.03608 -2.14001 D13 -2.12259 0.00024 0.00133 0.01876 0.01249 -2.11010 D14 -0.00270 -0.00003 0.00067 -0.00934 -0.00684 -0.00954 D15 2.05989 0.00010 0.00097 -0.02628 -0.02053 2.03936 D16 2.09759 0.00015 0.00119 0.03486 0.02580 2.12339 D17 -2.06571 -0.00011 0.00053 0.00675 0.00646 -2.05924 D18 -0.00312 0.00002 0.00083 -0.01018 -0.00722 -0.01034 D19 -2.11695 0.00006 -0.03002 0.08086 0.03981 -2.07714 D20 1.00720 -0.00013 -0.00734 0.03337 0.01724 1.02444 D21 0.02439 -0.00008 -0.03182 0.08236 0.03077 0.05515 D22 -3.13464 -0.00027 -0.00914 0.03487 0.00819 -3.12645 D23 2.14041 -0.00032 -0.02876 0.06370 0.01506 2.15547 D24 -1.01861 -0.00051 -0.00608 0.01621 -0.00751 -1.02613 D25 -1.03648 -0.00036 -0.00100 0.03289 0.04127 -0.99520 D26 3.01368 -0.00008 0.00428 -0.01816 -0.02218 2.99151 D27 0.98491 -0.00017 -0.00259 0.09539 0.02185 1.00676 D28 0.97162 -0.00012 0.00382 -0.01834 0.00571 0.97733 D29 -1.26140 0.00016 0.00910 -0.06939 -0.05774 -1.31914 D30 2.99301 0.00008 0.00223 0.04416 -0.01371 2.97930 D31 3.11903 -0.00015 0.00423 -0.01130 0.01575 3.13478 D32 0.88600 0.00012 0.00951 -0.06235 -0.04770 0.83830 D33 -1.14277 0.00004 0.00264 0.05120 -0.00367 -1.14644 D34 0.95748 -0.00056 -0.00642 0.05649 0.04259 1.00007 D35 -1.17163 -0.00024 -0.00590 0.09914 0.06994 -1.10169 D36 3.07359 -0.00013 -0.00570 0.09101 0.06415 3.13774 D37 3.12260 -0.00038 -0.00406 0.03896 0.03734 -3.12324 D38 0.99349 -0.00006 -0.00354 0.08161 0.06469 1.05818 D39 -1.04448 0.00005 -0.00334 0.07348 0.05891 -0.98557 D40 -1.03905 -0.00047 -0.00199 0.05195 0.05319 -0.98586 D41 3.11502 -0.00016 -0.00148 0.09460 0.08054 -3.08762 D42 1.07705 -0.00005 -0.00128 0.08647 0.07476 1.15181 D43 -1.00119 -0.00006 0.00602 -0.06724 -0.04563 -1.04682 D44 2.10948 0.00001 0.03151 -0.04820 -0.01067 2.09880 D45 3.14057 0.00012 0.00802 -0.06200 -0.03138 3.10919 D46 -0.03195 0.00019 0.03351 -0.04296 0.00358 -0.02837 D47 1.02438 0.00034 0.00466 -0.04758 -0.01910 1.00528 D48 -2.14813 0.00041 0.03015 -0.02855 0.01585 -2.13228 D49 -3.00640 0.00006 -0.00452 0.03553 0.03505 -2.97135 D50 1.04101 0.00046 0.00061 -0.04279 -0.04941 0.99160 D51 -0.97707 0.00009 0.00215 -0.09181 -0.01883 -0.99591 D52 1.26850 -0.00016 -0.00926 0.09323 0.07583 1.34433 D53 -0.96727 0.00024 -0.00414 0.01491 -0.00863 -0.97590 D54 -2.98535 -0.00013 -0.00259 -0.03412 0.02194 -2.96341 D55 -0.87865 -0.00017 -0.00990 0.08481 0.06471 -0.81393 D56 -3.11442 0.00022 -0.00478 0.00649 -0.01975 -3.13417 D57 1.15068 -0.00015 -0.00323 -0.04254 0.01083 1.16150 D58 -0.00466 0.00011 0.00103 0.02110 0.01773 0.01307 D59 -3.11291 0.00004 -0.02633 -0.00150 -0.01974 -3.13265 D60 3.11813 -0.00010 0.02534 -0.02894 -0.00444 3.11369 D61 0.00988 -0.00017 -0.00202 -0.05153 -0.04192 -0.03203 D62 -0.00388 -0.00003 0.00039 0.00608 0.00531 0.00144 D63 2.21013 -0.00030 -0.00298 0.02047 0.00927 2.21940 D64 -2.07114 -0.00038 0.00194 -0.11530 -0.09869 -2.16983 D65 -2.22024 0.00027 0.00310 -0.03076 -0.01812 -2.23836 D66 -0.00624 0.00000 -0.00026 -0.01638 -0.01416 -0.02039 D67 1.99568 -0.00008 0.00465 -0.15214 -0.12211 1.87356 D68 2.05867 0.00040 -0.00144 0.10501 0.09155 2.15022 D69 -2.01051 0.00013 -0.00481 0.11940 0.09551 -1.91499 D70 -0.00860 0.00004 0.00011 -0.01637 -0.01244 -0.02104 D71 2.07342 -0.00042 0.02811 -1.00212 -0.70687 1.36654 D72 -2.10303 -0.00023 0.03158 -1.06038 -0.74729 -2.85033 D73 0.00862 -0.00030 0.02979 -1.06191 -0.72710 -0.71848 D74 -2.06201 0.00039 -0.02826 1.02374 0.72109 -1.34092 D75 0.00560 0.00023 -0.03001 1.09004 0.74551 0.75110 D76 2.11484 0.00023 -0.03140 1.07594 0.75713 2.87197 D77 -0.00044 -0.00042 0.04951 -1.78275 -1.29747 -1.29790 D78 -2.03998 0.00001 0.04647 -1.64840 -1.21272 3.03049 D79 2.05035 -0.00017 0.04595 -1.65430 -1.29685 0.75350 D80 -0.00543 0.00045 -0.04941 1.77130 1.28916 1.28372 D81 2.03023 0.00037 -0.04455 1.61441 1.18417 -3.06879 D82 -2.05653 0.00006 -0.04696 1.64987 1.29351 -0.76301 Item Value Threshold Converged? Maximum Force 0.004870 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 2.964746 0.001800 NO RMS Displacement 0.385910 0.001200 NO Predicted change in Energy=-4.924004D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.020988 0.312075 1.856639 2 6 0 3.065275 1.272231 1.230555 3 6 0 0.641417 1.956275 0.506355 4 6 0 0.597901 0.709918 1.427563 5 1 0 2.228588 -0.713547 1.530327 6 1 0 2.110718 0.321612 2.952267 7 1 0 0.132476 -0.124104 0.888318 8 1 0 -0.029825 0.908954 2.306710 9 6 0 2.817404 1.187133 -0.264100 10 1 0 3.584496 0.838449 -0.956090 11 6 0 1.536387 1.538863 -0.644410 12 1 0 1.181465 1.528098 -1.675071 13 1 0 -0.376695 2.269985 0.201430 14 1 0 4.095287 1.005837 1.539590 15 6 0 1.362421 3.144747 1.197623 16 1 0 1.227227 4.071118 0.595457 17 6 0 2.777082 2.746121 1.621879 18 1 0 3.621922 3.391777 1.292659 19 8 0 2.738691 3.052163 3.028854 20 8 0 0.808552 3.567400 2.467424 21 6 0 1.442595 2.469063 3.116194 22 1 0 1.149340 2.445977 4.176289 23 1 0 1.354313 1.517964 2.561718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550618 0.000000 3 C 2.535721 2.620586 0.000000 4 C 1.538688 2.538295 1.550459 0.000000 5 H 1.096119 2.175597 3.270410 2.167014 0.000000 6 H 1.099338 2.186126 3.288383 2.182687 1.762771 7 H 2.166651 3.266219 2.175522 1.096813 2.270089 8 H 2.182810 3.296926 2.188316 1.098433 2.887162 9 C 2.428485 1.517457 2.433126 2.831192 2.679413 10 H 3.260839 2.288925 3.471310 3.823358 3.229466 11 C 2.827560 2.433945 1.516399 2.420945 3.206552 12 H 3.828379 3.472301 2.287707 3.261334 4.049199 13 H 3.510273 3.728508 1.108126 2.210667 4.177910 14 H 2.210100 1.107878 3.728288 3.511670 2.537899 15 C 2.981953 2.531227 1.552471 2.562373 3.968295 16 H 4.043642 3.408158 2.196286 3.519392 4.976919 17 C 2.559564 1.551947 2.535610 2.988764 3.504073 18 H 3.516480 2.192302 3.400346 4.044165 4.341837 19 O 3.065497 2.551214 3.458689 3.554325 4.084894 20 O 3.527067 3.448252 2.543511 3.048096 4.606643 21 C 2.563906 2.760639 2.777787 2.580615 3.641671 22 H 3.270181 3.704839 3.737139 3.297496 4.260104 23 H 1.547824 2.181689 2.219201 1.584741 2.609169 6 7 8 9 10 6 H 0.000000 7 H 2.893440 0.000000 8 H 2.311631 1.762211 0.000000 9 C 3.404930 3.202537 3.846187 0.000000 10 H 4.208848 4.030483 4.869718 1.090349 0.000000 11 C 3.840266 2.661894 3.399840 1.381794 2.186887 12 H 4.871486 3.225075 4.207748 2.187096 2.601366 13 H 4.189330 2.542191 2.530796 3.404637 4.368087 14 H 2.530283 4.171905 4.196952 2.217916 2.552910 15 C 3.407171 3.506255 2.857830 2.843565 3.859418 16 H 4.515961 4.345588 3.808917 3.403655 4.291173 17 C 2.844682 3.971177 3.423872 2.447240 3.307122 18 H 3.803150 4.970025 4.530780 2.816239 3.402610 19 O 2.802878 4.632810 3.574845 3.785245 4.636345 20 O 3.530701 4.071592 2.792139 4.142750 5.183964 21 C 2.254952 3.661197 2.292864 3.867794 4.881612 22 H 2.633516 4.295356 2.692247 4.907563 5.903850 23 H 1.468311 2.643774 1.533545 3.199270 4.220240 11 12 13 14 15 11 C 0.000000 12 H 1.090113 0.000000 13 H 2.215822 2.549415 0.000000 14 H 3.406163 4.370030 4.836049 0.000000 15 C 2.449942 3.301313 2.186809 3.487182 0.000000 16 H 2.836401 3.409449 2.443747 4.302686 1.113124 17 C 2.851818 3.859981 3.491517 2.184725 1.529759 18 H 3.396320 4.270427 4.293965 2.444946 2.274950 19 O 4.150721 5.184075 4.279224 2.871535 2.292617 20 O 3.785263 4.632286 2.867546 4.269088 1.448378 21 C 3.875076 4.889767 3.441699 3.415185 2.035654 22 H 4.920549 5.923001 4.261368 4.207706 3.066941 23 H 3.211362 4.240325 3.022066 2.969841 2.123026 16 17 18 19 20 16 H 0.000000 17 C 2.282808 0.000000 18 H 2.584987 1.113109 0.000000 19 O 3.040430 1.440387 1.977323 0.000000 20 O 1.983250 2.294462 3.053845 2.075117 0.000000 21 C 2.994508 2.022522 2.987666 1.423903 1.424520 22 H 3.933129 3.043787 3.914527 2.051854 2.072184 23 H 3.225047 2.101413 3.203706 2.118605 2.122954 21 22 23 21 C 0.000000 22 H 1.100151 0.000000 23 H 1.104458 1.873516 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 0.700365 0.751619 1.394262 2 6 0 0.686359 1.313227 -0.051012 3 6 0 0.704922 -1.307057 -0.086181 4 6 0 0.716627 -0.786854 1.374359 5 1 0 1.589238 1.120470 1.918982 6 1 0 -0.173263 1.121300 1.949828 7 1 0 1.619098 -1.149115 1.881618 8 1 0 -0.142022 -1.190019 1.928196 9 6 0 1.913814 0.710582 -0.708926 10 1 0 2.721666 1.330889 -1.098099 11 6 0 1.927567 -0.671108 -0.718774 12 1 0 2.733971 -1.270073 -1.142211 13 1 0 0.697453 -2.414600 -0.121343 14 1 0 0.662854 2.420853 -0.053770 15 6 0 -0.516066 -0.757411 -0.871828 16 1 0 -0.600774 -1.278180 -1.851966 17 6 0 -0.528529 0.772153 -0.850904 18 1 0 -0.602419 1.306661 -1.824482 19 8 0 -1.836270 1.029010 -0.304505 20 8 0 -1.815945 -1.046005 -0.301890 21 6 0 -1.634664 -0.004993 0.653457 22 1 0 -2.483727 0.007350 1.352937 23 1 0 -0.626723 0.009470 1.104757 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0169410 1.2722704 1.1889895 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 397.1471667330 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\xlt15\Desktop\EX 2\exo\xlt15exoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999354 -0.003161 -0.035748 -0.002010 Ang= -4.12 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) = 0.450943027149E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 1.0012 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 0.032755857 -0.050738450 -0.027847761 2 6 0.010039421 -0.004847785 -0.013162395 3 6 -0.002388065 -0.001914104 -0.015754765 4 6 -0.032714334 -0.027726071 -0.042934527 5 1 0.002573675 -0.005790202 -0.000824473 6 1 0.008254076 -0.013932927 0.008599418 7 1 -0.004143618 -0.003576558 -0.002703528 8 1 -0.014500812 -0.004968611 0.001212311 9 6 -0.036031470 0.010037920 -0.016414626 10 1 -0.003895577 0.003117450 0.007064420 11 6 0.040999494 -0.006259089 0.004855375 12 1 0.000318427 0.000464769 0.008398848 13 1 0.000235097 -0.002068152 -0.000872955 14 1 -0.000515277 -0.002028240 -0.001446966 15 6 -0.024799301 0.048578224 -0.051030805 16 1 0.007744842 -0.002696941 -0.003865611 17 6 0.068376521 0.026834972 -0.032396408 18 1 -0.003895210 0.001012693 -0.007738255 19 8 0.040227216 -0.041261488 0.003735658 20 8 -0.048068151 -0.017835101 -0.023740490 21 6 -0.025713007 0.055575672 0.135381392 22 1 -0.001444201 0.001025071 -0.000971352 23 1 -0.013415601 0.038996950 0.072457494 ------------------------------------------------------------------- Cartesian Forces: Max 0.135381392 RMS 0.029640962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.134305634 RMS 0.035097623 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 10 9 DE= 1.58D-01 DEPred=-4.92D-02 R=-3.21D+00 Trust test=-3.21D+00 RLast= 3.66D+00 DXMaxT set to 1.10D+00 ITU= -1 1 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 -0.77931. Iteration 1 RMS(Cart)= 0.07782543 RMS(Int)= 0.16777100 Iteration 2 RMS(Cart)= 0.09157972 RMS(Int)= 0.11438837 Iteration 3 RMS(Cart)= 0.08029327 RMS(Int)= 0.06284325 Iteration 4 RMS(Cart)= 0.06877679 RMS(Int)= 0.01966322 Iteration 5 RMS(Cart)= 0.02506405 RMS(Int)= 0.00900610 Iteration 6 RMS(Cart)= 0.00101289 RMS(Int)= 0.00894674 Iteration 7 RMS(Cart)= 0.00000420 RMS(Int)= 0.00894674 Iteration 8 RMS(Cart)= 0.00000002 RMS(Int)= 0.00894674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93024 0.02571 0.00178 0.00000 0.00262 2.93286 R2 2.90770 0.05851 0.00870 0.00000 0.01131 2.91901 R3 2.07137 0.00615 0.00806 0.00000 0.00806 2.07942 R4 2.07745 0.00912 0.00943 0.00000 0.00943 2.08688 R5 2.86758 -0.00603 -0.00034 0.00000 -0.00215 2.86543 R6 2.09359 -0.00039 -0.00095 0.00000 -0.00095 2.09263 R7 2.93275 0.06744 0.00215 0.00000 0.00280 2.93555 R8 2.92994 0.02552 0.00261 0.00000 0.00357 2.93352 R9 2.86558 -0.00476 0.00085 0.00000 -0.00098 2.86460 R10 2.09406 -0.00056 -0.00129 0.00000 -0.00129 2.09277 R11 2.93374 0.06402 0.00138 0.00000 0.00195 2.93569 R12 2.07268 0.00581 0.00713 0.00000 0.00713 2.07981 R13 2.07574 0.00836 0.01067 0.00000 0.01067 2.08641 R14 2.06046 -0.00822 -0.01604 0.00000 -0.01604 2.04443 R15 2.61121 -0.05108 -0.05236 0.00000 -0.05675 2.55446 R16 2.06001 -0.00805 -0.01571 0.00000 -0.01571 2.04431 R17 2.10350 -0.00109 -0.01004 0.00000 -0.01004 2.09346 R18 2.89082 0.08441 0.03473 0.00000 0.03484 2.92566 R19 2.73704 0.10130 -0.00368 0.00000 -0.00431 2.73272 R20 2.10347 -0.00008 -0.00990 0.00000 -0.00990 2.09357 R21 2.72194 0.10421 0.00708 0.00000 0.00682 2.72875 R22 2.69079 0.01580 0.01593 0.00000 0.01742 2.70821 R23 2.69195 0.00899 0.01636 0.00000 0.01756 2.70951 R24 2.07898 -0.00057 0.00042 0.00000 0.00042 2.07941 R25 2.08712 -0.06889 -0.00724 0.00000 -0.00724 2.07988 A1 1.92855 -0.01165 -0.00605 0.00000 -0.00694 1.92161 A2 1.90883 0.00119 0.00493 0.00000 0.00525 1.91408 A3 1.91990 0.00475 -0.01405 0.00000 -0.01380 1.90610 A4 1.91143 0.00785 0.01520 0.00000 0.01438 1.92580 A5 1.92961 0.00446 -0.00131 0.00000 0.00009 1.92970 A6 1.86435 -0.00632 0.00147 0.00000 0.00132 1.86567 A7 1.82654 -0.02825 0.03477 0.00000 0.03484 1.86138 A8 1.94401 -0.00856 -0.00579 0.00000 -0.00379 1.94023 A9 1.94035 0.06866 -0.03354 0.00000 -0.03601 1.90433 A10 1.99669 0.00771 -0.01642 0.00000 -0.01863 1.97805 A11 1.84553 -0.02103 0.00597 0.00000 0.00882 1.85435 A12 1.90781 -0.01567 0.01441 0.00000 0.01407 1.92188 A13 1.81953 -0.02910 0.04041 0.00000 0.04048 1.86001 A14 1.94473 -0.00738 -0.00624 0.00000 -0.00427 1.94046 A15 1.94321 0.06872 -0.03607 0.00000 -0.03854 1.90466 A16 1.99474 0.00775 -0.01522 0.00000 -0.01742 1.97732 A17 1.84890 -0.01983 0.00348 0.00000 0.00633 1.85523 A18 1.90975 -0.01744 0.01308 0.00000 0.01279 1.92254 A19 1.92578 -0.00937 -0.00374 0.00000 -0.00446 1.92132 A20 1.91023 0.00593 0.01615 0.00000 0.01528 1.92551 A21 1.93072 0.00455 -0.00249 0.00000 -0.00113 1.92959 A22 1.90822 0.00019 0.00564 0.00000 0.00590 1.91412 A23 1.92401 0.00407 -0.01723 0.00000 -0.01702 1.90699 A24 1.86375 -0.00515 0.00182 0.00000 0.00170 1.86545 A25 2.12719 -0.00962 -0.03454 0.00000 -0.03497 2.09222 A26 1.99134 0.01398 0.00684 0.00000 0.00775 1.99908 A27 2.16391 -0.00442 0.02817 0.00000 0.02776 2.19167 A28 1.99144 0.01435 0.00676 0.00000 0.00767 1.99911 A29 2.12710 -0.00969 -0.03462 0.00000 -0.03503 2.09207 A30 2.16463 -0.00466 0.02750 0.00000 0.02713 2.19176 A31 1.91752 -0.02152 0.03129 0.00000 0.03500 1.95252 A32 1.93209 -0.02131 -0.01151 0.00000 -0.01185 1.92024 A33 2.02213 0.08312 -0.08431 0.00000 -0.09515 1.92697 A34 2.07055 0.02057 -0.06081 0.00000 -0.06570 2.00485 A35 1.75684 -0.02740 0.05925 0.00000 0.05423 1.81107 A36 1.75843 -0.02321 0.06588 0.00000 0.08276 1.84119 A37 1.92759 -0.01945 -0.00762 0.00000 -0.00791 1.91968 A38 1.91278 -0.02355 0.03419 0.00000 0.03778 1.95055 A39 2.04096 0.08264 -0.09637 0.00000 -0.10733 1.93364 A40 2.05863 0.02101 -0.05290 0.00000 -0.05797 2.00066 A41 1.76286 -0.02729 0.06313 0.00000 0.08021 1.84307 A42 1.75777 -0.02408 0.05722 0.00000 0.05229 1.81006 A43 1.56796 0.13431 0.27507 0.00000 0.33473 1.90269 A44 1.57488 0.13291 0.26935 0.00000 0.32824 1.90312 A45 1.63230 -0.01641 0.20585 0.00000 0.25674 1.88904 A46 1.88634 0.05024 -0.00477 0.00000 -0.01448 1.87186 A47 1.97644 -0.02423 -0.06644 0.00000 -0.07958 1.89686 A48 1.91387 0.04664 -0.02151 0.00000 -0.03061 1.88326 A49 1.98203 -0.02783 -0.07117 0.00000 -0.08417 1.89787 A50 2.03128 -0.02212 -0.01169 0.00000 -0.01008 2.02119 D1 -0.98658 -0.00752 0.02550 0.00000 0.02595 -0.96063 D2 3.13025 0.00640 0.02626 0.00000 0.02817 -3.12476 D3 0.99790 -0.01594 0.03478 0.00000 0.03764 1.03554 D4 1.11879 -0.00436 0.04372 0.00000 0.04277 1.16156 D5 -1.04757 0.00956 0.04448 0.00000 0.04500 -1.00257 D6 3.10327 -0.01278 0.05301 0.00000 0.05446 -3.12545 D7 -3.12194 -0.00856 0.04022 0.00000 0.03943 -3.08252 D8 0.99488 0.00536 0.04099 0.00000 0.04166 1.03654 D9 -1.13746 -0.01698 0.04951 0.00000 0.05112 -1.08635 D10 -0.00628 0.00090 0.00238 0.00000 0.00239 -0.00388 D11 2.09428 -0.00096 0.01745 0.00000 0.01672 2.11100 D12 -2.14001 -0.00096 0.02811 0.00000 0.02751 -2.11250 D13 -2.11010 0.00173 -0.00973 0.00000 -0.00898 -2.11908 D14 -0.00954 -0.00013 0.00533 0.00000 0.00534 -0.00420 D15 2.03936 -0.00013 0.01600 0.00000 0.01613 2.05549 D16 2.12339 0.00204 -0.02010 0.00000 -0.01950 2.10389 D17 -2.05924 0.00018 -0.00504 0.00000 -0.00518 -2.06442 D18 -0.01034 0.00018 0.00563 0.00000 0.00562 -0.00472 D19 -2.07714 0.02638 -0.03103 0.00000 -0.03159 -2.10873 D20 1.02444 0.02473 -0.01344 0.00000 -0.01270 1.01175 D21 0.05515 0.00049 -0.02398 0.00000 -0.02329 0.03186 D22 -3.12645 -0.00116 -0.00638 0.00000 -0.00440 -3.13085 D23 2.15547 -0.02902 -0.01174 0.00000 -0.01083 2.14464 D24 -1.02613 -0.03067 0.00586 0.00000 0.00806 -1.01807 D25 -0.99520 0.02023 -0.03216 0.00000 -0.03541 -1.03061 D26 2.99151 0.02700 0.01728 0.00000 0.01812 3.00963 D27 1.00676 0.02394 -0.01703 0.00000 -0.00630 1.00046 D28 0.97733 0.00810 -0.00445 0.00000 -0.00722 0.97011 D29 -1.31914 0.01487 0.04500 0.00000 0.04631 -1.27283 D30 2.97930 0.01181 0.01068 0.00000 0.02188 3.00118 D31 3.13478 -0.00436 -0.01228 0.00000 -0.01617 3.11861 D32 0.83830 0.00240 0.03717 0.00000 0.03736 0.87566 D33 -1.14644 -0.00065 0.00286 0.00000 0.01293 -1.13351 D34 1.00007 0.00515 -0.03319 0.00000 -0.03362 0.96645 D35 -1.10169 0.00355 -0.05451 0.00000 -0.05354 -1.15523 D36 3.13774 0.00732 -0.05000 0.00000 -0.04916 3.08858 D37 -3.12324 -0.00829 -0.02910 0.00000 -0.03104 3.12891 D38 1.05818 -0.00989 -0.05042 0.00000 -0.05095 1.00723 D39 -0.98557 -0.00612 -0.04591 0.00000 -0.04658 -1.03215 D40 -0.98586 0.01300 -0.04145 0.00000 -0.04433 -1.03019 D41 -3.08762 0.01140 -0.06277 0.00000 -0.06425 3.13132 D42 1.15181 0.01518 -0.05826 0.00000 -0.05987 1.09194 D43 -1.04682 -0.02377 0.03556 0.00000 0.03485 -1.01197 D44 2.09880 -0.02584 0.00832 0.00000 0.00863 2.10743 D45 3.10919 0.00096 0.02445 0.00000 0.02256 3.13175 D46 -0.02837 -0.00111 -0.00279 0.00000 -0.00366 -0.03203 D47 1.00528 0.03184 0.01489 0.00000 0.01272 1.01800 D48 -2.13228 0.02978 -0.01235 0.00000 -0.01350 -2.14579 D49 -2.97135 -0.02860 -0.02732 0.00000 -0.02803 -2.99938 D50 0.99160 -0.02027 0.03850 0.00000 0.04167 1.03327 D51 -0.99591 -0.02796 0.01468 0.00000 0.00401 -0.99190 D52 1.34433 -0.01621 -0.05910 0.00000 -0.06027 1.28407 D53 -0.97590 -0.00788 0.00673 0.00000 0.00943 -0.96647 D54 -2.96341 -0.01557 -0.01710 0.00000 -0.02823 -2.99164 D55 -0.81393 -0.00332 -0.05043 0.00000 -0.05054 -0.86448 D56 -3.13417 0.00501 0.01539 0.00000 0.01916 -3.11501 D57 1.16150 -0.00269 -0.00844 0.00000 -0.01850 1.14301 D58 0.01307 0.00054 -0.01382 0.00000 -0.01380 -0.00074 D59 -3.13265 0.00264 0.01539 0.00000 0.01399 -3.11867 D60 3.11369 -0.00127 0.00346 0.00000 0.00465 3.11834 D61 -0.03203 0.00083 0.03266 0.00000 0.03244 0.00041 D62 0.00144 -0.00027 -0.00414 0.00000 -0.00413 -0.00269 D63 2.21940 -0.03405 -0.00722 0.00000 -0.00692 2.21249 D64 -2.16983 -0.07184 0.07691 0.00000 0.08000 -2.08982 D65 -2.23836 0.03357 0.01412 0.00000 0.01396 -2.22440 D66 -0.02039 -0.00022 0.01103 0.00000 0.01117 -0.00923 D67 1.87356 -0.03800 0.09516 0.00000 0.09809 1.97165 D68 2.15022 0.07347 -0.07135 0.00000 -0.07448 2.07575 D69 -1.91499 0.03969 -0.07443 0.00000 -0.07727 -1.99226 D70 -0.02104 0.00190 0.00970 0.00000 0.00965 -0.01139 D71 1.36654 0.02287 0.55087 0.00000 0.54667 1.91321 D72 -2.85033 0.01853 0.58237 0.00000 0.57518 -2.27515 D73 -0.71848 0.02329 0.56663 0.00000 0.55774 -0.16075 D74 -1.34092 -0.02529 -0.56195 0.00000 -0.55741 -1.89833 D75 0.75110 -0.02570 -0.58098 0.00000 -0.57154 0.17956 D76 2.87197 -0.02073 -0.59003 0.00000 -0.58238 2.28959 D77 -1.29790 0.10735 1.01113 0.00000 1.01199 -0.28591 D78 3.03049 0.05364 0.94508 0.00000 0.93907 -2.31363 D79 0.75350 0.06039 1.01065 0.00000 1.01893 1.77243 D80 1.28372 -0.10798 -1.00465 0.00000 -1.00555 0.27817 D81 -3.06879 -0.05100 -0.92283 0.00000 -0.91592 2.29847 D82 -0.76301 -0.06384 -1.00804 0.00000 -1.01652 -1.77954 Item Value Threshold Converged? Maximum Force 0.134306 0.000450 NO RMS Force 0.035098 0.000300 NO Maximum Displacement 2.474535 0.001800 NO RMS Displacement 0.317572 0.001200 NO Predicted change in Energy=-1.765806D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046057 0.193080 1.681695 2 6 0 3.077798 1.199193 1.105537 3 6 0 0.661736 1.883239 0.389546 4 6 0 0.616958 0.595649 1.255511 5 1 0 2.279748 -0.821630 1.325891 6 1 0 2.131911 0.174885 2.782530 7 1 0 0.144653 -0.218359 0.684889 8 1 0 -0.016027 0.774871 2.142191 9 6 0 2.853127 1.241345 -0.393452 10 1 0 3.658278 0.978697 -1.066635 11 6 0 1.602430 1.595997 -0.763917 12 1 0 1.242782 1.663272 -1.781964 13 1 0 -0.353594 2.181198 0.062800 14 1 0 4.111161 0.917160 1.386416 15 6 0 1.316649 3.027153 1.211687 16 1 0 1.241829 4.003193 0.693036 17 6 0 2.750051 2.622610 1.634315 18 1 0 3.535947 3.353682 1.359944 19 8 0 2.750274 2.645641 3.078126 20 8 0 0.594660 3.237573 2.446858 21 6 0 1.402184 2.788124 3.543087 22 1 0 1.402951 3.578282 4.308905 23 1 0 1.036464 1.803252 3.871185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552002 0.000000 3 C 2.538234 2.611115 0.000000 4 C 1.544674 2.538207 1.552350 0.000000 5 H 1.100383 2.183842 3.288012 2.185979 0.000000 6 H 1.104328 2.180875 3.287288 2.191782 1.771072 7 H 2.185919 3.284774 2.184335 1.100586 2.309426 8 H 2.191513 3.290358 2.181652 1.104080 2.913030 9 C 2.460986 1.516319 2.413982 2.852447 2.746046 10 H 3.281732 2.259183 3.452235 3.845610 3.296316 11 C 2.854120 2.414337 1.515879 2.459663 3.266646 12 H 3.847550 3.452581 2.258640 3.279898 4.112030 13 H 3.511661 3.718345 1.107446 2.208732 4.188897 14 H 2.208197 1.107373 3.718278 3.511404 2.526089 15 C 2.963936 2.540541 1.553502 2.530554 3.969097 16 H 4.017611 3.376885 2.218743 3.509730 4.975610 17 C 2.529915 1.553428 2.541098 2.966841 3.489856 18 H 3.508946 2.217306 3.371196 4.017232 4.360324 19 O 2.908780 2.467912 3.488798 3.474972 3.913271 20 O 3.458463 3.481395 2.463991 2.898201 4.535771 21 C 3.257853 3.357682 3.363317 3.264434 4.326246 22 H 4.333060 4.327440 4.334045 4.340173 5.387612 23 H 2.899276 3.490092 3.502660 2.911364 3.861901 6 7 8 9 10 6 H 0.000000 7 H 2.916150 0.000000 8 H 2.320270 1.770891 0.000000 9 C 3.427003 3.260274 3.857347 0.000000 10 H 4.218054 4.104429 4.882481 1.081863 0.000000 11 C 3.857097 2.741540 3.426239 1.351764 2.167766 12 H 4.882668 3.291168 4.215785 2.167763 2.610547 13 H 4.195230 2.528462 2.532898 3.372617 4.337827 14 H 2.533286 4.185060 4.198229 2.203560 2.495266 15 C 3.356729 3.490622 2.777524 2.850674 3.856183 16 H 4.451311 4.361808 3.755571 3.377061 4.252440 17 C 2.773419 3.969963 3.365006 2.455678 3.289750 18 H 3.754972 4.971524 4.458553 2.828888 3.397617 19 O 2.564057 4.551850 3.468166 3.746262 4.558751 20 O 3.443236 3.905190 2.555515 4.141613 5.180049 21 C 2.817794 4.334699 2.833200 4.471476 5.441830 22 H 3.800567 5.397341 3.816708 5.447609 6.382850 23 H 2.244271 3.877463 2.270402 4.669382 5.651183 11 12 13 14 15 11 C 0.000000 12 H 1.081800 0.000000 13 H 2.202714 2.493956 0.000000 14 H 3.373201 4.338538 4.825328 0.000000 15 C 2.456194 3.290528 2.196656 3.505980 0.000000 16 H 2.836783 3.406003 2.502447 4.270532 1.107814 17 C 2.849997 3.855275 3.506724 2.196050 1.548195 18 H 3.367303 4.241187 4.264485 2.503639 2.248084 19 O 4.144948 5.182475 4.352229 2.775165 2.384203 20 O 3.744255 4.558664 2.774680 4.344494 1.446095 21 C 4.473427 5.444893 3.945062 3.935770 2.345181 22 H 5.450025 6.386830 4.802781 4.791337 3.147054 23 H 4.674125 5.658644 4.071720 4.051295 2.940981 16 17 18 19 20 16 H 0.000000 17 C 2.250944 0.000000 18 H 2.475804 1.107871 0.000000 19 O 3.131614 1.443995 2.017610 0.000000 20 O 2.020122 2.384138 3.137839 2.322834 0.000000 21 C 3.102402 2.342552 3.104660 1.433122 1.433812 22 H 3.644314 3.143473 3.646435 2.049370 2.058309 23 H 3.870730 2.934504 3.867503 2.067779 2.069100 21 22 23 21 C 0.000000 22 H 1.100376 0.000000 23 H 1.100624 1.864576 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 0.682978 0.762533 1.422415 2 6 0 0.782892 1.306845 -0.027569 3 6 0 0.791081 -1.304184 -0.047152 4 6 0 0.691144 -0.782080 1.411344 5 1 0 1.523697 1.145195 2.020416 6 1 0 -0.242573 1.142201 1.890119 7 1 0 1.538645 -1.164097 2.000491 8 1 0 -0.227933 -1.177990 1.877762 9 6 0 2.022784 0.685341 -0.640450 10 1 0 2.819389 1.319819 -1.005536 11 6 0 2.026598 -0.666376 -0.650965 12 1 0 2.826805 -1.290642 -1.025466 13 1 0 0.811418 -2.411083 -0.075390 14 1 0 0.795833 2.414083 -0.039017 15 6 0 -0.418225 -0.770087 -0.863048 16 1 0 -0.472406 -1.229871 -1.869485 17 6 0 -0.421881 0.778074 -0.853439 18 1 0 -0.469085 1.245897 -1.856580 19 8 0 -1.671557 1.159637 -0.238751 20 8 0 -1.661477 -1.163174 -0.237750 21 6 0 -2.288007 -0.003796 0.327156 22 1 0 -3.341998 -0.001027 0.011049 23 1 0 -2.113715 -0.001821 1.413890 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9999918 1.1915305 1.0840354 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 389.5043032146 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\xlt15\Desktop\EX 2\exo\xlt15exoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000818 -0.000022 -0.000349 Ang= -0.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999291 0.002270 0.037553 0.001704 Ang= 4.32 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) = -0.113171848815 A.U. after 13 cycles NFock= 12 Conv=0.26D-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 0.000163956 0.001353112 0.000809212 2 6 -0.000837957 -0.000954617 -0.002182679 3 6 0.001231628 -0.001588223 -0.001624960 4 6 0.000160804 0.001384250 0.000784166 5 1 0.000751914 -0.001340367 -0.000175005 6 1 0.000498901 -0.000447070 0.000341018 7 1 -0.001071153 -0.000715586 -0.000712853 8 1 -0.000788488 0.000033884 0.000039300 9 6 -0.009237022 0.003557876 -0.004894513 10 1 -0.001291837 0.000599063 0.002016301 11 6 0.011005312 -0.002183352 0.000897733 12 1 0.000209536 0.000189319 0.002392757 13 1 0.000078792 -0.000801499 0.000195190 14 1 -0.000481456 -0.000662042 -0.000084682 15 6 -0.005311574 0.001127835 -0.001525180 16 1 0.000979915 -0.000576380 -0.000206424 17 6 0.005433783 -0.000927455 -0.000093451 18 1 -0.000548559 0.000018960 -0.000711307 19 8 0.001499241 0.001807733 -0.001779610 20 8 0.001273424 0.002438546 -0.001449086 21 6 -0.002430640 -0.002377728 0.006704018 22 1 -0.000639683 -0.000125241 -0.000272462 23 1 -0.000648837 0.000188980 0.001532517 ------------------------------------------------------------------- Cartesian Forces: Max 0.011005312 RMS 0.002491361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010084132 RMS 0.001257852 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 11 ITU= 0 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00136 0.00484 0.00561 0.00782 0.01297 Eigenvalues --- 0.01576 0.02070 0.02810 0.03279 0.03711 Eigenvalues --- 0.04036 0.04428 0.04528 0.05054 0.05140 Eigenvalues --- 0.05230 0.05236 0.05656 0.06672 0.07041 Eigenvalues --- 0.07797 0.07899 0.07958 0.08144 0.08561 Eigenvalues --- 0.08673 0.09441 0.09821 0.09898 0.10587 Eigenvalues --- 0.11835 0.11985 0.12711 0.15963 0.16225 Eigenvalues --- 0.16957 0.18850 0.21641 0.24924 0.25759 Eigenvalues --- 0.27024 0.27207 0.27585 0.29455 0.29847 Eigenvalues --- 0.30521 0.31216 0.31460 0.31481 0.31547 Eigenvalues --- 0.31578 0.31582 0.31582 0.31585 0.32057 Eigenvalues --- 0.32184 0.36678 0.37253 0.38084 0.38680 Eigenvalues --- 0.42341 0.49149 1.13422 RFO step: Lambda=-3.07910557D-04 EMin= 1.36392537D-03 Quartic linear search produced a step of -0.23156. Iteration 1 RMS(Cart)= 0.00904090 RMS(Int)= 0.00047690 Iteration 2 RMS(Cart)= 0.00005485 RMS(Int)= 0.00047451 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93286 -0.00005 -0.00008 -0.00067 -0.00071 2.93215 R2 2.91901 0.00069 -0.00003 0.00043 0.00049 2.91950 R3 2.07942 0.00145 0.00053 0.00010 0.00062 2.08005 R4 2.08688 0.00039 0.00062 -0.00046 0.00015 2.08703 R5 2.86543 0.00033 0.00040 -0.00079 -0.00048 2.86495 R6 2.09263 -0.00030 -0.00006 -0.00030 -0.00036 2.09227 R7 2.93555 0.00043 -0.00001 0.00065 0.00069 2.93624 R8 2.93352 -0.00025 -0.00005 0.00011 0.00009 2.93361 R9 2.86460 0.00065 0.00048 -0.00073 -0.00035 2.86425 R10 2.09277 -0.00035 -0.00008 -0.00031 -0.00040 2.09237 R11 2.93569 0.00039 -0.00004 -0.00028 -0.00027 2.93542 R12 2.07981 0.00136 0.00047 0.00017 0.00063 2.08044 R13 2.08641 0.00049 0.00070 -0.00054 0.00016 2.08656 R14 2.04443 -0.00236 -0.00105 -0.00039 -0.00144 2.04299 R15 2.55446 -0.01008 -0.00242 -0.00371 -0.00636 2.54811 R16 2.04431 -0.00231 -0.00103 -0.00039 -0.00142 2.04288 R17 2.09346 -0.00048 -0.00066 0.00015 -0.00051 2.09296 R18 2.92566 0.00129 0.00225 0.00165 0.00386 2.92953 R19 2.73272 0.00185 -0.00009 0.00409 0.00394 2.73667 R20 2.09357 -0.00020 -0.00065 0.00038 -0.00027 2.09331 R21 2.72875 0.00225 0.00052 0.00362 0.00411 2.73286 R22 2.70821 0.00429 0.00070 0.00419 0.00503 2.71324 R23 2.70951 0.00326 0.00080 0.00081 0.00174 2.71125 R24 2.07941 -0.00028 0.00003 -0.00100 -0.00097 2.07844 R25 2.07988 0.00050 -0.00048 0.00122 0.00075 2.08062 A1 1.92161 -0.00077 -0.00019 -0.00076 -0.00099 1.92062 A2 1.91408 0.00002 0.00025 -0.00155 -0.00128 1.91279 A3 1.90610 0.00013 -0.00098 0.00229 0.00133 1.90743 A4 1.92580 -0.00005 0.00119 -0.00143 -0.00028 1.92552 A5 1.92970 0.00106 -0.00041 0.00270 0.00236 1.93207 A6 1.86567 -0.00037 0.00013 -0.00125 -0.00113 1.86454 A7 1.86138 0.00034 0.00226 -0.00315 -0.00087 1.86051 A8 1.94023 -0.00079 -0.00084 -0.00002 -0.00078 1.93945 A9 1.90433 0.00126 -0.00163 0.00490 0.00316 1.90749 A10 1.97805 0.00051 -0.00056 0.00021 -0.00047 1.97758 A11 1.85435 -0.00104 -0.00027 -0.00115 -0.00128 1.85307 A12 1.92188 -0.00021 0.00102 -0.00065 0.00035 1.92223 A13 1.86001 0.00030 0.00263 -0.00106 0.00159 1.86160 A14 1.94046 -0.00080 -0.00087 0.00005 -0.00073 1.93974 A15 1.90466 0.00126 -0.00179 0.00525 0.00335 1.90802 A16 1.97732 0.00058 -0.00049 0.00014 -0.00046 1.97686 A17 1.85523 -0.00099 -0.00043 -0.00371 -0.00400 1.85122 A18 1.92254 -0.00029 0.00092 -0.00058 0.00032 1.92286 A19 1.92132 -0.00071 -0.00008 0.00016 0.00003 1.92136 A20 1.92551 -0.00009 0.00126 -0.00142 -0.00019 1.92532 A21 1.92959 0.00112 -0.00048 0.00223 0.00182 1.93141 A22 1.91412 -0.00001 0.00031 -0.00129 -0.00096 1.91316 A23 1.90699 0.00004 -0.00118 0.00175 0.00058 1.90757 A24 1.86545 -0.00033 0.00015 -0.00147 -0.00133 1.86412 A25 2.09222 -0.00131 -0.00216 0.00067 -0.00158 2.09064 A26 1.99908 0.00119 0.00024 0.00065 0.00090 1.99999 A27 2.19167 0.00011 0.00194 -0.00097 0.00089 2.19256 A28 1.99911 0.00117 0.00023 0.00047 0.00074 1.99985 A29 2.09207 -0.00126 -0.00217 0.00046 -0.00177 2.09030 A30 2.19176 0.00008 0.00189 -0.00120 0.00063 2.19239 A31 1.95252 0.00009 0.00119 -0.00334 -0.00200 1.95052 A32 1.92024 -0.00098 -0.00068 -0.00083 -0.00154 1.91870 A33 1.92697 0.00193 -0.00302 0.01270 0.00912 1.93609 A34 2.00485 -0.00031 -0.00285 -0.00015 -0.00322 2.00163 A35 1.81107 -0.00023 0.00505 -0.00433 0.00049 1.81156 A36 1.84119 -0.00030 0.00041 -0.00324 -0.00196 1.83922 A37 1.91968 -0.00086 -0.00043 -0.00032 -0.00077 1.91891 A38 1.95055 -0.00001 0.00141 -0.00277 -0.00121 1.94934 A39 1.93364 0.00189 -0.00378 0.01122 0.00688 1.94052 A40 2.00066 -0.00009 -0.00229 0.00062 -0.00189 1.99877 A41 1.84307 -0.00067 0.00019 -0.00533 -0.00426 1.83881 A42 1.81006 -0.00010 0.00490 -0.00294 0.00172 1.81178 A43 1.90269 0.00232 0.00422 0.00136 0.00881 1.91150 A44 1.90312 0.00252 0.00403 0.00073 0.00794 1.91105 A45 1.88904 -0.00396 0.00172 -0.01442 -0.00997 1.87907 A46 1.87186 0.00126 0.00194 -0.00156 -0.00031 1.87155 A47 1.89686 0.00176 -0.00132 0.00921 0.00730 1.90416 A48 1.88326 0.00017 0.00070 -0.00450 -0.00445 1.87880 A49 1.89787 0.00133 -0.00166 0.00927 0.00701 1.90488 A50 2.02119 -0.00090 -0.00114 0.00043 -0.00068 2.02051 D1 -0.96063 0.00117 0.00157 -0.00077 0.00081 -0.95982 D2 -3.12476 0.00080 0.00128 0.00109 0.00245 -3.12231 D3 1.03554 0.00074 0.00162 -0.00136 0.00040 1.03594 D4 1.16156 0.00062 0.00309 -0.00405 -0.00101 1.16055 D5 -1.00257 0.00025 0.00280 -0.00219 0.00063 -1.00194 D6 -3.12545 0.00019 0.00314 -0.00464 -0.00142 -3.12688 D7 -3.08252 0.00026 0.00282 -0.00512 -0.00235 -3.08486 D8 1.03654 -0.00011 0.00253 -0.00326 -0.00070 1.03584 D9 -1.08635 -0.00017 0.00287 -0.00571 -0.00275 -1.08910 D10 -0.00388 -0.00001 0.00015 -0.00166 -0.00151 -0.00539 D11 2.11100 -0.00054 0.00131 -0.00409 -0.00281 2.10818 D12 -2.11250 -0.00031 0.00198 -0.00540 -0.00344 -2.11594 D13 -2.11908 0.00051 -0.00081 0.00171 0.00093 -2.11815 D14 -0.00420 -0.00003 0.00035 -0.00072 -0.00038 -0.00458 D15 2.05549 0.00020 0.00102 -0.00203 -0.00101 2.05449 D16 2.10389 0.00034 -0.00146 0.00247 0.00104 2.10492 D17 -2.06442 -0.00020 -0.00030 0.00004 -0.00027 -2.06469 D18 -0.00472 0.00003 0.00037 -0.00127 -0.00090 -0.00563 D19 -2.10873 0.00029 -0.00191 -0.00978 -0.01169 -2.12041 D20 1.01175 -0.00004 -0.00105 0.00760 0.00659 1.01834 D21 0.03186 -0.00015 -0.00173 -0.01189 -0.01357 0.01829 D22 -3.13085 -0.00048 -0.00088 0.00549 0.00470 -3.12614 D23 2.14464 -0.00082 -0.00098 -0.01335 -0.01428 2.13036 D24 -1.01807 -0.00114 -0.00013 0.00402 0.00399 -1.01408 D25 -1.03061 -0.00057 -0.00136 0.00249 0.00097 -1.02965 D26 3.00963 0.00025 0.00094 0.00408 0.00503 3.01467 D27 1.00046 -0.00079 -0.00360 0.00245 -0.00063 0.99983 D28 0.97011 -0.00011 0.00035 0.00058 0.00081 0.97092 D29 -1.27283 0.00071 0.00265 0.00217 0.00488 -1.26795 D30 3.00118 -0.00033 -0.00189 0.00054 -0.00078 3.00040 D31 3.11861 -0.00026 0.00010 -0.00027 -0.00036 3.11825 D32 0.87566 0.00056 0.00239 0.00132 0.00371 0.87937 D33 -1.13351 -0.00048 -0.00214 -0.00031 -0.00195 -1.13546 D34 0.96645 -0.00124 -0.00208 0.00095 -0.00113 0.96532 D35 -1.15523 -0.00067 -0.00380 0.00345 -0.00029 -1.15552 D36 3.08858 -0.00028 -0.00347 0.00495 0.00152 3.09010 D37 3.12891 -0.00082 -0.00146 0.00045 -0.00110 3.12781 D38 1.00723 -0.00025 -0.00318 0.00295 -0.00026 1.00697 D39 -1.03215 0.00014 -0.00286 0.00445 0.00156 -1.03059 D40 -1.03019 -0.00086 -0.00205 0.00328 0.00108 -1.02911 D41 3.13132 -0.00028 -0.00377 0.00577 0.00192 3.13324 D42 1.09194 0.00011 -0.00345 0.00727 0.00374 1.09568 D43 -1.01197 0.00004 0.00250 0.00451 0.00696 -1.00501 D44 2.10743 -0.00029 0.00047 -0.00783 -0.00734 2.10009 D45 3.13175 0.00047 0.00204 0.00510 0.00705 3.13880 D46 -0.03203 0.00014 0.00002 -0.00724 -0.00725 -0.03929 D47 1.01800 0.00116 0.00148 0.00826 0.00964 1.02764 D48 -2.14579 0.00083 -0.00054 -0.00408 -0.00467 -2.15045 D49 -2.99938 -0.00033 -0.00163 -0.00600 -0.00764 -3.00702 D50 1.03327 0.00081 0.00179 -0.00248 -0.00053 1.03274 D51 -0.99190 0.00063 0.00343 -0.00550 -0.00259 -0.99449 D52 1.28407 -0.00077 -0.00360 -0.00538 -0.00902 1.27505 D53 -0.96647 0.00037 -0.00019 -0.00186 -0.00191 -0.96838 D54 -2.99164 0.00018 0.00145 -0.00487 -0.00397 -2.99561 D55 -0.86448 -0.00068 -0.00328 -0.00287 -0.00614 -0.87062 D56 -3.11501 0.00046 0.00014 0.00065 0.00097 -3.11404 D57 1.14301 0.00028 0.00178 -0.00237 -0.00109 1.14191 D58 -0.00074 -0.00001 -0.00091 -0.00824 -0.00915 -0.00989 D59 -3.11867 0.00036 0.00133 0.00489 0.00616 -3.11251 D60 3.11834 -0.00038 -0.00005 0.01031 0.01033 3.12867 D61 0.00041 -0.00001 0.00219 0.02344 0.02564 0.02605 D62 -0.00269 -0.00012 -0.00027 -0.00072 -0.00099 -0.00368 D63 2.21249 -0.00095 -0.00055 -0.00426 -0.00479 2.20770 D64 -2.08982 -0.00153 0.00433 -0.01081 -0.00629 -2.09612 D65 -2.22440 0.00085 0.00096 0.00468 0.00564 -2.21876 D66 -0.00923 0.00003 0.00069 0.00115 0.00184 -0.00738 D67 1.97165 -0.00055 0.00556 -0.00540 0.00034 1.97199 D68 2.07575 0.00148 -0.00395 0.01203 0.00789 2.08364 D69 -1.99226 0.00066 -0.00423 0.00850 0.00409 -1.98817 D70 -0.01139 0.00007 0.00065 0.00195 0.00259 -0.00880 D71 1.91321 -0.00089 0.03710 -0.03716 -0.00015 1.91306 D72 -2.27515 0.00004 0.03986 -0.03724 0.00236 -2.27279 D73 -0.16075 -0.00056 0.03922 -0.04092 -0.00195 -0.16270 D74 -1.89833 0.00082 -0.03790 0.03522 -0.00257 -1.90091 D75 0.17956 0.00039 -0.04028 0.03765 -0.00238 0.17719 D76 2.28959 -0.00006 -0.04046 0.03456 -0.00562 2.28397 D77 -0.28591 -0.00002 0.06611 -0.06319 0.00283 -0.28308 D78 -2.31363 0.00113 0.06337 -0.04979 0.01318 -2.30045 D79 1.77243 0.00032 0.06436 -0.05510 0.00961 1.78205 D80 0.27817 0.00008 -0.06567 0.06426 -0.00132 0.27685 D81 2.29847 -0.00041 -0.06212 0.05262 -0.00905 2.28943 D82 -1.77954 -0.00055 -0.06414 0.05622 -0.00828 -1.78782 Item Value Threshold Converged? Maximum Force 0.010084 0.000450 NO RMS Force 0.001258 0.000300 NO Maximum Displacement 0.057118 0.001800 NO RMS Displacement 0.009052 0.001200 NO Predicted change in Energy=-1.963045D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046223 0.185828 1.677009 2 6 0 3.076486 1.194869 1.104352 3 6 0 0.661645 1.879989 0.389833 4 6 0 0.617074 0.588648 1.250298 5 1 0 2.281745 -0.827051 1.316211 6 1 0 2.132651 0.161326 2.777758 7 1 0 0.147079 -0.223304 0.674220 8 1 0 -0.019594 0.761919 2.135625 9 6 0 2.850887 1.240788 -0.394130 10 1 0 3.659616 0.991440 -1.066858 11 6 0 1.605170 1.601535 -0.763230 12 1 0 1.244027 1.667142 -1.780055 13 1 0 -0.353541 2.176833 0.062343 14 1 0 4.109835 0.911625 1.383305 15 6 0 1.314758 3.023898 1.213142 16 1 0 1.243934 3.997872 0.690634 17 6 0 2.750330 2.618370 1.634951 18 1 0 3.535030 3.348888 1.356282 19 8 0 2.747796 2.649278 3.080786 20 8 0 0.598061 3.243822 2.452177 21 6 0 1.400978 2.799583 3.555097 22 1 0 1.408016 3.602243 4.307020 23 1 0 1.029824 1.822570 3.901410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551625 0.000000 3 C 2.538515 2.609863 0.000000 4 C 1.544931 2.537225 1.552400 0.000000 5 H 1.100714 2.182810 3.288003 2.186248 0.000000 6 H 1.104409 2.181587 3.289354 2.193790 1.770660 7 H 2.186258 3.282934 2.183917 1.100922 2.309429 8 H 2.193128 3.291912 2.182191 1.104162 2.914177 9 C 2.459683 1.516065 2.411630 2.849447 2.743201 10 H 3.283421 2.257338 3.449537 3.845584 3.299160 11 C 2.855437 2.412055 1.515695 2.461009 3.268006 12 H 3.845660 3.449747 2.256743 3.277081 4.109103 13 H 3.511426 3.716870 1.107235 2.208090 4.188107 14 H 2.207155 1.107181 3.716817 3.510182 2.523769 15 C 2.967298 2.541824 1.553358 2.533493 3.971838 16 H 4.018492 3.374350 2.216973 3.511265 4.974764 17 C 2.532745 1.553792 2.541285 2.969598 3.491718 18 H 3.510606 2.216648 3.368684 4.018037 4.360137 19 O 2.920853 2.475810 3.490711 3.483800 3.926295 20 O 3.471222 3.486751 2.473326 2.914588 4.549419 21 C 3.282571 3.374698 3.378041 3.288592 4.352107 22 H 4.358458 4.340083 4.343682 4.364733 5.415439 23 H 2.942780 3.522268 3.531292 2.953189 3.907820 6 7 8 9 10 6 H 0.000000 7 H 2.918101 0.000000 8 H 2.324910 1.770353 0.000000 9 C 3.426657 3.255076 3.855988 0.000000 10 H 4.219216 4.104251 4.883151 1.081102 0.000000 11 C 3.858890 2.742686 3.427561 1.348401 2.164522 12 H 4.881680 3.286419 4.212923 2.164386 2.607738 13 H 4.197249 2.526989 2.532194 3.369407 4.334246 14 H 2.533121 4.182619 4.200069 2.202856 2.492462 15 C 3.363227 3.492597 2.783527 2.849999 3.850668 16 H 4.457016 4.361386 3.762432 3.370537 4.238270 17 C 2.779317 3.971780 3.371878 2.454591 3.282298 18 H 3.761357 4.970310 4.464878 2.824195 3.383001 19 O 2.580724 4.561471 3.480503 3.750935 4.558815 20 O 3.458721 3.922433 2.577119 4.145942 5.179764 21 C 2.846050 4.359996 2.860944 4.486476 5.452824 22 H 3.834533 5.424206 3.849735 5.455195 6.384713 23 H 2.288789 3.921683 2.311764 4.701745 5.682453 11 12 13 14 15 11 C 0.000000 12 H 1.081047 0.000000 13 H 2.202064 2.491273 0.000000 14 H 3.370005 4.334802 4.823631 0.000000 15 C 2.452244 3.287099 2.196606 3.507579 0.000000 16 H 2.826064 3.396558 2.502570 4.268266 1.107545 17 C 2.845456 3.851760 3.507431 2.196488 1.550240 18 H 3.357072 4.232444 4.262508 2.504273 2.248492 19 O 4.144855 5.182055 4.353447 2.784965 2.383702 20 O 3.748362 4.562344 2.784837 4.349044 1.448181 21 C 4.486085 5.456272 3.957965 3.952084 2.354252 22 H 5.454276 6.389366 4.811669 4.804930 3.148851 23 H 4.705183 5.687627 4.096052 4.081316 2.958237 16 17 18 19 20 16 H 0.000000 17 C 2.250331 0.000000 18 H 2.472527 1.107730 0.000000 19 O 3.129398 1.446168 2.020669 0.000000 20 O 2.022073 2.385647 3.136528 2.317325 0.000000 21 C 3.108972 2.353837 3.112988 1.435786 1.434732 22 H 3.641661 3.147977 3.646262 2.051049 2.055465 23 H 3.884182 2.954704 3.883733 2.075644 2.075248 21 22 23 21 C 0.000000 22 H 1.099864 0.000000 23 H 1.101019 1.864077 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 0.695711 0.766605 1.421997 2 6 0 0.787685 1.305635 -0.030080 3 6 0 0.792136 -1.304192 -0.043119 4 6 0 0.702975 -0.778293 1.414766 5 1 0 1.541806 1.150141 2.012414 6 1 0 -0.225021 1.150433 1.895968 7 1 0 1.555574 -1.159202 1.997870 8 1 0 -0.211440 -1.174431 1.890260 9 6 0 2.023081 0.679771 -0.646961 10 1 0 2.812514 1.312606 -1.027876 11 6 0 2.022114 -0.668567 -0.659938 12 1 0 2.820511 -1.295116 -1.032313 13 1 0 0.812762 -2.410959 -0.067803 14 1 0 0.803711 2.412607 -0.044477 15 6 0 -0.420039 -0.772768 -0.856224 16 1 0 -0.472382 -1.232096 -1.862669 17 6 0 -0.421044 0.777464 -0.851225 18 1 0 -0.466632 1.240416 -1.856543 19 8 0 -1.674852 1.157649 -0.238996 20 8 0 -1.669523 -1.159665 -0.234669 21 6 0 -2.302564 -0.002054 0.328936 22 1 0 -3.351101 -0.000520 -0.003130 23 1 0 -2.145634 0.000640 1.418711 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0003562 1.1854302 1.0801177 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 389.1920850636 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\xlt15\Desktop\EX 2\exo\xlt15exoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001235 -0.001308 0.000485 Ang= 0.21 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) = -0.113419443473 A.U. after 11 cycles NFock= 10 Conv=0.87D-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 -0.000093528 0.001459752 0.000945029 2 6 -0.000732905 -0.000820458 -0.001039827 3 6 0.000720386 -0.001000282 -0.000599325 4 6 0.000214746 0.001515022 0.000960044 5 1 0.000656853 -0.001288163 -0.000116367 6 1 0.000313562 -0.000197329 0.000195369 7 1 -0.000970587 -0.000658173 -0.000641829 8 1 -0.000492366 0.000136453 0.000048292 9 6 -0.005226443 0.004265411 -0.003992160 10 1 -0.000999390 -0.000132122 0.001651830 11 6 0.007071124 -0.002858175 -0.000177405 12 1 0.000113013 0.000655765 0.001808028 13 1 -0.000071646 -0.000744992 0.000193991 14 1 -0.000341547 -0.000621098 0.000006534 15 6 -0.004069038 0.000771403 0.000606639 16 1 0.000652562 -0.000368714 0.000066342 17 6 0.002891744 -0.000637995 0.001553457 18 1 -0.000513118 -0.000036072 -0.000251705 19 8 0.001602499 0.000587315 -0.001661140 20 8 0.000384264 0.001397488 -0.002619289 21 6 -0.000626555 -0.001937587 0.002446394 22 1 -0.000417307 -0.000131986 0.000100774 23 1 -0.000066323 0.000644538 0.000516325 ------------------------------------------------------------------- Cartesian Forces: Max 0.007071124 RMS 0.001695055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006344777 RMS 0.000741819 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 Update second derivatives using D2CorX and points 11 12 DE= -2.48D-04 DEPred=-1.96D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 5.97D-02 DXNew= 1.8576D+00 1.7907D-01 Trust test= 1.26D+00 RLast= 5.97D-02 DXMaxT set to 1.10D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00138 0.00490 0.00591 0.00781 0.01396 Eigenvalues --- 0.01564 0.02104 0.02773 0.03271 0.03702 Eigenvalues --- 0.04052 0.04423 0.04555 0.05050 0.05141 Eigenvalues --- 0.05233 0.05261 0.05654 0.06620 0.07022 Eigenvalues --- 0.07793 0.07798 0.07957 0.08083 0.08495 Eigenvalues --- 0.08620 0.09405 0.09765 0.10013 0.10578 Eigenvalues --- 0.11754 0.11928 0.12606 0.15935 0.16074 Eigenvalues --- 0.16533 0.18884 0.21674 0.24710 0.25764 Eigenvalues --- 0.27033 0.27204 0.27593 0.29488 0.30189 Eigenvalues --- 0.30425 0.31044 0.31418 0.31462 0.31539 Eigenvalues --- 0.31579 0.31582 0.31582 0.31594 0.31704 Eigenvalues --- 0.32300 0.36763 0.37339 0.38059 0.38687 Eigenvalues --- 0.44488 0.47626 0.76613 RFO step: Lambda=-1.93950993D-04 EMin= 1.38071179D-03 Quartic linear search produced a step of 0.40648. Iteration 1 RMS(Cart)= 0.00550995 RMS(Int)= 0.00003759 Iteration 2 RMS(Cart)= 0.00003486 RMS(Int)= 0.00002152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93215 -0.00002 -0.00029 0.00006 -0.00024 2.93190 R2 2.91950 0.00046 0.00020 0.00015 0.00034 2.91983 R3 2.08005 0.00136 0.00025 0.00184 0.00210 2.08214 R4 2.08703 0.00022 0.00006 0.00005 0.00011 2.08714 R5 2.86495 0.00073 -0.00019 0.00166 0.00147 2.86642 R6 2.09227 -0.00016 -0.00015 0.00007 -0.00008 2.09219 R7 2.93624 -0.00028 0.00028 -0.00257 -0.00229 2.93396 R8 2.93361 -0.00044 0.00004 -0.00162 -0.00158 2.93203 R9 2.86425 0.00100 -0.00014 0.00216 0.00204 2.86629 R10 2.09237 -0.00019 -0.00016 0.00003 -0.00013 2.09224 R11 2.93542 -0.00014 -0.00011 -0.00148 -0.00160 2.93382 R12 2.08044 0.00124 0.00026 0.00169 0.00195 2.08239 R13 2.08656 0.00034 0.00006 0.00016 0.00022 2.08678 R14 2.04299 -0.00175 -0.00059 -0.00147 -0.00206 2.04093 R15 2.54811 -0.00634 -0.00258 -0.00456 -0.00711 2.54100 R16 2.04288 -0.00170 -0.00058 -0.00143 -0.00201 2.04087 R17 2.09296 -0.00040 -0.00021 -0.00052 -0.00072 2.09223 R18 2.92953 0.00103 0.00157 0.00547 0.00701 2.93654 R19 2.73667 -0.00108 0.00160 -0.00201 -0.00041 2.73626 R20 2.09331 -0.00032 -0.00011 -0.00073 -0.00084 2.09246 R21 2.73286 -0.00047 0.00167 -0.00141 0.00025 2.73311 R22 2.71324 0.00196 0.00205 0.00268 0.00474 2.71798 R23 2.71125 0.00212 0.00071 0.00139 0.00210 2.71336 R24 2.07844 -0.00003 -0.00039 -0.00070 -0.00110 2.07734 R25 2.08062 -0.00039 0.00030 -0.00159 -0.00128 2.07934 A1 1.92062 -0.00049 -0.00040 0.00061 0.00019 1.92081 A2 1.91279 0.00005 -0.00052 0.00020 -0.00032 1.91248 A3 1.90743 0.00000 0.00054 -0.00083 -0.00029 1.90714 A4 1.92552 -0.00008 -0.00011 0.00130 0.00119 1.92671 A5 1.93207 0.00079 0.00096 0.00015 0.00111 1.93318 A6 1.86454 -0.00025 -0.00046 -0.00150 -0.00196 1.86258 A7 1.86051 0.00067 -0.00035 0.00611 0.00575 1.86626 A8 1.93945 -0.00052 -0.00032 -0.00254 -0.00285 1.93659 A9 1.90749 0.00034 0.00128 -0.00131 -0.00002 1.90748 A10 1.97758 0.00020 -0.00019 0.00006 -0.00013 1.97745 A11 1.85307 -0.00062 -0.00052 -0.00401 -0.00454 1.84854 A12 1.92223 -0.00004 0.00014 0.00168 0.00182 1.92405 A13 1.86160 0.00060 0.00064 0.00277 0.00341 1.86501 A14 1.93974 -0.00060 -0.00029 -0.00249 -0.00279 1.93694 A15 1.90802 0.00035 0.00136 -0.00144 -0.00006 1.90795 A16 1.97686 0.00028 -0.00019 0.00046 0.00028 1.97714 A17 1.85122 -0.00056 -0.00163 -0.00050 -0.00213 1.84910 A18 1.92286 -0.00003 0.00013 0.00124 0.00137 1.92423 A19 1.92136 -0.00041 0.00001 -0.00092 -0.00091 1.92045 A20 1.92532 -0.00008 -0.00008 0.00115 0.00107 1.92639 A21 1.93141 0.00082 0.00074 0.00134 0.00208 1.93349 A22 1.91316 -0.00006 -0.00039 -0.00059 -0.00098 1.91218 A23 1.90757 -0.00005 0.00024 0.00001 0.00025 1.90782 A24 1.86412 -0.00021 -0.00054 -0.00101 -0.00155 1.86257 A25 2.09064 -0.00107 -0.00064 -0.00233 -0.00306 2.08757 A26 1.99999 0.00069 0.00037 0.00022 0.00055 2.00054 A27 2.19256 0.00039 0.00036 0.00203 0.00230 2.19486 A28 1.99985 0.00063 0.00030 0.00051 0.00076 2.00061 A29 2.09030 -0.00100 -0.00072 -0.00182 -0.00266 2.08764 A30 2.19239 0.00037 0.00026 0.00230 0.00244 2.19483 A31 1.95052 0.00030 -0.00081 0.00118 0.00035 1.95087 A32 1.91870 -0.00056 -0.00062 -0.00032 -0.00096 1.91774 A33 1.93609 0.00058 0.00371 0.00235 0.00606 1.94215 A34 2.00163 -0.00034 -0.00131 -0.00229 -0.00360 1.99803 A35 1.81156 -0.00011 0.00020 0.00021 0.00041 1.81197 A36 1.83922 0.00021 -0.00080 -0.00104 -0.00184 1.83738 A37 1.91891 -0.00055 -0.00031 -0.00162 -0.00193 1.91697 A38 1.94934 0.00021 -0.00049 0.00110 0.00060 1.94994 A39 1.94052 0.00052 0.00280 0.00195 0.00476 1.94528 A40 1.99877 -0.00018 -0.00077 -0.00132 -0.00209 1.99668 A41 1.83881 0.00019 -0.00173 -0.00065 -0.00239 1.83643 A42 1.81178 -0.00011 0.00070 0.00073 0.00141 1.81319 A43 1.91150 0.00017 0.00358 0.00105 0.00463 1.91613 A44 1.91105 0.00038 0.00323 0.00138 0.00460 1.91566 A45 1.87907 -0.00103 -0.00405 -0.00202 -0.00608 1.87300 A46 1.87155 0.00045 -0.00013 -0.00046 -0.00064 1.87091 A47 1.90416 0.00065 0.00297 0.00335 0.00632 1.91049 A48 1.87880 -0.00007 -0.00181 -0.00314 -0.00497 1.87383 A49 1.90488 0.00045 0.00285 0.00352 0.00638 1.91126 A50 2.02051 -0.00053 -0.00028 -0.00148 -0.00176 2.01875 D1 -0.95982 0.00093 0.00033 0.00179 0.00212 -0.95771 D2 -3.12231 0.00056 0.00100 -0.00078 0.00022 -3.12209 D3 1.03594 0.00072 0.00016 -0.00035 -0.00019 1.03575 D4 1.16055 0.00054 -0.00041 0.00393 0.00351 1.16406 D5 -1.00194 0.00017 0.00026 0.00136 0.00161 -1.00032 D6 -3.12688 0.00034 -0.00058 0.00178 0.00120 -3.12567 D7 -3.08486 0.00027 -0.00095 0.00176 0.00080 -3.08406 D8 1.03584 -0.00010 -0.00028 -0.00081 -0.00110 1.03475 D9 -1.08910 0.00006 -0.00112 -0.00039 -0.00151 -1.09060 D10 -0.00539 0.00005 -0.00061 0.00461 0.00399 -0.00140 D11 2.10818 -0.00035 -0.00114 0.00402 0.00288 2.11106 D12 -2.11594 -0.00015 -0.00140 0.00432 0.00292 -2.11302 D13 -2.11815 0.00036 0.00038 0.00311 0.00349 -2.11466 D14 -0.00458 -0.00004 -0.00015 0.00253 0.00238 -0.00220 D15 2.05449 0.00016 -0.00041 0.00283 0.00242 2.05691 D16 2.10492 0.00024 0.00042 0.00406 0.00448 2.10941 D17 -2.06469 -0.00016 -0.00011 0.00348 0.00337 -2.06132 D18 -0.00563 0.00004 -0.00037 0.00378 0.00341 -0.00222 D19 -2.12041 0.00011 -0.00475 0.01155 0.00677 -2.11365 D20 1.01834 -0.00053 0.00268 -0.01424 -0.01157 1.00677 D21 0.01829 0.00005 -0.00552 0.01268 0.00714 0.02543 D22 -3.12614 -0.00059 0.00191 -0.01311 -0.01120 -3.13734 D23 2.13036 -0.00030 -0.00581 0.01209 0.00625 2.13661 D24 -1.01408 -0.00094 0.00162 -0.01371 -0.01208 -1.02616 D25 -1.02965 -0.00063 0.00039 -0.00341 -0.00302 -1.03267 D26 3.01467 -0.00011 0.00205 -0.00123 0.00082 3.01548 D27 0.99983 -0.00043 -0.00025 -0.00403 -0.00430 0.99553 D28 0.97092 -0.00001 0.00033 0.00099 0.00131 0.97223 D29 -1.26795 0.00051 0.00198 0.00317 0.00515 -1.26281 D30 3.00040 0.00019 -0.00032 0.00036 0.00003 3.00043 D31 3.11825 -0.00018 -0.00015 -0.00047 -0.00063 3.11762 D32 0.87937 0.00034 0.00151 0.00171 0.00321 0.88259 D33 -1.13546 0.00003 -0.00079 -0.00110 -0.00190 -1.13736 D34 0.96532 -0.00096 -0.00046 -0.00455 -0.00501 0.96030 D35 -1.15552 -0.00055 -0.00012 -0.00501 -0.00513 -1.16065 D36 3.09010 -0.00024 0.00062 -0.00347 -0.00285 3.08726 D37 3.12781 -0.00058 -0.00045 -0.00368 -0.00413 3.12368 D38 1.00697 -0.00018 -0.00010 -0.00414 -0.00425 1.00272 D39 -1.03059 0.00014 0.00063 -0.00259 -0.00196 -1.03256 D40 -1.02911 -0.00079 0.00044 -0.00471 -0.00428 -1.03339 D41 3.13324 -0.00038 0.00078 -0.00517 -0.00440 3.12884 D42 1.09568 -0.00007 0.00152 -0.00363 -0.00211 1.09357 D43 -1.00501 0.00008 0.00283 -0.00782 -0.00499 -1.01000 D44 2.10009 0.00011 -0.00299 0.02023 0.01721 2.11729 D45 3.13880 0.00024 0.00287 -0.00692 -0.00405 3.13476 D46 -0.03929 0.00027 -0.00295 0.02112 0.01815 -0.02114 D47 1.02764 0.00050 0.00392 -0.00840 -0.00448 1.02316 D48 -2.15045 0.00053 -0.00190 0.01965 0.01772 -2.13273 D49 -3.00702 0.00009 -0.00311 -0.00242 -0.00553 -3.01255 D50 1.03274 0.00075 -0.00022 -0.00004 -0.00026 1.03248 D51 -0.99449 0.00050 -0.00105 0.00003 -0.00101 -0.99550 D52 1.27505 -0.00049 -0.00367 -0.00469 -0.00837 1.26668 D53 -0.96838 0.00018 -0.00078 -0.00232 -0.00309 -0.97148 D54 -2.99561 -0.00008 -0.00162 -0.00224 -0.00385 -2.99946 D55 -0.87062 -0.00046 -0.00250 -0.00567 -0.00817 -0.87878 D56 -3.11404 0.00021 0.00039 -0.00329 -0.00290 -3.11694 D57 1.14191 -0.00005 -0.00044 -0.00322 -0.00365 1.13826 D58 -0.00989 0.00026 -0.00372 0.01541 0.01169 0.00180 D59 -3.11251 0.00027 0.00250 -0.01444 -0.01196 -3.12447 D60 3.12867 -0.00042 0.00420 -0.01214 -0.00796 3.12071 D61 0.02605 -0.00042 0.01042 -0.04199 -0.03162 -0.00556 D62 -0.00368 -0.00001 -0.00040 0.00395 0.00354 -0.00014 D63 2.20770 -0.00034 -0.00195 0.00303 0.00108 2.20878 D64 -2.09612 -0.00044 -0.00256 0.00285 0.00028 -2.09584 D65 -2.21876 0.00033 0.00229 0.00444 0.00673 -2.21203 D66 -0.00738 0.00000 0.00075 0.00352 0.00427 -0.00311 D67 1.97199 -0.00011 0.00014 0.00335 0.00347 1.97546 D68 2.08364 0.00050 0.00321 0.00597 0.00916 2.09280 D69 -1.98817 0.00018 0.00166 0.00505 0.00671 -1.98146 D70 -0.00880 0.00007 0.00105 0.00488 0.00591 -0.00289 D71 1.91306 -0.00052 -0.00006 -0.00646 -0.00653 1.90653 D72 -2.27279 0.00006 0.00096 -0.00375 -0.00279 -2.27558 D73 -0.16270 -0.00028 -0.00079 -0.00670 -0.00749 -0.17019 D74 -1.90091 0.00043 -0.00105 -0.00019 -0.00124 -1.90214 D75 0.17719 0.00016 -0.00097 -0.00148 -0.00246 0.17473 D76 2.28397 -0.00001 -0.00229 -0.00292 -0.00523 2.27873 D77 -0.28308 -0.00011 0.00115 -0.00235 -0.00117 -0.28425 D78 -2.30045 0.00026 0.00536 0.00254 0.00789 -2.29255 D79 1.78205 0.00021 0.00391 0.00254 0.00645 1.78849 D80 0.27685 0.00019 -0.00054 0.00575 0.00520 0.28205 D81 2.28943 0.00016 -0.00368 0.00261 -0.00102 2.28840 D82 -1.78782 -0.00025 -0.00337 0.00097 -0.00239 -1.79020 Item Value Threshold Converged? Maximum Force 0.006345 0.000450 NO RMS Force 0.000742 0.000300 NO Maximum Displacement 0.028599 0.001800 NO RMS Displacement 0.005520 0.001200 NO Predicted change in Energy=-1.205603D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.047485 0.182656 1.675032 2 6 0 3.076537 1.192579 1.102099 3 6 0 0.661607 1.875590 0.390297 4 6 0 0.617166 0.586417 1.252508 5 1 0 2.283348 -0.830645 1.312258 6 1 0 2.137596 0.155127 2.775473 7 1 0 0.143270 -0.225637 0.677798 8 1 0 -0.018398 0.761360 2.138446 9 6 0 2.851804 1.249713 -0.396916 10 1 0 3.659845 0.997451 -1.067633 11 6 0 1.606656 1.600545 -0.763755 12 1 0 1.247293 1.682276 -1.778910 13 1 0 -0.354661 2.168990 0.063299 14 1 0 4.109337 0.905952 1.379465 15 6 0 1.313302 3.020562 1.211651 16 1 0 1.247547 3.992441 0.685407 17 6 0 2.751933 2.613994 1.635693 18 1 0 3.535039 3.345317 1.356425 19 8 0 2.745351 2.647569 3.081589 20 8 0 0.600638 3.249513 2.451125 21 6 0 1.397453 2.802692 3.558866 22 1 0 1.407336 3.611550 4.303227 23 1 0 1.020546 1.832100 3.914735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551497 0.000000 3 C 2.537169 2.608650 0.000000 4 C 1.545109 2.537432 1.551564 0.000000 5 H 1.101824 2.183288 3.286907 2.188103 0.000000 6 H 1.104468 2.181306 3.290532 2.194798 1.770307 7 H 2.187970 3.285639 2.183228 1.101954 2.312684 8 H 2.194886 3.292201 2.181728 1.104279 2.918065 9 C 2.465462 1.516843 2.410060 2.855550 2.751782 10 H 3.284175 2.255229 3.447626 3.848364 3.301599 11 C 2.855245 2.410062 1.516774 2.464319 3.267786 12 H 3.849530 3.447630 2.255185 3.284428 4.116248 13 H 3.509061 3.715589 1.107164 2.205267 4.185307 14 H 2.204937 1.107142 3.715575 3.509057 2.520817 15 C 2.967735 2.542149 1.552511 2.532062 3.972770 16 H 4.016679 3.370172 2.216185 3.509983 4.972723 17 C 2.531639 1.552583 2.542777 2.969028 3.491378 18 H 3.509522 2.215668 3.368993 4.017002 4.359740 19 O 2.922536 2.478924 3.490128 3.481818 3.929625 20 O 3.478691 3.490118 2.477578 2.920451 4.558093 21 C 3.291802 3.383414 3.382428 3.292417 4.362705 22 H 4.367438 4.345673 4.345191 4.368373 5.426452 23 H 2.965053 3.542176 3.542936 2.966799 3.931636 6 7 8 9 10 6 H 0.000000 7 H 2.919342 0.000000 8 H 2.328440 1.770252 0.000000 9 C 3.431073 3.266163 3.860648 0.000000 10 H 4.218556 4.112028 4.885095 1.080013 0.000000 11 C 3.859698 2.748548 3.430423 1.344637 2.161400 12 H 4.885410 3.300669 4.218500 2.161360 2.606782 13 H 4.197961 2.521861 2.529966 3.367237 4.332179 14 H 2.529889 4.183601 4.199423 2.203427 2.489720 15 C 3.366855 3.491673 2.781432 2.844359 3.846346 16 H 4.459320 4.360237 3.762156 3.356727 4.226381 17 C 2.778945 3.973184 3.370422 2.450048 3.278031 18 H 3.760831 4.971553 4.462656 2.816482 3.376997 19 O 2.583668 4.561179 3.476436 3.750377 4.557986 20 O 3.470254 3.928173 2.582997 4.144669 5.178049 21 C 2.858516 4.363978 2.861688 4.491669 5.457271 22 H 3.848918 5.428223 3.852606 5.454915 6.383843 23 H 2.314726 3.934674 2.319718 4.720488 5.699696 11 12 13 14 15 11 C 0.000000 12 H 1.079982 0.000000 13 H 2.203160 2.489354 0.000000 14 H 3.367383 4.332356 4.822327 0.000000 15 C 2.450456 3.277015 2.196813 3.509636 0.000000 16 H 2.819609 3.377828 2.505806 4.265908 1.107161 17 C 2.845363 3.845979 3.510181 2.196727 1.553951 18 H 3.355302 4.222536 4.264467 2.506162 2.250008 19 O 4.144823 5.176913 4.353066 2.791221 2.384649 20 O 3.750549 4.557147 2.789594 4.353355 1.447965 21 C 4.491545 5.456165 3.961119 3.962540 2.358806 22 H 5.455105 6.382797 4.812753 4.813466 3.148960 23 H 4.720743 5.700128 4.103444 4.101947 2.967290 16 17 18 19 20 16 H 0.000000 17 C 2.250851 0.000000 18 H 2.470152 1.107284 0.000000 19 O 3.129502 1.446301 2.021546 0.000000 20 O 2.021928 2.386814 3.133409 2.315084 0.000000 21 C 3.113638 2.359834 3.116803 1.438292 1.435846 22 H 3.641322 3.149412 3.644398 2.052301 2.052343 23 H 3.891936 2.967000 3.893257 2.081843 2.080274 21 22 23 21 C 0.000000 22 H 1.099283 0.000000 23 H 1.100341 1.861982 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 0.699054 0.768901 1.422655 2 6 0 0.792395 1.304481 -0.030474 3 6 0 0.791954 -1.304160 -0.037144 4 6 0 0.699986 -0.776203 1.418931 5 1 0 1.547235 1.151919 2.012487 6 1 0 -0.219258 1.158741 1.896549 7 1 0 1.550123 -1.160752 2.005183 8 1 0 -0.216538 -1.169694 1.892830 9 6 0 2.022213 0.673842 -0.655498 10 1 0 2.812450 1.305747 -1.033186 11 6 0 2.022513 -0.670793 -0.657768 12 1 0 2.810905 -1.301020 -1.041974 13 1 0 0.812255 -2.410961 -0.056931 14 1 0 0.812976 2.411348 -0.044020 15 6 0 -0.417964 -0.774234 -0.852967 16 1 0 -0.465470 -1.230578 -1.860587 17 6 0 -0.417866 0.779713 -0.849253 18 1 0 -0.462215 1.239567 -1.855556 19 8 0 -1.673391 1.158013 -0.239063 20 8 0 -1.672886 -1.157071 -0.240422 21 6 0 -2.308181 -0.001519 0.327692 22 1 0 -3.352840 0.000009 -0.014518 23 1 0 -2.164021 -0.002021 1.418549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9992625 1.1834497 1.0792823 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 389.0859206151 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\xlt15\Desktop\EX 2\exo\xlt15exoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000625 0.000270 0.000644 Ang= 0.11 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) = -0.113566267237 A.U. after 11 cycles NFock= 10 Conv=0.92D-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 -0.000202436 0.000967772 0.000536102 2 6 -0.000472437 -0.000670143 -0.000602160 3 6 0.000353287 -0.001018363 -0.000473597 4 6 0.000382912 0.000788694 0.000625332 5 1 0.000409246 -0.000755618 -0.000075683 6 1 0.000197504 -0.000064007 0.000150275 7 1 -0.000626765 -0.000429301 -0.000350910 8 1 -0.000263209 0.000106778 0.000069798 9 6 -0.002134598 0.000783557 -0.002054300 10 1 -0.000321355 0.000270617 0.001117777 11 6 0.003216747 0.000060319 -0.000634753 12 1 -0.000271622 0.000021438 0.001137462 13 1 -0.000062181 -0.000542321 0.000017347 14 1 -0.000202327 -0.000496531 -0.000075512 15 6 -0.001968856 0.000738927 0.001787276 16 1 0.000425955 -0.000190243 0.000102399 17 6 0.000440941 0.000312545 0.001998604 18 1 -0.000384270 0.000061941 -0.000066626 19 8 0.000892275 -0.000066915 -0.000814274 20 8 -0.000209529 0.000586573 -0.002444700 21 6 0.000752371 -0.000975388 -0.000240044 22 1 -0.000204132 -0.000014605 0.000499404 23 1 0.000252481 0.000524275 -0.000209217 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216747 RMS 0.000870913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002430913 RMS 0.000411982 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 11 12 13 DE= -1.47D-04 DEPred=-1.21D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 6.75D-02 DXNew= 1.8576D+00 2.0238D-01 Trust test= 1.22D+00 RLast= 6.75D-02 DXMaxT set to 1.10D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00140 0.00489 0.00630 0.00788 0.01467 Eigenvalues --- 0.01581 0.02105 0.02630 0.03270 0.03684 Eigenvalues --- 0.04062 0.04413 0.04526 0.05044 0.05137 Eigenvalues --- 0.05234 0.05260 0.05631 0.06810 0.07019 Eigenvalues --- 0.07264 0.07795 0.07959 0.08023 0.08471 Eigenvalues --- 0.08564 0.09081 0.09633 0.09923 0.10550 Eigenvalues --- 0.11633 0.11899 0.12072 0.15025 0.15982 Eigenvalues --- 0.16320 0.18890 0.23405 0.25635 0.26047 Eigenvalues --- 0.27119 0.27197 0.27558 0.29112 0.29884 Eigenvalues --- 0.30280 0.30896 0.31385 0.31461 0.31528 Eigenvalues --- 0.31575 0.31582 0.31582 0.31596 0.31603 Eigenvalues --- 0.32345 0.36727 0.37391 0.37801 0.38630 Eigenvalues --- 0.40784 0.57994 0.64052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-5.16673494D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29010 -0.29010 Iteration 1 RMS(Cart)= 0.01307938 RMS(Int)= 0.00022390 Iteration 2 RMS(Cart)= 0.00026293 RMS(Int)= 0.00009935 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93190 -0.00012 -0.00007 -0.00206 -0.00213 2.92978 R2 2.91983 0.00012 0.00010 -0.00110 -0.00104 2.91879 R3 2.08214 0.00081 0.00061 0.00212 0.00273 2.08488 R4 2.08714 0.00017 0.00003 -0.00007 -0.00004 2.08711 R5 2.86642 0.00035 0.00043 0.00026 0.00073 2.86715 R6 2.09219 -0.00008 -0.00002 -0.00021 -0.00023 2.09196 R7 2.93396 0.00038 -0.00066 0.00118 0.00048 2.93444 R8 2.93203 -0.00012 -0.00046 -0.00087 -0.00135 2.93068 R9 2.86629 0.00039 0.00059 0.00040 0.00102 2.86730 R10 2.09224 -0.00009 -0.00004 -0.00026 -0.00030 2.09194 R11 2.93382 0.00033 -0.00046 -0.00022 -0.00069 2.93313 R12 2.08239 0.00077 0.00057 0.00211 0.00267 2.08506 R13 2.08678 0.00022 0.00006 0.00000 0.00006 2.08685 R14 2.04093 -0.00100 -0.00060 -0.00237 -0.00297 2.03796 R15 2.54100 -0.00243 -0.00206 -0.00437 -0.00635 2.53465 R16 2.04087 -0.00098 -0.00058 -0.00234 -0.00293 2.03794 R17 2.09223 -0.00024 -0.00021 -0.00050 -0.00071 2.09152 R18 2.93654 0.00031 0.00203 0.00468 0.00668 2.94323 R19 2.73626 -0.00198 -0.00012 -0.00285 -0.00297 2.73328 R20 2.09246 -0.00021 -0.00024 -0.00049 -0.00074 2.09172 R21 2.73311 -0.00132 0.00007 -0.00166 -0.00157 2.73154 R22 2.71798 0.00000 0.00137 0.00293 0.00430 2.72227 R23 2.71336 0.00112 0.00061 0.00304 0.00363 2.71698 R24 2.07734 0.00033 -0.00032 -0.00023 -0.00054 2.07680 R25 2.07934 -0.00062 -0.00037 -0.00166 -0.00203 2.07731 A1 1.92081 -0.00022 0.00005 -0.00148 -0.00141 1.91940 A2 1.91248 0.00000 -0.00009 -0.00137 -0.00146 1.91102 A3 1.90714 -0.00004 -0.00008 0.00108 0.00099 1.90813 A4 1.92671 -0.00006 0.00035 0.00080 0.00115 1.92786 A5 1.93318 0.00045 0.00032 0.00304 0.00336 1.93653 A6 1.86258 -0.00013 -0.00057 -0.00210 -0.00267 1.85991 A7 1.86626 0.00047 0.00167 0.00230 0.00396 1.87022 A8 1.93659 -0.00028 -0.00083 -0.00360 -0.00446 1.93213 A9 1.90748 -0.00002 0.00000 0.00168 0.00171 1.90918 A10 1.97745 -0.00006 -0.00004 -0.00138 -0.00139 1.97607 A11 1.84854 -0.00015 -0.00132 -0.00103 -0.00238 1.84616 A12 1.92405 0.00005 0.00053 0.00226 0.00280 1.92685 A13 1.86501 0.00050 0.00099 0.00633 0.00733 1.87234 A14 1.93694 -0.00030 -0.00081 -0.00401 -0.00484 1.93211 A15 1.90795 -0.00005 -0.00002 0.00187 0.00189 1.90985 A16 1.97714 -0.00003 0.00008 -0.00115 -0.00103 1.97611 A17 1.84910 -0.00016 -0.00062 -0.00521 -0.00588 1.84322 A18 1.92423 0.00005 0.00040 0.00234 0.00273 1.92696 A19 1.92045 -0.00017 -0.00026 0.00026 -0.00003 1.92042 A20 1.92639 -0.00005 0.00031 0.00114 0.00147 1.92787 A21 1.93349 0.00043 0.00060 0.00193 0.00253 1.93602 A22 1.91218 -0.00003 -0.00028 -0.00075 -0.00103 1.91115 A23 1.90782 -0.00006 0.00007 -0.00018 -0.00010 1.90772 A24 1.86257 -0.00011 -0.00045 -0.00249 -0.00295 1.85962 A25 2.08757 -0.00077 -0.00089 -0.00354 -0.00455 2.08302 A26 2.00054 0.00024 0.00016 -0.00006 0.00005 2.00058 A27 2.19486 0.00053 0.00067 0.00418 0.00472 2.19958 A28 2.00061 0.00017 0.00022 -0.00045 -0.00029 2.00032 A29 2.08764 -0.00074 -0.00077 -0.00386 -0.00473 2.08291 A30 2.19483 0.00056 0.00071 0.00392 0.00452 2.19935 A31 1.95087 0.00027 0.00010 -0.00069 -0.00065 1.95023 A32 1.91774 -0.00027 -0.00028 -0.00265 -0.00291 1.91483 A33 1.94215 -0.00005 0.00176 0.01077 0.01264 1.95480 A34 1.99803 -0.00023 -0.00104 -0.00316 -0.00420 1.99383 A35 1.81197 -0.00004 0.00012 -0.00180 -0.00166 1.81031 A36 1.83738 0.00034 -0.00053 -0.00167 -0.00239 1.83500 A37 1.91697 -0.00032 -0.00056 -0.00115 -0.00172 1.91525 A38 1.94994 0.00030 0.00017 0.00031 0.00044 1.95038 A39 1.94528 -0.00019 0.00138 0.00751 0.00903 1.95431 A40 1.99668 -0.00021 -0.00061 -0.00229 -0.00286 1.99381 A41 1.83643 0.00055 -0.00069 -0.00203 -0.00290 1.83353 A42 1.81319 -0.00011 0.00041 -0.00202 -0.00159 1.81160 A43 1.91613 -0.00080 0.00134 -0.00455 -0.00383 1.91230 A44 1.91566 -0.00067 0.00133 -0.00433 -0.00367 1.91199 A45 1.87300 0.00055 -0.00176 -0.00689 -0.00918 1.86382 A46 1.87091 0.00004 -0.00018 0.00024 0.00016 1.87107 A47 1.91049 -0.00017 0.00183 0.00447 0.00641 1.91690 A48 1.87383 -0.00001 -0.00144 -0.00196 -0.00327 1.87056 A49 1.91126 -0.00014 0.00185 0.00508 0.00703 1.91829 A50 2.01875 -0.00020 -0.00051 -0.00169 -0.00220 2.01655 D1 -0.95771 0.00044 0.00061 0.00215 0.00276 -0.95495 D2 -3.12209 0.00037 0.00006 0.00458 0.00464 -3.11745 D3 1.03575 0.00050 -0.00006 0.00297 0.00289 1.03864 D4 1.16406 0.00023 0.00102 0.00131 0.00234 1.16640 D5 -1.00032 0.00016 0.00047 0.00375 0.00421 -0.99611 D6 -3.12567 0.00029 0.00035 0.00213 0.00247 -3.12320 D7 -3.08406 0.00005 0.00023 -0.00138 -0.00115 -3.08520 D8 1.03475 -0.00002 -0.00032 0.00105 0.00073 1.03548 D9 -1.09060 0.00011 -0.00044 -0.00057 -0.00101 -1.09162 D10 -0.00140 0.00000 0.00116 -0.00289 -0.00173 -0.00312 D11 2.11106 -0.00017 0.00084 -0.00292 -0.00208 2.10898 D12 -2.11302 -0.00008 0.00085 -0.00409 -0.00324 -2.11625 D13 -2.11466 0.00019 0.00101 -0.00074 0.00027 -2.11438 D14 -0.00220 0.00001 0.00069 -0.00077 -0.00008 -0.00228 D15 2.05691 0.00010 0.00070 -0.00194 -0.00123 2.05567 D16 2.10941 0.00010 0.00130 -0.00053 0.00077 2.11018 D17 -2.06132 -0.00008 0.00098 -0.00056 0.00042 -2.06090 D18 -0.00222 0.00001 0.00099 -0.00173 -0.00074 -0.00295 D19 -2.11365 -0.00007 0.00196 -0.01866 -0.01663 -2.13028 D20 1.00677 -0.00018 -0.00336 0.00914 0.00577 1.01254 D21 0.02543 -0.00012 0.00207 -0.02246 -0.02035 0.00508 D22 -3.13734 -0.00024 -0.00325 0.00534 0.00205 -3.13529 D23 2.13661 -0.00020 0.00181 -0.02116 -0.01930 2.11731 D24 -1.02616 -0.00031 -0.00351 0.00663 0.00311 -1.02306 D25 -1.03267 -0.00045 -0.00088 0.00009 -0.00076 -1.03342 D26 3.01548 -0.00015 0.00024 0.00379 0.00404 3.01952 D27 0.99553 -0.00008 -0.00125 0.00136 0.00000 0.99553 D28 0.97223 0.00002 0.00038 0.00303 0.00342 0.97565 D29 -1.26281 0.00032 0.00149 0.00673 0.00822 -1.25459 D30 3.00043 0.00039 0.00001 0.00430 0.00418 3.00461 D31 3.11762 -0.00012 -0.00018 0.00202 0.00187 3.11949 D32 0.88259 0.00018 0.00093 0.00572 0.00667 0.88925 D33 -1.13736 0.00025 -0.00055 0.00329 0.00263 -1.13473 D34 0.96030 -0.00045 -0.00145 -0.00211 -0.00356 0.95675 D35 -1.16065 -0.00026 -0.00149 -0.00320 -0.00470 -1.16535 D36 3.08726 -0.00007 -0.00083 0.00034 -0.00050 3.08675 D37 3.12368 -0.00034 -0.00120 -0.00181 -0.00298 3.12070 D38 1.00272 -0.00014 -0.00123 -0.00290 -0.00412 0.99860 D39 -1.03256 0.00004 -0.00057 0.00064 0.00007 -1.03248 D40 -1.03339 -0.00050 -0.00124 -0.00024 -0.00145 -1.03483 D41 3.12884 -0.00031 -0.00128 -0.00133 -0.00259 3.12625 D42 1.09357 -0.00012 -0.00061 0.00220 0.00161 1.09517 D43 -1.01000 0.00029 -0.00145 0.01356 0.01212 -0.99788 D44 2.11729 0.00003 0.00499 -0.01391 -0.00886 2.10844 D45 3.13476 0.00033 -0.00117 0.01488 0.01371 -3.13472 D46 -0.02114 0.00007 0.00527 -0.01259 -0.00727 -0.02841 D47 1.02316 0.00039 -0.00130 0.01617 0.01488 1.03805 D48 -2.13273 0.00013 0.00514 -0.01130 -0.00610 -2.13883 D49 -3.01255 0.00013 -0.00160 -0.00510 -0.00670 -3.01925 D50 1.03248 0.00044 -0.00007 0.00173 0.00164 1.03412 D51 -0.99550 0.00022 -0.00029 -0.00100 -0.00117 -0.99667 D52 1.26668 -0.00034 -0.00243 -0.01065 -0.01306 1.25362 D53 -0.97148 -0.00003 -0.00090 -0.00381 -0.00472 -0.97620 D54 -2.99946 -0.00025 -0.00112 -0.00654 -0.00753 -3.00699 D55 -0.87878 -0.00023 -0.00237 -0.00736 -0.00972 -0.88851 D56 -3.11694 0.00008 -0.00084 -0.00052 -0.00138 -3.11832 D57 1.13826 -0.00015 -0.00106 -0.00325 -0.00419 1.13407 D58 0.00180 -0.00006 0.00339 -0.01544 -0.01205 -0.01024 D59 -3.12447 0.00023 -0.00347 0.01407 0.01065 -3.11381 D60 3.12071 -0.00020 -0.00231 0.01423 0.01196 3.13267 D61 -0.00556 0.00009 -0.00917 0.04373 0.03466 0.02910 D62 -0.00014 -0.00002 0.00103 -0.00242 -0.00138 -0.00153 D63 2.20878 -0.00005 0.00031 -0.00476 -0.00445 2.20433 D64 -2.09584 0.00006 0.00008 -0.00956 -0.00952 -2.10535 D65 -2.21203 0.00003 0.00195 0.00323 0.00519 -2.20684 D66 -0.00311 0.00000 0.00124 0.00089 0.00213 -0.00098 D67 1.97546 0.00010 0.00101 -0.00390 -0.00294 1.97252 D68 2.09280 -0.00002 0.00266 0.00799 0.01070 2.10350 D69 -1.98146 -0.00005 0.00195 0.00565 0.00763 -1.97383 D70 -0.00289 0.00006 0.00171 0.00085 0.00256 -0.00033 D71 1.90653 -0.00017 -0.00190 -0.03531 -0.03722 1.86930 D72 -2.27558 0.00011 -0.00081 -0.03168 -0.03245 -2.30803 D73 -0.17019 -0.00002 -0.00217 -0.03683 -0.03900 -0.20919 D74 -1.90214 0.00014 -0.00036 0.03397 0.03364 -1.86850 D75 0.17473 -0.00001 -0.00071 0.03535 0.03461 0.20934 D76 2.27873 -0.00005 -0.00152 0.03092 0.02937 2.30810 D77 -0.28425 -0.00004 -0.00034 -0.05878 -0.05901 -0.34327 D78 -2.29255 -0.00032 0.00229 -0.05328 -0.05089 -2.34345 D79 1.78849 0.00001 0.00187 -0.05421 -0.05240 1.73610 D80 0.28205 0.00013 0.00151 0.05936 0.06078 0.34283 D81 2.28840 0.00044 -0.00030 0.05531 0.05495 2.34335 D82 -1.79020 0.00010 -0.00069 0.05519 0.05457 -1.73563 Item Value Threshold Converged? Maximum Force 0.002431 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.081611 0.001800 NO RMS Displacement 0.013127 0.001200 NO Predicted change in Energy=-8.734254D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045958 0.186367 1.683632 2 6 0 3.073957 1.191695 1.103821 3 6 0 0.662370 1.875212 0.393157 4 6 0 0.616534 0.590112 1.260073 5 1 0 2.281995 -0.829801 1.324618 6 1 0 2.139689 0.161310 2.783811 7 1 0 0.139628 -0.223617 0.687512 8 1 0 -0.021143 0.768480 2.143848 9 6 0 2.848717 1.247444 -0.395559 10 1 0 3.662195 1.007133 -1.061551 11 6 0 1.609245 1.606309 -0.761553 12 1 0 1.243452 1.681010 -1.773301 13 1 0 -0.355180 2.162644 0.065387 14 1 0 4.105481 0.899528 1.379655 15 6 0 1.313357 3.024696 1.208055 16 1 0 1.253391 3.991620 0.672855 17 6 0 2.755507 2.616843 1.631879 18 1 0 3.537166 3.345409 1.343067 19 8 0 2.751485 2.670048 3.076364 20 8 0 0.611771 3.274718 2.447940 21 6 0 1.396677 2.790484 3.550938 22 1 0 1.390740 3.573585 4.321981 23 1 0 1.025035 1.806880 3.871549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550370 0.000000 3 C 2.536107 2.605377 0.000000 4 C 1.544560 2.534806 1.550847 0.000000 5 H 1.103269 2.182293 3.287537 2.189538 0.000000 6 H 1.104448 2.181035 3.291680 2.196736 1.769688 7 H 2.189620 3.284313 2.182885 1.103368 2.315836 8 H 2.196261 3.292478 2.181047 1.104312 2.920631 9 C 2.468470 1.517228 2.407546 2.855844 2.755927 10 H 3.289667 2.251426 3.445096 3.852258 3.312564 11 C 2.861099 2.407677 1.517312 2.470851 3.277092 12 H 3.850762 3.444998 2.251424 3.283968 4.120661 13 H 3.505689 3.712152 1.107005 2.200990 4.182712 14 H 2.200599 1.107017 3.712163 3.504681 2.513705 15 C 2.969679 2.543712 1.552146 2.532877 3.976053 16 H 4.016190 3.367457 2.215111 3.510080 4.972818 17 C 2.532460 1.552837 2.542769 2.970030 3.492560 18 H 3.509877 2.215917 3.365748 4.016047 4.359837 19 O 2.933623 2.486050 3.492244 3.490424 3.941824 20 O 3.489838 3.493995 2.486626 2.935670 4.571496 21 C 3.269530 3.370130 3.368755 3.270829 4.341285 22 H 4.343207 4.343176 4.341734 4.344627 5.400772 23 H 2.907804 3.498121 3.497914 2.909845 3.875422 6 7 8 9 10 6 H 0.000000 7 H 2.922821 0.000000 8 H 2.333967 1.769468 0.000000 9 C 3.433774 3.267450 3.861877 0.000000 10 H 4.221403 4.120976 4.888611 1.078443 0.000000 11 C 3.865100 2.758296 3.435328 1.341278 2.159540 12 H 4.886717 3.301763 4.216156 2.159405 2.609792 13 H 4.197563 2.515177 2.524930 3.363781 4.329491 14 H 2.526055 4.179534 4.198832 2.202700 2.483459 15 C 3.371173 3.492870 2.783363 2.843859 3.839103 16 H 4.462391 4.359920 3.765220 3.349190 4.209235 17 C 2.781334 3.975282 3.374662 2.448356 3.266162 18 H 3.763930 4.971012 4.465800 2.810381 3.356390 19 O 2.598778 4.571838 3.488984 3.753333 4.551595 20 O 3.484344 3.944663 2.602744 4.147198 5.173350 21 C 2.837800 4.343292 2.842291 4.479312 5.439482 22 H 3.817135 5.403091 3.821818 5.458188 6.381896 23 H 2.265729 3.878782 2.271059 4.674077 5.650635 11 12 13 14 15 11 C 0.000000 12 H 1.078434 0.000000 13 H 2.202795 2.483621 0.000000 14 H 3.363853 4.329326 4.818741 0.000000 15 C 2.445144 3.270912 2.198373 3.513082 0.000000 16 H 2.806041 3.364921 2.510313 4.265561 1.106786 17 C 2.839650 3.841530 3.512346 2.198912 1.557488 18 H 3.342271 4.212256 4.264008 2.511305 2.250869 19 O 4.143170 5.174129 4.356009 2.801226 2.384233 20 O 3.752251 4.556073 2.801475 4.357611 1.446391 21 C 4.477169 5.440766 3.951235 3.953202 2.356034 22 H 5.455295 6.384043 4.812233 4.814321 3.162879 23 H 4.674095 5.650476 4.064287 4.064722 2.942856 16 17 18 19 20 16 H 0.000000 17 C 2.250798 0.000000 18 H 2.466252 1.106893 0.000000 19 O 3.125331 1.445470 2.019338 0.000000 20 O 2.019047 2.386286 3.127887 2.310610 0.000000 21 C 3.121958 2.357829 3.124792 1.440566 1.437764 22 H 3.675559 3.164584 3.678741 2.054159 2.051376 23 H 3.880318 2.943924 3.882150 2.087583 2.086144 21 22 23 21 C 0.000000 22 H 1.098995 0.000000 23 H 1.099266 1.859537 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 0.696145 0.773653 1.423186 2 6 0 0.793185 1.302412 -0.030997 3 6 0 0.791287 -1.302964 -0.029552 4 6 0 0.697717 -0.770905 1.424162 5 1 0 1.544499 1.160505 2.012968 6 1 0 -0.221243 1.168011 1.895084 7 1 0 1.548272 -1.155328 2.012546 8 1 0 -0.217537 -1.165950 1.899299 9 6 0 2.021878 0.669074 -0.656439 10 1 0 2.801563 1.302643 -1.048513 11 6 0 2.017695 -0.672185 -0.662227 12 1 0 2.804709 -1.307122 -1.037038 13 1 0 0.814835 -2.409665 -0.040457 14 1 0 0.817949 2.409074 -0.044193 15 6 0 -0.417893 -0.779259 -0.849780 16 1 0 -0.457828 -1.234951 -1.857612 17 6 0 -0.416222 0.778226 -0.851890 18 1 0 -0.454197 1.231296 -1.861097 19 8 0 -1.678243 1.155804 -0.256810 20 8 0 -1.680833 -1.154802 -0.253123 21 6 0 -2.292357 0.000402 0.345800 22 1 0 -3.349524 0.000380 0.045487 23 1 0 -2.107496 0.002368 1.429409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9953648 1.1838832 1.0820123 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 389.1475173935 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\xlt15\Desktop\EX 2\exo\xlt15exoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001583 -0.000320 0.000228 Ang= 0.19 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) = -0.113618233519 A.U. after 12 cycles NFock= 11 Conv=0.59D-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 -0.000304777 0.000104977 0.000077576 2 6 0.000054002 -0.000465514 0.000144684 3 6 -0.000225720 -0.000074054 0.000016658 4 6 0.000136579 0.000084342 0.000132003 5 1 0.000090077 -0.000242794 0.000052536 6 1 0.000017642 0.000002591 0.000105081 7 1 -0.000159010 -0.000082165 -0.000054325 8 1 -0.000116821 0.000064917 0.000122064 9 6 0.001656003 0.001492510 -0.000360709 10 1 0.000035007 -0.000550701 0.000287545 11 6 -0.001289929 -0.001614021 -0.000875688 12 1 -0.000130176 0.000705955 0.000129536 13 1 -0.000125145 -0.000144935 -0.000104475 14 1 0.000077945 -0.000139904 -0.000041128 15 6 -0.000198268 0.000804538 0.001648144 16 1 0.000171398 0.000060487 0.000018585 17 6 -0.000602853 0.000713547 0.001487283 18 1 -0.000153022 0.000051369 -0.000031627 19 8 -0.000352894 -0.000838985 -0.000005203 20 8 -0.000373468 -0.000696391 -0.001351004 21 6 0.001464634 0.000511063 -0.001255784 22 1 0.000049773 0.000027620 0.000359311 23 1 0.000279022 0.000225548 -0.000501063 ------------------------------------------------------------------- Cartesian Forces: Max 0.001656003 RMS 0.000614451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001647096 RMS 0.000310297 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 11 12 13 14 DE= -5.20D-05 DEPred=-8.73D-05 R= 5.95D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 1.8576D+00 5.2969D-01 Trust test= 5.95D-01 RLast= 1.77D-01 DXMaxT set to 1.10D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00184 0.00493 0.00657 0.00788 0.01473 Eigenvalues --- 0.01868 0.02098 0.02461 0.03268 0.03702 Eigenvalues --- 0.04074 0.04416 0.04474 0.05044 0.05135 Eigenvalues --- 0.05231 0.05267 0.05569 0.06682 0.06936 Eigenvalues --- 0.07230 0.07793 0.07959 0.08005 0.08432 Eigenvalues --- 0.08459 0.08828 0.09661 0.09909 0.10450 Eigenvalues --- 0.11494 0.11874 0.11912 0.14500 0.15981 Eigenvalues --- 0.16349 0.18879 0.23275 0.25746 0.26149 Eigenvalues --- 0.27121 0.27200 0.27658 0.28907 0.29771 Eigenvalues --- 0.30242 0.30872 0.31355 0.31461 0.31525 Eigenvalues --- 0.31580 0.31582 0.31582 0.31592 0.31601 Eigenvalues --- 0.32272 0.36467 0.37068 0.37484 0.38578 Eigenvalues --- 0.39405 0.56389 0.68217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-2.55060268D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64922 0.58159 -0.23081 Iteration 1 RMS(Cart)= 0.00710858 RMS(Int)= 0.00006002 Iteration 2 RMS(Cart)= 0.00007557 RMS(Int)= 0.00001716 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92978 0.00035 0.00069 -0.00009 0.00059 2.93037 R2 2.91879 0.00012 0.00044 -0.00075 -0.00030 2.91850 R3 2.08488 0.00023 -0.00047 0.00088 0.00040 2.08528 R4 2.08711 0.00011 0.00004 0.00041 0.00045 2.08755 R5 2.86715 0.00038 0.00008 0.00038 0.00046 2.86760 R6 2.09196 0.00010 0.00006 0.00008 0.00015 2.09211 R7 2.93444 0.00042 -0.00070 0.00134 0.00066 2.93510 R8 2.93068 0.00010 0.00011 -0.00024 -0.00012 2.93056 R9 2.86730 0.00034 0.00011 0.00035 0.00047 2.86777 R10 2.09194 0.00011 0.00007 0.00008 0.00016 2.09209 R11 2.93313 0.00065 -0.00013 0.00158 0.00144 2.93457 R12 2.08506 0.00016 -0.00049 0.00080 0.00032 2.08538 R13 2.08685 0.00018 0.00003 0.00054 0.00056 2.08741 R14 2.03796 -0.00003 0.00057 -0.00096 -0.00040 2.03757 R15 2.53465 0.00122 0.00058 -0.00035 0.00023 2.53488 R16 2.03794 -0.00003 0.00056 -0.00096 -0.00040 2.03754 R17 2.09152 0.00003 0.00008 -0.00024 -0.00016 2.09137 R18 2.94323 0.00008 -0.00073 0.00149 0.00076 2.94398 R19 2.73328 -0.00165 0.00095 -0.00316 -0.00221 2.73107 R20 2.09172 -0.00007 0.00006 -0.00035 -0.00029 2.09144 R21 2.73154 -0.00116 0.00061 -0.00213 -0.00152 2.73002 R22 2.72227 -0.00128 -0.00041 -0.00130 -0.00172 2.72056 R23 2.71698 0.00011 -0.00079 0.00133 0.00055 2.71753 R24 2.07680 0.00027 -0.00006 0.00076 0.00070 2.07750 R25 2.07731 -0.00044 0.00042 -0.00116 -0.00075 2.07656 A1 1.91940 0.00004 0.00054 -0.00020 0.00032 1.91971 A2 1.91102 0.00004 0.00044 0.00017 0.00061 1.91163 A3 1.90813 -0.00006 -0.00041 -0.00062 -0.00103 1.90710 A4 1.92786 -0.00001 -0.00013 0.00106 0.00094 1.92880 A5 1.93653 0.00002 -0.00092 0.00019 -0.00073 1.93581 A6 1.85991 -0.00003 0.00048 -0.00062 -0.00013 1.85977 A7 1.87022 0.00022 -0.00006 0.00283 0.00278 1.87300 A8 1.93213 0.00006 0.00091 -0.00169 -0.00077 1.93136 A9 1.90918 -0.00027 -0.00060 -0.00092 -0.00152 1.90766 A10 1.97607 -0.00019 0.00046 -0.00140 -0.00094 1.97513 A11 1.84616 0.00014 -0.00021 -0.00040 -0.00062 1.84554 A12 1.92685 0.00004 -0.00056 0.00164 0.00107 1.92792 A13 1.87234 0.00018 -0.00178 0.00267 0.00088 1.87322 A14 1.93211 -0.00001 0.00105 -0.00179 -0.00074 1.93136 A15 1.90985 -0.00028 -0.00068 -0.00112 -0.00181 1.90804 A16 1.97611 -0.00017 0.00042 -0.00134 -0.00092 1.97519 A17 1.84322 0.00017 0.00157 0.00005 0.00163 1.84485 A18 1.92696 0.00011 -0.00064 0.00162 0.00099 1.92795 A19 1.92042 0.00008 -0.00020 -0.00031 -0.00049 1.91993 A20 1.92787 0.00001 -0.00027 0.00113 0.00086 1.92872 A21 1.93602 0.00001 -0.00041 0.00018 -0.00023 1.93579 A22 1.91115 -0.00006 0.00014 0.00023 0.00036 1.91151 A23 1.90772 -0.00004 0.00009 -0.00066 -0.00058 1.90714 A24 1.85962 -0.00001 0.00068 -0.00058 0.00010 1.85972 A25 2.08302 -0.00026 0.00089 -0.00252 -0.00161 2.08141 A26 2.00058 -0.00016 0.00011 -0.00043 -0.00032 2.00027 A27 2.19958 0.00043 -0.00113 0.00295 0.00184 2.20142 A28 2.00032 -0.00019 0.00028 -0.00042 -0.00014 2.00018 A29 2.08291 -0.00025 0.00105 -0.00255 -0.00150 2.08140 A30 2.19935 0.00045 -0.00102 0.00308 0.00206 2.20141 A31 1.95023 0.00014 0.00031 0.00126 0.00157 1.95180 A32 1.91483 0.00005 0.00080 -0.00089 -0.00010 1.91473 A33 1.95480 -0.00038 -0.00304 -0.00083 -0.00387 1.95093 A34 1.99383 -0.00007 0.00064 -0.00238 -0.00174 1.99209 A35 1.81031 0.00009 0.00068 0.00222 0.00289 1.81320 A36 1.83500 0.00014 0.00041 0.00072 0.00114 1.83613 A37 1.91525 0.00000 0.00016 -0.00082 -0.00066 1.91460 A38 1.95038 0.00011 -0.00002 0.00133 0.00131 1.95169 A39 1.95431 -0.00045 -0.00207 -0.00143 -0.00350 1.95081 A40 1.99381 -0.00009 0.00052 -0.00228 -0.00177 1.99205 A41 1.83353 0.00040 0.00047 0.00171 0.00218 1.83571 A42 1.81160 0.00002 0.00088 0.00157 0.00245 1.81405 A43 1.91230 -0.00078 0.00241 -0.00104 0.00140 1.91370 A44 1.91199 -0.00076 0.00235 -0.00067 0.00170 1.91369 A45 1.86382 0.00107 0.00182 0.00400 0.00584 1.86966 A46 1.87107 -0.00016 -0.00020 0.00199 0.00177 1.87284 A47 1.91690 -0.00055 -0.00079 -0.00317 -0.00398 1.91292 A48 1.87056 0.00010 0.00000 0.00200 0.00198 1.87254 A49 1.91829 -0.00047 -0.00100 -0.00332 -0.00433 1.91396 A50 2.01655 0.00012 0.00037 -0.00085 -0.00048 2.01607 D1 -0.95495 -0.00003 -0.00048 0.00082 0.00034 -0.95461 D2 -3.11745 0.00002 -0.00158 0.00173 0.00015 -3.11731 D3 1.03864 0.00011 -0.00106 0.00138 0.00032 1.03895 D4 1.16640 0.00001 -0.00001 0.00211 0.00211 1.16850 D5 -0.99611 0.00006 -0.00111 0.00302 0.00191 -0.99420 D6 -3.12320 0.00015 -0.00059 0.00268 0.00208 -3.12112 D7 -3.08520 -0.00004 0.00059 0.00111 0.00170 -3.08350 D8 1.03548 0.00001 -0.00051 0.00202 0.00151 1.03699 D9 -1.09162 0.00010 0.00001 0.00167 0.00168 -1.08994 D10 -0.00312 0.00006 0.00153 0.00069 0.00222 -0.00090 D11 2.10898 0.00005 0.00140 0.00151 0.00290 2.11188 D12 -2.11625 0.00005 0.00181 0.00162 0.00342 -2.11283 D13 -2.11438 -0.00001 0.00071 -0.00007 0.00064 -2.11375 D14 -0.00228 -0.00002 0.00058 0.00074 0.00132 -0.00096 D15 2.05567 -0.00001 0.00099 0.00085 0.00184 2.05751 D16 2.11018 0.00002 0.00077 -0.00010 0.00066 2.11084 D17 -2.06090 0.00001 0.00063 0.00072 0.00135 -2.05956 D18 -0.00295 0.00001 0.00105 0.00082 0.00187 -0.00109 D19 -2.13028 0.00002 0.00739 0.00020 0.00754 -2.12274 D20 1.01254 -0.00035 -0.00470 -0.00238 -0.00707 1.00547 D21 0.00508 0.00013 0.00878 -0.00082 0.00792 0.01299 D22 -3.13529 -0.00024 -0.00331 -0.00341 -0.00670 3.14120 D23 2.11731 0.00016 0.00821 0.00012 0.00828 2.12559 D24 -1.02306 -0.00021 -0.00388 -0.00246 -0.00633 -1.02939 D25 -1.03342 -0.00011 -0.00043 -0.00148 -0.00192 -1.03534 D26 3.01952 -0.00008 -0.00123 0.00116 -0.00007 3.01945 D27 0.99553 0.00012 -0.00099 -0.00075 -0.00174 0.99380 D28 0.97565 0.00009 -0.00090 0.00117 0.00026 0.97591 D29 -1.25459 0.00012 -0.00170 0.00380 0.00211 -1.25248 D30 3.00461 0.00031 -0.00146 0.00190 0.00044 3.00505 D31 3.11949 -0.00003 -0.00080 0.00017 -0.00064 3.11885 D32 0.88925 0.00000 -0.00160 0.00280 0.00120 0.89045 D33 -1.13473 0.00020 -0.00136 0.00090 -0.00046 -1.13520 D34 0.95675 0.00006 0.00009 -0.00145 -0.00136 0.95538 D35 -1.16535 0.00003 0.00046 -0.00281 -0.00234 -1.16770 D36 3.08675 0.00010 -0.00048 -0.00186 -0.00234 3.08442 D37 3.12070 -0.00004 0.00009 -0.00247 -0.00239 3.11831 D38 0.99860 -0.00007 0.00046 -0.00382 -0.00337 0.99523 D39 -1.03248 0.00000 -0.00048 -0.00288 -0.00336 -1.03584 D40 -1.03483 -0.00009 -0.00048 -0.00235 -0.00283 -1.03767 D41 3.12625 -0.00012 -0.00011 -0.00371 -0.00381 3.12244 D42 1.09517 -0.00006 -0.00105 -0.00276 -0.00381 1.09137 D43 -0.99788 -0.00013 -0.00540 0.00047 -0.00493 -1.00280 D44 2.10844 0.00023 0.00708 0.00372 0.01074 2.11918 D45 -3.13472 -0.00013 -0.00574 0.00171 -0.00402 -3.13874 D46 -0.02841 0.00023 0.00674 0.00496 0.01165 -0.01675 D47 1.03805 -0.00029 -0.00625 0.00046 -0.00579 1.03225 D48 -2.13883 0.00008 0.00623 0.00371 0.00988 -2.12895 D49 -3.01925 0.00010 0.00108 -0.00139 -0.00032 -3.01957 D50 1.03412 0.00005 -0.00063 0.00150 0.00086 1.03498 D51 -0.99667 0.00006 0.00018 0.00167 0.00184 -0.99483 D52 1.25362 -0.00006 0.00265 -0.00398 -0.00133 1.25229 D53 -0.97620 -0.00012 0.00094 -0.00109 -0.00015 -0.97635 D54 -3.00699 -0.00010 0.00175 -0.00092 0.00083 -3.00616 D55 -0.88851 -0.00003 0.00153 -0.00331 -0.00180 -0.89031 D56 -3.11832 -0.00008 -0.00018 -0.00043 -0.00062 -3.11894 D57 1.13407 -0.00006 0.00063 -0.00026 0.00036 1.13443 D58 -0.01024 0.00030 0.00692 0.00141 0.00833 -0.00192 D59 -3.11381 -0.00008 -0.00650 -0.00196 -0.00851 -3.12232 D60 3.13267 -0.00010 -0.00603 -0.00137 -0.00745 3.12522 D61 0.02910 -0.00047 -0.01946 -0.00474 -0.02429 0.00481 D62 -0.00153 0.00007 0.00130 0.00019 0.00149 -0.00004 D63 2.20433 0.00015 0.00181 -0.00047 0.00134 2.20567 D64 -2.10535 0.00038 0.00340 0.00134 0.00473 -2.10062 D65 -2.20684 -0.00010 -0.00027 0.00109 0.00081 -2.20602 D66 -0.00098 -0.00002 0.00024 0.00043 0.00066 -0.00032 D67 1.97252 0.00020 0.00183 0.00224 0.00406 1.97658 D68 2.10350 -0.00026 -0.00164 -0.00085 -0.00250 2.10101 D69 -1.97383 -0.00018 -0.00113 -0.00151 -0.00265 -1.97647 D70 -0.00033 0.00004 0.00046 0.00029 0.00075 0.00042 D71 1.86930 0.00019 0.01155 0.00616 0.01768 1.88698 D72 -2.30803 0.00021 0.01074 0.00860 0.01931 -2.28872 D73 -0.20919 0.00024 0.01195 0.00724 0.01917 -0.19002 D74 -1.86850 -0.00021 -0.01209 -0.00683 -0.01891 -1.88741 D75 0.20934 -0.00020 -0.01271 -0.00754 -0.02024 0.18910 D76 2.30810 -0.00012 -0.01151 -0.00864 -0.02014 2.28796 D77 -0.34327 0.00017 0.02043 0.01177 0.03222 -0.31104 D78 -2.34345 -0.00038 0.01967 0.00661 0.02628 -2.31717 D79 1.73610 -0.00007 0.01987 0.00839 0.02826 1.76436 D80 0.34283 -0.00010 -0.02012 -0.01140 -0.03156 0.31127 D81 2.34335 0.00027 -0.01951 -0.00626 -0.02576 2.31759 D82 -1.73563 0.00019 -0.01969 -0.00812 -0.02783 -1.76346 Item Value Threshold Converged? Maximum Force 0.001647 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.041877 0.001800 NO RMS Displacement 0.007109 0.001200 NO Predicted change in Energy=-4.089867D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046327 0.183431 1.679766 2 6 0 3.074109 1.190501 1.101757 3 6 0 0.662437 1.872568 0.391213 4 6 0 0.616636 0.587367 1.257870 5 1 0 2.283083 -0.832582 1.320130 6 1 0 2.140318 0.157738 2.780145 7 1 0 0.137906 -0.226087 0.686117 8 1 0 -0.019699 0.766850 2.142759 9 6 0 2.851120 1.252751 -0.397948 10 1 0 3.664415 1.008042 -1.062220 11 6 0 1.609682 1.605268 -0.763891 12 1 0 1.245026 1.690697 -1.774975 13 1 0 -0.355352 2.158588 0.062668 14 1 0 4.105569 0.897172 1.376911 15 6 0 1.311594 3.021473 1.209831 16 1 0 1.253394 3.989947 0.677419 17 6 0 2.753875 2.613766 1.634819 18 1 0 3.533693 3.345257 1.349021 19 8 0 2.749056 2.656631 3.078841 20 8 0 0.605804 3.263110 2.447627 21 6 0 1.397602 2.798196 3.554387 22 1 0 1.399322 3.594617 4.312222 23 1 0 1.022110 1.822808 3.893709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550683 0.000000 3 C 2.535489 2.605043 0.000000 4 C 1.544402 2.535215 1.550785 0.000000 5 H 1.103482 2.183179 3.287433 2.190246 0.000000 6 H 1.104685 2.180722 3.291166 2.196249 1.769960 7 H 2.190231 3.286452 2.183221 1.103536 2.317670 8 H 2.196180 3.291627 2.180787 1.104611 2.921936 9 C 2.471443 1.517470 2.407755 2.859613 2.760991 10 H 3.288872 2.250456 3.445540 3.853406 3.312336 11 C 2.860723 2.407742 1.517560 2.471797 3.277152 12 H 3.853461 3.445479 2.250524 3.287911 4.126036 13 H 3.504898 3.711886 1.107088 2.200455 4.182063 14 H 2.200369 1.107096 3.711894 3.504683 2.513310 15 C 2.969033 2.543737 1.552908 2.531826 3.976141 16 H 4.015346 3.366297 2.216853 3.509976 4.972938 17 C 2.531635 1.553186 2.543628 2.969204 3.492562 18 H 3.509814 2.217054 3.366054 4.015406 4.361101 19 O 2.927108 2.482751 3.491715 3.484968 3.935073 20 O 3.485562 3.492792 2.483073 2.928351 4.567188 21 C 3.282080 3.377980 3.376821 3.282021 4.354140 22 H 4.357136 4.346466 4.345430 4.357203 5.416063 23 H 2.939069 3.522144 3.521266 2.939110 3.906975 6 7 8 9 10 6 H 0.000000 7 H 2.922657 0.000000 8 H 2.333014 1.769906 0.000000 9 C 3.435778 3.274704 3.864311 0.000000 10 H 4.220149 4.125048 4.889045 1.078233 0.000000 11 C 3.864856 2.760889 3.436050 1.341399 2.160465 12 H 4.888827 3.310098 4.219201 2.160448 2.612944 13 H 4.197195 2.513696 2.525148 3.363654 4.329856 14 H 2.525478 4.181059 4.197778 2.202318 2.481183 15 C 3.369517 3.492630 2.779571 2.843145 3.840818 16 H 4.460259 4.361115 3.762491 3.346847 4.210833 17 C 2.778543 3.975939 3.370729 2.448257 3.268249 18 H 3.761634 4.972455 4.461480 2.810052 3.360616 19 O 2.589256 4.566540 3.480449 3.750914 4.550177 20 O 3.479747 3.936539 2.591430 4.144911 5.172954 21 C 2.850105 4.354319 2.850930 4.485763 5.445746 22 H 3.835163 5.416418 3.836203 5.456900 6.380097 23 H 2.294095 3.907484 2.294829 4.699847 5.675108 11 12 13 14 15 11 C 0.000000 12 H 1.078222 0.000000 13 H 2.202435 2.481343 0.000000 14 H 3.363612 4.329754 4.818529 0.000000 15 C 2.447463 3.268710 2.199832 3.513811 0.000000 16 H 2.809094 3.361675 2.513932 4.264908 1.106703 17 C 2.842544 3.841273 3.513707 2.200066 1.557888 18 H 3.345711 4.211284 4.264687 2.514148 2.249875 19 O 4.143685 5.172491 4.356913 2.798640 2.385918 20 O 3.751008 4.550984 2.798538 4.358033 1.445222 21 C 4.485040 5.445359 3.959046 3.960856 2.356733 22 H 5.456069 6.379865 4.816613 4.818302 3.156108 23 H 4.699553 5.674603 4.084975 4.086415 2.953607 16 17 18 19 20 16 H 0.000000 17 C 2.249873 0.000000 18 H 2.463014 1.106741 0.000000 19 O 3.127549 1.444666 2.020430 0.000000 20 O 2.020223 2.386737 3.128294 2.315119 0.000000 21 C 3.117372 2.357590 3.118622 1.439657 1.438057 22 H 3.659149 3.156797 3.660366 2.054952 2.053359 23 H 3.885164 2.954184 3.886044 2.083653 2.083010 21 22 23 21 C 0.000000 22 H 1.099365 0.000000 23 H 1.098870 1.859233 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 0.696533 0.772755 1.423745 2 6 0 0.794320 1.302365 -0.030412 3 6 0 0.793043 -1.302678 -0.029517 4 6 0 0.696555 -0.771647 1.424316 5 1 0 1.544120 1.159649 2.014999 6 1 0 -0.221712 1.167244 1.894419 7 1 0 1.544785 -1.158020 2.015089 8 1 0 -0.221110 -1.165769 1.896251 9 6 0 2.021623 0.669757 -0.659897 10 1 0 2.802899 1.305052 -1.045377 11 6 0 2.020405 -0.671642 -0.660678 12 1 0 2.802371 -1.307891 -1.043141 13 1 0 0.817967 -2.409433 -0.040238 14 1 0 0.820275 2.409095 -0.042101 15 6 0 -0.417422 -0.778924 -0.849260 16 1 0 -0.458118 -1.231921 -1.858185 17 6 0 -0.416804 0.778963 -0.849935 18 1 0 -0.456821 1.231092 -1.859318 19 8 0 -1.674591 1.157969 -0.248781 20 8 0 -1.676101 -1.157150 -0.248145 21 6 0 -2.301178 -0.000017 0.333515 22 1 0 -3.352280 0.000161 0.011353 23 1 0 -2.139287 0.000591 1.420394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9958043 1.1835260 1.0808231 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 389.1024305540 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\xlt15\Desktop\EX 2\exo\xlt15exoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000282 0.000431 -0.000066 Ang= -0.06 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) = -0.113659243096 A.U. after 12 cycles NFock= 11 Conv=0.22D-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 -0.000170368 0.000089319 0.000023273 2 6 0.000068653 -0.000200546 0.000106551 3 6 -0.000159191 -0.000107244 -0.000017337 4 6 0.000134637 0.000014144 0.000075474 5 1 0.000036975 -0.000055803 0.000030900 6 1 0.000019288 0.000008606 0.000036829 7 1 -0.000060334 -0.000006473 0.000005876 8 1 -0.000041371 0.000033992 0.000043223 9 6 0.000876388 0.000045519 -0.000063420 10 1 0.000118141 -0.000090044 0.000113604 11 6 -0.000766877 -0.000172846 -0.000470235 12 1 -0.000137772 0.000181007 0.000021938 13 1 -0.000048072 -0.000024139 -0.000036417 14 1 0.000038140 -0.000030987 -0.000004239 15 6 0.000163682 0.000231327 0.001177009 16 1 0.000034184 0.000005862 -0.000039689 17 6 -0.000747863 0.000384365 0.000822365 18 1 -0.000021240 -0.000003299 -0.000023726 19 8 -0.000186480 -0.000184225 -0.000002226 20 8 -0.000131352 -0.000144573 -0.000736378 21 6 0.000859182 0.000065897 -0.000964597 22 1 0.000034484 0.000001606 0.000149130 23 1 0.000087166 -0.000041465 -0.000247909 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177009 RMS 0.000321835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001034115 RMS 0.000188712 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 11 12 13 14 15 DE= -4.10D-05 DEPred=-4.09D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.56D-02 DXNew= 1.8576D+00 2.8670D-01 Trust test= 1.00D+00 RLast= 9.56D-02 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00241 0.00493 0.00669 0.00793 0.01485 Eigenvalues --- 0.01865 0.02084 0.02524 0.03271 0.03696 Eigenvalues --- 0.04079 0.04428 0.04527 0.05048 0.05145 Eigenvalues --- 0.05238 0.05267 0.05539 0.06782 0.06949 Eigenvalues --- 0.07347 0.07794 0.07960 0.07991 0.08447 Eigenvalues --- 0.08483 0.08830 0.09656 0.09884 0.10484 Eigenvalues --- 0.11564 0.11901 0.11957 0.14624 0.15984 Eigenvalues --- 0.16320 0.18894 0.22979 0.25446 0.25807 Eigenvalues --- 0.26978 0.27188 0.27600 0.29408 0.30076 Eigenvalues --- 0.30242 0.30930 0.31270 0.31461 0.31526 Eigenvalues --- 0.31581 0.31582 0.31582 0.31591 0.31609 Eigenvalues --- 0.32128 0.35980 0.37027 0.37485 0.38534 Eigenvalues --- 0.38799 0.49853 0.68638 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-9.25646151D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32396 -0.18945 -0.25149 0.11698 Iteration 1 RMS(Cart)= 0.00595344 RMS(Int)= 0.00004223 Iteration 2 RMS(Cart)= 0.00004657 RMS(Int)= 0.00001799 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93037 0.00008 -0.00007 0.00043 0.00036 2.93073 R2 2.91850 0.00001 -0.00028 0.00001 -0.00027 2.91822 R3 2.08528 0.00005 0.00025 -0.00002 0.00023 2.08551 R4 2.08755 0.00004 0.00013 -0.00001 0.00011 2.08766 R5 2.86760 0.00017 0.00007 0.00039 0.00047 2.86807 R6 2.09211 0.00004 0.00003 0.00012 0.00015 2.09226 R7 2.93510 0.00020 0.00055 0.00049 0.00103 2.93613 R8 2.93056 0.00004 -0.00004 -0.00003 -0.00007 2.93049 R9 2.86777 0.00013 0.00005 0.00034 0.00039 2.86816 R10 2.09209 0.00005 0.00003 0.00014 0.00017 2.09226 R11 2.93457 0.00026 0.00056 0.00100 0.00156 2.93613 R12 2.08538 0.00003 0.00023 -0.00007 0.00016 2.08554 R13 2.08741 0.00006 0.00017 0.00004 0.00021 2.08762 R14 2.03757 0.00004 -0.00029 0.00020 -0.00009 2.03748 R15 2.53488 0.00086 0.00005 0.00119 0.00125 2.53613 R16 2.03754 0.00004 -0.00029 0.00020 -0.00009 2.03745 R17 2.09137 0.00002 -0.00006 0.00027 0.00021 2.09157 R18 2.94398 -0.00018 0.00032 -0.00068 -0.00035 2.94363 R19 2.73107 -0.00103 -0.00107 -0.00088 -0.00195 2.72913 R20 2.09144 -0.00001 -0.00009 0.00025 0.00015 2.09159 R21 2.73002 -0.00076 -0.00073 -0.00055 -0.00129 2.72874 R22 2.72056 -0.00083 -0.00053 -0.00135 -0.00189 2.71867 R23 2.71753 -0.00005 0.00042 0.00017 0.00059 2.71812 R24 2.07750 0.00010 0.00028 -0.00005 0.00023 2.07773 R25 2.07656 -0.00007 -0.00037 0.00057 0.00020 2.07676 A1 1.91971 0.00004 -0.00011 0.00028 0.00018 1.91989 A2 1.91163 0.00000 0.00004 -0.00009 -0.00005 1.91158 A3 1.90710 -0.00004 -0.00017 0.00011 -0.00006 1.90705 A4 1.92880 0.00001 0.00032 -0.00004 0.00028 1.92908 A5 1.93581 0.00000 0.00009 0.00035 0.00043 1.93624 A6 1.85977 -0.00001 -0.00017 -0.00064 -0.00081 1.85896 A7 1.87300 0.00012 0.00076 0.00028 0.00104 1.87404 A8 1.93136 0.00006 -0.00052 0.00020 -0.00032 1.93104 A9 1.90766 -0.00022 -0.00026 0.00051 0.00025 1.90791 A10 1.97513 -0.00011 -0.00048 -0.00004 -0.00051 1.97462 A11 1.84554 0.00012 0.00001 -0.00064 -0.00063 1.84490 A12 1.92792 0.00004 0.00051 -0.00030 0.00021 1.92813 A13 1.87322 0.00012 0.00087 -0.00082 0.00005 1.87327 A14 1.93136 0.00004 -0.00056 0.00024 -0.00033 1.93103 A15 1.90804 -0.00023 -0.00032 0.00036 0.00004 1.90807 A16 1.97519 -0.00011 -0.00047 -0.00010 -0.00056 1.97463 A17 1.84485 0.00012 -0.00001 0.00065 0.00063 1.84548 A18 1.92795 0.00006 0.00053 -0.00030 0.00022 1.92817 A19 1.91993 0.00005 -0.00006 -0.00024 -0.00030 1.91963 A20 1.92872 0.00002 0.00035 -0.00010 0.00025 1.92897 A21 1.93579 -0.00002 0.00002 0.00067 0.00069 1.93648 A22 1.91151 -0.00002 0.00009 -0.00026 -0.00017 1.91134 A23 1.90714 -0.00003 -0.00023 0.00042 0.00019 1.90733 A24 1.85972 0.00000 -0.00018 -0.00050 -0.00068 1.85904 A25 2.08141 -0.00012 -0.00078 -0.00018 -0.00098 2.08043 A26 2.00027 -0.00012 -0.00016 -0.00028 -0.00045 1.99982 A27 2.20142 0.00024 0.00096 0.00038 0.00132 2.20274 A28 2.00018 -0.00014 -0.00017 -0.00018 -0.00036 1.99982 A29 2.08140 -0.00011 -0.00081 -0.00011 -0.00094 2.08046 A30 2.20141 0.00025 0.00099 0.00048 0.00144 2.20285 A31 1.95180 0.00004 0.00038 -0.00083 -0.00045 1.95134 A32 1.91473 0.00007 -0.00031 0.00028 -0.00004 1.91469 A33 1.95093 -0.00028 -0.00026 0.00145 0.00121 1.95214 A34 1.99209 -0.00004 -0.00071 0.00016 -0.00054 1.99155 A35 1.81320 0.00006 0.00067 -0.00029 0.00038 1.81358 A36 1.83613 0.00013 0.00026 -0.00071 -0.00048 1.83565 A37 1.91460 0.00005 -0.00022 -0.00012 -0.00034 1.91426 A38 1.95169 0.00005 0.00041 -0.00097 -0.00056 1.95113 A39 1.95081 -0.00033 -0.00048 0.00186 0.00140 1.95220 A40 1.99205 -0.00006 -0.00071 0.00012 -0.00059 1.99146 A41 1.83571 0.00025 0.00060 -0.00040 0.00016 1.83587 A42 1.81405 0.00003 0.00041 -0.00034 0.00008 1.81413 A43 1.91370 -0.00052 -0.00060 -0.00249 -0.00321 1.91049 A44 1.91369 -0.00053 -0.00048 -0.00262 -0.00322 1.91048 A45 1.86966 0.00066 0.00137 -0.00188 -0.00061 1.86906 A46 1.87284 -0.00017 0.00067 -0.00026 0.00043 1.87327 A47 1.91292 -0.00026 -0.00117 0.00098 -0.00016 1.91276 A48 1.87254 -0.00003 0.00078 -0.00021 0.00059 1.87314 A49 1.91396 -0.00023 -0.00120 0.00052 -0.00066 1.91331 A50 2.01607 0.00009 -0.00025 0.00060 0.00035 2.01642 D1 -0.95461 -0.00005 0.00023 -0.00081 -0.00058 -0.95518 D2 -3.11731 -0.00002 0.00065 -0.00108 -0.00043 -3.11774 D3 1.03895 0.00005 0.00051 -0.00116 -0.00065 1.03830 D4 1.16850 -0.00001 0.00059 -0.00074 -0.00015 1.16835 D5 -0.99420 0.00002 0.00100 -0.00101 -0.00001 -0.99420 D6 -3.12112 0.00008 0.00087 -0.00109 -0.00023 -3.12135 D7 -3.08350 -0.00004 0.00030 -0.00149 -0.00119 -3.08468 D8 1.03699 -0.00001 0.00072 -0.00176 -0.00104 1.03594 D9 -1.08994 0.00005 0.00058 -0.00184 -0.00126 -1.09120 D10 -0.00090 0.00002 0.00002 0.00143 0.00145 0.00054 D11 2.11188 0.00003 0.00032 0.00088 0.00120 2.11309 D12 -2.11283 0.00003 0.00033 0.00062 0.00095 -2.11188 D13 -2.11375 -0.00002 -0.00017 0.00138 0.00122 -2.11253 D14 -0.00096 0.00000 0.00014 0.00083 0.00097 0.00001 D15 2.05751 0.00000 0.00015 0.00058 0.00072 2.05823 D16 2.11084 -0.00001 -0.00021 0.00198 0.00177 2.11262 D17 -2.05956 0.00001 0.00010 0.00143 0.00153 -2.05802 D18 -0.00109 0.00000 0.00011 0.00117 0.00128 0.00019 D19 -2.12274 -0.00007 -0.00059 0.00355 0.00297 -2.11976 D20 1.00547 -0.00010 -0.00016 -0.00333 -0.00349 1.00198 D21 0.01299 0.00001 -0.00101 0.00398 0.00297 0.01597 D22 3.14120 -0.00002 -0.00058 -0.00290 -0.00349 3.13771 D23 2.12559 0.00007 -0.00064 0.00315 0.00251 2.12810 D24 -1.02939 0.00003 -0.00022 -0.00373 -0.00395 -1.03334 D25 -1.03534 -0.00006 -0.00037 -0.00008 -0.00044 -1.03578 D26 3.01945 -0.00006 0.00042 0.00060 0.00102 3.02047 D27 0.99380 0.00008 -0.00006 0.00046 0.00038 0.99418 D28 0.97591 0.00003 0.00039 0.00016 0.00055 0.97647 D29 -1.25248 0.00004 0.00119 0.00083 0.00202 -1.25046 D30 3.00505 0.00018 0.00070 0.00069 0.00138 3.00643 D31 3.11885 -0.00001 0.00012 -0.00046 -0.00034 3.11851 D32 0.89045 -0.00001 0.00091 0.00021 0.00112 0.89158 D33 -1.13520 0.00014 0.00043 0.00008 0.00049 -1.13471 D34 0.95538 0.00006 -0.00033 0.00011 -0.00022 0.95516 D35 -1.16770 0.00002 -0.00079 0.00056 -0.00023 -1.16793 D36 3.08442 0.00005 -0.00049 0.00106 0.00057 3.08499 D37 3.11831 0.00002 -0.00069 -0.00041 -0.00109 3.11722 D38 0.99523 -0.00002 -0.00115 0.00004 -0.00111 0.99412 D39 -1.03584 0.00001 -0.00085 0.00055 -0.00030 -1.03615 D40 -1.03767 -0.00003 -0.00061 -0.00040 -0.00101 -1.03867 D41 3.12244 -0.00007 -0.00107 0.00005 -0.00102 3.12142 D42 1.09137 -0.00004 -0.00077 0.00056 -0.00021 1.09115 D43 -1.00280 0.00002 0.00062 -0.00399 -0.00337 -1.00617 D44 2.11918 0.00011 0.00028 0.00573 0.00601 2.12519 D45 -3.13874 -0.00004 0.00102 -0.00365 -0.00263 -3.14136 D46 -0.01675 0.00005 0.00067 0.00607 0.00675 -0.01000 D47 1.03225 -0.00013 0.00065 -0.00365 -0.00300 1.02926 D48 -2.12895 -0.00004 0.00031 0.00607 0.00638 -2.12257 D49 -3.01957 0.00007 -0.00036 -0.00097 -0.00132 -3.02089 D50 1.03498 0.00003 0.00053 -0.00076 -0.00024 1.03474 D51 -0.99483 -0.00001 0.00056 -0.00093 -0.00035 -0.99519 D52 1.25229 -0.00003 -0.00121 -0.00052 -0.00173 1.25056 D53 -0.97635 -0.00006 -0.00032 -0.00032 -0.00065 -0.97699 D54 -3.00616 -0.00010 -0.00029 -0.00049 -0.00076 -3.00692 D55 -0.89031 0.00000 -0.00094 -0.00063 -0.00157 -0.89188 D56 -3.11894 -0.00003 -0.00005 -0.00043 -0.00049 -3.11943 D57 1.13443 -0.00007 -0.00002 -0.00060 -0.00060 1.13383 D58 -0.00192 0.00005 -0.00029 0.00507 0.00478 0.00287 D59 -3.12232 -0.00004 0.00008 -0.00541 -0.00533 -3.12765 D60 3.12522 0.00001 0.00013 -0.00236 -0.00223 3.12298 D61 0.00481 -0.00008 0.00049 -0.01285 -0.01235 -0.00754 D62 -0.00004 0.00002 -0.00012 0.00105 0.00094 0.00090 D63 2.20567 0.00008 -0.00029 -0.00025 -0.00055 2.20512 D64 -2.10062 0.00024 0.00022 -0.00085 -0.00064 -2.10126 D65 -2.20602 -0.00007 0.00017 0.00181 0.00199 -2.20403 D66 -0.00032 0.00000 0.00000 0.00051 0.00051 0.00019 D67 1.97658 0.00015 0.00051 -0.00009 0.00042 1.97700 D68 2.10101 -0.00020 -0.00044 0.00251 0.00208 2.10309 D69 -1.97647 -0.00014 -0.00062 0.00121 0.00060 -1.97588 D70 0.00042 0.00002 -0.00010 0.00061 0.00051 0.00093 D71 1.88698 0.00007 0.00149 -0.01331 -0.01181 1.87517 D72 -2.28872 0.00001 0.00222 -0.01372 -0.01148 -2.30020 D73 -0.19002 0.00005 0.00184 -0.01398 -0.01212 -0.20214 D74 -1.88741 -0.00007 -0.00146 0.01247 0.01101 -1.87640 D75 0.18910 -0.00003 -0.00161 0.01307 0.01145 0.20055 D76 2.28796 0.00003 -0.00196 0.01287 0.01090 2.29886 D77 -0.31104 -0.00004 0.00264 -0.02210 -0.01946 -0.33050 D78 -2.31717 -0.00024 0.00074 -0.02082 -0.02006 -2.33723 D79 1.76436 -0.00008 0.00135 -0.02202 -0.02068 1.74367 D80 0.31127 0.00007 -0.00266 0.02253 0.01988 0.33114 D81 2.31759 0.00018 -0.00083 0.02122 0.02037 2.33796 D82 -1.76346 0.00013 -0.00140 0.02216 0.02078 -1.74268 Item Value Threshold Converged? Maximum Force 0.001034 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.043031 0.001800 NO RMS Displacement 0.005966 0.001200 NO Predicted change in Energy=-1.145599D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046029 0.185785 1.682876 2 6 0 3.074012 1.191848 1.102966 3 6 0 0.662388 1.873053 0.392415 4 6 0 0.616239 0.589896 1.262014 5 1 0 2.282223 -0.830854 1.324269 6 1 0 2.141438 0.160642 2.783206 7 1 0 0.135898 -0.224284 0.692482 8 1 0 -0.019551 0.771622 2.146973 9 6 0 2.851440 1.253261 -0.397088 10 1 0 3.664584 1.004875 -1.060105 11 6 0 1.608348 1.602274 -0.763204 12 1 0 1.243324 1.691487 -1.773776 13 1 0 -0.355581 2.158514 0.063641 14 1 0 4.105458 0.898128 1.378071 15 6 0 1.312744 3.024153 1.208561 16 1 0 1.255783 3.991029 0.672892 17 6 0 2.754669 2.616588 1.634209 18 1 0 3.534578 3.347049 1.345725 19 8 0 2.750627 2.663705 3.077419 20 8 0 0.608867 3.270438 2.445328 21 6 0 1.397563 2.792239 3.549043 22 1 0 1.392345 3.576784 4.319326 23 1 0 1.024604 1.809878 3.870938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550873 0.000000 3 C 2.535079 2.604776 0.000000 4 C 1.544257 2.535407 1.550750 0.000000 5 H 1.103605 2.183398 3.286843 2.190413 0.000000 6 H 1.104744 2.180891 3.291782 2.196478 1.769571 7 H 2.190351 3.287315 2.183130 1.103623 2.318144 8 H 2.196636 3.291910 2.180978 1.104719 2.922830 9 C 2.472740 1.517719 2.408196 2.861607 2.762356 10 H 3.288552 2.250024 3.446263 3.854458 3.311504 11 C 2.860299 2.408155 1.517767 2.471982 3.275937 12 H 3.854856 3.446259 2.250074 3.289796 4.127880 13 H 3.504470 3.711704 1.107177 2.200249 4.181329 14 H 2.200361 1.107174 3.711702 3.504729 2.513257 15 C 2.969683 2.543730 1.553734 2.532506 3.976728 16 H 4.015525 3.365463 2.217342 3.510526 4.972769 17 C 2.532458 1.553732 2.544118 2.969662 3.493440 18 H 3.510419 2.217193 3.366146 4.015670 4.361620 19 O 2.929385 2.483829 3.492151 3.485971 3.937624 20 O 3.487385 3.492766 2.483949 2.930119 4.569190 21 C 3.270579 3.369722 3.368929 3.269753 4.342701 22 H 4.344772 4.342913 4.342369 4.344076 5.402733 23 H 2.910086 3.499100 3.497901 2.908883 3.878221 6 7 8 9 10 6 H 0.000000 7 H 2.922582 0.000000 8 H 2.334087 1.769615 0.000000 9 C 3.436886 3.277876 3.866110 0.000000 10 H 4.219448 4.127229 4.890051 1.078188 0.000000 11 C 3.865166 2.761059 3.436446 1.342061 2.161745 12 H 4.890417 3.313458 4.220577 2.161793 2.615962 13 H 4.197931 2.512911 2.525204 3.364036 4.330751 14 H 2.525008 4.181775 4.197965 2.202242 2.480013 15 C 3.371341 3.493372 2.780202 2.842843 3.841287 16 H 4.462026 4.361582 3.763505 3.344601 4.209835 17 C 2.779913 3.976854 3.370923 2.448304 3.268775 18 H 3.763028 4.973145 4.461687 2.808563 3.360164 19 O 2.592874 4.567845 3.481320 3.751228 4.550399 20 O 3.483356 3.938179 2.593840 4.144571 5.172837 21 C 2.839923 4.341791 2.838469 4.478187 5.438593 22 H 3.819795 5.401923 3.818573 5.456398 6.380914 23 H 2.269462 3.876879 2.267220 4.675809 5.650903 11 12 13 14 15 11 C 0.000000 12 H 1.078173 0.000000 13 H 2.202292 2.480063 0.000000 14 H 3.363991 4.330747 4.818419 0.000000 15 C 2.448873 3.267285 2.200791 3.513968 0.000000 16 H 2.809417 3.357712 2.515113 4.264266 1.106813 17 C 2.844375 3.841137 3.514281 2.200760 1.557701 18 H 3.346966 4.209752 4.264937 2.514790 2.249360 19 O 4.145095 5.172162 4.357362 2.800109 2.385385 20 O 3.751854 4.549336 2.799816 4.358101 1.444192 21 C 4.478383 5.437632 3.952613 3.953919 2.353472 22 H 5.456872 6.379846 4.814311 4.815305 3.160474 23 H 4.675374 5.650190 4.064722 4.066612 2.940363 16 17 18 19 20 16 H 0.000000 17 C 2.249418 0.000000 18 H 2.461772 1.106822 0.000000 19 O 3.126996 1.443985 2.019975 0.000000 20 O 2.019723 2.385352 3.126465 2.314045 0.000000 21 C 3.119206 2.353546 3.119175 1.438657 1.438368 22 H 3.672429 3.160342 3.672089 2.054502 2.054156 23 H 3.877933 2.940555 3.878088 2.082751 2.082892 21 22 23 21 C 0.000000 22 H 1.099488 0.000000 23 H 1.098976 1.859635 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 0.694625 0.772370 1.424210 2 6 0 0.793120 1.302342 -0.029969 3 6 0 0.792444 -1.302434 -0.029148 4 6 0 0.693755 -0.771886 1.424677 5 1 0 1.542144 1.159066 2.015920 6 1 0 -0.223263 1.167823 1.894909 7 1 0 1.540877 -1.159077 2.016666 8 1 0 -0.224562 -1.166263 1.895383 9 6 0 2.020611 0.670499 -0.660455 10 1 0 2.802246 1.307118 -1.042884 11 6 0 2.021213 -0.671560 -0.658227 12 1 0 2.800447 -1.308844 -1.044389 13 1 0 0.817881 -2.409267 -0.039793 14 1 0 0.819237 2.409152 -0.041056 15 6 0 -0.417720 -0.778651 -0.850881 16 1 0 -0.455644 -1.230680 -1.860468 17 6 0 -0.417868 0.779050 -0.850797 18 1 0 -0.456070 1.231092 -1.860378 19 8 0 -1.676464 1.157192 -0.252436 20 8 0 -1.677055 -1.156852 -0.253612 21 6 0 -2.292635 -0.000154 0.339694 22 1 0 -3.349438 0.000143 0.036310 23 1 0 -2.110969 -0.000444 1.423551 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9945279 1.1846533 1.0823042 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 389.1700524924 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\xlt15\Desktop\EX 2\exo\xlt15exoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000118 -0.000027 -0.000069 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) = -0.113668871650 A.U. after 11 cycles NFock= 10 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 -0.000003276 0.000092075 -0.000033500 2 6 0.000016142 0.000025085 0.000082348 3 6 -0.000055557 -0.000078142 0.000016444 4 6 0.000091409 0.000022247 -0.000017175 5 1 0.000011370 0.000007599 -0.000002034 6 1 0.000007009 0.000010766 0.000005452 7 1 -0.000017765 -0.000003810 0.000011947 8 1 0.000007426 0.000009546 0.000006565 9 6 -0.000164594 -0.000467258 -0.000037173 10 1 0.000062811 0.000134519 0.000033503 11 6 0.000166864 0.000488905 -0.000011155 12 1 -0.000077303 -0.000137792 0.000015803 13 1 0.000020690 0.000025814 0.000016676 14 1 -0.000016173 0.000019727 0.000006838 15 6 -0.000016546 0.000052936 0.000221132 16 1 -0.000021262 -0.000035022 -0.000026738 17 6 -0.000117257 0.000044312 0.000074098 18 1 0.000008603 -0.000030672 0.000018026 19 8 0.000108217 -0.000174032 -0.000046245 20 8 -0.000161040 -0.000129157 -0.000274841 21 6 0.000151504 0.000180165 -0.000009542 22 1 0.000009231 -0.000026554 -0.000015324 23 1 -0.000010503 -0.000031256 -0.000035107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488905 RMS 0.000114159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221537 RMS 0.000042911 Search for a local minimum. Step number 16 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 11 12 13 14 15 16 DE= -9.63D-06 DEPred=-1.15D-05 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 6.14D-02 DXNew= 1.8576D+00 1.8419D-01 Trust test= 8.40D-01 RLast= 6.14D-02 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00301 0.00493 0.00686 0.00797 0.01459 Eigenvalues --- 0.02049 0.02323 0.02469 0.03271 0.03703 Eigenvalues --- 0.04072 0.04427 0.04539 0.05048 0.05129 Eigenvalues --- 0.05250 0.05267 0.05402 0.06574 0.06947 Eigenvalues --- 0.07360 0.07795 0.07949 0.07965 0.08409 Eigenvalues --- 0.08462 0.08659 0.09627 0.09890 0.10458 Eigenvalues --- 0.11511 0.11882 0.11905 0.14284 0.15986 Eigenvalues --- 0.16308 0.18870 0.21386 0.24915 0.25787 Eigenvalues --- 0.26870 0.27195 0.27631 0.29358 0.29847 Eigenvalues --- 0.30165 0.30936 0.31149 0.31461 0.31523 Eigenvalues --- 0.31581 0.31582 0.31583 0.31594 0.31608 Eigenvalues --- 0.31967 0.35227 0.36930 0.37542 0.38296 Eigenvalues --- 0.38686 0.46876 0.67101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-9.85201014D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69374 0.54506 -0.12565 -0.27128 0.15814 Iteration 1 RMS(Cart)= 0.00167679 RMS(Int)= 0.00000721 Iteration 2 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000629 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93073 -0.00011 -0.00017 -0.00010 -0.00026 2.93046 R2 2.91822 -0.00005 -0.00016 0.00005 -0.00011 2.91811 R3 2.08551 0.00000 0.00000 0.00001 0.00002 2.08553 R4 2.08766 0.00001 0.00005 0.00003 0.00008 2.08775 R5 2.86807 0.00001 -0.00018 0.00027 0.00008 2.86816 R6 2.09226 -0.00002 -0.00002 0.00000 -0.00003 2.09223 R7 2.93613 -0.00007 0.00026 -0.00034 -0.00009 2.93604 R8 2.93049 -0.00004 0.00009 -0.00012 -0.00004 2.93045 R9 2.86816 -0.00001 -0.00022 0.00027 0.00005 2.86821 R10 2.09226 -0.00002 -0.00003 0.00000 -0.00002 2.09224 R11 2.93613 -0.00010 0.00004 -0.00026 -0.00021 2.93592 R12 2.08554 0.00000 0.00002 -0.00001 0.00001 2.08555 R13 2.08762 0.00000 0.00004 0.00006 0.00010 2.08772 R14 2.03748 0.00000 -0.00008 0.00001 -0.00006 2.03742 R15 2.53613 0.00001 0.00008 -0.00009 -0.00002 2.53611 R16 2.03745 0.00000 -0.00008 0.00003 -0.00005 2.03740 R17 2.09157 -0.00002 -0.00007 0.00000 -0.00007 2.09151 R18 2.94363 0.00002 -0.00006 -0.00004 -0.00010 2.94353 R19 2.72913 -0.00022 -0.00020 -0.00044 -0.00064 2.72848 R20 2.09159 -0.00002 -0.00007 -0.00001 -0.00008 2.09151 R21 2.72874 -0.00014 -0.00019 -0.00025 -0.00044 2.72830 R22 2.71867 -0.00002 -0.00009 0.00002 -0.00007 2.71859 R23 2.71812 0.00010 0.00003 0.00019 0.00022 2.71834 R24 2.07773 -0.00003 0.00021 -0.00023 -0.00003 2.07771 R25 2.07676 0.00002 -0.00027 0.00035 0.00008 2.07684 A1 1.91989 0.00002 -0.00017 0.00007 -0.00009 1.91980 A2 1.91158 -0.00001 0.00005 -0.00002 0.00002 1.91160 A3 1.90705 -0.00001 -0.00007 -0.00013 -0.00020 1.90685 A4 1.92908 0.00000 0.00008 0.00016 0.00024 1.92931 A5 1.93624 0.00000 -0.00010 0.00004 -0.00007 1.93617 A6 1.85896 0.00001 0.00022 -0.00012 0.00010 1.85907 A7 1.87404 0.00000 -0.00012 0.00019 0.00007 1.87411 A8 1.93104 0.00001 -0.00014 0.00024 0.00010 1.93114 A9 1.90791 -0.00003 -0.00024 -0.00043 -0.00068 1.90723 A10 1.97462 0.00000 -0.00021 0.00030 0.00009 1.97471 A11 1.84490 0.00003 0.00050 0.00000 0.00050 1.84540 A12 1.92813 0.00000 0.00022 -0.00032 -0.00010 1.92804 A13 1.87327 0.00002 0.00048 0.00028 0.00076 1.87404 A14 1.93103 0.00003 -0.00018 0.00024 0.00007 1.93110 A15 1.90807 -0.00004 -0.00022 -0.00051 -0.00073 1.90734 A16 1.97463 -0.00001 -0.00021 0.00029 0.00009 1.97471 A17 1.84548 0.00001 -0.00013 0.00002 -0.00011 1.84536 A18 1.92817 -0.00001 0.00026 -0.00035 -0.00009 1.92808 A19 1.91963 0.00001 0.00011 0.00005 0.00016 1.91979 A20 1.92897 0.00000 0.00012 0.00020 0.00032 1.92930 A21 1.93648 0.00000 -0.00031 0.00002 -0.00029 1.93619 A22 1.91134 0.00001 0.00018 0.00001 0.00018 1.91152 A23 1.90733 -0.00001 -0.00025 -0.00017 -0.00042 1.90691 A24 1.85904 0.00000 0.00014 -0.00011 0.00004 1.85907 A25 2.08043 -0.00004 -0.00012 -0.00020 -0.00031 2.08012 A26 1.99982 -0.00001 -0.00002 0.00003 0.00001 1.99983 A27 2.20274 0.00005 0.00021 0.00018 0.00038 2.20312 A28 1.99982 -0.00001 -0.00007 0.00004 -0.00003 1.99979 A29 2.08046 -0.00004 -0.00019 -0.00017 -0.00035 2.08011 A30 2.20285 0.00005 0.00017 0.00013 0.00031 2.20317 A31 1.95134 -0.00002 0.00039 -0.00046 -0.00007 1.95127 A32 1.91469 0.00000 -0.00019 0.00005 -0.00013 1.91456 A33 1.95214 -0.00007 -0.00082 -0.00047 -0.00129 1.95085 A34 1.99155 0.00002 -0.00016 0.00019 0.00003 1.99159 A35 1.81358 0.00001 0.00032 0.00054 0.00087 1.81445 A36 1.83565 0.00006 0.00044 0.00018 0.00062 1.83627 A37 1.91426 0.00000 0.00006 0.00014 0.00020 1.91446 A38 1.95113 0.00000 0.00044 -0.00037 0.00007 1.95120 A39 1.95220 -0.00009 -0.00100 -0.00045 -0.00145 1.95076 A40 1.99146 0.00001 -0.00024 0.00029 0.00006 1.99152 A41 1.83587 0.00007 0.00052 0.00005 0.00057 1.83643 A42 1.81413 0.00000 0.00016 0.00035 0.00051 1.81464 A43 1.91049 -0.00012 0.00015 -0.00002 0.00012 1.91060 A44 1.91048 -0.00011 0.00025 -0.00005 0.00019 1.91067 A45 1.86906 0.00012 0.00150 0.00013 0.00162 1.87067 A46 1.87327 -0.00001 0.00041 -0.00025 0.00016 1.87343 A47 1.91276 -0.00006 -0.00118 0.00028 -0.00089 1.91187 A48 1.87314 0.00001 0.00071 -0.00029 0.00042 1.87355 A49 1.91331 -0.00008 -0.00104 -0.00005 -0.00109 1.91221 A50 2.01642 0.00002 -0.00019 0.00018 -0.00002 2.01640 D1 -0.95518 0.00000 0.00023 0.00015 0.00039 -0.95480 D2 -3.11774 0.00000 0.00066 -0.00049 0.00017 -3.11757 D3 1.03830 0.00002 0.00063 0.00004 0.00067 1.03897 D4 1.16835 0.00000 0.00026 0.00038 0.00064 1.16899 D5 -0.99420 0.00000 0.00068 -0.00027 0.00042 -0.99379 D6 -3.12135 0.00002 0.00066 0.00026 0.00092 -3.12043 D7 -3.08468 0.00000 0.00051 0.00015 0.00066 -3.08402 D8 1.03594 -0.00001 0.00094 -0.00050 0.00044 1.03638 D9 -1.09120 0.00001 0.00091 0.00003 0.00094 -1.09026 D10 0.00054 -0.00001 -0.00074 0.00009 -0.00065 -0.00010 D11 2.11309 0.00000 -0.00037 0.00026 -0.00010 2.11298 D12 -2.11188 0.00000 -0.00030 0.00027 -0.00004 -2.11192 D13 -2.11253 0.00000 -0.00074 -0.00002 -0.00077 -2.11330 D14 0.00001 0.00001 -0.00037 0.00014 -0.00022 -0.00021 D15 2.05823 0.00001 -0.00030 0.00015 -0.00016 2.05807 D16 2.11262 -0.00001 -0.00101 0.00000 -0.00100 2.11161 D17 -2.05802 0.00000 -0.00063 0.00017 -0.00046 -2.05848 D18 0.00019 0.00000 -0.00057 0.00018 -0.00039 -0.00020 D19 -2.11976 -0.00005 -0.00206 -0.00082 -0.00286 -2.12262 D20 1.00198 0.00005 0.00186 -0.00020 0.00167 1.00364 D21 0.01597 -0.00003 -0.00245 -0.00019 -0.00262 0.01335 D22 3.13771 0.00006 0.00147 0.00043 0.00190 3.13961 D23 2.12810 -0.00002 -0.00196 -0.00041 -0.00236 2.12574 D24 -1.03334 0.00008 0.00196 0.00021 0.00217 -1.03118 D25 -1.03578 -0.00001 0.00007 -0.00005 0.00003 -1.03575 D26 3.02047 -0.00002 0.00000 -0.00026 -0.00026 3.02021 D27 0.99418 0.00003 0.00015 -0.00016 -0.00002 0.99416 D28 0.97647 -0.00001 0.00007 -0.00003 0.00005 0.97652 D29 -1.25046 -0.00003 0.00000 -0.00024 -0.00024 -1.25070 D30 3.00643 0.00002 0.00015 -0.00015 0.00001 3.00643 D31 3.11851 0.00000 0.00026 0.00014 0.00041 3.11892 D32 0.89158 -0.00001 0.00019 -0.00007 0.00012 0.89170 D33 -1.13471 0.00004 0.00034 0.00003 0.00037 -1.13435 D34 0.95516 -0.00001 0.00013 -0.00032 -0.00019 0.95497 D35 -1.16793 -0.00002 -0.00021 -0.00060 -0.00081 -1.16874 D36 3.08499 -0.00001 -0.00034 -0.00038 -0.00072 3.08427 D37 3.11722 0.00002 0.00008 0.00038 0.00047 3.11768 D38 0.99412 0.00001 -0.00026 0.00010 -0.00016 0.99397 D39 -1.03615 0.00001 -0.00039 0.00033 -0.00006 -1.03621 D40 -1.03867 -0.00001 0.00014 -0.00024 -0.00009 -1.03876 D41 3.12142 -0.00002 -0.00020 -0.00052 -0.00071 3.12071 D42 1.09115 -0.00002 -0.00033 -0.00029 -0.00062 1.09053 D43 -1.00617 0.00009 0.00202 0.00035 0.00236 -1.00381 D44 2.12519 -0.00001 -0.00300 0.00039 -0.00259 2.12260 D45 -3.14136 0.00004 0.00204 -0.00034 0.00169 -3.13967 D46 -0.01000 -0.00006 -0.00298 -0.00030 -0.00326 -0.01326 D47 1.02926 0.00005 0.00193 -0.00010 0.00183 1.03108 D48 -2.12257 -0.00004 -0.00309 -0.00005 -0.00312 -2.12569 D49 -3.02089 0.00002 0.00044 0.00021 0.00066 -3.02023 D50 1.03474 0.00001 0.00051 0.00027 0.00078 1.03552 D51 -0.99519 -0.00002 0.00058 0.00030 0.00087 -0.99432 D52 1.25056 0.00001 0.00006 0.00012 0.00018 1.25074 D53 -0.97699 0.00000 0.00012 0.00018 0.00030 -0.97669 D54 -3.00692 -0.00003 0.00019 0.00021 0.00039 -3.00653 D55 -0.89188 0.00001 0.00024 -0.00004 0.00020 -0.89167 D56 -3.11943 0.00000 0.00030 0.00001 0.00032 -3.11911 D57 1.13383 -0.00003 0.00037 0.00004 0.00041 1.13424 D58 0.00287 -0.00008 -0.00269 -0.00009 -0.00278 0.00009 D59 -3.12765 0.00002 0.00270 -0.00014 0.00258 -3.12508 D60 3.12298 0.00002 0.00152 0.00057 0.00211 3.12509 D61 -0.00754 0.00013 0.00690 0.00053 0.00747 -0.00007 D62 0.00090 -0.00001 -0.00065 -0.00012 -0.00076 0.00014 D63 2.20512 0.00000 -0.00019 -0.00027 -0.00046 2.20466 D64 -2.10126 0.00005 0.00020 0.00032 0.00052 -2.10074 D65 -2.20403 0.00000 -0.00089 0.00031 -0.00058 -2.20461 D66 0.00019 0.00001 -0.00043 0.00015 -0.00028 -0.00009 D67 1.97700 0.00006 -0.00004 0.00074 0.00070 1.97770 D68 2.10309 -0.00006 -0.00147 -0.00054 -0.00201 2.10108 D69 -1.97588 -0.00005 -0.00101 -0.00069 -0.00170 -1.97758 D70 0.00093 0.00000 -0.00062 -0.00011 -0.00072 0.00021 D71 1.87517 0.00005 0.00466 0.00048 0.00515 1.88032 D72 -2.30020 0.00000 0.00490 0.00001 0.00491 -2.29528 D73 -0.20214 0.00005 0.00506 0.00056 0.00562 -0.19652 D74 -1.87640 -0.00003 -0.00389 -0.00033 -0.00422 -1.88062 D75 0.20055 -0.00003 -0.00403 -0.00036 -0.00440 0.19615 D76 2.29886 0.00001 -0.00400 0.00015 -0.00385 2.29501 D77 -0.33050 0.00005 0.00716 0.00072 0.00787 -0.32263 D78 -2.33723 -0.00002 0.00541 0.00111 0.00652 -2.33071 D79 1.74367 0.00000 0.00614 0.00088 0.00701 1.75069 D80 0.33114 -0.00004 -0.00757 -0.00079 -0.00836 0.32278 D81 2.33796 0.00001 -0.00601 -0.00116 -0.00718 2.33078 D82 -1.74268 -0.00001 -0.00646 -0.00117 -0.00763 -1.75031 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.010365 0.001800 NO RMS Displacement 0.001677 0.001200 NO Predicted change in Energy=-2.973965D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045865 0.185692 1.682541 2 6 0 3.073906 1.191447 1.102568 3 6 0 0.662486 1.872982 0.391675 4 6 0 0.616297 0.589682 1.261024 5 1 0 2.282329 -0.831147 1.324649 6 1 0 2.140918 0.161372 2.782964 7 1 0 0.135859 -0.224473 0.691533 8 1 0 -0.019590 0.771710 2.145919 9 6 0 2.851492 1.252718 -0.397560 10 1 0 3.665623 1.006677 -1.060184 11 6 0 1.609048 1.603804 -0.763857 12 1 0 1.243317 1.691231 -1.774301 13 1 0 -0.355428 2.158558 0.062877 14 1 0 4.105314 0.897866 1.377905 15 6 0 1.312155 3.023363 1.209168 16 1 0 1.254876 3.990738 0.674508 17 6 0 2.754148 2.615816 1.634414 18 1 0 3.533890 3.346617 1.346498 19 8 0 2.750569 2.660265 3.077479 20 8 0 0.607047 3.266388 2.445480 21 6 0 1.398201 2.793222 3.549756 22 1 0 1.394905 3.581023 4.316700 23 1 0 1.024800 1.812558 3.876422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550735 0.000000 3 C 2.535157 2.604766 0.000000 4 C 1.544198 2.535166 1.550728 0.000000 5 H 1.103614 2.183300 3.287346 2.190540 0.000000 6 H 1.104789 2.180653 3.291448 2.196411 1.769682 7 H 2.190537 3.287232 2.183247 1.103626 2.318667 8 H 2.196415 3.291577 2.180688 1.104775 2.922749 9 C 2.472731 1.517763 2.408188 2.861226 2.762687 10 H 3.289403 2.249837 3.446333 3.854903 3.313386 11 C 2.861243 2.408192 1.517791 2.472678 3.277827 12 H 3.854930 3.446334 2.249856 3.289340 4.128611 13 H 3.504528 3.711683 1.107164 2.200267 4.181885 14 H 2.200302 1.107160 3.711680 3.504551 2.513086 15 C 2.968971 2.543825 1.553622 2.531740 3.976407 16 H 4.014993 3.365730 2.217163 3.509838 4.972818 17 C 2.531696 1.553684 2.543865 2.969014 3.492867 18 H 3.509785 2.217170 3.365746 4.015014 4.361260 19 O 2.926769 2.482387 3.491912 3.484529 3.934669 20 O 3.484675 3.492017 2.482493 2.927076 4.566467 21 C 3.271876 3.370816 3.370697 3.271889 4.343827 22 H 4.346357 4.342782 4.342771 4.346436 5.404362 23 H 2.915884 3.504123 3.504053 2.915923 3.883568 6 7 8 9 10 6 H 0.000000 7 H 2.922879 0.000000 8 H 2.333695 1.769685 0.000000 9 C 3.436813 3.277633 3.865717 0.000000 10 H 4.220077 4.128374 4.890307 1.078154 0.000000 11 C 3.865674 2.762434 3.436807 1.342052 2.161914 12 H 4.890278 3.313114 4.220022 2.161930 2.616514 13 H 4.197543 2.513048 2.524916 3.364058 4.330929 14 H 2.524969 4.181785 4.197690 2.202332 2.479808 15 C 3.369669 3.492858 2.778667 2.843645 3.841327 16 H 4.460347 4.361249 3.761842 3.345933 4.210164 17 C 2.778401 3.976393 3.369865 2.448761 3.268176 18 H 3.761594 4.972753 4.460543 2.809237 3.359284 19 O 2.588992 4.566307 3.479688 3.750636 4.548839 20 O 3.479623 3.935030 2.589562 4.144307 5.172124 21 C 2.840111 4.343896 2.840318 4.479566 5.439163 22 H 3.821373 5.404519 3.821691 5.455905 6.379208 23 H 2.273276 3.883713 2.273490 4.681575 5.656277 11 12 13 14 15 11 C 0.000000 12 H 1.078147 0.000000 13 H 2.202364 2.479839 0.000000 14 H 3.364051 4.330919 4.818389 0.000000 15 C 2.448697 3.268088 2.200615 3.513964 0.000000 16 H 2.809232 3.359246 2.514768 4.264460 1.106778 17 C 2.843787 3.841459 3.514012 2.200636 1.557649 18 H 3.346044 4.210275 4.264500 2.514735 2.249324 19 O 4.144278 5.172099 4.357380 2.798202 2.385678 20 O 3.750738 4.548903 2.798294 4.357463 1.443852 21 C 4.479557 5.439114 3.954282 3.954462 2.353449 22 H 5.455943 6.379231 4.814778 4.814786 3.158257 23 H 4.681572 5.656249 4.070366 4.070481 2.943275 16 17 18 19 20 16 H 0.000000 17 C 2.249365 0.000000 18 H 2.461781 1.106781 0.000000 19 O 3.127543 1.443753 2.020140 0.000000 20 O 2.020076 2.385605 3.127396 2.315490 0.000000 21 C 3.117954 2.353423 3.117973 1.438618 1.438484 22 H 3.667838 3.158136 3.667738 2.054577 2.054551 23 H 3.879389 2.943207 3.879354 2.082114 2.082243 21 22 23 21 C 0.000000 22 H 1.099474 0.000000 23 H 1.099019 1.859648 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 0.693133 0.772248 1.424273 2 6 0 0.793030 1.302379 -0.029605 3 6 0 0.792975 -1.302386 -0.029324 4 6 0 0.693189 -0.771951 1.424443 5 1 0 1.539577 1.159584 2.017119 6 1 0 -0.225778 1.167006 1.893662 7 1 0 1.539800 -1.159083 2.017206 8 1 0 -0.225581 -1.166689 1.894092 9 6 0 2.021344 0.670935 -0.658991 10 1 0 2.801788 1.308110 -1.042830 11 6 0 2.021366 -0.671117 -0.658804 12 1 0 2.801774 -1.308404 -1.042508 13 1 0 0.818592 -2.409201 -0.040092 14 1 0 0.818683 2.409187 -0.040648 15 6 0 -0.417421 -0.778889 -0.850684 16 1 0 -0.455524 -1.231057 -1.860164 17 6 0 -0.417511 0.778760 -0.850790 18 1 0 -0.455579 1.230724 -1.860365 19 8 0 -1.675180 1.157750 -0.251573 20 8 0 -1.675312 -1.157740 -0.251609 21 6 0 -2.294382 -0.000053 0.336394 22 1 0 -3.349496 0.000072 0.027237 23 1 0 -2.118662 0.000120 1.421274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948094 1.1849745 1.0822451 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 389.1821943877 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\xlt15\Desktop\EX 2\exo\xlt15exoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000250 -0.000073 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) = -0.113671531169 A.U. after 10 cycles NFock= 9 Conv=0.94D-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 -0.000015701 -0.000002446 -0.000039313 2 6 0.000013342 -0.000029379 -0.000013823 3 6 -0.000018763 -0.000036430 -0.000041751 4 6 0.000033064 -0.000021209 -0.000029365 5 1 -0.000008725 0.000010758 0.000002257 6 1 -0.000002155 -0.000007623 0.000000268 7 1 0.000010149 0.000004782 0.000013040 8 1 -0.000002636 -0.000004435 0.000002832 9 6 -0.000034229 -0.000024978 0.000014973 10 1 0.000013746 0.000001700 0.000002033 11 6 0.000003025 -0.000015827 0.000038369 12 1 -0.000010349 0.000005469 -0.000006387 13 1 0.000013877 0.000010058 -0.000002115 14 1 -0.000005231 0.000011646 -0.000005832 15 6 0.000060986 0.000037601 0.000075674 16 1 -0.000008653 -0.000000524 -0.000014637 17 6 -0.000046212 0.000041431 -0.000035896 18 1 0.000013486 -0.000005519 0.000001257 19 8 -0.000014274 0.000017237 0.000015426 20 8 -0.000015125 0.000005297 -0.000032314 21 6 0.000046015 0.000042917 0.000075858 22 1 -0.000003623 -0.000009568 -0.000017955 23 1 -0.000022011 -0.000030957 -0.000002599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075858 RMS 0.000025310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067120 RMS 0.000012742 Search for a local minimum. Step number 17 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 11 12 13 14 15 16 17 DE= -2.66D-06 DEPred=-2.97D-06 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 1.8576D+00 7.6336D-02 Trust test= 8.94D-01 RLast= 2.54D-02 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00341 0.00493 0.00685 0.00793 0.01488 Eigenvalues --- 0.02087 0.02231 0.02525 0.03271 0.03704 Eigenvalues --- 0.04070 0.04429 0.04549 0.05047 0.05141 Eigenvalues --- 0.05219 0.05257 0.05537 0.06799 0.06965 Eigenvalues --- 0.07220 0.07795 0.07963 0.07998 0.08457 Eigenvalues --- 0.08488 0.08841 0.09664 0.09916 0.10480 Eigenvalues --- 0.11540 0.11892 0.12033 0.14255 0.15986 Eigenvalues --- 0.16315 0.18901 0.21690 0.24944 0.25804 Eigenvalues --- 0.26826 0.27199 0.27636 0.29396 0.30081 Eigenvalues --- 0.30824 0.30978 0.31291 0.31461 0.31519 Eigenvalues --- 0.31581 0.31582 0.31584 0.31595 0.31625 Eigenvalues --- 0.32183 0.35553 0.37047 0.37452 0.38448 Eigenvalues --- 0.38926 0.47873 0.66931 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.23635891D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98029 0.01190 -0.00387 0.00470 0.00699 Iteration 1 RMS(Cart)= 0.00019988 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93046 -0.00001 0.00001 -0.00003 -0.00002 2.93044 R2 2.91811 -0.00003 0.00002 -0.00011 -0.00010 2.91801 R3 2.08553 -0.00001 -0.00003 -0.00002 -0.00004 2.08549 R4 2.08775 0.00000 -0.00001 0.00000 0.00000 2.08774 R5 2.86816 -0.00003 -0.00002 -0.00004 -0.00006 2.86810 R6 2.09223 -0.00001 0.00000 -0.00003 -0.00003 2.09220 R7 2.93604 0.00005 -0.00002 0.00018 0.00016 2.93620 R8 2.93045 0.00000 0.00001 -0.00001 0.00000 2.93045 R9 2.86821 -0.00003 -0.00002 -0.00007 -0.00008 2.86813 R10 2.09224 -0.00001 0.00000 -0.00003 -0.00003 2.09220 R11 2.93592 0.00007 -0.00002 0.00022 0.00020 2.93612 R12 2.08555 -0.00001 -0.00002 -0.00003 -0.00005 2.08550 R13 2.08772 0.00000 -0.00001 0.00002 0.00001 2.08773 R14 2.03742 0.00001 0.00003 0.00000 0.00003 2.03744 R15 2.53611 -0.00002 0.00003 -0.00005 -0.00001 2.53610 R16 2.03740 0.00001 0.00003 0.00001 0.00003 2.03744 R17 2.09151 0.00001 0.00001 0.00001 0.00002 2.09153 R18 2.94353 -0.00003 -0.00005 -0.00013 -0.00018 2.94335 R19 2.72848 0.00001 0.00007 -0.00009 -0.00001 2.72847 R20 2.09151 0.00001 0.00001 0.00001 0.00002 2.09153 R21 2.72830 0.00004 0.00005 0.00002 0.00007 2.72836 R22 2.71859 0.00000 0.00001 -0.00005 -0.00005 2.71855 R23 2.71834 0.00003 -0.00004 0.00012 0.00008 2.71842 R24 2.07771 -0.00002 -0.00001 -0.00004 -0.00004 2.07766 R25 2.07684 0.00003 0.00002 0.00008 0.00010 2.07694 A1 1.91980 0.00000 0.00001 0.00000 0.00000 1.91980 A2 1.91160 0.00000 0.00000 0.00001 0.00001 1.91161 A3 1.90685 0.00000 0.00001 0.00005 0.00006 1.90691 A4 1.92931 0.00000 -0.00003 -0.00004 -0.00006 1.92925 A5 1.93617 -0.00001 -0.00002 0.00001 0.00000 1.93617 A6 1.85907 0.00000 0.00002 -0.00004 -0.00001 1.85905 A7 1.87411 -0.00002 -0.00007 -0.00016 -0.00022 1.87389 A8 1.93114 0.00000 0.00004 0.00005 0.00009 1.93123 A9 1.90723 0.00002 0.00002 0.00015 0.00017 1.90740 A10 1.97471 0.00000 0.00002 -0.00004 -0.00001 1.97469 A11 1.84540 0.00001 0.00002 0.00003 0.00005 1.84545 A12 1.92804 -0.00001 -0.00003 -0.00004 -0.00007 1.92797 A13 1.87404 -0.00002 -0.00008 -0.00009 -0.00017 1.87387 A14 1.93110 0.00001 0.00004 0.00008 0.00012 1.93122 A15 1.90734 0.00002 0.00002 0.00011 0.00013 1.90747 A16 1.97471 0.00000 0.00002 -0.00004 -0.00002 1.97469 A17 1.84536 0.00001 0.00002 0.00002 0.00004 1.84540 A18 1.92808 -0.00001 -0.00003 -0.00006 -0.00009 1.92799 A19 1.91979 0.00000 0.00001 0.00001 0.00001 1.91981 A20 1.92930 0.00000 -0.00003 -0.00003 -0.00006 1.92924 A21 1.93619 0.00000 -0.00001 -0.00001 -0.00002 1.93617 A22 1.91152 0.00000 0.00000 0.00006 0.00006 1.91158 A23 1.90691 0.00000 0.00001 0.00001 0.00003 1.90694 A24 1.85907 0.00000 0.00002 -0.00004 -0.00002 1.85905 A25 2.08012 -0.00001 0.00006 -0.00011 -0.00005 2.08007 A26 1.99983 0.00000 0.00001 -0.00001 0.00000 1.99982 A27 2.20312 0.00001 -0.00007 0.00012 0.00005 2.20318 A28 1.99979 0.00000 0.00001 0.00000 0.00001 1.99980 A29 2.08011 -0.00001 0.00006 -0.00011 -0.00005 2.08007 A30 2.20317 0.00001 -0.00007 0.00011 0.00004 2.20320 A31 1.95127 -0.00001 -0.00001 -0.00015 -0.00016 1.95111 A32 1.91456 -0.00001 0.00002 -0.00005 -0.00003 1.91453 A33 1.95085 0.00001 -0.00003 0.00008 0.00005 1.95090 A34 1.99159 0.00001 0.00005 0.00004 0.00009 1.99168 A35 1.81445 -0.00001 -0.00004 0.00003 -0.00001 1.81444 A36 1.83627 0.00001 -0.00001 0.00008 0.00008 1.83635 A37 1.91446 0.00000 0.00002 0.00001 0.00003 1.91449 A38 1.95120 -0.00001 -0.00002 -0.00010 -0.00012 1.95108 A39 1.95076 0.00002 0.00000 0.00010 0.00010 1.95085 A40 1.99152 0.00001 0.00004 0.00007 0.00011 1.99164 A41 1.83643 -0.00001 -0.00002 0.00000 -0.00001 1.83642 A42 1.81464 -0.00001 -0.00003 -0.00007 -0.00010 1.81454 A43 1.91060 0.00002 0.00003 -0.00001 0.00003 1.91063 A44 1.91067 0.00001 0.00003 -0.00005 -0.00002 1.91065 A45 1.87067 -0.00003 -0.00003 0.00001 -0.00001 1.87066 A46 1.87343 0.00001 -0.00003 0.00011 0.00008 1.87351 A47 1.91187 0.00001 0.00002 -0.00002 0.00000 1.91187 A48 1.87355 0.00000 -0.00001 0.00004 0.00002 1.87357 A49 1.91221 -0.00001 0.00003 -0.00021 -0.00018 1.91203 A50 2.01640 0.00001 0.00002 0.00008 0.00009 2.01650 D1 -0.95480 -0.00001 -0.00003 -0.00012 -0.00015 -0.95495 D2 -3.11757 0.00000 -0.00003 -0.00001 -0.00004 -3.11761 D3 1.03897 -0.00001 -0.00003 -0.00009 -0.00012 1.03885 D4 1.16899 -0.00001 -0.00005 -0.00016 -0.00022 1.16877 D5 -0.99379 0.00000 -0.00006 -0.00005 -0.00011 -0.99389 D6 -3.12043 0.00000 -0.00006 -0.00013 -0.00019 -3.12062 D7 -3.08402 -0.00001 -0.00002 -0.00017 -0.00019 -3.08421 D8 1.03638 0.00000 -0.00002 -0.00005 -0.00008 1.03631 D9 -1.09026 0.00000 -0.00002 -0.00014 -0.00016 -1.09042 D10 -0.00010 0.00000 -0.00001 0.00002 0.00001 -0.00009 D11 2.11298 0.00000 -0.00003 0.00008 0.00005 2.11304 D12 -2.11192 0.00000 -0.00002 0.00000 -0.00002 -2.11194 D13 -2.11330 0.00000 0.00000 0.00003 0.00003 -2.11327 D14 -0.00021 0.00000 -0.00002 0.00009 0.00007 -0.00014 D15 2.05807 0.00000 -0.00002 0.00001 0.00000 2.05807 D16 2.11161 0.00000 -0.00001 0.00009 0.00009 2.11170 D17 -2.05848 0.00001 -0.00002 0.00015 0.00013 -2.05835 D18 -0.00020 0.00000 -0.00002 0.00007 0.00006 -0.00014 D19 -2.12262 0.00001 0.00006 0.00007 0.00013 -2.12248 D20 1.00364 0.00001 0.00004 0.00021 0.00025 1.00389 D21 0.01335 0.00000 0.00008 0.00000 0.00008 0.01343 D22 3.13961 0.00001 0.00005 0.00014 0.00020 3.13981 D23 2.12574 -0.00001 0.00006 -0.00004 0.00002 2.12577 D24 -1.03118 0.00000 0.00004 0.00010 0.00014 -1.03104 D25 -1.03575 0.00001 0.00003 0.00013 0.00016 -1.03559 D26 3.02021 0.00001 -0.00003 0.00011 0.00008 3.02029 D27 0.99416 0.00001 0.00002 0.00020 0.00022 0.99438 D28 0.97652 0.00000 -0.00003 0.00004 0.00001 0.97652 D29 -1.25070 -0.00001 -0.00009 0.00002 -0.00008 -1.25078 D30 3.00643 0.00000 -0.00005 0.00011 0.00006 3.00650 D31 3.11892 0.00000 -0.00001 -0.00001 -0.00002 3.11890 D32 0.89170 -0.00001 -0.00007 -0.00003 -0.00010 0.89160 D33 -1.13435 0.00000 -0.00002 0.00006 0.00004 -1.13431 D34 0.95497 0.00001 0.00005 0.00005 0.00009 0.95507 D35 -1.16874 0.00001 0.00008 0.00004 0.00012 -1.16862 D36 3.08427 0.00001 0.00004 0.00005 0.00009 3.08436 D37 3.11768 0.00000 0.00005 -0.00002 0.00003 3.11771 D38 0.99397 0.00000 0.00008 -0.00003 0.00005 0.99402 D39 -1.03621 0.00000 0.00004 -0.00002 0.00003 -1.03618 D40 -1.03876 0.00000 0.00005 0.00002 0.00007 -1.03869 D41 3.12071 0.00000 0.00008 0.00002 0.00010 3.12081 D42 1.09053 0.00000 0.00005 0.00003 0.00007 1.09061 D43 -1.00381 -0.00001 -0.00005 0.00003 -0.00002 -1.00383 D44 2.12260 -0.00001 -0.00006 -0.00003 -0.00009 2.12252 D45 -3.13967 -0.00001 -0.00006 0.00003 -0.00003 -3.13971 D46 -0.01326 0.00000 -0.00007 -0.00003 -0.00010 -0.01337 D47 1.03108 0.00000 -0.00005 0.00012 0.00007 1.03115 D48 -2.12569 0.00001 -0.00006 0.00006 0.00000 -2.12569 D49 -3.02023 -0.00001 0.00005 -0.00012 -0.00007 -3.02030 D50 1.03552 -0.00001 -0.00003 -0.00001 -0.00005 1.03547 D51 -0.99432 -0.00002 -0.00003 -0.00013 -0.00016 -0.99447 D52 1.25074 0.00000 0.00012 -0.00007 0.00004 1.25078 D53 -0.97669 0.00001 0.00003 0.00004 0.00007 -0.97662 D54 -3.00653 0.00000 0.00004 -0.00008 -0.00004 -3.00657 D55 -0.89167 0.00000 0.00010 0.00000 0.00010 -0.89157 D56 -3.11911 0.00001 0.00001 0.00011 0.00013 -3.11898 D57 1.13424 0.00000 0.00002 0.00000 0.00002 1.13426 D58 0.00009 0.00000 0.00000 -0.00015 -0.00015 -0.00006 D59 -3.12508 -0.00001 0.00002 -0.00009 -0.00007 -3.12515 D60 3.12509 0.00001 -0.00002 -0.00001 -0.00003 3.12506 D61 -0.00007 0.00000 -0.00001 0.00006 0.00005 -0.00002 D62 0.00014 0.00000 0.00000 -0.00008 -0.00008 0.00006 D63 2.20466 -0.00001 0.00003 -0.00015 -0.00013 2.20454 D64 -2.10074 -0.00002 0.00001 -0.00020 -0.00020 -2.10093 D65 -2.20461 0.00001 -0.00005 0.00014 0.00009 -2.20452 D66 -0.00009 0.00000 -0.00002 0.00006 0.00004 -0.00004 D67 1.97770 0.00000 -0.00004 0.00001 -0.00003 1.97767 D68 2.10108 0.00001 -0.00002 0.00004 0.00001 2.10109 D69 -1.97758 0.00000 0.00001 -0.00004 -0.00003 -1.97761 D70 0.00021 0.00000 -0.00002 -0.00009 -0.00011 0.00010 D71 1.88032 0.00000 0.00004 0.00018 0.00022 1.88055 D72 -2.29528 -0.00001 -0.00001 0.00005 0.00005 -2.29524 D73 -0.19652 0.00001 0.00003 0.00015 0.00018 -0.19634 D74 -1.88062 0.00000 -0.00002 -0.00005 -0.00007 -1.88069 D75 0.19615 0.00000 -0.00001 0.00002 0.00001 0.19616 D76 2.29501 0.00001 0.00002 0.00006 0.00009 2.29509 D77 -0.32263 0.00001 0.00003 0.00008 0.00011 -0.32252 D78 -2.33071 0.00001 0.00008 -0.00003 0.00005 -2.33066 D79 1.75069 -0.00001 0.00006 -0.00018 -0.00012 1.75056 D80 0.32278 -0.00001 -0.00005 -0.00014 -0.00019 0.32260 D81 2.33078 0.00000 -0.00010 0.00001 -0.00009 2.33069 D82 -1.75031 0.00000 -0.00007 -0.00001 -0.00008 -1.75039 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000876 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-6.206486D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5507 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5442 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1036 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1048 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5178 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1072 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5537 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.5507 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5178 -DE/DX = 0.0 ! ! R10 R(3,13) 1.1072 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5536 -DE/DX = 0.0001 ! ! R12 R(4,7) 1.1036 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1048 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0782 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3421 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0781 -DE/DX = 0.0 ! ! R17 R(15,16) 1.1068 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5576 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4439 -DE/DX = 0.0 ! ! R20 R(17,18) 1.1068 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4438 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4386 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4385 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0995 -DE/DX = 0.0 ! ! R25 R(21,23) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.9963 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.5265 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.2542 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.5414 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.9344 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.5166 -DE/DX = 0.0 ! ! A7 A(1,2,9) 107.3788 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.646 -DE/DX = 0.0 ! ! A9 A(1,2,17) 109.2763 -DE/DX = 0.0 ! ! A10 A(9,2,14) 113.1423 -DE/DX = 0.0 ! ! A11 A(9,2,17) 105.7337 -DE/DX = 0.0 ! ! A12 A(14,2,17) 110.4684 -DE/DX = 0.0 ! ! A13 A(4,3,11) 107.3744 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.6436 -DE/DX = 0.0 ! ! A15 A(4,3,15) 109.2827 -DE/DX = 0.0 ! ! A16 A(11,3,13) 113.1427 -DE/DX = 0.0 ! ! A17 A(11,3,15) 105.7315 -DE/DX = 0.0 ! ! A18 A(13,3,15) 110.4709 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.996 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.5405 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.9356 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.5222 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.2582 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.5169 -DE/DX = 0.0 ! ! A25 A(2,9,10) 119.1818 -DE/DX = 0.0 ! ! A26 A(2,9,11) 114.5818 -DE/DX = 0.0 ! ! A27 A(10,9,11) 126.2298 -DE/DX = 0.0 ! ! A28 A(3,11,9) 114.5796 -DE/DX = 0.0 ! ! A29 A(3,11,12) 119.1818 -DE/DX = 0.0 ! ! A30 A(9,11,12) 126.2321 -DE/DX = 0.0 ! ! A31 A(3,15,16) 111.7994 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.6962 -DE/DX = 0.0 ! ! A33 A(3,15,20) 111.7755 -DE/DX = 0.0 ! ! A34 A(16,15,17) 114.1094 -DE/DX = 0.0 ! ! A35 A(16,15,20) 103.9603 -DE/DX = 0.0 ! ! A36 A(17,15,20) 105.2106 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.6904 -DE/DX = 0.0 ! ! A38 A(2,17,18) 111.7955 -DE/DX = 0.0 ! ! A39 A(2,17,19) 111.7702 -DE/DX = 0.0 ! ! A40 A(15,17,18) 114.1058 -DE/DX = 0.0 ! ! A41 A(15,17,19) 105.22 -DE/DX = 0.0 ! ! A42 A(18,17,19) 103.9711 -DE/DX = 0.0 ! ! A43 A(17,19,21) 109.4694 -DE/DX = 0.0 ! ! A44 A(15,20,21) 109.4733 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.1818 -DE/DX = 0.0 ! ! A46 A(19,21,22) 107.3397 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5421 -DE/DX = 0.0 ! ! A48 A(20,21,22) 107.3466 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5618 -DE/DX = 0.0 ! ! A50 A(22,21,23) 115.5314 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -54.7058 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -178.6238 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 59.5286 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 66.9781 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -56.9399 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -178.7875 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -176.7016 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 59.3804 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -62.4672 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0059 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 121.0651 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -121.0039 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -121.083 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.012 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 117.9189 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.9866 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -117.9424 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0115 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -121.6171 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 57.5046 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) 0.7647 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) 179.8865 -DE/DX = 0.0 ! ! D23 D(17,2,9,10) 121.7961 -DE/DX = 0.0 ! ! D24 D(17,2,9,11) -59.0822 -DE/DX = 0.0 ! ! D25 D(1,2,17,15) -59.3443 -DE/DX = 0.0 ! ! D26 D(1,2,17,18) 173.0454 -DE/DX = 0.0 ! ! D27 D(1,2,17,19) 56.9614 -DE/DX = 0.0 ! ! D28 D(9,2,17,15) 55.9502 -DE/DX = 0.0 ! ! D29 D(9,2,17,18) -71.66 -DE/DX = 0.0 ! ! D30 D(9,2,17,19) 172.256 -DE/DX = 0.0 ! ! D31 D(14,2,17,15) 178.701 -DE/DX = 0.0 ! ! D32 D(14,2,17,18) 51.0908 -DE/DX = 0.0 ! ! D33 D(14,2,17,19) -64.9932 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 54.716 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -66.9638 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) 176.7156 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) 178.63 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 56.9502 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -59.3703 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -59.5167 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) 178.8035 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 62.4829 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -57.5142 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 121.616 -DE/DX = 0.0 ! ! D45 D(13,3,11,9) -179.8901 -DE/DX = 0.0 ! ! D46 D(13,3,11,12) -0.7599 -DE/DX = 0.0 ! ! D47 D(15,3,11,9) 59.0768 -DE/DX = 0.0 ! ! D48 D(15,3,11,12) -121.793 -DE/DX = 0.0 ! ! D49 D(4,3,15,16) -173.0465 -DE/DX = 0.0 ! ! D50 D(4,3,15,17) 59.331 -DE/DX = 0.0 ! ! D51 D(4,3,15,20) -56.9701 -DE/DX = 0.0 ! ! D52 D(11,3,15,16) 71.6622 -DE/DX = 0.0 ! ! D53 D(11,3,15,17) -55.9604 -DE/DX = 0.0 ! ! D54 D(11,3,15,20) -172.2615 -DE/DX = 0.0 ! ! D55 D(13,3,15,16) -51.0891 -DE/DX = 0.0 ! ! D56 D(13,3,15,17) -178.7117 -DE/DX = 0.0 ! ! D57 D(13,3,15,20) 64.9872 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0049 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) -179.0536 -DE/DX = 0.0 ! ! D60 D(10,9,11,3) 179.0544 -DE/DX = 0.0 ! ! D61 D(10,9,11,12) -0.0042 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0079 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 126.3178 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) -120.3633 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -126.315 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.005 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) 113.3139 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) 120.383 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) -113.307 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0119 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) 107.7347 -DE/DX = 0.0 ! ! D72 D(16,15,20,21) -131.5101 -DE/DX = 0.0 ! ! D73 D(17,15,20,21) -11.2595 -DE/DX = 0.0 ! ! D74 D(2,17,19,21) -107.7515 -DE/DX = 0.0 ! ! D75 D(15,17,19,21) 11.2385 -DE/DX = 0.0 ! ! D76 D(18,17,19,21) 131.4942 -DE/DX = 0.0 ! ! D77 D(17,19,21,20) -18.4854 -DE/DX = 0.0 ! ! D78 D(17,19,21,22) -133.5397 -DE/DX = 0.0 ! ! D79 D(17,19,21,23) 100.3069 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) 18.4942 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) 133.5439 -DE/DX = 0.0 ! ! D82 D(15,20,21,23) -100.2854 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045865 0.185692 1.682541 2 6 0 3.073906 1.191447 1.102568 3 6 0 0.662486 1.872982 0.391675 4 6 0 0.616297 0.589682 1.261024 5 1 0 2.282329 -0.831147 1.324649 6 1 0 2.140918 0.161372 2.782964 7 1 0 0.135859 -0.224473 0.691533 8 1 0 -0.019590 0.771710 2.145919 9 6 0 2.851492 1.252718 -0.397560 10 1 0 3.665623 1.006677 -1.060184 11 6 0 1.609048 1.603804 -0.763857 12 1 0 1.243317 1.691231 -1.774301 13 1 0 -0.355428 2.158558 0.062877 14 1 0 4.105314 0.897866 1.377905 15 6 0 1.312155 3.023363 1.209168 16 1 0 1.254876 3.990738 0.674508 17 6 0 2.754148 2.615816 1.634414 18 1 0 3.533890 3.346617 1.346498 19 8 0 2.750569 2.660265 3.077479 20 8 0 0.607047 3.266388 2.445480 21 6 0 1.398201 2.793222 3.549756 22 1 0 1.394905 3.581023 4.316700 23 1 0 1.024800 1.812558 3.876422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550735 0.000000 3 C 2.535157 2.604766 0.000000 4 C 1.544198 2.535166 1.550728 0.000000 5 H 1.103614 2.183300 3.287346 2.190540 0.000000 6 H 1.104789 2.180653 3.291448 2.196411 1.769682 7 H 2.190537 3.287232 2.183247 1.103626 2.318667 8 H 2.196415 3.291577 2.180688 1.104775 2.922749 9 C 2.472731 1.517763 2.408188 2.861226 2.762687 10 H 3.289403 2.249837 3.446333 3.854903 3.313386 11 C 2.861243 2.408192 1.517791 2.472678 3.277827 12 H 3.854930 3.446334 2.249856 3.289340 4.128611 13 H 3.504528 3.711683 1.107164 2.200267 4.181885 14 H 2.200302 1.107160 3.711680 3.504551 2.513086 15 C 2.968971 2.543825 1.553622 2.531740 3.976407 16 H 4.014993 3.365730 2.217163 3.509838 4.972818 17 C 2.531696 1.553684 2.543865 2.969014 3.492867 18 H 3.509785 2.217170 3.365746 4.015014 4.361260 19 O 2.926769 2.482387 3.491912 3.484529 3.934669 20 O 3.484675 3.492017 2.482493 2.927076 4.566467 21 C 3.271876 3.370816 3.370697 3.271889 4.343827 22 H 4.346357 4.342782 4.342771 4.346436 5.404362 23 H 2.915884 3.504123 3.504053 2.915923 3.883568 6 7 8 9 10 6 H 0.000000 7 H 2.922879 0.000000 8 H 2.333695 1.769685 0.000000 9 C 3.436813 3.277633 3.865717 0.000000 10 H 4.220077 4.128374 4.890307 1.078154 0.000000 11 C 3.865674 2.762434 3.436807 1.342052 2.161914 12 H 4.890278 3.313114 4.220022 2.161930 2.616514 13 H 4.197543 2.513048 2.524916 3.364058 4.330929 14 H 2.524969 4.181785 4.197690 2.202332 2.479808 15 C 3.369669 3.492858 2.778667 2.843645 3.841327 16 H 4.460347 4.361249 3.761842 3.345933 4.210164 17 C 2.778401 3.976393 3.369865 2.448761 3.268176 18 H 3.761594 4.972753 4.460543 2.809237 3.359284 19 O 2.588992 4.566307 3.479688 3.750636 4.548839 20 O 3.479623 3.935030 2.589562 4.144307 5.172124 21 C 2.840111 4.343896 2.840318 4.479566 5.439163 22 H 3.821373 5.404519 3.821691 5.455905 6.379208 23 H 2.273276 3.883713 2.273490 4.681575 5.656277 11 12 13 14 15 11 C 0.000000 12 H 1.078147 0.000000 13 H 2.202364 2.479839 0.000000 14 H 3.364051 4.330919 4.818389 0.000000 15 C 2.448697 3.268088 2.200615 3.513964 0.000000 16 H 2.809232 3.359246 2.514768 4.264460 1.106778 17 C 2.843787 3.841459 3.514012 2.200636 1.557649 18 H 3.346044 4.210275 4.264500 2.514735 2.249324 19 O 4.144278 5.172099 4.357380 2.798202 2.385678 20 O 3.750738 4.548903 2.798294 4.357463 1.443852 21 C 4.479557 5.439114 3.954282 3.954462 2.353449 22 H 5.455943 6.379231 4.814778 4.814786 3.158257 23 H 4.681572 5.656249 4.070366 4.070481 2.943275 16 17 18 19 20 16 H 0.000000 17 C 2.249365 0.000000 18 H 2.461781 1.106781 0.000000 19 O 3.127543 1.443753 2.020140 0.000000 20 O 2.020076 2.385605 3.127396 2.315490 0.000000 21 C 3.117954 2.353423 3.117973 1.438618 1.438484 22 H 3.667838 3.158136 3.667738 2.054577 2.054551 23 H 3.879389 2.943207 3.879354 2.082114 2.082243 21 22 23 21 C 0.000000 22 H 1.099474 0.000000 23 H 1.099019 1.859648 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 0.693133 0.772248 1.424273 2 6 0 0.793030 1.302379 -0.029605 3 6 0 0.792975 -1.302386 -0.029324 4 6 0 0.693189 -0.771951 1.424443 5 1 0 1.539577 1.159584 2.017119 6 1 0 -0.225778 1.167006 1.893662 7 1 0 1.539800 -1.159083 2.017206 8 1 0 -0.225581 -1.166689 1.894092 9 6 0 2.021344 0.670935 -0.658991 10 1 0 2.801788 1.308110 -1.042830 11 6 0 2.021366 -0.671117 -0.658804 12 1 0 2.801774 -1.308404 -1.042508 13 1 0 0.818592 -2.409201 -0.040092 14 1 0 0.818683 2.409187 -0.040648 15 6 0 -0.417421 -0.778889 -0.850684 16 1 0 -0.455524 -1.231057 -1.860164 17 6 0 -0.417511 0.778760 -0.850790 18 1 0 -0.455579 1.230724 -1.860365 19 8 0 -1.675180 1.157750 -0.251573 20 8 0 -1.675312 -1.157740 -0.251609 21 6 0 -2.294382 -0.000053 0.336394 22 1 0 -3.349496 0.000072 0.027237 23 1 0 -2.118662 0.000120 1.421274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948094 1.1849745 1.0822451 ********************************************************************** 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 -- -1.16230 -1.10533 -1.04691 -0.97065 -0.95942 Alpha occ. eigenvalues -- -0.94987 -0.85909 -0.80711 -0.77377 -0.76134 Alpha occ. eigenvalues -- -0.66504 -0.64971 -0.63612 -0.61520 -0.56584 Alpha occ. eigenvalues -- -0.56243 -0.55611 -0.51828 -0.51800 -0.50281 Alpha occ. eigenvalues -- -0.49213 -0.48781 -0.47042 -0.46947 -0.43644 Alpha occ. eigenvalues -- -0.41416 -0.41380 -0.38132 -0.38063 -0.35623 Alpha virt. eigenvalues -- 0.02851 0.05998 0.08033 0.11106 0.12191 Alpha virt. eigenvalues -- 0.12542 0.13408 0.13939 0.14475 0.14674 Alpha virt. eigenvalues -- 0.15435 0.16558 0.17453 0.18616 0.19248 Alpha virt. eigenvalues -- 0.19605 0.20205 0.20288 0.20507 0.20907 Alpha virt. eigenvalues -- 0.22150 0.22223 0.22338 0.22458 0.23382 Alpha virt. eigenvalues -- 0.23426 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16230 -1.10533 -1.04691 -0.97065 -0.95942 1 1 C 1S 0.17718 -0.22225 0.04497 0.36583 0.20630 2 1PX -0.01159 -0.02572 -0.00826 0.00635 0.00775 3 1PY -0.03036 0.03669 0.02679 -0.07158 0.12067 4 1PZ -0.06257 0.06956 -0.02130 0.04207 -0.07924 5 2 C 1S 0.22562 -0.27849 0.10793 0.00100 0.43374 6 1PX -0.03597 -0.04877 -0.04219 0.05363 0.00445 7 1PY -0.07637 0.08344 0.00674 -0.00034 0.02851 8 1PZ -0.00664 0.00097 -0.00813 0.16258 -0.00339 9 3 C 1S 0.22563 -0.27851 -0.10800 0.00089 -0.43373 10 1PX -0.03596 -0.04878 0.04214 0.05365 -0.00435 11 1PY 0.07637 -0.08344 0.00672 0.00037 0.02854 12 1PZ -0.00666 0.00099 0.00813 0.16261 0.00329 13 4 C 1S 0.17718 -0.22227 -0.04502 0.36580 -0.20652 14 1PX -0.01159 -0.02572 0.00824 0.00635 -0.00772 15 1PY 0.03034 -0.03667 0.02678 0.07161 0.12065 16 1PZ -0.06258 0.06957 0.02130 0.04207 0.07919 17 5 H 1S 0.05865 -0.08888 0.01678 0.16834 0.09721 18 6 H 1S 0.07568 -0.06728 0.02817 0.16503 0.09401 19 7 H 1S 0.05866 -0.08890 -0.01681 0.16833 -0.09730 20 8 H 1S 0.07567 -0.06728 -0.02817 0.16502 -0.09412 21 9 C 1S 0.15814 -0.30173 0.02458 -0.05158 0.18351 22 1PX -0.06565 0.07887 -0.01577 0.01938 -0.07484 23 1PY -0.03784 0.07253 0.01994 0.01545 0.13844 24 1PZ 0.02862 -0.04319 0.00572 0.04633 0.03706 25 10 H 1S 0.04012 -0.08890 0.01117 -0.02063 0.09246 26 11 C 1S 0.15814 -0.30174 -0.02471 -0.05161 -0.18316 27 1PX -0.06565 0.07888 0.01578 0.01940 0.07486 28 1PY 0.03784 -0.07254 0.01990 -0.01541 0.13854 29 1PZ 0.02860 -0.04317 -0.00574 0.04633 -0.03711 30 12 H 1S 0.04012 -0.08891 -0.01122 -0.02065 -0.09232 31 13 H 1S 0.06956 -0.08784 -0.05270 0.00069 -0.20926 32 14 H 1S 0.06956 -0.08783 0.05268 0.00074 0.20925 33 15 C 1S 0.33285 -0.05047 -0.18528 -0.33128 -0.17869 34 1PX -0.05400 -0.18250 0.11149 0.00981 -0.11423 35 1PY 0.06842 -0.00094 0.10301 -0.04497 0.10168 36 1PZ 0.08296 0.00651 -0.06882 0.06381 -0.02708 37 16 H 1S 0.10438 -0.02336 -0.07330 -0.16578 -0.08720 38 17 C 1S 0.33286 -0.05045 0.18539 -0.33117 0.17863 39 1PX -0.05401 -0.18247 -0.11158 0.00980 0.11428 40 1PY -0.06840 0.00094 0.10303 0.04503 0.10166 41 1PZ 0.08299 0.00653 0.06886 0.06381 0.02701 42 18 H 1S 0.10438 -0.02336 0.07333 -0.16572 0.08719 43 19 O 1S 0.36553 0.34044 0.60500 0.01277 -0.18637 44 1PX 0.08414 -0.02083 0.07594 -0.16598 0.08849 45 1PY -0.16390 -0.13465 -0.08050 -0.05611 0.04194 46 1PZ -0.00319 0.01648 -0.00596 0.13350 -0.03572 47 20 O 1S 0.36559 0.34063 -0.60489 0.01271 0.18636 48 1PX 0.08412 -0.02083 -0.07585 -0.16605 -0.08855 49 1PY 0.16391 0.13469 -0.08048 0.05614 0.04195 50 1PZ -0.00315 0.01653 0.00587 0.13352 0.03574 51 21 C 1S 0.26407 0.27554 -0.00004 0.31871 0.00003 52 1PX 0.13114 0.07960 0.00000 -0.02991 -0.00001 53 1PY -0.00003 -0.00006 0.25368 0.00000 -0.12556 54 1PZ -0.08697 -0.08812 0.00002 0.03543 -0.00002 55 22 H 1S 0.07399 0.09713 -0.00001 0.14767 0.00001 56 23 H 1S 0.09622 0.08293 0.00001 0.16535 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.94987 -0.85909 -0.80711 -0.77377 -0.76134 1 1 C 1S -0.25348 -0.09782 -0.24776 -0.15294 0.28985 2 1PX 0.03820 -0.03840 -0.02396 0.01039 -0.03727 3 1PY 0.04235 0.02418 -0.13482 0.13144 0.15408 4 1PZ -0.02659 -0.04442 -0.00706 -0.17881 0.04863 5 2 C 1S -0.02411 0.07924 -0.05796 0.34798 -0.07230 6 1PX 0.14705 -0.08028 -0.13232 0.00760 -0.18179 7 1PY -0.02463 -0.01645 -0.00838 0.12768 -0.00442 8 1PZ -0.09245 -0.06794 -0.16769 -0.00989 0.19174 9 3 C 1S -0.02385 0.07920 0.05807 0.34800 0.07219 10 1PX 0.14706 -0.08032 0.13231 0.00760 0.18175 11 1PY 0.02458 0.01645 -0.00837 -0.12769 -0.00442 12 1PZ -0.09245 -0.06799 0.16768 -0.00997 -0.19174 13 4 C 1S -0.25334 -0.09790 0.24768 -0.15310 -0.28981 14 1PX 0.03822 -0.03841 0.02398 0.01039 0.03725 15 1PY -0.04243 -0.02415 -0.13487 -0.13139 0.15411 16 1PZ -0.02663 -0.04441 0.00702 -0.17881 -0.04862 17 5 H 1S -0.09968 -0.07017 -0.15128 -0.09536 0.16068 18 6 H 1S -0.12608 -0.02611 -0.13000 -0.09069 0.19229 19 7 H 1S -0.09961 -0.07022 0.15123 -0.09544 -0.16064 20 8 H 1S -0.12603 -0.02615 0.12995 -0.09080 -0.19227 21 9 C 1S 0.43788 -0.16355 -0.06965 -0.11524 -0.31711 22 1PX 0.04544 -0.09084 -0.00622 -0.15244 -0.00226 23 1PY -0.14785 0.06990 -0.05102 0.16632 -0.22809 24 1PZ -0.03052 0.00197 -0.03044 0.08160 0.01671 25 10 H 1S 0.18197 -0.09070 -0.04603 -0.07544 -0.23265 26 11 C 1S 0.43799 -0.16360 0.06957 -0.11519 0.31714 27 1PX 0.04539 -0.09083 0.00615 -0.15245 0.00231 28 1PY 0.14776 -0.06987 -0.05108 -0.16633 -0.22803 29 1PZ -0.03054 0.00197 0.03048 0.08162 -0.01670 30 12 H 1S 0.18203 -0.09072 0.04598 -0.07541 0.23268 31 13 H 1S -0.02104 0.02358 0.03263 0.23069 0.03815 32 14 H 1S -0.02116 0.02360 -0.03257 0.23068 -0.03823 33 15 C 1S -0.17380 0.18966 -0.32452 -0.15591 -0.07224 34 1PX 0.02798 0.16209 0.03767 0.10699 0.06246 35 1PY -0.00619 0.13129 0.16947 -0.18621 0.03764 36 1PZ -0.01791 -0.05455 0.05093 0.14195 -0.02809 37 16 H 1S -0.06680 0.08240 -0.20867 -0.10228 -0.02652 38 17 C 1S -0.17387 0.18958 0.32457 -0.15598 0.07230 39 1PX 0.02785 0.16211 -0.03757 0.10694 -0.06244 40 1PY 0.00615 -0.13134 0.16946 0.18620 0.03760 41 1PZ -0.01792 -0.05456 -0.05096 0.14194 0.02807 42 18 H 1S -0.06683 0.08238 0.20869 -0.10233 0.02654 43 19 O 1S 0.04579 -0.34412 -0.09121 0.15498 -0.04723 44 1PX -0.14884 -0.10614 0.25719 -0.03423 0.13227 45 1PY -0.06841 -0.14232 0.05824 0.09970 0.02594 46 1PZ 0.07938 0.09834 -0.18220 0.07689 -0.06177 47 20 O 1S 0.04554 -0.34418 0.09109 0.15495 0.04714 48 1PX -0.14882 -0.10607 -0.25725 -0.03428 -0.13226 49 1PY 0.06840 0.14232 0.05827 -0.09967 0.02596 50 1PZ 0.07938 0.09829 0.18218 0.07690 0.06176 51 21 C 1S 0.27578 0.44106 0.00002 -0.02444 0.00000 52 1PX -0.03409 -0.10669 -0.00003 -0.00046 -0.00001 53 1PY 0.00006 0.00008 -0.23123 -0.00003 -0.10936 54 1PZ -0.01581 0.10142 -0.00002 0.01013 -0.00001 55 22 H 1S 0.13863 0.23828 0.00002 -0.01205 0.00000 56 23 H 1S 0.10074 0.24143 -0.00003 -0.01315 -0.00001 11 12 13 14 15 O O O O O Eigenvalues -- -0.66504 -0.64971 -0.63612 -0.61520 -0.56584 1 1 C 1S -0.04843 -0.01116 0.13905 -0.01436 -0.02882 2 1PX -0.10780 -0.19306 0.04048 0.10507 0.32611 3 1PY -0.07307 0.09570 0.06370 0.12433 0.01899 4 1PZ -0.14266 0.09896 0.12591 -0.03415 -0.02759 5 2 C 1S -0.03273 -0.01011 -0.21942 0.06406 -0.02106 6 1PX -0.08973 -0.14007 0.15397 0.09996 0.16763 7 1PY -0.21635 0.19509 -0.07049 0.16504 -0.01631 8 1PZ 0.03843 -0.02351 0.05837 0.11604 0.06714 9 3 C 1S -0.03266 -0.01015 0.21937 0.06412 -0.02049 10 1PX -0.08978 -0.14003 -0.15408 0.09991 0.16782 11 1PY 0.21635 -0.19510 -0.07056 -0.16506 0.01579 12 1PZ 0.03839 -0.02342 -0.05844 0.11607 0.06762 13 4 C 1S -0.04845 -0.01111 -0.13901 -0.01443 -0.02926 14 1PX -0.10780 -0.19304 -0.04058 0.10505 0.32622 15 1PY 0.07303 -0.09572 0.06369 -0.12430 -0.01881 16 1PZ -0.14269 0.09902 -0.12578 -0.03419 -0.02828 17 5 H 1S -0.14254 -0.04118 0.14486 0.06628 0.15436 18 6 H 1S -0.01552 0.16393 0.09030 -0.05053 -0.18677 19 7 H 1S -0.14255 -0.04115 -0.14483 0.06621 0.15392 20 8 H 1S -0.01556 0.16395 -0.09022 -0.05057 -0.18728 21 9 C 1S -0.00651 0.06064 0.21983 0.00946 0.00168 22 1PX -0.06193 0.23670 0.14309 0.13376 -0.07826 23 1PY -0.15193 0.06132 0.15226 0.17713 -0.03440 24 1PZ 0.03495 -0.16126 -0.04783 0.02307 0.17264 25 10 H 1S -0.09759 0.19913 0.24818 0.13389 -0.09435 26 11 C 1S -0.00658 0.06069 -0.21982 0.00942 0.00146 27 1PX -0.06196 0.23673 -0.14300 0.13373 -0.07842 28 1PY 0.15199 -0.06139 0.15230 -0.17709 0.03455 29 1PZ 0.03493 -0.16125 0.04767 0.02312 0.17285 30 12 H 1S -0.09767 0.19918 -0.24811 0.13385 -0.09465 31 13 H 1S -0.15755 0.12095 0.14621 0.14056 -0.01929 32 14 H 1S -0.15759 0.12096 -0.14620 0.14050 -0.01994 33 15 C 1S -0.04274 0.03128 0.02122 -0.02620 0.00246 34 1PX 0.03813 -0.03777 0.21936 -0.16253 -0.19482 35 1PY 0.14338 -0.14472 -0.01249 0.16556 -0.06363 36 1PZ 0.30540 0.09064 0.05367 0.06447 -0.03846 37 16 H 1S -0.24082 0.00655 -0.02148 -0.09705 0.04808 38 17 C 1S -0.04274 0.03133 -0.02115 -0.02617 0.00332 39 1PX 0.03809 -0.03768 -0.21930 -0.16255 -0.19428 40 1PY -0.14333 0.14475 -0.01235 -0.16557 0.06391 41 1PZ 0.30540 0.09062 -0.05370 0.06444 -0.03958 42 18 H 1S -0.24080 0.00658 0.02157 -0.09700 0.04931 43 19 O 1S -0.05761 -0.05703 0.03776 -0.20485 -0.04490 44 1PX 0.15482 0.22512 0.19362 0.06690 0.25141 45 1PY -0.10003 0.07886 0.06844 -0.36414 0.06013 46 1PZ 0.17894 0.10553 -0.22007 -0.06024 -0.01416 47 20 O 1S -0.05762 -0.05696 -0.03778 -0.20487 -0.04451 48 1PX 0.15475 0.22515 -0.19369 0.06697 0.25249 49 1PY 0.10005 -0.07891 0.06837 0.36416 -0.06078 50 1PZ 0.17901 0.10554 0.22005 -0.06021 -0.01436 51 21 C 1S -0.07734 0.07944 0.00001 -0.02798 0.10530 52 1PX 0.27675 0.07870 -0.00007 0.21666 0.03310 53 1PY -0.00006 0.00002 -0.23863 0.00001 0.00057 54 1PZ 0.11529 0.34935 -0.00002 -0.23835 0.40030 55 22 H 1S -0.22769 -0.06635 0.00003 -0.11558 -0.04351 56 23 H 1S 0.05590 0.28493 -0.00003 -0.16200 0.31855 16 17 18 19 20 O O O O O Eigenvalues -- -0.56243 -0.55611 -0.51828 -0.51800 -0.50281 1 1 C 1S -0.09753 -0.01260 -0.02553 0.03835 -0.03527 2 1PX 0.01920 0.08804 0.16087 0.15581 0.24478 3 1PY -0.03630 -0.01483 0.00933 -0.25961 0.09213 4 1PZ -0.15271 0.24574 0.03686 -0.12824 0.25096 5 2 C 1S 0.12245 -0.02479 0.02460 -0.00932 -0.00890 6 1PX 0.04609 0.09807 0.18737 -0.02376 -0.17947 7 1PY 0.12025 0.03194 0.25090 -0.13912 0.03592 8 1PZ 0.12074 -0.22006 0.04040 -0.00644 -0.18187 9 3 C 1S -0.12258 -0.02472 -0.02462 -0.00918 -0.00889 10 1PX -0.04535 0.09808 -0.18761 -0.02290 -0.17944 11 1PY 0.12025 -0.03202 0.25154 0.13804 -0.03600 12 1PZ -0.12069 -0.21997 -0.04042 -0.00627 -0.18185 13 4 C 1S 0.09740 -0.01267 0.02573 0.03824 -0.03527 14 1PX -0.01765 0.08804 -0.16012 0.15659 0.24482 15 1PY -0.03634 0.01492 0.01057 0.25955 -0.09206 16 1PZ 0.15286 0.24561 -0.03751 -0.12818 0.25097 17 5 H 1S -0.10399 0.13077 0.09248 -0.00754 0.24818 18 6 H 1S -0.11241 0.02058 -0.10281 -0.18224 -0.07278 19 7 H 1S 0.10481 0.13066 -0.09253 -0.00707 0.24818 20 8 H 1S 0.11161 0.02053 0.10190 -0.18277 -0.07276 21 9 C 1S -0.04326 -0.00278 -0.08494 -0.03813 -0.00973 22 1PX -0.02615 -0.13204 -0.06827 0.18543 -0.01401 23 1PY -0.02028 0.13599 -0.04036 0.38422 -0.11933 24 1PZ 0.04643 -0.04838 0.05831 -0.06156 -0.13034 25 10 H 1S -0.05649 0.00124 -0.11785 0.26342 -0.03317 26 11 C 1S 0.04325 -0.00278 0.08475 -0.03852 -0.00974 27 1PX 0.02579 -0.13203 0.06921 0.18509 -0.01401 28 1PY -0.02028 -0.13601 -0.04199 -0.38404 0.11930 29 1PZ -0.04577 -0.04833 -0.05859 -0.06116 -0.13036 30 12 H 1S 0.05614 0.00125 0.11904 0.26285 -0.03318 31 13 H 1S -0.14436 0.01239 -0.20421 -0.10520 0.01924 32 14 H 1S 0.14428 0.01234 0.20373 -0.10610 0.01920 33 15 C 1S 0.19915 0.00188 0.07476 0.06005 0.05658 34 1PX 0.14405 0.17616 0.07826 0.08939 0.10589 35 1PY -0.06754 0.07014 0.00874 0.10033 -0.01455 36 1PZ -0.26801 -0.12488 0.28823 0.08309 0.29132 37 16 H 1S 0.29224 0.05793 -0.16146 -0.05561 -0.17331 38 17 C 1S -0.19909 0.00201 -0.07448 0.06039 0.05664 39 1PX -0.14472 0.17626 -0.07792 0.08975 0.10597 40 1PY -0.06723 -0.07009 0.00841 -0.10034 0.01461 41 1PZ 0.26786 -0.12519 -0.28776 0.08438 0.29126 42 18 H 1S -0.29202 0.05824 0.16120 -0.05631 -0.17324 43 19 O 1S 0.07860 0.07511 0.08656 0.06763 -0.01420 44 1PX 0.26357 -0.13341 -0.22997 -0.01773 0.09753 45 1PY 0.13855 -0.04255 0.15464 0.13512 0.00909 46 1PZ -0.09412 0.26194 -0.26625 0.06009 0.02323 47 20 O 1S -0.07885 0.07504 -0.08630 0.06803 -0.01412 48 1PX -0.26252 -0.13311 0.22993 -0.01879 0.09755 49 1PY 0.13842 0.04257 0.15400 -0.13587 -0.00925 50 1PZ 0.09428 0.26197 0.26646 0.05886 0.02312 51 21 C 1S 0.00021 -0.08488 0.00000 -0.01080 0.02039 52 1PX 0.00021 0.42891 -0.00032 -0.11322 -0.20870 53 1PY -0.28716 0.00004 -0.09039 0.00021 0.00009 54 1PZ 0.00084 0.08828 0.00012 0.06683 -0.13801 55 22 H 1S -0.00022 -0.36314 0.00021 0.06477 0.20008 56 23 H 1S 0.00064 0.05822 -0.00001 0.01270 -0.13757 21 22 23 24 25 O O O O O Eigenvalues -- -0.49213 -0.48781 -0.47042 -0.46947 -0.43644 1 1 C 1S 0.00137 -0.04122 0.02300 -0.05070 0.01986 2 1PX 0.15901 -0.18926 -0.13035 -0.11006 -0.30181 3 1PY 0.26353 0.01233 -0.00095 0.34816 0.01181 4 1PZ -0.17390 0.16575 0.04811 0.08965 -0.30089 5 2 C 1S -0.00519 -0.08882 -0.00089 -0.01415 0.04465 6 1PX -0.18726 -0.16403 -0.09219 0.17456 -0.04680 7 1PY 0.02921 0.40744 -0.10818 -0.07164 -0.07990 8 1PZ 0.26806 -0.04260 -0.10618 0.02721 0.26568 9 3 C 1S -0.00508 0.08882 0.00098 -0.01413 -0.04467 10 1PX -0.18699 0.16433 0.09102 0.17510 0.04685 11 1PY -0.02869 0.40745 -0.10864 0.07091 -0.07987 12 1PZ 0.26815 0.04216 0.10585 0.02799 -0.26568 13 4 C 1S 0.00141 0.04120 -0.02264 -0.05086 -0.01987 14 1PX 0.15935 0.18899 0.13109 -0.10930 0.30174 15 1PY -0.26354 0.01253 0.00167 -0.34814 0.01168 16 1PZ -0.17407 -0.16550 -0.04866 0.08931 0.30090 17 5 H 1S 0.09436 -0.05969 -0.04584 0.03935 -0.30659 18 6 H 1S -0.08218 0.15557 0.11160 0.17077 0.10647 19 7 H 1S 0.09450 0.05959 0.04555 0.03950 0.30660 20 8 H 1S -0.08245 -0.15540 -0.11280 0.17008 -0.10632 21 9 C 1S -0.05294 -0.03234 0.02052 0.02974 0.01478 22 1PX 0.25002 0.25129 -0.01759 -0.08380 0.09602 23 1PY -0.21709 0.01539 0.00417 0.15738 0.00613 24 1PZ -0.01638 -0.15367 -0.02748 0.08303 -0.00967 25 10 H 1S 0.01002 0.17602 0.01125 0.02265 0.07510 26 11 C 1S -0.05291 0.03241 -0.02069 0.02961 -0.01477 27 1PX 0.24967 -0.25166 0.01805 -0.08360 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0.000000 0.000000 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.486823 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.486803 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.770492 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.867815 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.888618 Mulliken charges: 1 1 C -0.256649 2 C -0.122145 3 C -0.122158 4 C -0.256646 5 H 0.133868 6 H 0.140876 7 H 0.133872 8 H 0.140863 9 C -0.172504 10 H 0.146546 11 C -0.172507 12 H 0.146547 13 H 0.139904 14 H 0.139899 15 C 0.102651 16 H 0.137762 17 C 0.102623 18 H 0.137752 19 O -0.486823 20 O -0.486803 21 C 0.229508 22 H 0.132185 23 H 0.111382 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018094 2 C 0.017754 3 C 0.017746 4 C 0.018089 9 C -0.025958 11 C -0.025961 15 C 0.240414 17 C 0.240375 19 O -0.486823 20 O -0.486803 21 C 0.473074 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6028 Y= -0.0004 Z= 0.4172 Tot= 1.6562 N-N= 3.891821943877D+02 E-N=-7.019170153218D+02 KE=-3.769919873166D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.162300 -1.094326 2 O -1.105330 -1.059338 3 O -1.046908 -0.881986 4 O -0.970652 -0.983714 5 O -0.959425 -0.976152 6 O -0.949870 -0.960456 7 O -0.859094 -0.813316 8 O -0.807109 -0.777686 9 O -0.773767 -0.781758 10 O -0.761340 -0.785853 11 O -0.665035 -0.657067 12 O -0.649714 -0.635274 13 O -0.636116 -0.623935 14 O -0.615202 -0.556219 15 O -0.565843 -0.554761 16 O -0.562432 -0.550361 17 O -0.556108 -0.522025 18 O -0.518278 -0.488748 19 O -0.517998 -0.521252 20 O -0.502808 -0.525087 21 O -0.492134 -0.458967 22 O -0.487815 -0.515544 23 O -0.470420 -0.350197 24 O -0.469473 -0.462490 25 O -0.436440 -0.439606 26 O -0.414160 -0.436391 27 O -0.413802 -0.433918 28 O -0.381322 -0.379827 29 O -0.380629 -0.322364 30 O -0.356233 -0.300979 31 V 0.028511 -0.286043 32 V 0.059977 -0.202108 33 V 0.080334 -0.165538 34 V 0.111061 -0.172408 35 V 0.121908 -0.226973 36 V 0.125423 -0.213531 37 V 0.134079 -0.204785 38 V 0.139394 -0.229701 39 V 0.144748 -0.210420 40 V 0.146744 -0.197019 41 V 0.154349 -0.242804 42 V 0.165579 -0.116636 43 V 0.174526 -0.234519 44 V 0.186155 -0.276609 45 V 0.192479 -0.271127 46 V 0.196047 -0.250018 47 V 0.202051 -0.273086 48 V 0.202883 -0.250377 49 V 0.205071 -0.251850 50 V 0.209073 -0.272246 51 V 0.221504 -0.255638 52 V 0.222231 -0.252637 53 V 0.223378 -0.246554 54 V 0.224582 -0.216255 55 V 0.233822 -0.269815 56 V 0.234262 -0.279198 Total kinetic energy from orbitals=-3.769919873166D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C9H12O2|XLT15|06-Feb-2018 |0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint||Title Card Required||0,1|C,2.0458647845,0.1856919262, 1.6825407402|C,3.0739057022,1.1914468677,1.1025681862|C,0.6624861583,1 .8729819502,0.3916749304|C,0.6162973055,0.5896824829,1.2610235775|H,2. 282328542,-0.8311467913,1.3246486022|H,2.1409181629,0.161372464,2.7829 640298|H,0.1358591981,-0.2244730823,0.6915332362|H,-0.0195901527,0.771 7098387,2.1459192105|C,2.8514924736,1.2527180649,-0.397559724|H,3.6656 230543,1.0066766689,-1.0601838892|C,1.6090480241,1.6038042276,-0.76385 69805|H,1.2433169534,1.6912310317,-1.7743012608|H,-0.3554282498,2.1585 578625,0.0628766725|H,4.1053144458,0.897866494,1.3779050635|C,1.312155 3176,3.023362666,1.2091679937|H,1.2548757026,3.9907379939,0.6745084818 |C,2.7541476229,2.6158163319,1.6344142254|H,3.5338897401,3.3466168693, 1.346497751|O,2.7505692542,2.6602653385,3.0774788544|O,0.6070472236,3. 2663880562,2.4454804457|C,1.3982014736,2.7932221654,3.5497562416|H,1.3 949051509,3.5810228273,4.3167000438|H,1.0248003624,1.8125576658,3.8764 224482||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1136715|RMSD=9.395e-0 09|RMSF=2.531e-005|Dipole=0.0093492,-0.453845,-0.4674551|PG=C01 [X(C9H 12O2)]||@ ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 11:47:32 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exoproduct_pm62.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0458647845,0.1856919262,1.6825407402 C,0,3.0739057022,1.1914468677,1.1025681862 C,0,0.6624861583,1.8729819502,0.3916749304 C,0,0.6162973055,0.5896824829,1.2610235775 H,0,2.282328542,-0.8311467913,1.3246486022 H,0,2.1409181629,0.161372464,2.7829640298 H,0,0.1358591981,-0.2244730823,0.6915332362 H,0,-0.0195901527,0.7717098387,2.1459192105 C,0,2.8514924736,1.2527180649,-0.397559724 H,0,3.6656230543,1.0066766689,-1.0601838892 C,0,1.6090480241,1.6038042276,-0.7638569805 H,0,1.2433169534,1.6912310317,-1.7743012608 H,0,-0.3554282498,2.1585578625,0.0628766725 H,0,4.1053144458,0.897866494,1.3779050635 C,0,1.3121553176,3.023362666,1.2091679937 H,0,1.2548757026,3.9907379939,0.6745084818 C,0,2.7541476229,2.6158163319,1.6344142254 H,0,3.5338897401,3.3466168693,1.346497751 O,0,2.7505692542,2.6602653385,3.0774788544 O,0,0.6070472236,3.2663880562,2.4454804457 C,0,1.3982014736,2.7932221654,3.5497562416 H,0,1.3949051509,3.5810228273,4.3167000438 H,0,1.0248003624,1.8125576658,3.8764224482 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5507 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5442 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1036 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1048 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5178 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1072 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.5537 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5507 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5178 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.1072 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.5536 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1036 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1048 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0782 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3421 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0781 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.1068 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5576 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4439 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.1068 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4438 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4386 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4385 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0995 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.099 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.9963 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.5265 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.2542 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.5414 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.9344 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.5166 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 107.3788 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 110.646 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 109.2763 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 113.1423 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 105.7337 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 110.4684 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 107.3744 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 110.6436 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 109.2827 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 113.1427 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 105.7315 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 110.4709 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.996 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.5405 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.9356 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.5222 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.2582 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.5169 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 119.1818 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 114.5818 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 126.2298 calculate D2E/DX2 analytically ! ! A28 A(3,11,9) 114.5796 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 119.1818 calculate D2E/DX2 analytically ! ! A30 A(9,11,12) 126.2321 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 111.7994 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 109.6962 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 111.7755 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 114.1094 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 103.9603 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 105.2106 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 109.6904 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 111.7955 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 111.7702 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 114.1058 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 105.22 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 103.9711 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 109.4694 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 109.4733 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.1818 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 107.3397 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.5421 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 107.3466 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.5618 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 115.5314 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -54.7058 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -178.6238 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 59.5286 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 66.9781 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -56.9399 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -178.7875 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -176.7016 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 59.3804 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -62.4672 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0059 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 121.0651 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -121.0039 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -121.083 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.012 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 117.9189 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.9866 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -117.9424 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.0115 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -121.6171 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 57.5046 calculate D2E/DX2 analytically ! ! D21 D(14,2,9,10) 0.7647 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,11) 179.8865 calculate D2E/DX2 analytically ! ! D23 D(17,2,9,10) 121.7961 calculate D2E/DX2 analytically ! ! D24 D(17,2,9,11) -59.0822 calculate D2E/DX2 analytically ! ! D25 D(1,2,17,15) -59.3443 calculate D2E/DX2 analytically ! ! D26 D(1,2,17,18) 173.0454 calculate D2E/DX2 analytically ! ! D27 D(1,2,17,19) 56.9614 calculate D2E/DX2 analytically ! ! D28 D(9,2,17,15) 55.9502 calculate D2E/DX2 analytically ! ! D29 D(9,2,17,18) -71.66 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,19) 172.256 calculate D2E/DX2 analytically ! ! D31 D(14,2,17,15) 178.701 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,18) 51.0908 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,19) -64.9932 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 54.716 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -66.9638 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) 176.7156 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) 178.63 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 56.9502 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -59.3703 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -59.5167 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) 178.8035 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 62.4829 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -57.5142 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 121.616 calculate D2E/DX2 analytically ! ! D45 D(13,3,11,9) -179.8901 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,12) -0.7599 calculate D2E/DX2 analytically ! ! D47 D(15,3,11,9) 59.0768 calculate D2E/DX2 analytically ! ! D48 D(15,3,11,12) -121.793 calculate D2E/DX2 analytically ! ! D49 D(4,3,15,16) -173.0465 calculate D2E/DX2 analytically ! ! D50 D(4,3,15,17) 59.331 calculate D2E/DX2 analytically ! ! D51 D(4,3,15,20) -56.9701 calculate D2E/DX2 analytically ! ! D52 D(11,3,15,16) 71.6622 calculate D2E/DX2 analytically ! ! D53 D(11,3,15,17) -55.9604 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,20) -172.2615 calculate D2E/DX2 analytically ! ! D55 D(13,3,15,16) -51.0891 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,17) -178.7117 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,20) 64.9872 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) 0.0049 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) -179.0536 calculate D2E/DX2 analytically ! ! D60 D(10,9,11,3) 179.0544 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,12) -0.0042 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0079 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 126.3178 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) -120.3633 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -126.315 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.005 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) 113.3139 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,2) 120.383 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) -113.307 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) 0.0119 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,21) 107.7347 calculate D2E/DX2 analytically ! ! D72 D(16,15,20,21) -131.5101 calculate D2E/DX2 analytically ! ! D73 D(17,15,20,21) -11.2595 calculate D2E/DX2 analytically ! ! D74 D(2,17,19,21) -107.7515 calculate D2E/DX2 analytically ! ! D75 D(15,17,19,21) 11.2385 calculate D2E/DX2 analytically ! ! D76 D(18,17,19,21) 131.4942 calculate D2E/DX2 analytically ! ! D77 D(17,19,21,20) -18.4854 calculate D2E/DX2 analytically ! ! D78 D(17,19,21,22) -133.5397 calculate D2E/DX2 analytically ! ! D79 D(17,19,21,23) 100.3069 calculate D2E/DX2 analytically ! ! D80 D(15,20,21,19) 18.4942 calculate D2E/DX2 analytically ! ! D81 D(15,20,21,22) 133.5439 calculate D2E/DX2 analytically ! ! D82 D(15,20,21,23) -100.2854 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 2.045865 0.185692 1.682541 2 6 0 3.073906 1.191447 1.102568 3 6 0 0.662486 1.872982 0.391675 4 6 0 0.616297 0.589682 1.261024 5 1 0 2.282329 -0.831147 1.324649 6 1 0 2.140918 0.161372 2.782964 7 1 0 0.135859 -0.224473 0.691533 8 1 0 -0.019590 0.771710 2.145919 9 6 0 2.851492 1.252718 -0.397560 10 1 0 3.665623 1.006677 -1.060184 11 6 0 1.609048 1.603804 -0.763857 12 1 0 1.243317 1.691231 -1.774301 13 1 0 -0.355428 2.158558 0.062877 14 1 0 4.105314 0.897866 1.377905 15 6 0 1.312155 3.023363 1.209168 16 1 0 1.254876 3.990738 0.674508 17 6 0 2.754148 2.615816 1.634414 18 1 0 3.533890 3.346617 1.346498 19 8 0 2.750569 2.660265 3.077479 20 8 0 0.607047 3.266388 2.445480 21 6 0 1.398201 2.793222 3.549756 22 1 0 1.394905 3.581023 4.316700 23 1 0 1.024800 1.812558 3.876422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550735 0.000000 3 C 2.535157 2.604766 0.000000 4 C 1.544198 2.535166 1.550728 0.000000 5 H 1.103614 2.183300 3.287346 2.190540 0.000000 6 H 1.104789 2.180653 3.291448 2.196411 1.769682 7 H 2.190537 3.287232 2.183247 1.103626 2.318667 8 H 2.196415 3.291577 2.180688 1.104775 2.922749 9 C 2.472731 1.517763 2.408188 2.861226 2.762687 10 H 3.289403 2.249837 3.446333 3.854903 3.313386 11 C 2.861243 2.408192 1.517791 2.472678 3.277827 12 H 3.854930 3.446334 2.249856 3.289340 4.128611 13 H 3.504528 3.711683 1.107164 2.200267 4.181885 14 H 2.200302 1.107160 3.711680 3.504551 2.513086 15 C 2.968971 2.543825 1.553622 2.531740 3.976407 16 H 4.014993 3.365730 2.217163 3.509838 4.972818 17 C 2.531696 1.553684 2.543865 2.969014 3.492867 18 H 3.509785 2.217170 3.365746 4.015014 4.361260 19 O 2.926769 2.482387 3.491912 3.484529 3.934669 20 O 3.484675 3.492017 2.482493 2.927076 4.566467 21 C 3.271876 3.370816 3.370697 3.271889 4.343827 22 H 4.346357 4.342782 4.342771 4.346436 5.404362 23 H 2.915884 3.504123 3.504053 2.915923 3.883568 6 7 8 9 10 6 H 0.000000 7 H 2.922879 0.000000 8 H 2.333695 1.769685 0.000000 9 C 3.436813 3.277633 3.865717 0.000000 10 H 4.220077 4.128374 4.890307 1.078154 0.000000 11 C 3.865674 2.762434 3.436807 1.342052 2.161914 12 H 4.890278 3.313114 4.220022 2.161930 2.616514 13 H 4.197543 2.513048 2.524916 3.364058 4.330929 14 H 2.524969 4.181785 4.197690 2.202332 2.479808 15 C 3.369669 3.492858 2.778667 2.843645 3.841327 16 H 4.460347 4.361249 3.761842 3.345933 4.210164 17 C 2.778401 3.976393 3.369865 2.448761 3.268176 18 H 3.761594 4.972753 4.460543 2.809237 3.359284 19 O 2.588992 4.566307 3.479688 3.750636 4.548839 20 O 3.479623 3.935030 2.589562 4.144307 5.172124 21 C 2.840111 4.343896 2.840318 4.479566 5.439163 22 H 3.821373 5.404519 3.821691 5.455905 6.379208 23 H 2.273276 3.883713 2.273490 4.681575 5.656277 11 12 13 14 15 11 C 0.000000 12 H 1.078147 0.000000 13 H 2.202364 2.479839 0.000000 14 H 3.364051 4.330919 4.818389 0.000000 15 C 2.448697 3.268088 2.200615 3.513964 0.000000 16 H 2.809232 3.359246 2.514768 4.264460 1.106778 17 C 2.843787 3.841459 3.514012 2.200636 1.557649 18 H 3.346044 4.210275 4.264500 2.514735 2.249324 19 O 4.144278 5.172099 4.357380 2.798202 2.385678 20 O 3.750738 4.548903 2.798294 4.357463 1.443852 21 C 4.479557 5.439114 3.954282 3.954462 2.353449 22 H 5.455943 6.379231 4.814778 4.814786 3.158257 23 H 4.681572 5.656249 4.070366 4.070481 2.943275 16 17 18 19 20 16 H 0.000000 17 C 2.249365 0.000000 18 H 2.461781 1.106781 0.000000 19 O 3.127543 1.443753 2.020140 0.000000 20 O 2.020076 2.385605 3.127396 2.315490 0.000000 21 C 3.117954 2.353423 3.117973 1.438618 1.438484 22 H 3.667838 3.158136 3.667738 2.054577 2.054551 23 H 3.879389 2.943207 3.879354 2.082114 2.082243 21 22 23 21 C 0.000000 22 H 1.099474 0.000000 23 H 1.099019 1.859648 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 0.693133 0.772248 1.424273 2 6 0 0.793030 1.302379 -0.029605 3 6 0 0.792975 -1.302386 -0.029324 4 6 0 0.693189 -0.771951 1.424443 5 1 0 1.539577 1.159584 2.017119 6 1 0 -0.225778 1.167006 1.893662 7 1 0 1.539800 -1.159083 2.017206 8 1 0 -0.225581 -1.166689 1.894092 9 6 0 2.021344 0.670935 -0.658991 10 1 0 2.801788 1.308110 -1.042830 11 6 0 2.021366 -0.671117 -0.658804 12 1 0 2.801774 -1.308404 -1.042508 13 1 0 0.818592 -2.409201 -0.040092 14 1 0 0.818683 2.409187 -0.040648 15 6 0 -0.417421 -0.778889 -0.850684 16 1 0 -0.455524 -1.231057 -1.860164 17 6 0 -0.417511 0.778760 -0.850790 18 1 0 -0.455579 1.230724 -1.860365 19 8 0 -1.675180 1.157750 -0.251573 20 8 0 -1.675312 -1.157740 -0.251609 21 6 0 -2.294382 -0.000053 0.336394 22 1 0 -3.349496 0.000072 0.027237 23 1 0 -2.118662 0.000120 1.421274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948094 1.1849745 1.0822451 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.309831578711 1.459336420938 2.691485795239 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 1.498609724122 2.461140395324 -0.055944719895 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 1.498505553454 -2.461153081755 -0.055415077732 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 1.309937243600 -1.458775365224 2.691806737440 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 2.909378519998 2.191296484836 3.811802020570 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 -0.426659065545 2.205322250551 3.578501665600 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 H7 Shell 7 S 6 bf 19 - 19 2.909799593325 -2.190349947768 3.811966505969 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 H8 Shell 8 S 6 bf 20 - 20 -0.426286264982 -2.204722750961 3.579315530031 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 21 - 24 3.819787436668 1.267883120946 -1.245312590567 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 25 - 25 5.294611302711 2.471968726033 -1.970663866156 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 C11 Shell 11 SP 6 bf 26 - 29 3.819828778244 -1.268227458647 -1.244958426413 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 H12 Shell 12 S 6 bf 30 - 30 5.294585505554 -2.472525985807 -1.970054650848 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 H13 Shell 13 S 6 bf 31 - 31 1.546914266299 -4.552730342889 -0.075762560096 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 H14 Shell 14 S 6 bf 32 - 32 1.547086506552 4.552704272433 -0.076813901529 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 C15 Shell 15 SP 6 bf 33 - 36 -0.788812285077 -1.471887137062 -1.607560252277 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 H16 Shell 16 S 6 bf 37 - 37 -0.860816019627 -2.326361158732 -3.515200074672 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 C17 Shell 17 SP 6 bf 38 - 41 -0.788982226823 1.471642734918 -1.607760314686 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 H18 Shell 18 S 6 bf 42 - 42 -0.860919781655 2.325731056045 -3.515581263858 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 -3.165630519424 2.187829748785 -0.475403259895 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 -3.165880028204 -2.187812000275 -0.475471338103 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 -4.335753899381 -0.000099217862 0.635692022799 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 -6.329630437591 0.000135901446 0.051470323337 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 -4.003691165122 0.000227037277 2.685818012200 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 389.1821943877 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\xlt15\Desktop\EX 2\exo\xlt15exoproduct_pm62.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) = -0.113671531166 A.U. after 2 cycles NFock= 1 Conv=0.11D-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=2.47D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.79D-02 Max=1.39D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=5.05D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.55D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.22D-04 Max=9.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.19D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.28D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=4.04D-07 Max=2.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=4.46D-08 Max=2.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.05D-09 Max=4.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.80 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 -- -1.16230 -1.10533 -1.04691 -0.97065 -0.95942 Alpha occ. eigenvalues -- -0.94987 -0.85909 -0.80711 -0.77377 -0.76134 Alpha occ. eigenvalues -- -0.66504 -0.64971 -0.63612 -0.61520 -0.56584 Alpha occ. eigenvalues -- -0.56243 -0.55611 -0.51828 -0.51800 -0.50281 Alpha occ. eigenvalues -- -0.49213 -0.48781 -0.47042 -0.46947 -0.43644 Alpha occ. eigenvalues -- -0.41416 -0.41380 -0.38132 -0.38063 -0.35623 Alpha virt. eigenvalues -- 0.02851 0.05998 0.08033 0.11106 0.12191 Alpha virt. eigenvalues -- 0.12542 0.13408 0.13939 0.14475 0.14674 Alpha virt. eigenvalues -- 0.15435 0.16558 0.17453 0.18616 0.19248 Alpha virt. eigenvalues -- 0.19605 0.20205 0.20288 0.20507 0.20907 Alpha virt. eigenvalues -- 0.22150 0.22223 0.22338 0.22458 0.23382 Alpha virt. eigenvalues -- 0.23426 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16230 -1.10533 -1.04691 -0.97065 -0.95942 1 1 C 1S 0.17718 -0.22225 0.04497 0.36583 0.20630 2 1PX -0.01159 -0.02572 -0.00826 0.00635 0.00775 3 1PY -0.03036 0.03669 0.02679 -0.07158 0.12067 4 1PZ -0.06257 0.06956 -0.02130 0.04207 -0.07924 5 2 C 1S 0.22562 -0.27849 0.10793 0.00100 0.43374 6 1PX -0.03597 -0.04877 -0.04219 0.05363 0.00445 7 1PY -0.07637 0.08344 0.00674 -0.00034 0.02851 8 1PZ -0.00664 0.00097 -0.00813 0.16258 -0.00339 9 3 C 1S 0.22563 -0.27851 -0.10800 0.00089 -0.43373 10 1PX -0.03596 -0.04878 0.04214 0.05365 -0.00435 11 1PY 0.07637 -0.08344 0.00672 0.00037 0.02854 12 1PZ -0.00666 0.00099 0.00813 0.16261 0.00329 13 4 C 1S 0.17718 -0.22227 -0.04502 0.36580 -0.20652 14 1PX -0.01159 -0.02572 0.00824 0.00635 -0.00772 15 1PY 0.03034 -0.03667 0.02678 0.07161 0.12065 16 1PZ -0.06258 0.06957 0.02130 0.04207 0.07919 17 5 H 1S 0.05865 -0.08888 0.01678 0.16834 0.09721 18 6 H 1S 0.07568 -0.06728 0.02817 0.16503 0.09401 19 7 H 1S 0.05866 -0.08890 -0.01681 0.16833 -0.09730 20 8 H 1S 0.07567 -0.06728 -0.02817 0.16502 -0.09412 21 9 C 1S 0.15814 -0.30173 0.02458 -0.05158 0.18351 22 1PX -0.06565 0.07887 -0.01577 0.01938 -0.07484 23 1PY -0.03784 0.07253 0.01994 0.01545 0.13844 24 1PZ 0.02862 -0.04319 0.00572 0.04633 0.03706 25 10 H 1S 0.04012 -0.08890 0.01117 -0.02063 0.09246 26 11 C 1S 0.15814 -0.30174 -0.02471 -0.05161 -0.18316 27 1PX -0.06565 0.07888 0.01578 0.01940 0.07486 28 1PY 0.03784 -0.07254 0.01990 -0.01541 0.13854 29 1PZ 0.02860 -0.04317 -0.00574 0.04633 -0.03711 30 12 H 1S 0.04012 -0.08891 -0.01122 -0.02065 -0.09232 31 13 H 1S 0.06956 -0.08784 -0.05270 0.00069 -0.20926 32 14 H 1S 0.06956 -0.08783 0.05268 0.00074 0.20925 33 15 C 1S 0.33285 -0.05047 -0.18528 -0.33128 -0.17869 34 1PX -0.05400 -0.18250 0.11149 0.00981 -0.11423 35 1PY 0.06842 -0.00094 0.10301 -0.04497 0.10168 36 1PZ 0.08296 0.00651 -0.06882 0.06381 -0.02708 37 16 H 1S 0.10438 -0.02336 -0.07330 -0.16578 -0.08720 38 17 C 1S 0.33286 -0.05045 0.18539 -0.33117 0.17863 39 1PX -0.05401 -0.18247 -0.11158 0.00980 0.11428 40 1PY -0.06840 0.00094 0.10303 0.04503 0.10166 41 1PZ 0.08299 0.00653 0.06886 0.06381 0.02701 42 18 H 1S 0.10438 -0.02336 0.07333 -0.16572 0.08719 43 19 O 1S 0.36553 0.34044 0.60500 0.01277 -0.18637 44 1PX 0.08414 -0.02083 0.07594 -0.16598 0.08849 45 1PY -0.16390 -0.13465 -0.08050 -0.05611 0.04194 46 1PZ -0.00319 0.01648 -0.00596 0.13350 -0.03572 47 20 O 1S 0.36559 0.34063 -0.60489 0.01271 0.18636 48 1PX 0.08412 -0.02083 -0.07585 -0.16605 -0.08855 49 1PY 0.16391 0.13469 -0.08048 0.05614 0.04195 50 1PZ -0.00315 0.01653 0.00587 0.13352 0.03574 51 21 C 1S 0.26407 0.27554 -0.00004 0.31871 0.00003 52 1PX 0.13114 0.07960 0.00000 -0.02991 -0.00001 53 1PY -0.00003 -0.00006 0.25368 0.00000 -0.12556 54 1PZ -0.08697 -0.08812 0.00002 0.03543 -0.00002 55 22 H 1S 0.07399 0.09713 -0.00001 0.14767 0.00001 56 23 H 1S 0.09622 0.08293 0.00001 0.16535 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.94987 -0.85909 -0.80711 -0.77377 -0.76134 1 1 C 1S -0.25348 -0.09782 -0.24776 -0.15294 0.28985 2 1PX 0.03820 -0.03840 -0.02396 0.01039 -0.03727 3 1PY 0.04235 0.02418 -0.13482 0.13144 0.15408 4 1PZ -0.02659 -0.04442 -0.00706 -0.17881 0.04863 5 2 C 1S -0.02411 0.07924 -0.05796 0.34798 -0.07230 6 1PX 0.14705 -0.08028 -0.13232 0.00760 -0.18179 7 1PY -0.02463 -0.01645 -0.00838 0.12768 -0.00442 8 1PZ -0.09245 -0.06794 -0.16769 -0.00989 0.19174 9 3 C 1S -0.02385 0.07920 0.05807 0.34800 0.07219 10 1PX 0.14706 -0.08032 0.13231 0.00760 0.18175 11 1PY 0.02458 0.01645 -0.00837 -0.12769 -0.00442 12 1PZ -0.09245 -0.06799 0.16768 -0.00997 -0.19174 13 4 C 1S -0.25334 -0.09790 0.24768 -0.15310 -0.28981 14 1PX 0.03822 -0.03841 0.02398 0.01039 0.03725 15 1PY -0.04243 -0.02415 -0.13487 -0.13139 0.15411 16 1PZ -0.02663 -0.04441 0.00702 -0.17881 -0.04862 17 5 H 1S -0.09968 -0.07017 -0.15128 -0.09536 0.16068 18 6 H 1S -0.12608 -0.02611 -0.13000 -0.09069 0.19229 19 7 H 1S -0.09961 -0.07022 0.15123 -0.09544 -0.16064 20 8 H 1S -0.12603 -0.02615 0.12995 -0.09080 -0.19227 21 9 C 1S 0.43788 -0.16355 -0.06965 -0.11524 -0.31711 22 1PX 0.04544 -0.09084 -0.00622 -0.15244 -0.00226 23 1PY -0.14785 0.06990 -0.05102 0.16632 -0.22809 24 1PZ -0.03052 0.00197 -0.03044 0.08160 0.01671 25 10 H 1S 0.18197 -0.09070 -0.04603 -0.07544 -0.23265 26 11 C 1S 0.43799 -0.16360 0.06957 -0.11519 0.31714 27 1PX 0.04539 -0.09083 0.00615 -0.15245 0.00231 28 1PY 0.14776 -0.06987 -0.05108 -0.16633 -0.22803 29 1PZ -0.03054 0.00197 0.03048 0.08162 -0.01670 30 12 H 1S 0.18203 -0.09072 0.04598 -0.07541 0.23268 31 13 H 1S -0.02104 0.02358 0.03263 0.23069 0.03815 32 14 H 1S -0.02116 0.02360 -0.03257 0.23068 -0.03823 33 15 C 1S -0.17380 0.18966 -0.32452 -0.15591 -0.07224 34 1PX 0.02798 0.16209 0.03767 0.10699 0.06246 35 1PY -0.00619 0.13129 0.16947 -0.18621 0.03764 36 1PZ -0.01791 -0.05455 0.05093 0.14195 -0.02809 37 16 H 1S -0.06680 0.08240 -0.20867 -0.10228 -0.02652 38 17 C 1S -0.17387 0.18958 0.32457 -0.15598 0.07230 39 1PX 0.02785 0.16211 -0.03757 0.10694 -0.06244 40 1PY 0.00615 -0.13134 0.16946 0.18620 0.03760 41 1PZ -0.01792 -0.05456 -0.05096 0.14194 0.02807 42 18 H 1S -0.06683 0.08238 0.20869 -0.10233 0.02654 43 19 O 1S 0.04579 -0.34412 -0.09121 0.15498 -0.04723 44 1PX -0.14884 -0.10614 0.25719 -0.03423 0.13227 45 1PY -0.06841 -0.14232 0.05824 0.09970 0.02594 46 1PZ 0.07938 0.09834 -0.18220 0.07689 -0.06177 47 20 O 1S 0.04554 -0.34418 0.09109 0.15495 0.04714 48 1PX -0.14882 -0.10607 -0.25725 -0.03428 -0.13226 49 1PY 0.06840 0.14232 0.05827 -0.09967 0.02596 50 1PZ 0.07938 0.09829 0.18218 0.07690 0.06176 51 21 C 1S 0.27578 0.44106 0.00002 -0.02444 0.00000 52 1PX -0.03409 -0.10669 -0.00003 -0.00046 -0.00001 53 1PY 0.00006 0.00008 -0.23123 -0.00003 -0.10936 54 1PZ -0.01581 0.10142 -0.00002 0.01013 -0.00001 55 22 H 1S 0.13863 0.23828 0.00002 -0.01205 0.00000 56 23 H 1S 0.10074 0.24143 -0.00003 -0.01315 -0.00001 11 12 13 14 15 O O O O O Eigenvalues -- -0.66504 -0.64971 -0.63612 -0.61520 -0.56584 1 1 C 1S -0.04843 -0.01116 0.13905 -0.01436 -0.02882 2 1PX -0.10780 -0.19306 0.04048 0.10507 0.32611 3 1PY -0.07307 0.09570 0.06370 0.12433 0.01899 4 1PZ -0.14266 0.09896 0.12590 -0.03415 -0.02759 5 2 C 1S -0.03273 -0.01011 -0.21942 0.06406 -0.02106 6 1PX -0.08973 -0.14007 0.15397 0.09996 0.16763 7 1PY -0.21635 0.19509 -0.07049 0.16504 -0.01631 8 1PZ 0.03843 -0.02351 0.05837 0.11604 0.06714 9 3 C 1S -0.03266 -0.01015 0.21937 0.06412 -0.02049 10 1PX -0.08978 -0.14003 -0.15408 0.09991 0.16782 11 1PY 0.21635 -0.19510 -0.07056 -0.16506 0.01579 12 1PZ 0.03839 -0.02342 -0.05844 0.11607 0.06762 13 4 C 1S -0.04845 -0.01111 -0.13901 -0.01443 -0.02926 14 1PX -0.10780 -0.19304 -0.04058 0.10505 0.32622 15 1PY 0.07303 -0.09572 0.06369 -0.12430 -0.01881 16 1PZ -0.14269 0.09902 -0.12578 -0.03419 -0.02828 17 5 H 1S -0.14254 -0.04118 0.14486 0.06628 0.15436 18 6 H 1S -0.01552 0.16393 0.09030 -0.05053 -0.18677 19 7 H 1S -0.14255 -0.04115 -0.14483 0.06621 0.15392 20 8 H 1S -0.01556 0.16395 -0.09022 -0.05057 -0.18728 21 9 C 1S -0.00651 0.06064 0.21983 0.00946 0.00168 22 1PX -0.06193 0.23670 0.14309 0.13376 -0.07826 23 1PY -0.15193 0.06132 0.15226 0.17713 -0.03440 24 1PZ 0.03495 -0.16126 -0.04783 0.02307 0.17264 25 10 H 1S -0.09759 0.19913 0.24818 0.13389 -0.09435 26 11 C 1S -0.00658 0.06069 -0.21982 0.00942 0.00146 27 1PX -0.06196 0.23673 -0.14300 0.13373 -0.07842 28 1PY 0.15199 -0.06139 0.15230 -0.17709 0.03455 29 1PZ 0.03493 -0.16125 0.04767 0.02312 0.17285 30 12 H 1S -0.09767 0.19918 -0.24811 0.13385 -0.09465 31 13 H 1S -0.15755 0.12095 0.14621 0.14056 -0.01929 32 14 H 1S -0.15759 0.12096 -0.14620 0.14050 -0.01994 33 15 C 1S -0.04274 0.03128 0.02122 -0.02620 0.00246 34 1PX 0.03813 -0.03777 0.21936 -0.16253 -0.19482 35 1PY 0.14338 -0.14472 -0.01249 0.16556 -0.06363 36 1PZ 0.30540 0.09064 0.05367 0.06447 -0.03846 37 16 H 1S -0.24082 0.00655 -0.02148 -0.09705 0.04808 38 17 C 1S -0.04274 0.03133 -0.02115 -0.02617 0.00332 39 1PX 0.03809 -0.03768 -0.21930 -0.16255 -0.19428 40 1PY -0.14333 0.14475 -0.01235 -0.16557 0.06391 41 1PZ 0.30540 0.09062 -0.05370 0.06444 -0.03958 42 18 H 1S -0.24080 0.00658 0.02157 -0.09700 0.04931 43 19 O 1S -0.05761 -0.05703 0.03776 -0.20485 -0.04490 44 1PX 0.15482 0.22512 0.19362 0.06690 0.25141 45 1PY -0.10003 0.07886 0.06844 -0.36414 0.06013 46 1PZ 0.17894 0.10553 -0.22007 -0.06024 -0.01416 47 20 O 1S -0.05762 -0.05696 -0.03778 -0.20487 -0.04451 48 1PX 0.15475 0.22515 -0.19369 0.06697 0.25249 49 1PY 0.10005 -0.07891 0.06837 0.36416 -0.06078 50 1PZ 0.17901 0.10554 0.22005 -0.06021 -0.01436 51 21 C 1S -0.07734 0.07944 0.00001 -0.02798 0.10530 52 1PX 0.27675 0.07870 -0.00007 0.21666 0.03310 53 1PY -0.00006 0.00002 -0.23863 0.00001 0.00057 54 1PZ 0.11529 0.34935 -0.00002 -0.23835 0.40030 55 22 H 1S -0.22769 -0.06635 0.00003 -0.11558 -0.04351 56 23 H 1S 0.05590 0.28493 -0.00003 -0.16200 0.31855 16 17 18 19 20 O O O O O Eigenvalues -- -0.56243 -0.55611 -0.51828 -0.51800 -0.50281 1 1 C 1S -0.09753 -0.01260 -0.02553 0.03835 -0.03527 2 1PX 0.01920 0.08804 0.16087 0.15581 0.24478 3 1PY -0.03630 -0.01483 0.00933 -0.25961 0.09213 4 1PZ -0.15271 0.24574 0.03686 -0.12824 0.25096 5 2 C 1S 0.12245 -0.02479 0.02460 -0.00932 -0.00890 6 1PX 0.04609 0.09807 0.18737 -0.02376 -0.17947 7 1PY 0.12025 0.03194 0.25090 -0.13912 0.03592 8 1PZ 0.12074 -0.22006 0.04040 -0.00644 -0.18187 9 3 C 1S -0.12258 -0.02472 -0.02462 -0.00918 -0.00889 10 1PX -0.04535 0.09808 -0.18761 -0.02290 -0.17944 11 1PY 0.12025 -0.03202 0.25154 0.13804 -0.03600 12 1PZ -0.12069 -0.21997 -0.04042 -0.00627 -0.18185 13 4 C 1S 0.09740 -0.01267 0.02573 0.03824 -0.03527 14 1PX -0.01765 0.08804 -0.16012 0.15659 0.24482 15 1PY -0.03634 0.01492 0.01057 0.25955 -0.09206 16 1PZ 0.15286 0.24561 -0.03751 -0.12818 0.25097 17 5 H 1S -0.10399 0.13077 0.09248 -0.00753 0.24818 18 6 H 1S -0.11241 0.02058 -0.10281 -0.18224 -0.07278 19 7 H 1S 0.10481 0.13066 -0.09253 -0.00707 0.24818 20 8 H 1S 0.11161 0.02053 0.10190 -0.18277 -0.07276 21 9 C 1S -0.04326 -0.00278 -0.08494 -0.03813 -0.00973 22 1PX -0.02615 -0.13204 -0.06827 0.18543 -0.01401 23 1PY -0.02028 0.13599 -0.04036 0.38422 -0.11933 24 1PZ 0.04643 -0.04838 0.05831 -0.06156 -0.13034 25 10 H 1S -0.05649 0.00124 -0.11785 0.26342 -0.03317 26 11 C 1S 0.04325 -0.00278 0.08475 -0.03852 -0.00974 27 1PX 0.02579 -0.13203 0.06921 0.18509 -0.01401 28 1PY -0.02028 -0.13601 -0.04199 -0.38404 0.11930 29 1PZ -0.04577 -0.04833 -0.05859 -0.06116 -0.13036 30 12 H 1S 0.05614 0.00125 0.11904 0.26285 -0.03318 31 13 H 1S -0.14436 0.01239 -0.20421 -0.10521 0.01924 32 14 H 1S 0.14428 0.01234 0.20373 -0.10610 0.01920 33 15 C 1S 0.19915 0.00188 0.07476 0.06005 0.05658 34 1PX 0.14405 0.17616 0.07826 0.08939 0.10589 35 1PY -0.06754 0.07014 0.00874 0.10033 -0.01455 36 1PZ -0.26801 -0.12488 0.28823 0.08310 0.29132 37 16 H 1S 0.29224 0.05793 -0.16146 -0.05561 -0.17331 38 17 C 1S -0.19909 0.00201 -0.07448 0.06039 0.05664 39 1PX -0.14472 0.17626 -0.07792 0.08975 0.10597 40 1PY -0.06723 -0.07009 0.00841 -0.10034 0.01461 41 1PZ 0.26786 -0.12519 -0.28776 0.08438 0.29126 42 18 H 1S -0.29202 0.05824 0.16120 -0.05631 -0.17324 43 19 O 1S 0.07860 0.07511 0.08656 0.06763 -0.01420 44 1PX 0.26357 -0.13341 -0.22997 -0.01773 0.09753 45 1PY 0.13855 -0.04255 0.15464 0.13512 0.00909 46 1PZ -0.09412 0.26194 -0.26625 0.06009 0.02323 47 20 O 1S -0.07885 0.07504 -0.08630 0.06803 -0.01412 48 1PX -0.26252 -0.13311 0.22993 -0.01879 0.09755 49 1PY 0.13842 0.04257 0.15400 -0.13587 -0.00925 50 1PZ 0.09428 0.26197 0.26646 0.05886 0.02312 51 21 C 1S 0.00021 -0.08488 0.00000 -0.01080 0.02039 52 1PX 0.00021 0.42891 -0.00032 -0.11322 -0.20870 53 1PY -0.28716 0.00004 -0.09039 0.00021 0.00009 54 1PZ 0.00084 0.08828 0.00012 0.06683 -0.13801 55 22 H 1S -0.00022 -0.36314 0.00021 0.06477 0.20008 56 23 H 1S 0.00064 0.05822 -0.00001 0.01270 -0.13757 21 22 23 24 25 O O O O O Eigenvalues -- -0.49213 -0.48781 -0.47042 -0.46947 -0.43644 1 1 C 1S 0.00137 -0.04122 0.02300 -0.05070 0.01986 2 1PX 0.15901 -0.18926 -0.13035 -0.11006 -0.30181 3 1PY 0.26353 0.01233 -0.00095 0.34816 0.01181 4 1PZ -0.17390 0.16575 0.04811 0.08965 -0.30089 5 2 C 1S -0.00519 -0.08882 -0.00089 -0.01415 0.04465 6 1PX -0.18726 -0.16403 -0.09219 0.17456 -0.04680 7 1PY 0.02922 0.40744 -0.10818 -0.07164 -0.07990 8 1PZ 0.26806 -0.04260 -0.10618 0.02721 0.26568 9 3 C 1S -0.00508 0.08882 0.00098 -0.01413 -0.04467 10 1PX -0.18699 0.16433 0.09102 0.17510 0.04685 11 1PY -0.02869 0.40745 -0.10864 0.07091 -0.07987 12 1PZ 0.26815 0.04216 0.10585 0.02799 -0.26568 13 4 C 1S 0.00141 0.04120 -0.02264 -0.05086 -0.01987 14 1PX 0.15935 0.18899 0.13109 -0.10930 0.30174 15 1PY -0.26354 0.01253 0.00167 -0.34814 0.01168 16 1PZ -0.17407 -0.16550 -0.04866 0.08931 0.30090 17 5 H 1S 0.09436 -0.05969 -0.04584 0.03935 -0.30659 18 6 H 1S -0.08218 0.15557 0.11160 0.17077 0.10647 19 7 H 1S 0.09450 0.05959 0.04555 0.03950 0.30660 20 8 H 1S -0.08245 -0.15540 -0.11280 0.17008 -0.10632 21 9 C 1S -0.05294 -0.03234 0.02052 0.02974 0.01478 22 1PX 0.25002 0.25129 -0.01759 -0.08380 0.09602 23 1PY -0.21709 0.01539 0.00417 0.15738 0.00613 24 1PZ -0.01638 -0.15367 -0.02748 0.08303 -0.00967 25 10 H 1S 0.01002 0.17602 0.01125 0.02265 0.07510 26 11 C 1S -0.05291 0.03241 -0.02069 0.02961 -0.01477 27 1PX 0.24967 -0.25166 0.01805 -0.08360 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0.000000 0.000000 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.486823 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.486803 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.770492 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.867815 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.888618 Mulliken charges: 1 1 C -0.256649 2 C -0.122145 3 C -0.122158 4 C -0.256646 5 H 0.133868 6 H 0.140876 7 H 0.133872 8 H 0.140863 9 C -0.172504 10 H 0.146546 11 C -0.172507 12 H 0.146547 13 H 0.139904 14 H 0.139899 15 C 0.102651 16 H 0.137762 17 C 0.102623 18 H 0.137752 19 O -0.486823 20 O -0.486803 21 C 0.229508 22 H 0.132185 23 H 0.111382 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018094 2 C 0.017754 3 C 0.017746 4 C 0.018089 9 C -0.025958 11 C -0.025961 15 C 0.240414 17 C 0.240375 19 O -0.486823 20 O -0.486803 21 C 0.473074 APT charges: 1 1 C -0.254570 2 C -0.125231 3 C -0.125271 4 C -0.254559 5 H 0.127452 6 H 0.132302 7 H 0.127454 8 H 0.132287 9 C -0.194430 10 H 0.168840 11 C -0.194437 12 H 0.168841 13 H 0.124193 14 H 0.124185 15 C 0.263475 16 H 0.093380 17 C 0.263390 18 H 0.093359 19 O -0.647333 20 O -0.647395 21 C 0.477906 22 H 0.104500 23 H 0.041633 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005184 2 C -0.001046 3 C -0.001078 4 C 0.005181 9 C -0.025590 11 C -0.025596 15 C 0.356855 17 C 0.356749 19 O -0.647333 20 O -0.647395 21 C 0.624039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6028 Y= -0.0004 Z= 0.4172 Tot= 1.6562 N-N= 3.891821943877D+02 E-N=-7.019170153271D+02 KE=-3.769919873262D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.162300 -1.094326 2 O -1.105330 -1.059338 3 O -1.046908 -0.881986 4 O -0.970652 -0.983714 5 O -0.959425 -0.976152 6 O -0.949870 -0.960456 7 O -0.859094 -0.813316 8 O -0.807109 -0.777686 9 O -0.773767 -0.781758 10 O -0.761340 -0.785853 11 O -0.665035 -0.657067 12 O -0.649714 -0.635274 13 O -0.636116 -0.623935 14 O -0.615202 -0.556219 15 O -0.565843 -0.554761 16 O -0.562432 -0.550361 17 O -0.556108 -0.522025 18 O -0.518278 -0.488748 19 O -0.517998 -0.521252 20 O -0.502808 -0.525087 21 O -0.492134 -0.458967 22 O -0.487815 -0.515544 23 O -0.470420 -0.350197 24 O -0.469473 -0.462490 25 O -0.436440 -0.439606 26 O -0.414160 -0.436391 27 O -0.413802 -0.433918 28 O -0.381322 -0.379827 29 O -0.380629 -0.322365 30 O -0.356233 -0.300979 31 V 0.028511 -0.286043 32 V 0.059977 -0.202108 33 V 0.080334 -0.165538 34 V 0.111061 -0.172408 35 V 0.121908 -0.226973 36 V 0.125423 -0.213531 37 V 0.134079 -0.204785 38 V 0.139394 -0.229701 39 V 0.144748 -0.210420 40 V 0.146744 -0.197019 41 V 0.154349 -0.242804 42 V 0.165579 -0.116636 43 V 0.174526 -0.234519 44 V 0.186155 -0.276609 45 V 0.192479 -0.271127 46 V 0.196047 -0.250018 47 V 0.202051 -0.273086 48 V 0.202883 -0.250377 49 V 0.205071 -0.251850 50 V 0.209073 -0.272246 51 V 0.221504 -0.255638 52 V 0.222231 -0.252637 53 V 0.223378 -0.246554 54 V 0.224582 -0.216255 55 V 0.233822 -0.269815 56 V 0.234262 -0.279198 Total kinetic energy from orbitals=-3.769919873262D+01 Exact polarizability: 71.187 -0.001 75.888 -6.267 -0.002 53.325 Approx polarizability: 51.220 0.000 61.840 -7.418 -0.002 38.401 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 --- -2.9025 -2.1369 -0.2629 -0.0025 0.1309 1.8835 Low frequencies --- 103.9621 156.0060 226.5110 Diagonal vibrational polarizability: 13.9742485 5.5501563 18.8563780 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 -- 103.9621 156.0060 226.5110 Red. masses -- 5.0764 2.3785 4.3518 Frc consts -- 0.0323 0.0341 0.1316 IR Inten -- 0.1652 15.2545 7.4636 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.14 -0.04 -0.05 0.00 0.00 0.21 0.00 0.12 2 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 3 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 -0.08 0.14 0.04 -0.05 0.00 0.00 0.21 0.00 0.12 5 1 0.14 0.10 -0.10 -0.05 0.00 0.01 0.31 0.00 -0.02 6 1 0.13 0.26 -0.03 -0.05 0.01 -0.01 0.29 -0.01 0.27 7 1 -0.14 0.10 0.10 -0.05 0.00 0.01 0.32 0.01 -0.03 8 1 -0.13 0.26 0.03 -0.05 -0.01 -0.01 0.30 0.00 0.28 9 6 0.02 -0.07 -0.06 0.00 0.00 0.04 -0.08 0.00 -0.05 10 1 0.04 -0.14 -0.12 0.01 0.00 0.07 -0.14 0.00 -0.17 11 6 -0.02 -0.07 0.06 0.00 0.00 0.04 -0.08 0.00 -0.05 12 1 -0.04 -0.14 0.12 0.01 0.00 0.07 -0.14 0.00 -0.17 13 1 -0.12 0.03 0.17 -0.02 0.00 0.00 -0.02 0.00 0.12 14 1 0.12 0.03 -0.17 -0.02 0.00 0.00 -0.02 0.00 0.12 15 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.08 16 1 0.19 0.09 -0.08 0.02 -0.01 -0.04 0.14 0.02 0.06 17 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.08 18 1 -0.19 0.09 0.08 0.02 0.01 -0.04 0.14 -0.02 0.06 19 8 0.06 -0.04 0.29 -0.03 -0.03 -0.10 -0.12 -0.02 -0.18 20 8 -0.06 -0.04 -0.29 -0.03 0.03 -0.10 -0.12 0.02 -0.18 21 6 0.00 -0.16 0.00 0.20 0.00 0.21 -0.05 0.00 -0.07 22 1 0.00 -0.05 0.00 0.07 0.00 0.64 -0.08 0.00 0.06 23 1 0.00 -0.42 0.00 0.65 0.00 0.13 0.10 0.00 -0.10 4 5 6 A A A Frequencies -- 230.9000 332.7279 349.4369 Red. masses -- 1.8277 4.4806 2.8148 Frc consts -- 0.0574 0.2923 0.2025 IR Inten -- 0.2272 0.6240 2.4485 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 0.02 0.02 -0.05 -0.01 0.12 0.00 -0.07 2 6 0.00 0.01 0.01 -0.08 -0.02 -0.02 -0.03 0.00 -0.09 3 6 0.00 0.01 -0.01 0.08 -0.02 0.02 -0.03 0.00 -0.09 4 6 -0.17 -0.01 -0.02 -0.02 -0.05 0.01 0.12 0.00 -0.07 5 1 0.40 -0.22 -0.16 0.10 -0.07 -0.11 0.20 0.00 -0.19 6 1 0.37 0.18 0.24 0.09 -0.01 0.08 0.18 0.00 0.05 7 1 -0.40 -0.22 0.16 -0.10 -0.07 0.11 0.20 0.00 -0.19 8 1 -0.36 0.18 -0.23 -0.09 -0.01 -0.08 0.18 0.00 0.05 9 6 -0.01 0.03 -0.02 -0.02 0.17 -0.01 0.10 0.00 0.16 10 1 -0.03 0.04 -0.05 -0.08 0.22 -0.02 0.25 0.00 0.45 11 6 0.01 0.03 0.02 0.02 0.17 0.01 0.10 0.00 0.16 12 1 0.03 0.04 0.05 0.08 0.22 0.02 0.25 0.00 0.45 13 1 0.03 0.01 -0.03 0.31 -0.01 0.00 -0.06 0.00 -0.14 14 1 -0.03 0.01 0.03 -0.31 -0.01 0.00 -0.06 0.00 -0.14 15 6 0.00 0.00 -0.01 -0.04 -0.20 0.06 -0.08 0.01 -0.02 16 1 -0.02 0.02 -0.01 -0.03 -0.33 0.12 -0.12 0.00 -0.02 17 6 0.00 0.00 0.01 0.04 -0.20 -0.06 -0.08 -0.01 -0.02 18 1 0.02 0.01 0.02 0.03 -0.33 -0.12 -0.12 0.00 -0.02 19 8 -0.04 -0.02 -0.05 0.20 0.03 0.09 -0.08 -0.01 0.01 20 8 0.04 -0.02 0.05 -0.20 0.03 -0.09 -0.08 0.01 0.01 21 6 0.00 -0.02 0.00 0.00 0.11 0.00 -0.08 0.00 0.02 22 1 0.00 -0.06 0.00 0.00 0.30 0.00 -0.09 0.00 0.04 23 1 0.00 0.03 0.00 0.00 0.02 0.00 -0.06 0.00 0.02 7 8 9 A A A Frequencies -- 371.7408 457.2012 534.4647 Red. masses -- 3.3996 4.1086 3.2031 Frc consts -- 0.2768 0.5060 0.5391 IR Inten -- 0.6528 2.3327 0.0190 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 0.06 -0.07 0.00 -0.03 0.00 0.00 -0.03 2 6 0.07 0.03 0.06 0.17 -0.03 -0.01 -0.14 -0.06 -0.06 3 6 -0.07 0.03 -0.06 0.17 0.03 -0.01 0.14 -0.06 0.06 4 6 -0.02 0.13 -0.06 -0.07 0.00 -0.03 0.00 0.00 0.03 5 1 0.01 0.09 0.10 -0.25 0.02 0.19 0.13 0.01 -0.22 6 1 0.02 0.14 0.05 -0.21 -0.02 -0.28 0.11 0.05 0.13 7 1 -0.02 0.09 -0.10 -0.25 -0.02 0.19 -0.13 0.01 0.22 8 1 -0.02 0.14 -0.05 -0.21 0.02 -0.28 -0.11 0.05 -0.13 9 6 0.12 0.01 0.20 0.17 0.00 -0.08 -0.02 -0.07 0.15 10 1 0.29 -0.02 0.49 0.13 0.02 -0.13 0.07 0.01 0.46 11 6 -0.12 0.01 -0.20 0.17 0.00 -0.09 0.02 -0.07 -0.15 12 1 -0.29 -0.02 -0.49 0.13 -0.02 -0.13 -0.07 0.01 -0.46 13 1 -0.02 0.03 0.05 0.25 0.03 -0.04 0.14 -0.06 0.11 14 1 0.02 0.03 -0.05 0.25 -0.03 -0.04 -0.14 -0.06 -0.11 15 6 -0.08 -0.06 -0.03 0.00 0.00 0.16 0.12 -0.01 0.05 16 1 -0.14 -0.05 -0.03 0.00 0.03 0.14 0.21 -0.07 0.07 17 6 0.08 -0.06 0.03 0.00 0.00 0.16 -0.12 -0.01 -0.05 18 1 0.14 -0.05 0.03 0.00 -0.03 0.14 -0.21 -0.07 -0.07 19 8 0.05 -0.08 -0.04 -0.15 -0.04 -0.04 -0.08 0.10 0.05 20 8 -0.05 -0.08 0.04 -0.15 0.04 -0.04 0.08 0.10 -0.05 21 6 0.00 -0.03 0.00 -0.13 0.00 0.06 0.00 0.04 0.00 22 1 0.00 0.03 0.00 -0.16 0.00 0.16 0.00 -0.09 0.00 23 1 0.00 -0.02 0.00 -0.04 0.00 0.05 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 570.4874 622.2499 691.0453 Red. masses -- 4.4277 6.3789 7.2655 Frc consts -- 0.8490 1.4552 2.0442 IR Inten -- 0.1529 3.0243 0.0221 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.17 -0.18 0.01 0.04 -0.20 -0.01 0.00 0.00 2 6 0.09 0.05 -0.15 0.02 0.35 -0.02 0.00 -0.04 -0.02 3 6 -0.09 0.05 0.15 0.02 -0.35 -0.02 0.00 0.04 -0.02 4 6 -0.03 -0.17 0.18 0.01 -0.04 -0.20 -0.01 0.00 0.00 5 1 0.01 -0.14 -0.17 -0.03 -0.07 -0.07 -0.03 0.01 0.02 6 1 -0.01 -0.11 -0.28 -0.03 -0.09 -0.16 -0.02 0.01 -0.03 7 1 -0.01 -0.14 0.17 -0.03 0.07 -0.07 -0.03 -0.01 0.02 8 1 0.01 -0.11 0.28 -0.03 0.09 -0.16 -0.02 -0.01 -0.03 9 6 0.18 0.12 0.02 -0.16 0.01 0.08 0.04 0.00 -0.02 10 1 0.37 0.00 0.21 0.01 -0.17 0.09 0.07 0.03 0.10 11 6 -0.18 0.12 -0.02 -0.16 -0.01 0.08 0.04 0.00 -0.02 12 1 -0.37 0.00 -0.21 0.01 0.17 0.09 0.07 -0.03 0.10 13 1 -0.04 0.05 0.00 0.08 -0.33 -0.06 0.06 0.04 -0.03 14 1 0.04 0.05 0.00 0.08 0.33 -0.06 0.06 -0.04 -0.03 15 6 0.00 0.07 0.09 0.10 -0.04 0.19 -0.13 -0.07 0.12 16 1 0.11 0.02 0.10 0.09 0.20 0.07 0.06 0.17 0.00 17 6 0.00 0.07 -0.09 0.10 0.04 0.19 -0.13 0.07 0.12 18 1 -0.11 0.02 -0.10 0.09 -0.20 0.07 0.06 -0.17 0.00 19 8 -0.01 -0.03 -0.01 0.00 0.00 -0.02 -0.05 0.38 0.02 20 8 0.01 -0.03 0.01 0.00 0.00 -0.02 -0.05 -0.38 0.02 21 6 0.00 -0.06 0.00 0.02 0.00 -0.02 0.23 0.00 -0.20 22 1 0.00 -0.06 0.00 0.02 0.00 -0.01 0.18 0.00 0.04 23 1 0.00 -0.04 0.00 0.04 0.00 -0.02 0.57 0.00 -0.24 13 14 15 A A A Frequencies -- 748.8568 793.7225 826.8370 Red. masses -- 5.6988 1.2882 1.5246 Frc consts -- 1.8829 0.4781 0.6141 IR Inten -- 0.9762 19.0729 58.6421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 0.09 0.00 0.02 0.03 0.01 -0.03 2 6 -0.09 0.11 0.00 0.00 0.00 0.00 0.02 0.03 0.02 3 6 0.09 0.11 0.00 0.00 0.00 0.00 0.02 -0.03 0.02 4 6 0.04 -0.02 0.01 0.09 0.00 0.02 0.03 -0.01 -0.03 5 1 0.12 -0.05 -0.19 -0.26 0.30 0.28 -0.04 0.05 0.05 6 1 0.08 -0.05 0.20 -0.22 -0.28 -0.28 -0.04 -0.09 -0.07 7 1 -0.12 -0.05 0.19 -0.26 -0.30 0.28 -0.04 -0.05 0.05 8 1 -0.08 -0.05 -0.20 -0.22 0.28 -0.28 -0.04 0.09 -0.07 9 6 -0.14 -0.11 0.07 -0.04 0.00 -0.01 0.04 0.00 0.11 10 1 -0.18 -0.02 0.11 0.07 -0.02 0.18 -0.29 -0.02 -0.60 11 6 0.14 -0.11 -0.07 -0.04 0.00 -0.01 0.04 0.00 0.11 12 1 0.18 -0.02 -0.11 0.07 0.02 0.18 -0.29 0.02 -0.60 13 1 -0.12 0.10 -0.12 -0.04 0.00 0.01 0.00 -0.02 -0.01 14 1 0.12 0.10 0.12 -0.04 0.00 0.01 0.00 0.02 -0.01 15 6 -0.04 0.21 0.20 -0.01 0.00 -0.03 -0.03 -0.02 -0.06 16 1 -0.05 0.18 0.21 -0.02 -0.04 -0.02 -0.05 -0.08 -0.02 17 6 0.04 0.21 -0.20 -0.01 0.00 -0.03 -0.03 0.02 -0.06 18 1 0.05 0.18 -0.21 -0.02 0.04 -0.02 -0.05 0.08 -0.02 19 8 0.17 -0.13 -0.04 0.00 0.00 0.00 -0.02 0.03 0.01 20 8 -0.17 -0.13 0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 21 6 0.00 -0.08 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.29 0.00 0.00 0.00 0.02 -0.02 0.00 0.04 23 1 0.00 0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 16 17 18 A A A Frequencies -- 895.0793 907.2500 924.2713 Red. masses -- 3.4170 2.5127 2.9625 Frc consts -- 1.6130 1.2186 1.4911 IR Inten -- 22.3796 19.2012 13.5282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.18 0.02 -0.01 -0.07 0.03 -0.05 0.02 2 6 0.03 -0.06 0.02 -0.09 -0.11 -0.02 0.03 0.25 0.00 3 6 -0.03 -0.06 -0.02 -0.09 0.11 -0.02 -0.03 0.25 0.00 4 6 0.00 0.03 -0.18 0.02 0.01 -0.07 -0.03 -0.05 -0.02 5 1 -0.02 -0.06 0.25 -0.06 0.17 -0.08 -0.03 -0.20 0.18 6 1 0.01 -0.01 0.20 -0.07 -0.15 -0.09 -0.04 -0.17 -0.03 7 1 0.02 -0.06 -0.25 -0.06 -0.17 -0.08 0.03 -0.20 -0.18 8 1 -0.01 -0.01 -0.20 -0.07 0.15 -0.09 0.04 -0.17 0.03 9 6 0.11 0.03 -0.03 0.01 0.00 0.04 -0.06 -0.08 0.03 10 1 0.09 -0.09 -0.26 -0.20 0.12 -0.17 0.02 -0.20 -0.04 11 6 -0.11 0.03 0.03 0.01 0.00 0.04 0.06 -0.08 -0.03 12 1 -0.09 -0.09 0.26 -0.20 -0.12 -0.17 -0.02 -0.20 0.04 13 1 -0.01 -0.07 -0.07 -0.32 0.09 -0.18 -0.03 0.21 0.06 14 1 0.01 -0.07 0.07 -0.32 -0.09 -0.18 0.03 0.21 -0.06 15 6 0.04 0.03 0.22 0.01 0.12 0.14 0.00 -0.09 0.00 16 1 0.10 -0.23 0.29 0.13 0.33 0.01 0.04 -0.41 0.13 17 6 -0.04 0.03 -0.22 0.01 -0.12 0.14 0.00 -0.09 0.00 18 1 -0.10 -0.23 -0.29 0.13 -0.33 0.01 -0.04 -0.41 -0.13 19 8 -0.02 0.05 0.02 0.05 -0.02 -0.03 -0.04 0.04 0.02 20 8 0.02 0.05 -0.02 0.05 0.02 -0.03 0.04 0.04 -0.02 21 6 0.00 -0.10 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 22 1 0.00 -0.31 0.00 0.05 0.00 -0.07 0.00 -0.24 0.00 23 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 20 21 A A A Frequencies -- 955.4853 965.2361 969.1227 Red. masses -- 1.5816 1.8182 2.3862 Frc consts -- 0.8507 0.9981 1.3204 IR Inten -- 0.1915 0.6731 8.4571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.03 0.10 0.00 -0.06 -0.01 0.14 0.15 2 6 -0.01 0.02 0.00 0.03 -0.04 0.02 0.01 0.08 -0.09 3 6 0.01 0.02 0.00 -0.03 -0.04 -0.02 0.01 -0.08 -0.09 4 6 0.08 -0.01 0.03 -0.10 0.00 0.06 -0.01 -0.14 0.15 5 1 0.11 0.01 -0.27 -0.10 0.03 0.18 -0.01 0.15 0.09 6 1 0.07 -0.02 0.23 -0.07 0.11 -0.40 0.00 0.17 0.09 7 1 -0.11 0.01 0.27 0.10 0.03 -0.18 -0.01 -0.15 0.09 8 1 -0.07 -0.02 -0.23 0.07 0.11 0.40 0.00 -0.17 0.09 9 6 0.09 -0.01 0.10 -0.04 0.01 0.11 0.02 0.00 -0.01 10 1 -0.19 -0.06 -0.54 -0.34 0.18 -0.22 0.06 -0.10 -0.12 11 6 -0.09 -0.01 -0.10 0.04 0.01 -0.11 0.02 0.00 -0.01 12 1 0.19 -0.06 0.54 0.34 0.18 0.22 0.06 0.10 -0.11 13 1 0.00 0.02 0.02 0.00 -0.03 -0.03 -0.08 -0.07 -0.46 14 1 0.00 0.02 -0.02 0.00 -0.03 0.03 -0.08 0.07 -0.46 15 6 -0.02 -0.01 -0.02 -0.01 0.01 0.03 -0.01 0.07 -0.01 16 1 -0.01 0.01 -0.03 -0.11 -0.02 0.04 -0.11 0.29 -0.12 17 6 0.02 -0.01 0.02 0.01 0.01 -0.03 -0.01 -0.07 -0.01 18 1 0.01 0.01 0.03 0.11 -0.02 -0.04 -0.11 -0.29 -0.12 19 8 -0.01 0.00 0.00 0.01 0.04 0.00 0.01 0.01 0.00 20 8 0.01 0.00 0.00 -0.01 0.03 0.00 0.01 -0.01 0.00 21 6 0.00 0.01 0.00 0.00 -0.08 0.00 -0.03 0.00 -0.01 22 1 0.00 0.01 0.00 0.00 -0.22 0.00 -0.05 0.00 0.10 23 1 0.00 -0.04 0.00 0.00 0.06 0.00 0.09 0.00 -0.02 22 23 24 A A A Frequencies -- 991.9347 994.7105 1035.6992 Red. masses -- 1.5932 1.8491 2.0489 Frc consts -- 0.9236 1.0780 1.2949 IR Inten -- 3.7392 44.7573 5.7699 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.06 -0.01 0.05 0.01 0.04 -0.01 2 6 0.00 0.00 0.02 0.00 0.01 -0.02 0.04 -0.09 -0.04 3 6 0.00 0.00 0.02 0.00 0.01 0.02 0.04 0.09 -0.04 4 6 0.00 0.02 -0.02 -0.06 -0.01 -0.05 0.01 -0.04 -0.01 5 1 0.01 -0.05 -0.01 -0.08 -0.06 0.24 0.02 -0.03 0.02 6 1 0.00 -0.02 0.00 -0.05 -0.03 -0.12 0.02 0.23 -0.17 7 1 0.01 0.05 -0.01 0.08 -0.06 -0.24 0.02 0.03 0.02 8 1 0.00 0.02 0.00 0.05 -0.03 0.12 0.02 -0.23 -0.17 9 6 0.00 0.00 -0.01 0.02 0.00 0.05 -0.09 -0.03 0.06 10 1 0.01 0.01 0.04 -0.07 -0.01 -0.16 -0.08 -0.08 0.00 11 6 0.00 0.00 -0.01 -0.02 0.00 -0.05 -0.09 0.03 0.06 12 1 0.01 -0.01 0.04 0.07 -0.01 0.16 -0.08 0.08 0.00 13 1 -0.11 0.00 0.07 0.02 0.00 0.08 0.38 0.09 -0.26 14 1 -0.11 0.00 0.07 -0.02 0.00 -0.08 0.38 -0.09 -0.26 15 6 0.05 0.05 -0.02 0.08 0.00 0.01 -0.05 -0.04 0.06 16 1 0.06 0.00 0.00 0.36 0.09 -0.03 -0.12 -0.23 0.14 17 6 0.05 -0.05 -0.02 -0.08 0.00 -0.01 -0.05 0.04 0.05 18 1 0.06 0.00 0.00 -0.36 0.09 0.03 -0.12 0.23 0.14 19 8 0.02 0.01 0.04 -0.02 -0.08 0.00 0.03 -0.07 0.00 20 8 0.02 -0.01 0.04 0.02 -0.08 0.00 0.03 0.07 0.00 21 6 -0.15 0.00 -0.11 0.00 0.16 0.00 0.04 0.00 -0.11 22 1 -0.31 0.00 0.66 0.00 0.61 0.00 -0.02 0.00 0.10 23 1 0.58 0.00 -0.17 0.00 -0.18 0.00 0.28 0.00 -0.12 25 26 27 A A A Frequencies -- 1048.9231 1056.3123 1075.1777 Red. masses -- 2.2647 1.2777 2.3482 Frc consts -- 1.4681 0.8399 1.5994 IR Inten -- 5.2091 0.0100 19.8820 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.02 -0.01 0.00 -0.02 0.05 -0.01 0.02 2 6 0.08 -0.05 0.01 0.01 -0.01 0.02 -0.06 0.01 -0.03 3 6 0.08 0.05 0.01 -0.01 -0.01 -0.02 0.06 0.01 0.03 4 6 0.02 0.02 -0.02 0.01 0.00 0.02 -0.05 -0.01 -0.02 5 1 0.03 -0.29 0.15 0.02 0.00 -0.05 -0.05 0.07 0.08 6 1 0.04 0.32 -0.26 0.02 0.06 -0.01 -0.05 -0.17 -0.01 7 1 0.03 0.29 0.15 -0.02 0.00 0.05 0.05 0.06 -0.08 8 1 0.04 -0.32 -0.26 -0.02 0.06 0.01 0.05 -0.16 0.01 9 6 -0.10 -0.01 0.04 -0.02 0.00 -0.01 0.04 -0.01 0.00 10 1 0.04 -0.18 0.03 -0.03 0.05 0.05 0.12 -0.19 -0.11 11 6 -0.10 0.01 0.04 0.02 0.00 0.01 -0.04 -0.01 0.00 12 1 0.04 0.18 0.03 0.03 0.05 -0.05 -0.12 -0.19 0.12 13 1 0.02 0.05 -0.06 -0.07 0.00 -0.09 0.38 0.02 0.17 14 1 0.01 -0.05 -0.06 0.07 0.00 0.09 -0.38 0.01 -0.17 15 6 0.02 0.09 -0.05 -0.06 -0.01 0.04 0.09 0.03 -0.08 16 1 0.25 0.16 -0.09 -0.13 -0.16 0.09 -0.17 0.00 -0.03 17 6 0.02 -0.09 -0.05 0.06 -0.01 -0.04 -0.09 0.03 0.08 18 1 0.25 -0.16 -0.09 0.13 -0.16 -0.09 0.17 0.01 0.03 19 8 0.01 0.09 -0.03 -0.06 0.03 0.00 0.07 0.07 -0.07 20 8 0.01 -0.09 -0.03 0.06 0.03 0.00 -0.07 0.07 0.07 21 6 -0.10 0.00 0.14 0.00 -0.01 0.00 0.00 -0.19 0.00 22 1 -0.04 0.00 -0.02 0.00 0.46 0.00 0.00 0.42 0.00 23 1 -0.23 0.00 0.12 0.00 -0.78 0.00 0.00 -0.31 0.00 28 29 30 A A A Frequencies -- 1085.2361 1089.9751 1093.2464 Red. masses -- 1.5609 1.2791 1.5880 Frc consts -- 1.0831 0.8953 1.1183 IR Inten -- 6.2751 1.9646 10.3937 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 0.03 -0.01 -0.01 0.01 -0.06 -0.01 0.02 2 6 0.02 0.02 -0.04 -0.01 -0.03 -0.03 0.05 -0.01 -0.03 3 6 0.02 -0.02 -0.04 -0.01 0.03 -0.03 -0.05 -0.01 0.03 4 6 0.01 0.11 0.03 -0.01 0.01 0.01 0.06 -0.01 -0.02 5 1 -0.01 -0.18 0.11 0.01 0.25 -0.19 0.06 -0.20 0.00 6 1 0.01 0.05 -0.07 -0.02 -0.18 0.14 0.04 0.12 0.07 7 1 -0.01 0.18 0.11 0.01 -0.25 -0.19 -0.06 -0.19 0.01 8 1 0.01 -0.05 -0.07 -0.02 0.18 0.14 -0.04 0.12 -0.07 9 6 0.00 0.00 0.01 -0.02 -0.02 0.02 -0.02 0.03 0.01 10 1 0.09 -0.15 -0.09 -0.06 0.03 0.00 -0.13 0.20 0.07 11 6 0.00 -0.01 0.02 -0.02 0.02 0.02 0.02 0.03 -0.01 12 1 0.08 0.15 -0.09 -0.06 -0.03 0.00 0.13 0.20 -0.07 13 1 0.01 -0.01 0.30 0.47 0.03 0.05 -0.50 -0.03 0.19 14 1 0.00 0.01 0.30 0.47 -0.03 0.05 0.50 -0.03 -0.19 15 6 -0.07 0.00 0.01 0.03 -0.05 0.00 0.08 0.00 -0.05 16 1 -0.27 0.43 -0.18 0.05 0.27 -0.14 0.11 -0.20 0.05 17 6 -0.07 0.00 0.01 0.03 0.05 0.00 -0.08 0.00 0.05 18 1 -0.27 -0.43 -0.18 0.04 -0.27 -0.14 -0.11 -0.20 -0.05 19 8 0.02 -0.05 0.00 0.02 0.02 -0.01 0.04 0.02 -0.03 20 8 0.02 0.05 0.00 0.02 -0.02 -0.01 -0.04 0.02 0.03 21 6 0.04 0.00 -0.05 -0.08 0.00 0.05 0.00 -0.07 0.00 22 1 0.02 0.00 -0.02 -0.08 0.00 0.11 0.00 0.16 0.00 23 1 0.11 0.00 -0.05 -0.04 0.00 0.04 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1116.8279 1130.2388 1136.2761 Red. masses -- 1.5752 1.3608 1.1387 Frc consts -- 1.1576 1.0242 0.8662 IR Inten -- 0.9403 25.8746 0.1272 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.07 0.02 0.05 -0.02 0.07 0.00 0.00 2 6 0.00 -0.01 -0.09 -0.03 0.03 0.05 0.01 -0.01 0.01 3 6 0.00 -0.01 0.09 -0.03 -0.03 0.05 -0.01 -0.01 -0.01 4 6 -0.01 -0.02 -0.07 0.02 -0.05 -0.02 -0.07 0.00 0.00 5 1 0.00 -0.05 0.08 -0.03 -0.22 0.22 -0.03 0.44 -0.15 6 1 -0.04 -0.21 0.10 0.01 0.11 -0.09 -0.05 -0.41 0.14 7 1 0.00 -0.05 -0.08 -0.03 0.22 0.22 0.03 0.44 0.15 8 1 0.04 -0.21 -0.10 0.01 -0.11 -0.09 0.05 -0.41 -0.14 9 6 -0.02 0.01 0.02 0.04 0.00 -0.02 0.00 0.01 0.00 10 1 -0.12 0.16 0.03 -0.26 0.46 0.15 -0.04 0.07 0.02 11 6 0.02 0.01 -0.02 0.04 0.00 -0.02 0.00 0.01 0.00 12 1 0.12 0.16 -0.03 -0.26 -0.46 0.15 0.04 0.06 -0.02 13 1 0.01 -0.01 0.55 0.13 -0.02 -0.05 -0.24 -0.01 -0.06 14 1 -0.01 -0.01 -0.55 0.13 0.02 -0.05 0.24 -0.01 0.06 15 6 -0.10 0.01 0.01 -0.06 -0.03 -0.01 0.01 0.00 -0.01 16 1 -0.10 0.19 -0.07 0.04 0.19 -0.11 0.04 -0.14 0.05 17 6 0.10 0.01 -0.01 -0.06 0.03 -0.01 -0.01 0.00 0.01 18 1 0.10 0.19 0.07 0.04 -0.18 -0.11 -0.04 -0.14 -0.05 19 8 -0.02 0.01 0.01 0.03 -0.01 -0.01 0.00 0.00 0.00 20 8 0.02 0.01 -0.01 0.03 0.01 -0.01 0.00 0.00 0.00 21 6 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 22 1 0.00 -0.15 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 23 1 0.00 -0.13 0.00 0.03 0.00 0.00 0.00 0.03 0.00 34 35 36 A A A Frequencies -- 1145.3541 1161.6932 1194.7629 Red. masses -- 2.7371 2.0743 1.7136 Frc consts -- 2.1155 1.6493 1.4412 IR Inten -- 116.4896 63.5183 4.3915 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.03 0.01 -0.01 0.05 0.00 0.13 -0.05 2 6 -0.02 -0.03 -0.07 -0.04 0.01 -0.10 0.00 -0.03 0.07 3 6 -0.02 0.03 -0.06 -0.04 -0.01 -0.10 0.00 0.03 0.07 4 6 0.02 0.01 0.03 0.01 0.01 0.05 0.00 -0.13 -0.05 5 1 0.03 0.05 -0.03 0.01 0.16 -0.07 0.02 0.25 -0.16 6 1 -0.01 0.29 -0.27 0.00 0.35 -0.27 0.00 0.23 -0.14 7 1 0.03 -0.05 -0.03 0.01 -0.16 -0.07 0.02 -0.25 -0.16 8 1 -0.01 -0.29 -0.27 0.00 -0.35 -0.27 0.00 -0.23 -0.14 9 6 -0.03 0.00 0.02 0.02 0.02 0.01 0.01 0.00 -0.01 10 1 -0.27 0.32 0.08 -0.06 0.07 -0.06 0.16 -0.21 -0.05 11 6 -0.03 0.00 0.02 0.02 -0.02 0.01 0.01 0.00 -0.01 12 1 -0.27 -0.32 0.08 -0.06 -0.07 -0.06 0.16 0.21 -0.05 13 1 0.02 0.01 0.14 -0.25 -0.03 0.31 -0.04 0.01 0.32 14 1 0.02 -0.01 0.14 -0.25 0.03 0.31 -0.04 -0.01 0.32 15 6 0.19 0.00 -0.02 -0.01 -0.11 0.05 -0.04 -0.02 -0.02 16 1 -0.19 0.14 -0.06 0.02 -0.21 0.09 0.26 0.23 -0.12 17 6 0.19 0.00 -0.02 -0.01 0.11 0.05 -0.04 0.02 -0.02 18 1 -0.19 -0.14 -0.06 0.02 0.21 0.09 0.26 -0.23 -0.12 19 8 -0.13 0.00 0.06 0.07 0.03 -0.05 -0.02 -0.04 0.03 20 8 -0.13 0.00 0.06 0.07 -0.03 -0.05 -0.02 0.04 0.03 21 6 0.10 0.00 -0.06 -0.11 0.00 0.07 0.04 0.00 -0.03 22 1 0.05 0.00 -0.02 -0.08 0.00 0.08 0.02 0.00 -0.02 23 1 -0.11 0.00 -0.01 0.02 0.00 0.03 0.02 0.00 -0.02 37 38 39 A A A Frequencies -- 1210.6266 1213.0590 1218.2644 Red. masses -- 2.1931 1.4898 1.6185 Frc consts -- 1.8938 1.2917 1.4153 IR Inten -- 0.1261 1.9097 9.8076 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 -0.01 0.00 0.02 0.02 -0.05 0.02 2 6 -0.04 -0.02 -0.14 0.07 0.02 -0.03 -0.09 -0.01 -0.04 3 6 0.04 -0.02 0.14 -0.07 0.02 0.03 -0.09 0.01 -0.04 4 6 0.00 0.00 -0.08 0.01 0.00 -0.02 0.02 0.05 0.02 5 1 0.01 0.01 0.02 0.03 0.07 -0.08 -0.03 -0.22 0.19 6 1 -0.03 0.12 -0.10 0.00 -0.05 0.07 -0.01 -0.02 -0.03 7 1 -0.01 0.01 -0.02 -0.03 0.07 0.08 -0.03 0.22 0.19 8 1 0.03 0.12 0.10 0.00 -0.05 -0.06 -0.01 0.02 -0.03 9 6 0.01 -0.02 0.02 -0.04 0.00 0.01 0.02 -0.01 0.00 10 1 -0.08 0.09 0.00 -0.05 0.04 0.03 0.11 -0.18 -0.12 11 6 -0.01 -0.02 -0.02 0.04 0.00 -0.01 0.02 0.01 0.00 12 1 0.08 0.09 -0.01 0.05 0.04 -0.03 0.11 0.18 -0.12 13 1 0.13 -0.01 -0.41 0.08 0.02 -0.23 0.01 0.01 -0.25 14 1 -0.13 -0.01 0.41 -0.08 0.02 0.23 0.01 -0.01 -0.25 15 6 -0.10 0.07 -0.10 0.00 -0.07 0.02 0.03 -0.10 0.00 16 1 0.26 -0.37 0.11 0.41 0.35 -0.17 0.50 0.07 -0.07 17 6 0.10 0.07 0.10 0.00 -0.07 -0.02 0.03 0.10 0.00 18 1 -0.25 -0.37 -0.11 -0.42 0.35 0.17 0.50 -0.06 -0.07 19 8 0.00 -0.01 -0.01 0.03 0.05 -0.04 -0.03 -0.03 0.03 20 8 0.00 -0.01 0.01 -0.03 0.05 0.04 -0.03 0.03 0.03 21 6 0.00 -0.01 0.00 0.00 -0.05 0.00 0.02 0.00 -0.02 22 1 0.00 -0.03 0.00 0.00 -0.20 0.00 -0.02 0.00 0.08 23 1 0.00 0.09 0.00 0.00 -0.32 0.00 -0.06 0.00 0.00 40 41 42 A A A Frequencies -- 1230.7910 1241.2776 1262.7385 Red. masses -- 1.4906 1.7889 1.6025 Frc consts -- 1.3304 1.6240 1.5054 IR Inten -- 0.6188 2.9963 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.03 -0.02 -0.08 0.05 0.02 -0.01 -0.05 2 6 0.12 -0.01 0.06 0.07 0.06 -0.05 -0.08 -0.01 0.09 3 6 -0.12 -0.01 -0.06 0.07 -0.06 -0.05 0.08 -0.01 -0.09 4 6 0.02 0.00 0.03 -0.02 0.08 0.05 -0.02 -0.01 0.05 5 1 0.02 0.05 -0.09 0.03 0.21 -0.20 -0.10 0.01 0.12 6 1 0.03 -0.04 0.11 0.01 0.07 -0.03 0.06 0.09 0.00 7 1 -0.02 0.05 0.09 0.03 -0.21 -0.20 0.10 0.01 -0.12 8 1 -0.03 -0.04 -0.11 0.01 -0.07 -0.03 -0.06 0.09 0.00 9 6 -0.02 -0.02 -0.01 -0.01 0.01 0.01 0.02 0.01 -0.02 10 1 -0.12 0.18 0.09 -0.16 0.24 0.07 0.10 -0.12 -0.04 11 6 0.02 -0.02 0.01 -0.01 -0.01 0.01 -0.02 0.01 0.02 12 1 0.12 0.18 -0.09 -0.16 -0.24 0.07 -0.10 -0.12 0.05 13 1 0.47 0.00 0.22 0.07 -0.04 0.04 -0.12 -0.01 0.26 14 1 -0.47 0.00 -0.22 0.07 0.04 0.04 0.12 -0.01 -0.26 15 6 0.00 0.05 0.00 -0.08 0.08 -0.01 -0.06 0.03 -0.02 16 1 0.20 -0.23 0.11 0.51 -0.08 0.04 0.45 -0.12 0.04 17 6 0.00 0.05 0.00 -0.08 -0.08 -0.01 0.06 0.03 0.02 18 1 -0.20 -0.23 -0.11 0.51 0.08 0.04 -0.45 -0.12 -0.04 19 8 -0.01 -0.01 0.00 -0.02 -0.03 0.02 0.03 0.01 -0.03 20 8 0.01 -0.01 0.00 -0.02 0.03 0.02 -0.03 0.01 0.03 21 6 0.00 -0.01 0.00 0.04 0.00 -0.03 0.00 0.02 0.00 22 1 0.00 0.12 0.00 0.05 0.00 -0.10 0.00 -0.34 0.00 23 1 0.00 0.15 0.00 0.08 0.00 -0.02 0.00 -0.32 0.00 43 44 45 A A A Frequencies -- 1265.6759 1283.8768 1287.7153 Red. masses -- 1.9356 1.1933 1.1447 Frc consts -- 1.8269 1.1589 1.1183 IR Inten -- 3.3493 10.4852 2.1081 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.00 -0.01 -0.05 0.00 0.02 0.02 2 6 -0.14 0.04 -0.02 -0.01 0.02 -0.03 0.00 0.01 -0.01 3 6 -0.14 -0.04 -0.03 0.01 0.02 0.03 0.00 -0.01 -0.01 4 6 0.02 -0.02 0.00 0.00 -0.01 0.05 0.00 -0.02 0.02 5 1 -0.05 -0.09 0.16 -0.29 0.06 0.34 0.10 -0.09 -0.07 6 1 0.00 0.09 -0.08 0.24 0.09 0.35 -0.09 -0.09 -0.08 7 1 -0.05 0.09 0.15 0.29 0.06 -0.34 0.10 0.09 -0.07 8 1 0.00 -0.09 -0.08 -0.24 0.09 -0.35 -0.09 0.09 -0.08 9 6 0.05 -0.01 -0.01 0.05 -0.04 -0.02 0.00 0.00 0.00 10 1 0.10 -0.13 -0.10 -0.14 0.23 0.07 0.00 0.01 0.00 11 6 0.05 0.01 -0.01 -0.05 -0.04 0.02 0.00 0.00 0.00 12 1 0.10 0.13 -0.10 0.14 0.23 -0.07 0.00 -0.01 0.00 13 1 0.47 -0.01 0.27 0.02 0.02 -0.11 0.04 0.00 0.07 14 1 0.47 0.01 0.27 -0.02 0.02 0.11 0.04 0.00 0.07 15 6 0.01 0.13 0.01 0.01 -0.01 0.00 -0.02 0.02 0.01 16 1 0.02 -0.21 0.13 -0.08 0.04 -0.02 0.00 -0.04 0.03 17 6 0.01 -0.13 0.01 -0.01 -0.01 0.00 -0.03 -0.02 0.01 18 1 0.02 0.21 0.13 0.08 0.04 0.02 0.00 0.04 0.03 19 8 0.00 0.02 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 20 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 21 6 0.00 0.00 0.01 0.00 0.00 0.00 0.07 0.00 -0.05 22 1 0.05 0.00 -0.15 0.00 -0.03 0.00 -0.14 0.00 0.64 23 1 0.12 0.00 -0.01 0.00 -0.03 0.00 -0.67 0.00 0.07 46 47 48 A A A Frequencies -- 1290.3706 1295.4343 1298.4882 Red. masses -- 1.4975 1.1777 1.5950 Frc consts -- 1.4691 1.1644 1.5845 IR Inten -- 4.3257 14.5352 11.3469 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.02 0.01 -0.06 -0.04 -0.01 -0.02 0.03 2 6 -0.04 0.02 0.03 -0.01 0.01 0.03 0.04 -0.01 -0.03 3 6 0.04 0.02 -0.03 -0.02 -0.01 0.03 -0.04 -0.01 0.03 4 6 -0.01 0.06 0.02 0.01 0.06 -0.04 0.01 -0.02 -0.03 5 1 0.20 -0.33 -0.04 -0.28 0.31 0.16 0.01 0.08 -0.06 6 1 -0.21 -0.29 -0.13 0.27 0.33 0.18 0.01 0.05 -0.01 7 1 -0.20 -0.33 0.04 -0.28 -0.31 0.16 -0.01 0.08 0.06 8 1 0.21 -0.29 0.13 0.27 -0.33 0.18 -0.01 0.05 0.01 9 6 0.09 -0.06 -0.05 0.01 0.00 -0.01 -0.02 0.01 0.01 10 1 -0.19 0.34 0.10 0.02 -0.02 0.00 0.00 -0.02 -0.01 11 6 -0.09 -0.06 0.05 0.01 0.00 -0.01 0.02 0.01 -0.01 12 1 0.19 0.34 -0.10 0.02 0.02 0.00 0.00 -0.02 0.01 13 1 0.01 0.01 -0.08 0.03 -0.01 -0.11 0.10 -0.01 -0.01 14 1 -0.01 0.01 0.08 0.03 0.01 -0.11 -0.10 -0.01 0.01 15 6 0.02 0.00 0.00 0.00 0.00 0.00 0.08 0.04 -0.03 16 1 0.02 0.01 0.00 -0.06 0.00 0.00 -0.25 -0.12 0.06 17 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.08 0.04 0.03 18 1 -0.02 0.01 0.00 -0.06 0.00 0.00 0.25 -0.12 -0.06 19 8 0.02 0.00 -0.01 0.01 0.00 0.00 0.04 -0.03 -0.01 20 8 -0.02 0.00 0.01 0.01 0.00 0.00 -0.04 -0.03 0.01 21 6 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 0.14 0.00 22 1 0.00 -0.14 0.00 -0.05 0.00 0.23 0.00 -0.63 0.00 23 1 0.00 -0.14 0.00 -0.24 0.00 0.02 0.00 -0.58 0.00 49 50 51 A A A Frequencies -- 1300.1901 1327.6234 1740.6119 Red. masses -- 1.4951 1.6350 8.4064 Frc consts -- 1.4891 1.6979 15.0060 IR Inten -- 25.2323 14.6069 0.0880 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.02 0.00 0.09 -0.08 0.00 0.01 0.00 2 6 -0.05 0.03 0.10 0.03 -0.06 -0.03 0.00 -0.04 0.00 3 6 -0.05 -0.03 0.10 -0.03 -0.06 0.03 0.00 0.04 0.00 4 6 0.00 0.07 0.02 0.00 0.09 0.08 0.00 -0.01 0.00 5 1 0.18 0.09 -0.32 0.00 -0.36 0.23 0.00 -0.01 0.01 6 1 -0.15 0.12 -0.40 -0.02 -0.36 0.25 0.00 -0.01 0.01 7 1 0.18 -0.09 -0.32 0.00 -0.36 -0.23 0.00 0.01 0.01 8 1 -0.15 -0.12 -0.40 0.02 -0.36 -0.25 0.00 0.01 0.01 9 6 0.03 0.00 -0.02 -0.07 0.05 0.04 -0.04 0.58 0.02 10 1 0.08 -0.06 -0.01 0.13 -0.23 -0.07 0.26 0.15 -0.13 11 6 0.03 0.00 -0.02 0.07 0.05 -0.04 -0.04 -0.58 0.02 12 1 0.08 0.06 -0.01 -0.13 -0.23 0.07 0.26 -0.15 -0.13 13 1 0.07 -0.02 -0.32 0.02 -0.03 -0.13 0.21 -0.01 -0.11 14 1 0.07 0.02 -0.32 -0.02 -0.03 0.13 0.21 0.01 -0.11 15 6 0.00 0.00 -0.01 -0.01 0.02 -0.02 0.00 -0.01 0.00 16 1 -0.14 0.02 -0.02 0.00 -0.07 0.03 0.00 0.01 0.00 17 6 0.00 0.00 -0.01 0.01 0.02 0.02 0.00 0.01 0.00 18 1 -0.14 -0.02 -0.02 0.00 -0.07 -0.03 0.00 -0.01 0.00 19 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.01 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 23 1 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2655.9424 2665.6868 2687.6546 Red. masses -- 1.0905 1.0812 1.0921 Frc consts -- 4.5323 4.5268 4.6477 IR Inten -- 20.1104 0.1364 85.1386 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 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 0.06 0.00 0.00 -0.06 0.00 0.00 5 1 0.00 0.00 0.00 0.35 0.18 0.27 0.34 0.18 0.27 6 1 0.02 -0.01 -0.01 0.42 -0.19 -0.24 0.42 -0.20 -0.24 7 1 0.00 0.00 0.00 -0.35 0.18 -0.27 0.34 -0.18 0.27 8 1 0.01 0.01 -0.01 -0.42 -0.19 0.24 0.42 0.20 -0.24 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 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 -0.51 0.00 -0.11 0.00 0.00 0.00 0.07 0.00 0.02 23 1 -0.09 0.00 -0.84 0.00 0.00 0.00 0.00 0.00 -0.01 55 56 57 A A A Frequencies -- 2693.2434 2699.5363 2701.9363 Red. masses -- 1.0671 1.0559 1.0537 Frc consts -- 4.5605 4.5335 4.5322 IR Inten -- 17.4381 54.1437 36.7481 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 -0.01 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 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 7 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.01 -0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 14 1 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 15 6 0.00 -0.02 -0.04 0.00 0.01 0.04 0.00 -0.01 -0.03 16 1 0.01 0.28 0.64 -0.01 -0.22 -0.49 0.01 0.18 0.40 17 6 0.00 -0.02 0.04 0.00 -0.01 0.04 0.00 0.01 -0.03 18 1 -0.01 0.28 -0.65 -0.01 0.22 -0.49 0.01 -0.18 0.40 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 -0.03 0.00 0.01 -0.04 0.00 0.01 22 1 0.00 0.00 0.00 0.52 0.00 0.14 0.63 0.00 0.17 23 1 0.00 0.00 0.00 -0.06 0.00 -0.35 -0.07 0.00 -0.40 58 59 60 A A A Frequencies -- 2717.1046 2718.5478 2745.6587 Red. masses -- 1.0676 1.0683 1.0518 Frc consts -- 4.6436 4.6517 4.6719 IR Inten -- 95.1062 2.9585 28.1457 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 0.03 0.03 2 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.01 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.03 -0.03 5 1 -0.03 -0.01 -0.02 0.04 0.02 0.03 -0.40 -0.18 -0.28 6 1 0.03 -0.01 -0.01 -0.04 0.02 0.02 0.40 -0.17 -0.20 7 1 0.03 -0.01 0.02 0.04 -0.02 0.03 0.40 -0.18 0.27 8 1 -0.03 -0.01 0.01 -0.04 -0.02 0.02 -0.40 -0.16 0.20 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.02 0.01 0.05 0.04 -0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.02 -0.01 0.05 -0.04 -0.02 0.00 0.00 0.00 13 1 -0.02 0.70 0.01 -0.02 0.69 0.01 0.00 -0.05 0.00 14 1 0.02 0.70 -0.01 -0.02 -0.69 0.01 0.00 -0.05 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 16 1 0.00 0.02 0.05 0.00 0.04 0.09 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 1 0.00 0.02 -0.05 0.00 -0.04 0.09 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 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 0.03 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 -- 2746.0439 2764.9287 2777.5829 Red. masses -- 1.0451 1.0716 1.0845 Frc consts -- 4.6431 4.8269 4.9295 IR Inten -- 41.9007 96.0253 89.2626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.40 0.18 0.28 0.00 0.00 0.00 0.02 0.01 0.01 6 1 -0.39 0.16 0.19 0.00 0.00 0.00 -0.02 0.01 0.01 7 1 0.41 -0.18 0.28 0.00 0.00 0.00 0.02 -0.01 0.01 8 1 -0.40 -0.16 0.20 0.00 0.00 0.00 -0.02 -0.01 0.01 9 6 0.00 0.00 0.00 0.04 0.04 -0.02 -0.04 -0.04 0.02 10 1 -0.03 -0.02 0.01 -0.51 -0.42 0.25 0.50 0.42 -0.25 11 6 0.00 0.00 0.00 -0.04 0.04 0.02 -0.04 0.04 0.02 12 1 -0.03 0.02 0.01 0.51 -0.42 -0.25 0.50 -0.42 -0.25 13 1 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 14 1 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 -0.02 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 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 -- 904.718641523.021171667.59001 X 0.99996 0.00000 -0.00873 Y 0.00000 1.00000 0.00000 Z 0.00873 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09574 0.05687 0.05194 Rotational constants (GHZ): 1.99481 1.18497 1.08225 Zero-point vibrational energy 484664.5 (Joules/Mol) 115.83759 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.58 224.46 325.90 332.21 478.72 (Kelvin) 502.76 534.85 657.81 768.97 820.80 895.28 994.26 1077.44 1141.99 1189.63 1287.82 1305.33 1329.82 1374.73 1388.76 1394.35 1427.17 1431.16 1490.14 1509.16 1519.80 1546.94 1561.41 1568.23 1572.94 1606.86 1626.16 1634.85 1647.91 1671.42 1719.00 1741.82 1745.32 1752.81 1770.83 1785.92 1816.80 1821.02 1847.21 1852.73 1856.55 1863.84 1868.23 1870.68 1910.15 2504.35 3821.30 3835.32 3866.93 3874.97 3884.03 3887.48 3909.30 3911.38 3950.39 3950.94 3978.11 3996.32 Zero-point correction= 0.184599 (Hartree/Particle) Thermal correction to Energy= 0.192917 Thermal correction to Enthalpy= 0.193861 Thermal correction to Gibbs Free Energy= 0.151647 Sum of electronic and zero-point Energies= 0.070927 Sum of electronic and thermal Energies= 0.079245 Sum of electronic and thermal Enthalpies= 0.080189 Sum of electronic and thermal Free Energies= 0.037976 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.057 35.040 88.846 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.220 Vibrational 119.280 29.078 18.658 Vibration 1 0.605 1.946 3.379 Vibration 2 0.620 1.896 2.598 Vibration 3 0.650 1.801 1.906 Vibration 4 0.653 1.794 1.872 Vibration 5 0.715 1.610 1.247 Vibration 6 0.727 1.576 1.169 Vibration 7 0.743 1.530 1.073 Vibration 8 0.815 1.345 0.774 Vibration 9 0.889 1.174 0.577 Vibration 10 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.176715D-69 -69.752728 -160.611591 Total V=0 0.143454D+16 15.156713 34.899621 Vib (Bot) 0.441766D-83 -83.354808 -191.931538 Vib (Bot) 1 0.197252D+01 0.295022 0.679313 Vib (Bot) 2 0.129746D+01 0.113093 0.260406 Vib (Bot) 3 0.870850D+00 -0.060057 -0.138286 Vib (Bot) 4 0.852667D+00 -0.069221 -0.159387 Vib (Bot) 5 0.560614D+00 -0.251336 -0.578722 Vib (Bot) 6 0.528184D+00 -0.277215 -0.638311 Vib (Bot) 7 0.489165D+00 -0.310545 -0.715056 Vib (Bot) 8 0.372880D+00 -0.428431 -0.986498 Vib (Bot) 9 0.297986D+00 -0.525804 -1.210708 Vib (Bot) 10 0.269649D+00 -0.569201 -1.310635 Vib (V=0) 0.358618D+02 1.554633 3.579674 Vib (V=0) 1 0.253491D+01 0.403962 0.930157 Vib (V=0) 2 0.189047D+01 0.276569 0.636823 Vib (V=0) 3 0.150418D+01 0.177300 0.408249 Vib (V=0) 4 0.148845D+01 0.172735 0.397738 Vib (V=0) 5 0.125119D+01 0.097324 0.224096 Vib (V=0) 6 0.122731D+01 0.088954 0.204824 Vib (V=0) 7 0.119949D+01 0.078996 0.181894 Vib (V=0) 8 0.112373D+01 0.050662 0.116654 Vib (V=0) 9 0.108206D+01 0.034252 0.078868 Vib (V=0) 10 0.106808D+01 0.028602 0.065859 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.542626D+06 5.734501 13.204176 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015701 -0.000002447 -0.000039313 2 6 0.000013342 -0.000029378 -0.000013823 3 6 -0.000018763 -0.000036431 -0.000041751 4 6 0.000033064 -0.000021209 -0.000029365 5 1 -0.000008724 0.000010758 0.000002257 6 1 -0.000002155 -0.000007623 0.000000269 7 1 0.000010148 0.000004782 0.000013040 8 1 -0.000002636 -0.000004435 0.000002831 9 6 -0.000034229 -0.000024977 0.000014974 10 1 0.000013746 0.000001700 0.000002033 11 6 0.000003025 -0.000015828 0.000038369 12 1 -0.000010349 0.000005470 -0.000006387 13 1 0.000013877 0.000010058 -0.000002115 14 1 -0.000005231 0.000011646 -0.000005832 15 6 0.000060986 0.000037601 0.000075674 16 1 -0.000008653 -0.000000524 -0.000014637 17 6 -0.000046212 0.000041432 -0.000035897 18 1 0.000013486 -0.000005520 0.000001257 19 8 -0.000014272 0.000017236 0.000015427 20 8 -0.000015127 0.000005298 -0.000032314 21 6 0.000046015 0.000042917 0.000075858 22 1 -0.000003623 -0.000009568 -0.000017956 23 1 -0.000022010 -0.000030958 -0.000002598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075858 RMS 0.000025310 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067119 RMS 0.000012742 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 --- 0.00304 0.00344 0.00346 0.01023 0.01399 Eigenvalues --- 0.01802 0.02106 0.02270 0.02288 0.03035 Eigenvalues --- 0.03080 0.03178 0.03335 0.03683 0.03890 Eigenvalues --- 0.04048 0.04118 0.04838 0.05031 0.05661 Eigenvalues --- 0.05791 0.06187 0.06267 0.06546 0.06942 Eigenvalues --- 0.07119 0.07348 0.07770 0.07935 0.08605 Eigenvalues --- 0.09081 0.09306 0.09597 0.09655 0.10126 Eigenvalues --- 0.14223 0.16039 0.18331 0.22470 0.23194 Eigenvalues --- 0.23600 0.24377 0.25006 0.25120 0.25241 Eigenvalues --- 0.25360 0.25400 0.25568 0.25905 0.26705 Eigenvalues --- 0.27436 0.28126 0.29568 0.29836 0.30204 Eigenvalues --- 0.30683 0.31716 0.33278 0.33301 0.34924 Eigenvalues --- 0.41819 0.46295 0.64354 Angle between quadratic step and forces= 53.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018908 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93046 -0.00001 0.00000 -0.00005 -0.00005 2.93041 R2 2.91811 -0.00003 0.00000 -0.00008 -0.00008 2.91803 R3 2.08553 -0.00001 0.00000 -0.00002 -0.00002 2.08550 R4 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 R5 2.86816 -0.00003 0.00000 -0.00003 -0.00003 2.86813 R6 2.09223 -0.00001 0.00000 -0.00004 -0.00004 2.09218 R7 2.93604 0.00005 0.00000 0.00015 0.00015 2.93619 R8 2.93045 0.00000 0.00000 -0.00004 -0.00004 2.93041 R9 2.86821 -0.00003 0.00000 -0.00008 -0.00008 2.86813 R10 2.09224 -0.00001 0.00000 -0.00005 -0.00005 2.09218 R11 2.93592 0.00007 0.00000 0.00027 0.00027 2.93619 R12 2.08555 -0.00001 0.00000 -0.00005 -0.00005 2.08550 R13 2.08772 0.00000 0.00000 0.00003 0.00003 2.08775 R14 2.03742 0.00001 0.00000 0.00003 0.00003 2.03745 R15 2.53611 -0.00002 0.00000 -0.00002 -0.00002 2.53609 R16 2.03740 0.00001 0.00000 0.00005 0.00005 2.03745 R17 2.09151 0.00001 0.00000 0.00004 0.00004 2.09154 R18 2.94353 -0.00003 0.00000 -0.00025 -0.00025 2.94328 R19 2.72848 0.00001 0.00000 -0.00007 -0.00007 2.72841 R20 2.09151 0.00001 0.00000 0.00003 0.00003 2.09154 R21 2.72830 0.00004 0.00000 0.00011 0.00011 2.72841 R22 2.71859 0.00000 0.00000 -0.00006 -0.00006 2.71853 R23 2.71834 0.00003 0.00000 0.00019 0.00019 2.71853 R24 2.07771 -0.00002 0.00000 -0.00011 -0.00011 2.07759 R25 2.07684 0.00003 0.00000 0.00013 0.00013 2.07698 A1 1.91980 0.00000 0.00000 0.00001 0.00001 1.91981 A2 1.91160 0.00000 0.00000 0.00000 0.00000 1.91160 A3 1.90685 0.00000 0.00000 0.00009 0.00009 1.90694 A4 1.92931 0.00000 0.00000 -0.00006 -0.00006 1.92925 A5 1.93617 -0.00001 0.00000 0.00001 0.00001 1.93618 A6 1.85907 0.00000 0.00000 -0.00005 -0.00005 1.85901 A7 1.87411 -0.00002 0.00000 -0.00023 -0.00023 1.87389 A8 1.93114 0.00000 0.00000 0.00014 0.00014 1.93128 A9 1.90723 0.00002 0.00000 0.00019 0.00019 1.90742 A10 1.97471 0.00000 0.00000 0.00002 0.00002 1.97472 A11 1.84540 0.00001 0.00000 0.00001 0.00001 1.84541 A12 1.92804 -0.00001 0.00000 -0.00013 -0.00013 1.92791 A13 1.87404 -0.00002 0.00000 -0.00015 -0.00015 1.87389 A14 1.93110 0.00001 0.00000 0.00018 0.00018 1.93128 A15 1.90734 0.00002 0.00000 0.00007 0.00007 1.90742 A16 1.97471 0.00000 0.00000 0.00001 0.00001 1.97472 A17 1.84536 0.00001 0.00000 0.00005 0.00005 1.84541 A18 1.92808 -0.00001 0.00000 -0.00017 -0.00017 1.92791 A19 1.91979 0.00000 0.00000 0.00002 0.00002 1.91981 A20 1.92930 0.00000 0.00000 -0.00005 -0.00005 1.92925 A21 1.93619 0.00000 0.00000 -0.00001 -0.00001 1.93618 A22 1.91152 0.00000 0.00000 0.00008 0.00008 1.91160 A23 1.90691 0.00000 0.00000 0.00002 0.00002 1.90694 A24 1.85907 0.00000 0.00000 -0.00006 -0.00006 1.85901 A25 2.08012 -0.00001 0.00000 -0.00008 -0.00008 2.08004 A26 1.99983 0.00000 0.00000 -0.00001 -0.00001 1.99982 A27 2.20312 0.00001 0.00000 0.00010 0.00010 2.20322 A28 1.99979 0.00000 0.00000 0.00002 0.00002 1.99982 A29 2.08011 -0.00001 0.00000 -0.00008 -0.00008 2.08004 A30 2.20317 0.00001 0.00000 0.00006 0.00006 2.20322 A31 1.95127 -0.00001 0.00000 -0.00028 -0.00028 1.95099 A32 1.91456 -0.00001 0.00000 -0.00004 -0.00004 1.91452 A33 1.95085 0.00001 0.00000 0.00001 0.00001 1.95086 A34 1.99159 0.00001 0.00000 0.00015 0.00015 1.99173 A35 1.81445 -0.00001 0.00000 0.00007 0.00007 1.81452 A36 1.83627 0.00001 0.00000 0.00012 0.00012 1.83639 A37 1.91446 0.00000 0.00000 0.00007 0.00007 1.91452 A38 1.95120 -0.00001 0.00000 -0.00021 -0.00021 1.95099 A39 1.95076 0.00002 0.00000 0.00010 0.00010 1.95086 A40 1.99152 0.00001 0.00000 0.00021 0.00021 1.99173 A41 1.83643 -0.00001 0.00000 -0.00004 -0.00004 1.83639 A42 1.81464 -0.00001 0.00000 -0.00012 -0.00012 1.81452 A43 1.91060 0.00002 0.00000 0.00005 0.00005 1.91066 A44 1.91067 0.00001 0.00000 -0.00001 -0.00001 1.91066 A45 1.87067 -0.00003 0.00000 -0.00009 -0.00009 1.87058 A46 1.87343 0.00001 0.00000 0.00010 0.00010 1.87353 A47 1.91187 0.00001 0.00000 0.00009 0.00009 1.91196 A48 1.87355 0.00000 0.00000 -0.00002 -0.00002 1.87353 A49 1.91221 -0.00001 0.00000 -0.00026 -0.00026 1.91196 A50 2.01640 0.00001 0.00000 0.00018 0.00018 2.01658 D1 -0.95480 -0.00001 0.00000 -0.00020 -0.00020 -0.95500 D2 -3.11757 0.00000 0.00000 -0.00016 -0.00016 -3.11773 D3 1.03897 -0.00001 0.00000 -0.00021 -0.00021 1.03876 D4 1.16899 -0.00001 0.00000 -0.00027 -0.00027 1.16872 D5 -0.99379 0.00000 0.00000 -0.00023 -0.00023 -0.99401 D6 -3.12043 0.00000 0.00000 -0.00028 -0.00028 -3.12071 D7 -3.08402 -0.00001 0.00000 -0.00028 -0.00028 -3.08430 D8 1.03638 0.00000 0.00000 -0.00023 -0.00023 1.03615 D9 -1.09026 0.00000 0.00000 -0.00029 -0.00029 -1.09054 D10 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D11 2.11298 0.00000 0.00000 0.00018 0.00018 2.11317 D12 -2.11192 0.00000 0.00000 0.00007 0.00007 -2.11185 D13 -2.11330 0.00000 0.00000 0.00013 0.00013 -2.11317 D14 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D15 2.05807 0.00000 0.00000 0.00010 0.00010 2.05817 D16 2.11161 0.00000 0.00000 0.00023 0.00023 2.11184 D17 -2.05848 0.00001 0.00000 0.00031 0.00031 -2.05817 D18 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D19 -2.12262 0.00001 0.00000 0.00004 0.00004 -2.12258 D20 1.00364 0.00001 0.00000 0.00020 0.00020 1.00385 D21 0.01335 0.00000 0.00000 0.00007 0.00007 0.01341 D22 3.13961 0.00001 0.00000 0.00023 0.00023 3.13984 D23 2.12574 -0.00001 0.00000 -0.00007 -0.00007 2.12567 D24 -1.03118 0.00000 0.00000 0.00009 0.00009 -1.03109 D25 -1.03575 0.00001 0.00000 0.00022 0.00022 -1.03553 D26 3.02021 0.00001 0.00000 0.00005 0.00005 3.02026 D27 0.99416 0.00001 0.00000 0.00027 0.00027 0.99443 D28 0.97652 0.00000 0.00000 0.00005 0.00005 0.97657 D29 -1.25070 -0.00001 0.00000 -0.00012 -0.00012 -1.25082 D30 3.00643 0.00000 0.00000 0.00010 0.00010 3.00653 D31 3.11892 0.00000 0.00000 0.00001 0.00001 3.11893 D32 0.89170 -0.00001 0.00000 -0.00016 -0.00016 0.89154 D33 -1.13435 0.00000 0.00000 0.00006 0.00006 -1.13429 D34 0.95497 0.00001 0.00000 0.00002 0.00002 0.95500 D35 -1.16874 0.00001 0.00000 0.00002 0.00002 -1.16872 D36 3.08427 0.00001 0.00000 0.00003 0.00003 3.08430 D37 3.11768 0.00000 0.00000 0.00005 0.00005 3.11773 D38 0.99397 0.00000 0.00000 0.00005 0.00005 0.99401 D39 -1.03621 0.00000 0.00000 0.00006 0.00006 -1.03615 D40 -1.03876 0.00000 0.00000 0.00000 0.00000 -1.03876 D41 3.12071 0.00000 0.00000 0.00000 0.00000 3.12071 D42 1.09053 0.00000 0.00000 0.00001 0.00001 1.09055 D43 -1.00381 -0.00001 0.00000 -0.00004 -0.00004 -1.00385 D44 2.12260 -0.00001 0.00000 -0.00002 -0.00002 2.12258 D45 -3.13967 -0.00001 0.00000 -0.00016 -0.00016 -3.13984 D46 -0.01326 0.00000 0.00000 -0.00015 -0.00015 -0.01341 D47 1.03108 0.00000 0.00000 0.00000 0.00000 1.03109 D48 -2.12569 0.00001 0.00000 0.00002 0.00002 -2.12567 D49 -3.02023 -0.00001 0.00000 -0.00003 -0.00003 -3.02026 D50 1.03552 -0.00001 0.00000 0.00001 0.00001 1.03553 D51 -0.99432 -0.00002 0.00000 -0.00012 -0.00012 -0.99443 D52 1.25074 0.00000 0.00000 0.00008 0.00008 1.25082 D53 -0.97669 0.00001 0.00000 0.00012 0.00012 -0.97657 D54 -3.00653 0.00000 0.00000 0.00000 0.00000 -3.00653 D55 -0.89167 0.00000 0.00000 0.00013 0.00013 -0.89154 D56 -3.11911 0.00001 0.00000 0.00018 0.00018 -3.11893 D57 1.13424 0.00000 0.00000 0.00005 0.00005 1.13429 D58 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D59 -3.12508 -0.00001 0.00000 -0.00010 -0.00010 -3.12518 D60 3.12509 0.00001 0.00000 0.00009 0.00009 3.12518 D61 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D62 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D63 2.20466 -0.00001 0.00000 -0.00020 -0.00020 2.20446 D64 -2.10074 -0.00002 0.00000 -0.00026 -0.00026 -2.10100 D65 -2.20461 0.00001 0.00000 0.00015 0.00015 -2.20446 D66 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D67 1.97770 0.00000 0.00000 0.00003 0.00003 1.97773 D68 2.10108 0.00001 0.00000 -0.00008 -0.00008 2.10100 D69 -1.97758 0.00000 0.00000 -0.00015 -0.00015 -1.97773 D70 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D71 1.88032 0.00000 0.00000 0.00025 0.00025 1.88057 D72 -2.29528 -0.00001 0.00000 -0.00004 -0.00004 -2.29532 D73 -0.19652 0.00001 0.00000 0.00022 0.00022 -0.19630 D74 -1.88062 0.00000 0.00000 0.00005 0.00005 -1.88057 D75 0.19615 0.00000 0.00000 0.00015 0.00015 0.19630 D76 2.29501 0.00001 0.00000 0.00032 0.00032 2.29532 D77 -0.32263 0.00001 0.00000 0.00000 0.00000 -0.32263 D78 -2.33071 0.00001 0.00000 0.00003 0.00003 -2.33068 D79 1.75069 -0.00001 0.00000 -0.00031 -0.00031 1.75037 D80 0.32278 -0.00001 0.00000 -0.00016 -0.00016 0.32263 D81 2.33078 0.00000 0.00000 -0.00010 -0.00010 2.33068 D82 -1.75031 0.00000 0.00000 -0.00006 -0.00006 -1.75037 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001000 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-7.886389D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5507 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5442 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1036 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1048 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5178 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1072 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5537 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.5507 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5178 -DE/DX = 0.0 ! ! R10 R(3,13) 1.1072 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5536 -DE/DX = 0.0001 ! ! R12 R(4,7) 1.1036 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1048 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0782 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3421 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0781 -DE/DX = 0.0 ! ! R17 R(15,16) 1.1068 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5576 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4439 -DE/DX = 0.0 ! ! R20 R(17,18) 1.1068 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4438 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4386 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4385 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0995 -DE/DX = 0.0 ! ! R25 R(21,23) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.9963 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.5265 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.2542 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.5414 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.9344 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.5166 -DE/DX = 0.0 ! ! A7 A(1,2,9) 107.3788 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.646 -DE/DX = 0.0 ! ! A9 A(1,2,17) 109.2763 -DE/DX = 0.0 ! ! A10 A(9,2,14) 113.1423 -DE/DX = 0.0 ! ! A11 A(9,2,17) 105.7337 -DE/DX = 0.0 ! ! A12 A(14,2,17) 110.4684 -DE/DX = 0.0 ! ! A13 A(4,3,11) 107.3744 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.6436 -DE/DX = 0.0 ! ! A15 A(4,3,15) 109.2827 -DE/DX = 0.0 ! ! A16 A(11,3,13) 113.1427 -DE/DX = 0.0 ! ! A17 A(11,3,15) 105.7315 -DE/DX = 0.0 ! ! A18 A(13,3,15) 110.4709 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.996 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.5405 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.9356 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.5222 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.2582 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.5169 -DE/DX = 0.0 ! ! A25 A(2,9,10) 119.1818 -DE/DX = 0.0 ! ! A26 A(2,9,11) 114.5818 -DE/DX = 0.0 ! ! A27 A(10,9,11) 126.2298 -DE/DX = 0.0 ! ! A28 A(3,11,9) 114.5796 -DE/DX = 0.0 ! ! A29 A(3,11,12) 119.1818 -DE/DX = 0.0 ! ! A30 A(9,11,12) 126.2321 -DE/DX = 0.0 ! ! A31 A(3,15,16) 111.7994 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.6962 -DE/DX = 0.0 ! ! A33 A(3,15,20) 111.7755 -DE/DX = 0.0 ! ! A34 A(16,15,17) 114.1094 -DE/DX = 0.0 ! ! A35 A(16,15,20) 103.9603 -DE/DX = 0.0 ! ! A36 A(17,15,20) 105.2106 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.6904 -DE/DX = 0.0 ! ! A38 A(2,17,18) 111.7955 -DE/DX = 0.0 ! ! A39 A(2,17,19) 111.7702 -DE/DX = 0.0 ! ! A40 A(15,17,18) 114.1058 -DE/DX = 0.0 ! ! A41 A(15,17,19) 105.22 -DE/DX = 0.0 ! ! A42 A(18,17,19) 103.9711 -DE/DX = 0.0 ! ! A43 A(17,19,21) 109.4694 -DE/DX = 0.0 ! ! A44 A(15,20,21) 109.4733 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.1818 -DE/DX = 0.0 ! ! A46 A(19,21,22) 107.3397 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5421 -DE/DX = 0.0 ! ! A48 A(20,21,22) 107.3466 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5618 -DE/DX = 0.0 ! ! A50 A(22,21,23) 115.5314 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -54.7058 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -178.6238 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 59.5286 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 66.9781 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -56.9399 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -178.7875 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -176.7016 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 59.3804 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -62.4672 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0059 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 121.0651 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -121.0039 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -121.083 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.012 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 117.9189 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.9866 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -117.9424 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0115 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -121.6171 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 57.5046 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) 0.7647 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) 179.8865 -DE/DX = 0.0 ! ! D23 D(17,2,9,10) 121.7961 -DE/DX = 0.0 ! ! D24 D(17,2,9,11) -59.0822 -DE/DX = 0.0 ! ! D25 D(1,2,17,15) -59.3443 -DE/DX = 0.0 ! ! D26 D(1,2,17,18) 173.0454 -DE/DX = 0.0 ! ! D27 D(1,2,17,19) 56.9614 -DE/DX = 0.0 ! ! D28 D(9,2,17,15) 55.9502 -DE/DX = 0.0 ! ! D29 D(9,2,17,18) -71.66 -DE/DX = 0.0 ! ! D30 D(9,2,17,19) 172.256 -DE/DX = 0.0 ! ! D31 D(14,2,17,15) 178.701 -DE/DX = 0.0 ! ! D32 D(14,2,17,18) 51.0908 -DE/DX = 0.0 ! ! D33 D(14,2,17,19) -64.9932 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 54.716 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -66.9638 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) 176.7156 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) 178.63 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 56.9502 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -59.3703 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -59.5167 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) 178.8035 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 62.4829 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -57.5142 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 121.616 -DE/DX = 0.0 ! ! D45 D(13,3,11,9) -179.8901 -DE/DX = 0.0 ! ! D46 D(13,3,11,12) -0.7599 -DE/DX = 0.0 ! ! D47 D(15,3,11,9) 59.0768 -DE/DX = 0.0 ! ! D48 D(15,3,11,12) -121.793 -DE/DX = 0.0 ! ! D49 D(4,3,15,16) -173.0465 -DE/DX = 0.0 ! ! D50 D(4,3,15,17) 59.331 -DE/DX = 0.0 ! ! D51 D(4,3,15,20) -56.9701 -DE/DX = 0.0 ! ! D52 D(11,3,15,16) 71.6622 -DE/DX = 0.0 ! ! D53 D(11,3,15,17) -55.9604 -DE/DX = 0.0 ! ! D54 D(11,3,15,20) -172.2615 -DE/DX = 0.0 ! ! D55 D(13,3,15,16) -51.0891 -DE/DX = 0.0 ! ! D56 D(13,3,15,17) -178.7117 -DE/DX = 0.0 ! ! D57 D(13,3,15,20) 64.9872 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0049 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) -179.0536 -DE/DX = 0.0 ! ! D60 D(10,9,11,3) 179.0544 -DE/DX = 0.0 ! ! D61 D(10,9,11,12) -0.0042 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0079 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 126.3178 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) -120.3633 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -126.315 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.005 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) 113.3139 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) 120.383 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) -113.307 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0119 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) 107.7347 -DE/DX = 0.0 ! ! D72 D(16,15,20,21) -131.5101 -DE/DX = 0.0 ! ! D73 D(17,15,20,21) -11.2595 -DE/DX = 0.0 ! ! D74 D(2,17,19,21) -107.7515 -DE/DX = 0.0 ! ! D75 D(15,17,19,21) 11.2385 -DE/DX = 0.0 ! ! D76 D(18,17,19,21) 131.4942 -DE/DX = 0.0 ! ! D77 D(17,19,21,20) -18.4854 -DE/DX = 0.0 ! ! D78 D(17,19,21,22) -133.5397 -DE/DX = 0.0 ! ! D79 D(17,19,21,23) 100.3069 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) 18.4942 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) 133.5439 -DE/DX = 0.0 ! ! D82 D(15,20,21,23) -100.2854 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RPM6|ZDO|C9H12O2|XLT15|06-Feb-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,2.0458647845,0.1856919262,1.6825407402|C,3.073 9057022,1.1914468677,1.1025681862|C,0.6624861583,1.8729819502,0.391674 9304|C,0.6162973055,0.5896824829,1.2610235775|H,2.282328542,-0.8311467 913,1.3246486022|H,2.1409181629,0.161372464,2.7829640298|H,0.135859198 1,-0.2244730823,0.6915332362|H,-0.0195901527,0.7717098387,2.1459192105 |C,2.8514924736,1.2527180649,-0.397559724|H,3.6656230543,1.0066766689, -1.0601838892|C,1.6090480241,1.6038042276,-0.7638569805|H,1.2433169534 ,1.6912310317,-1.7743012608|H,-0.3554282498,2.1585578625,0.0628766725| H,4.1053144458,0.897866494,1.3779050635|C,1.3121553176,3.023362666,1.2 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File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 11:47:36 2018.